smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000003832375 561683623 /nfs/dbraw/zinc/68/36/23/561683623.db2.gz HJSKHBHZEYJWNS-NRFANRHFSA-N -2 0 508.506 2.367 1 30 KEEFRL COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@@H]2O ZINC000004533603 561694992 /nfs/dbraw/zinc/69/49/92/561694992.db2.gz DRYDKQOPVBDZMQ-ZKHWAINJSA-N -2 0 638.578 2.164 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000013724736 561724956 /nfs/dbraw/zinc/72/49/56/561724956.db2.gz RNBKLLRHZMICDI-FQEVSTJZSA-N -2 0 512.469 2.197 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1F ZINC000013724744 561724949 /nfs/dbraw/zinc/72/49/49/561724949.db2.gz HMVAVIHLGREXJV-SFHVURJKSA-N -2 0 512.469 2.197 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1F ZINC000013724752 561725056 /nfs/dbraw/zinc/72/50/56/561725056.db2.gz DZFXSEGBQJGJOL-FQEVSTJZSA-N -2 0 512.469 2.197 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1Cl ZINC000014947153 561744446 /nfs/dbraw/zinc/74/44/46/561744446.db2.gz FGSNZDJAIBTUQP-YOEHRIQHSA-N -2 0 540.978 2.135 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1Cl ZINC000014947154 561744484 /nfs/dbraw/zinc/74/44/84/561744484.db2.gz FGSNZDJAIBTUQP-WMLDXEAASA-N -2 0 540.978 2.135 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccc(Cl)c1 ZINC000014947155 561744460 /nfs/dbraw/zinc/74/44/60/561744460.db2.gz QMXUGTZIEHBWFZ-WMZOPIPTSA-N -2 0 540.978 2.135 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccc(Cl)c1 ZINC000014947156 561744464 /nfs/dbraw/zinc/74/44/64/561744464.db2.gz QMXUGTZIEHBWFZ-FUHWJXTLSA-N -2 0 540.978 2.135 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccc(Cl)cc1 ZINC000014947157 561744508 /nfs/dbraw/zinc/74/45/08/561744508.db2.gz OEBCBEBTDIUMRU-WMZOPIPTSA-N -2 0 540.978 2.135 1 30 KEEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccc(Cl)cc1 ZINC000014947158 561744463 /nfs/dbraw/zinc/74/44/63/561744463.db2.gz OEBCBEBTDIUMRU-FUHWJXTLSA-N -2 0 540.978 2.135 1 30 KEEFRL CCN(N=Cc1c2ccccc2c(C=NNC2=NCCN2P(=O)([O-])[O-])c2ccccc12)C1=NCCN1 ZINC000026250877 561774111 /nfs/dbraw/zinc/77/41/11/561774111.db2.gz PWDVMSHGDVOTJT-QSXCDPBRSA-N -2 0 506.507 2.296 1 30 KEEFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21 ZINC000026471324 561790559 /nfs/dbraw/zinc/79/05/59/561790559.db2.gz WYWYWWXXDPYLBT-FQEVSTJZSA-N -3 0 661.653 2.146 1 30 KEEFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21 ZINC000026471332 561790537 /nfs/dbraw/zinc/79/05/37/561790537.db2.gz WYWYWWXXDPYLBT-HXUWFJFHSA-N -3 0 661.653 2.146 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCC)[C@H]1OC(=O)CCC)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026576252 561800096 /nfs/dbraw/zinc/80/00/96/561800096.db2.gz SVFVLTOWILALBP-VHGNZEIKSA-N -3 0 678.684 2.406 1 30 KEEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCCC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026576321 561800098 /nfs/dbraw/zinc/80/00/98/561800098.db2.gz YXIGRYAWHMBJAO-OWEDENPLSA-N -3 0 668.106 2.166 1 30 KEEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCCC(=O)c3cc(O)c([O-])c(Cl)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026576322 561800119 /nfs/dbraw/zinc/80/01/19/561800119.db2.gz YXIGRYAWHMBJAO-PKDIIYGFSA-N -3 0 668.106 2.166 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC3CCCCC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026578061 