smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@@H]3SC2)s1 ZINC000001567518 551684537 /nfs/dbraw/zinc/68/45/37/551684537.db2.gz VTLCNEGVSVJLDN-LRDDRELGSA-N -1 0 548.455 1.846 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 ZINC000001567519 551684568 /nfs/dbraw/zinc/68/45/68/551684568.db2.gz VTLCNEGVSVJLDN-BLLLJJGKSA-N -1 0 548.455 1.846 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@@H]3SC2)s1 ZINC000001567520 551684565 /nfs/dbraw/zinc/68/45/65/551684565.db2.gz VTLCNEGVSVJLDN-WBMJQRKESA-N -1 0 548.455 1.846 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1 ZINC000001567521 551684570 /nfs/dbraw/zinc/68/45/70/551684570.db2.gz VTLCNEGVSVJLDN-MLGOLLRUSA-N -1 0 548.455 1.846 40 0 in-man KDABRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000001590742 551685574 /nfs/dbraw/zinc/68/55/74/551685574.db2.gz AHTGHRYUTABCAE-MRXNPFEDSA-N -1 0 510.555 1.526 40 0 KDABRM C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000002668024 552151975 /nfs/dbraw/zinc/15/19/75/552151975.db2.gz JIUQQLFQWGFIKL-AIGLXMAKSA-N -1 0 576.628 1.722 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc(Cl)cn4)[C@@H]3SC2)s1 ZINC000002807936 552196644 /nfs/dbraw/zinc/19/66/44/552196644.db2.gz PCITUFYFGPAUGA-XLIXJNEVSA-N -1 0 515.042 1.863 40 0 KDABRM CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)c1 ZINC000003097992 552287713 /nfs/dbraw/zinc/28/77/13/552287713.db2.gz YHXSMTDUJBWRBI-UUWJRZORSA-N -1 0 526.647 1.372 40 0 KDABRM CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O ZINC000003927805 552422584 /nfs/dbraw/zinc/42/25/84/552422584.db2.gz UMKHUVRCCMAOBN-RGZKPZSGSA-N -1 0 612.728 1.125 40 0 KDABRM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000004099183 552436699 /nfs/dbraw/zinc/43/66/99/552436699.db2.gz QNPQJKICJQEMBY-DAOOESDTSA-N -1 0 671.877 1.077 40 0 in-vitro KDABRM CN(C)c1cccc(Oc2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)CC2(CC(=O)[O-])CCCC2)c1 ZINC000004147907 552442940 /nfs/dbraw/zinc/44/29/40/552442940.db2.gz ZWTXFMPLBPHNNN-MOXQZVSFSA-N -1 0 500.556 1.780 40 0 biogenic,in-vitro KDABRM O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1 ZINC000004147912 552442867 /nfs/dbraw/zinc/44/28/67/552442867.db2.gz JYNGNBIULAHRHM-FNAHDJPLSA-N -1 0 522.518 1.138 40 0 biogenic,in-vitro KDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)CCCC1 ZINC000004147913 291728490 /nfs/dbraw/zinc/72/84/90/291728490.db2.gz FZYJHDGASWHOSH-UWXQAFAOSA-N -1 0 542.593 1.551 40 0 biogenic,in-vitro KDABRM O=C([O-])c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 ZINC000004147919 291728685 /nfs/dbraw/zinc/72/86/85/291728685.db2.gz AWVUMMTUYIVCGJ-UWHLTILDSA-N -1 0 503.475 1.487 40 0 biogenic,in-vitro KDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)CCCC1 ZINC000004147920 291728149 /nfs/dbraw/zinc/72/81/49/291728149.db2.gz UJNZFSHQVRENBP-BZRIBIQUSA-N -1 0 523.550 1.900 40 0 biogenic,in-vitro KDABRM NC(=O)[C@H](CNC(=O)[C@@H]1C[C@@H](SCc2ccc(F)cc2)CCN1C(=O)COCC(=O)[O-])c1cccs1 ZINC000004151635 342286031 /nfs/dbraw/zinc/28/60/31/342286031.db2.gz UAUGLUQLPCJCOE-OTWHNJEPSA-N -1 0 537.635 1.967 40 0 biogenic,in-vitro KDABRM COC(=O)[C@H](NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1C(=O)CCC(=O)[O-])C(C)C ZINC000004151717 291710446 /nfs/dbraw/zinc/71/04/46/291710446.db2.gz CIYIJKAGCKQCDQ-RIFZZMRRSA-N -1 0 565.567 1.522 40 0 biogenic,in-vitro KDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)CCCC1 ZINC000004259925 552453866 /nfs/dbraw/zinc/45/38/66/552453866.db2.gz ZZGUYPBTFSZIEG-VUEDXXQZSA-N -1 0 501.496 1.443 40 0 biogenic,in-vitro KDABRM O=C([O-])CC1(CC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)CCCC1 ZINC000004259938 291728163 /nfs/dbraw/zinc/72/81/63/291728163.db2.gz SRMUMBAUEAIQBT-MOXQZVSFSA-N -1 0 524.538 1.295 40 0 biogenic,in-vitro KDABRM CSCC[C@@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)[O-] ZINC000004544727 552465528 /nfs/dbraw/zinc/46/55/