561802618 /nfs/dbraw/zinc/80/26/18/561802618.db2.gz PGBNLDLXVYLXPH-VHGNZEIKSA-N -3 0 662.685 2.225 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC)C(=O)[O-])C(=O)[O-])cc1 ZINC000026971683 561830454 /nfs/dbraw/zinc/83/04/54/561830454.db2.gz NMFSAWRHVAFOCB-JWQCQUIFSA-N -2 0 575.622 2.204 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)[O-])C(C)C)C(=O)[O-])cc1 ZINC000026971694 561830457 /nfs/dbraw/zinc/83/04/57/561830457.db2.gz GTNAKOCPDLZWNR-AOYPEHQESA-N -2 0 575.622 2.060 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C(=O)[O-])cc1 ZINC000026974658 561830831 /nfs/dbraw/zinc/83/08/31/561830831.db2.gz IUCLUOPVCCDUOQ-KTERKQDUSA-N -2 0 589.649 2.450 1 30 KEEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl ZINC000027100159 561838494 /nfs/dbraw/zinc/83/84/94/561838494.db2.gz BMZCNNDNFOPBLI-FKBYEOEOSA-N -2 0 645.175 2.258 1 30 KEEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl ZINC000027100168 561838542 /nfs/dbraw/zinc/83/85/42/561838542.db2.gz BMZCNNDNFOPBLI-FSSWDIPSSA-N -2 0 645.175 2.258 1 30 KEEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl ZINC000027100174 561838500 /nfs/dbraw/zinc/83/85/00/561838500.db2.gz BMZCNNDNFOPBLI-FDFHNCONSA-N -2 0 645.175 2.258 1 30 KEEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1Cl ZINC000027100181 561838549 /nfs/dbraw/zinc/83/85/49/561838549.db2.gz BMZCNNDNFOPBLI-BHIFYINESA-N -2 0 645.175 2.258 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1csc(C)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 ZINC000027104132 561839593 /nfs/dbraw/zinc/83/95/93/561839593.db2.gz IJXGKMCVPKEJAK-WYTJEVSJSA-N -2 0 575.636 2.031 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCS(=O)(=O)[N-]C(C)=O)C(=O)[O-])c(F)c1 ZINC000027300550 561849008 /nfs/dbraw/zinc/84/90/08/561849008.db2.gz IWQOUTFXOKASCQ-QHCPKHFHSA-N -2 0 585.614 2.198 1 30 KEEFRL C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1Cl ZINC000027524829 561865909 /nfs/dbraw/zinc/86/59/09/561865909.db2.gz BJWCOCPYUFMOQD-SFHVURJKSA-N -2 0 546.367 2.500 1 30 KEEFRL C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1c(Cl)cc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1Cl ZINC000027524830 561865879 /nfs/dbraw/zinc/86/58/79/561865879.db2.gz BJWCOCPYUFMOQD-GOSISDBHSA-N -2 0 546.367 2.500 1 30 KEEFRL C#CCN(Cc1ccc2nc(SC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027636780 561874575 /nfs/dbraw/zinc/87/45/75/561874575.db2.gz DCKFFQJSXRAFLO-FQEVSTJZSA-N -2 0 508.556 2.333 1 30 KEEFRL C#CCN(Cc1ccc2nc(SC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027636781 561874681 /nfs/dbraw/zinc/87/46/81/561874681.db2.gz DCKFFQJSXRAFLO-HXUWFJFHSA-N -2 0 508.556 2.333 1 30 KEEFRL C#CCN(Cc1ccc2nc(NCC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027643523 561875591 /nfs/dbraw/zinc/87/55/91/561875591.db2.gz MZVIDWDDGQCUPL-NRFANRHFSA-N -2 0 505.531 2.043 1 30 KEEFRL C#CCN(Cc1ccc2nc(NCC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027643531 561875532 /nfs/dbraw/zinc/87/55/32/561875532.db2.gz MZVIDWDDGQCUPL-OAQYLSRUSA-N -2 0 505.531 2.043 1 30 KEEFRL C#CCN(Cc1ccc2nc(OCC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027646183 561875940 /nfs/dbraw/zinc/87/59/40/561875940.db2.gz RLRKXUVCLUEKFG-NRFANRHFSA-N -2 0 506.515 2.009 1 30 KEEFRL C#CCN(Cc1ccc2nc(OCC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027646189 561875931 /nfs/dbraw/zinc/87/59/31/561875931.db2.gz RLRKXUVCLUEKFG-OAQYLSRUSA-N -2 0 506.515 2.009 1 30 KEEFRL C#CCN(Cc1ccc2nc(-n3ccnc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027649920 561876414 /nfs/dbraw/zinc/87/64/14/561876414.db2.gz BHOOQXJZJJORGK-JOCHJYFZSA-N -2 0 528.525 2.209 1 30 KEEFRL C#CCN(Cc1ccc2nc(-n3ccnc3)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027649925 561876407 /nfs/dbraw/zinc/87/64/07/561876407.db2.gz BHOOQXJZJJORGK-QFIPXVFZSA-N -2 0 528.525 2.209 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])C(=O)[O-])c(F)c1 ZINC000027896657 561890271 /nfs/dbraw/zinc/89/02/71/561890271.db2.gz KZXWXFJWJIVZFH-RPBOFIJWSA-N -3 0 651.648 2.106 1 30 KEEFRL COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1 ZINC000028821916 561966572 /nfs/dbraw/zinc/96/65/72/561966572.db2.gz MIWKSVSJZMYHBD-SFTDATJTSA-N -2 0 517.475 2.075 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC(C)(C)C(=O)[O-])cc1 ZINC000029252071 562011315 /nfs/dbraw/zinc/01/13/15/562011315.db2.gz YUAIKFXOTPNSNN-QHCPKHFHSA-N -2 0 561.595 2.226 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(CC)[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000029314864 562012372 /nfs/dbraw/zinc/01/23/72/562012372.db2.gz NSRYIBCJDQIGKF-BDYUSTAISA-N -3 0 665.675 2.449 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029318040 562012584 /nfs/dbraw/zinc/01/25/84/562012584.db2.gz UEOHFABEMIXPIA-DQEYMECFSA-N -3 0 619.631 2.023 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000029318045 562012772 /nfs/dbraw/zinc/01/27/72/562012772.db2.gz VMDDIRQABBRSHF-AHWVRZQESA-N -3 0 651.648 2.058 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N2CCC[C@@H]2C(=O)[O-])cc1 ZINC000029318536 562012789 /nfs/dbraw/zinc/01/27/89/562012789.db2.gz AACSFCJARKSGGX-LOSJGSFVSA-N -2 0 573.606 2.322 1 30 KEEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N2CCC[C@H]2C(=O)[O-])cc1 ZINC000029318541 562012818 /nfs/dbraw/zinc/01/28/18/562012818.db2.gz AACSFCJARKSGGX-DQEYMECFSA-N -2 0 573.606 2.322 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(CC#C)[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000029319166 562012861 /nfs/dbraw/zinc/01/28/61/562012861.db2.gz GVYMVJJKRNNURW-XCZPVHLTSA-N -3 0 675.670 2.062 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029555209 562031953 /nfs/dbraw/zinc/03/19/53/562031953.db2.gz OKGZNBAJEZRMEG-AHWVRZQESA-N -2 0 612.647 2.438 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCc2nnnn2CCCC(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029555213 562031942 /nfs/dbraw/zinc/03/19/42/562031942.db2.gz OKGZNBAJEZRMEG-AZGAKELHSA-N -2 0 612.647 2.438 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[n-]2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029555438 562032061 /nfs/dbraw/zinc/03/20/61/562032061.db2.gz SHTBECWTWGDPKZ-PWBHZWRTSA-N -2 0 597.636 2.125 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)c2nnn[n-]2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029555442 562032051 /nfs/dbraw/zinc/03/20/51/562032051.db2.gz SHTBECWTWGDPKZ-OYMMJLNRSA-N -2 0 597.636 2.125 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000029559614 562032828 /nfs/dbraw/zinc/03/28/28/562032828.db2.gz WAEWPFGNCDZDNF-YCBZPQNCSA-N -2 0 636.691 2.133 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029560398 562032890 /nfs/dbraw/zinc/03/28/90/562032890.db2.gz GIMQSJOVQUNSIH-WYMJOSIYSA-N -3 0 645.669 2.098 1 30 KEEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N(C)[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000029560400 562032910 /nfs/dbraw/zinc/03/29/10/562032910.db2.gz GIMQSJOVQUNSIH-DOEKTCAHSA-N -3 0 645.669 2.098 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CC[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](O)[C@H](C)Cc1ccccc1 ZINC000029564689 562034077 /nfs/dbraw/zinc/03/40/77/562034077.db2.gz CBYABJNRNPSOFP-LXQXVMAUSA-N -2 0 636.735 2.444 1 30 KEEFRL NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1 ZINC000034718084 562040312 /nfs/dbraw/zinc/04/03/12/562040312.db2.gz OHRYCEHSEHQRKH-UHFFFAOYSA-N -2 0 617.475 2.154 1 30 KEEFRL COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)[C@@H](N)CCC(=O)[O-])c(OC)c2)ccc1OC(=O)[C@@H](N)CCC(=O)[O-] ZINC000044281717 562653216 /nfs/dbraw/zinc/65/32/16/562653216.db2.gz KIWSNQUBEPTHQS-LHVYAWJFSA-N -2 0 626.615 2.154 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CNC(N)=O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000049615390 562666665 /nfs/dbraw/zinc/66/66/65/562666665.db2.gz LFUSWWZJGJBCJQ-IZTNVKLCSA-N -2 0 718.797 2.467 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](O)[C@@H](C)Cc1ccccc1 ZINC000049682796 562669243 /nfs/dbraw/zinc/66/92/43/562669243.db2.gz YQJGFEMAMZRZOE-JVCNFDDISA-N -3 0 648.702 2.313 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](CO)O2)[C@@H](O)[C@H](C)Cc1ccccc1 ZINC000049799760 562685401 /nfs/dbraw/zinc/68/54/01/562685401.db2.gz ALLWMULFARBKMB-CKHHWVKFSA-N -2 0 634.719 2.220 1 30 KEEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](O)[C@H](C)Cc1ccccc1 ZINC000049802077 562685463 /nfs/dbraw/zinc/68/54/63/562685463.db2.gz YQJGFEMAMZRZOE-FGICSGBJSA-N -3 0 648.702 2.313 1 30 KEEFRL COc1c(N2CCN(CN3C(=O)/C(=N\[O-])c4ccccc43)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000066104850 562711761 /nfs/dbraw/zinc/71/17/61/562711761.db2.gz IVEVNQWDBQMODU-ANYBSYGZSA-N -2 0 535.532 2.487 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@@H](CCC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112832 562712115 /nfs/dbraw/zinc/71/21/15/562712115.db2.gz OKSATHLTROVBTJ-QYZOEREBSA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112835 562712086 /nfs/dbraw/zinc/71/20/86/562712086.db2.gz OKSATHLTROVBTJ-QRVBRYPASA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@@H](CCC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112838 562712089 /nfs/dbraw/zinc/71/20/89/562712089.db2.gz OKSATHLTROVBTJ-CEXWTWQISA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112841 562712101 /nfs/dbraw/zinc/71/21/01/562712101.db2.gz OKSATHLTROVBTJ-GUDVDZBRSA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066123432 562712475 /nfs/dbraw/zinc/71/24/75/562712475.db2.gz KEOKIKNGKDOHGH-GBESFXJTSA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066123434 562712517 /nfs/dbraw/zinc/71/25/17/562712517.db2.gz KEOKIKNGKDOHGH-IPMKNSEASA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066123435 562712515 /nfs/dbraw/zinc/71/25/15/562712515.db2.gz KEOKIKNGKDOHGH-CEXWTWQISA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066123437 562712508 /nfs/dbraw/zinc/71/25/08/562712508.db2.gz KEOKIKNGKDOHGH-GUDVDZBRSA-N -2 0 501.621 2.409 1 30 KEEFRL CCCCC[C@H](O)C/C=C1/C(=O)C[C@@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589450 571784615 /nfs/dbraw/zinc/78/46/15/571784615.db2.gz RPHLHZIDWIFTII-HARPWHGFSA-N -2 0 641.784 2.014 1 30 endogenous,in-man KEEFRL CCCCC[C@H](O)C/C=C1/C(=O)C[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589453 571784911 /nfs/dbraw/zinc/78/49/11/571784911.db2.gz RPHLHZIDWIFTII-FITFEAJMSA-N -2 0 641.784 2.014 1 30 endogenous,in-man KEEFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C([O-])=C6C(=O)[C@]5(O)C4=O)[C@H](C)C3)c(F)c21 ZINC000095607483 562782839 /nfs/dbraw/zinc/78/28/39/562782839.db2.gz NLLMQJKQOARWEN-CPGQOILCSA-N -2 0 820.847 2.297 1 30 KEEFRL CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(=O)NCN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)[O-])cn6C5CC5)CC4)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000095612998 562785978 /nfs/dbraw/zinc/78/59/78/562785978.db2.gz YYQHHSOHFAEOCX-GERBRBQTSA-N -3 0 800.841 2.084 1 30 KEEFRL C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCc4ccccc4)[C@H]2NC(=O)CC(C)C)CC(C(=O)[O-])(C(=O)[O-])[C@@H]1CC3 ZINC000095615121 562787098 /nfs/dbraw/zinc/78/70/98/562787098.db2.gz KORXNOWCVVACSW-DKFVUXLTSA-N -2 0 757.874 2.339 1 30 KEEFRL CC(=O)NC1=CC(=O)c2ccc(-c3[n-]c(C(=O)OCCOP(=O)([O-])[O-])cc4c5ccccc5nc3-4)nc2C1=O ZINC000100981012 562808550 /nfs/dbraw/zinc/80/85/50/562808550.db2.gz LNLXOELQWRIGLI-UHFFFAOYSA-N -3 0 550.420 2.395 1 30 KEEFRL CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)[N-]C(=O)OCCC#N)ccc3N2)c1=O ZINC000101051227 562808899 /nfs/dbraw/zinc/80/88/99/562808899.db2.gz SHZGGQLSBNQZLM-UHFFFAOYSA-N -2 0 603.639 2.006 1 30 KEEFRL C=CCOC(=O)[N-]S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)N2 ZINC000101051354 562808902 /nfs/dbraw/zinc/80/89/02/562808902.db2.gz JUEOUKGEDWBKDD-UHFFFAOYSA-N -2 0 590.640 2.278 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2cccs2)cc1 ZINC000101820938 562812243 /nfs/dbraw/zinc/81/22/43/562812243.db2.gz UIAXJIRCEXZTJD-WNBNNUDTSA-N -2 0 545.628 2.014 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2cccs2)cc1 ZINC000101820942 562812245 /nfs/dbraw/zinc/81/22/45/562812245.db2.gz UIAXJIRCEXZTJD-OJJSKHJLSA-N -2 0 545.628 2.014 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2ccc(C)cc2)cc1 ZINC000101833530 562812229 /nfs/dbraw/zinc/81/22/29/562812229.db2.gz CROCKPVRXAUNFT-MEXCQQPDSA-N -2 0 553.626 2.261 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2ccc(C)cc2)cc1 ZINC000101833535 562812232 /nfs/dbraw/zinc/81/22/32/562812232.db2.gz CROCKPVRXAUNFT-HQQBKKBHSA-N -2 0 553.626 2.261 1 30 KEEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000102778762 562813285 /nfs/dbraw/zinc/81/32/85/562813285.db2.gz LUEVROSCLILPJS-PHZMSIOZSA-N -2 0 608.656 2.405 1 30 KEEFRL COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@@H]2O ZINC000150347410 562843203 /nfs/dbraw/zinc/84/32/03/562843203.db2.gz DRYDKQOPVBDZMQ-HFEWAROQSA-N -2 0 638.578 2.164 1 30 KEEFRL COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@H]2O ZINC000150347861 565202004 /nfs/dbraw/zinc/20/20/04/565202004.db2.gz DRYDKQOPVBDZMQ-ZYTUNARQSA-N -2 0 638.578 2.164 1 30 biogenic,in-vitro KEEFRL COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@H]2O ZINC000150364547 565204155 /nfs/dbraw/zinc/20/41/55/565204155.db2.gz DRYDKQOPVBDZMQ-YAWWPCPNSA-N -2 0 638.578 2.164 1 30 biogenic,in-vitro KEEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Br)cc4)[C@H]3[C@H](O)[C@@H]12 ZINC000150536524 562843968 /nfs/dbraw/zinc/84/39/68/562843968.db2.gz LCOFSHGVISGMQK-SBPOKIJDSA-N -2 0 631.501 2.031 1 30 KEEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Br)cc4)[C@H]3[C@H](O)[C@H]12 ZINC000150536526 562843972 /nfs/dbraw/zinc/84/39/72/562843972.db2.gz LCOFSHGVISGMQK-XOTBRKJASA-N -2 0 631.501 2.031 1 30 KEEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Br)cc4)[C@@H]3[C@H](O)[C@@H]12 ZINC000150536528 562843958 /nfs/dbraw/zinc/84/39/58/562843958.db2.gz LCOFSHGVISGMQK-XYQFFVNOSA-N -2 0 631.501 2.031 1 30 KEEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@H](CSc4ccc(Br)cc4)[C@@H]3[C@H](O)[C@H]12 ZINC000150536529 562843954 /nfs/dbraw/zinc/84/39/54/562843954.db2.gz LCOFSHGVISGMQK-XGONBWKDSA-N -2 0 631.501 2.031 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150554053 562844688 /nfs/dbraw/zinc/84/46/88/562844688.db2.gz WVVWVGXFZGDPTN-TZOYRCABSA-N -2 0 686.220 2.222 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150554058 562844685 /nfs/dbraw/zinc/84/46/85/562844685.db2.gz WVVWVGXFZGDPTN-QJCFEGQGSA-N -2 0 686.220 2.222 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCN(C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150554062 562844681 /nfs/dbraw/zinc/84/46/81/562844681.db2.gz WVVWVGXFZGDPTN-IDYZAIHJSA-N -2 0 686.220 2.222 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150554066 562844691 /nfs/dbraw/zinc/84/46/91/562844691.db2.gz WVVWVGXFZGDPTN-ABCYJOGFSA-N -2 0 686.220 2.222 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCOCC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150584784 562845739 /nfs/dbraw/zinc/84/57/39/562845739.db2.gz QWYYHFWEXNLUAN-DKBPGFSOSA-N -2 0 673.177 2.307 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCOCC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150584787 562845750 /nfs/dbraw/zinc/84/57/50/562845750.db2.gz QWYYHFWEXNLUAN-DBRMMBLCSA-N -2 0 673.177 2.307 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCOCC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150584792 562845744 /nfs/dbraw/zinc/84/57/44/562845744.db2.gz QWYYHFWEXNLUAN-NPGWQRQMSA-N -2 0 673.177 2.307 1 30 KEEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCOCC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150584795 562845754 /nfs/dbraw/zinc/84/57/54/562845754.db2.gz QWYYHFWEXNLUAN-QOGRRDQGSA-N -2 0 673.177 2.307 1 30 KEEFRL COc1ccc2cc([C@H](C)C(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=CN[C@@H](CC(=O)[O-])C(=O)[O-])OC(C)=O)ccc2c1 ZINC000150610454 562848351 /nfs/dbraw/zinc/84/83/51/562848351.db2.gz XZEUISJLILPCOF-WZBBUUGNSA-N -2 0 675.640 2.221 1 30 KEEFRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(C(=O)[O-])cc1C(F)(F)F)C(S(=O)(=O)[O-])=C2 ZINC000169307966 562853971 /nfs/dbraw/zinc/85/39/71/562853971.db2.gz JCIKAQSOEASANV-IWIPYMOSSA-N -3 0 535.434 2.126 1 30 KEEFRL Cc1cc(I)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-] ZINC000169307971 562853956 /nfs/dbraw/zinc/85/39/56/562853956.db2.gz KTEXKENZUYDPAR-PGMHBOJBSA-N -2 0 563.351 2.322 1 30 KEEFRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(Br)cc1)C(S(=O)(=O)[O-])=C2 ZINC000169307972 562853958 /nfs/dbraw/zinc/85/39/58/562853958.db2.gz BDCZAGDCRBJPLT-HKWRFOASSA-N -2 0 502.324 2.171 1 30 KEEFRL 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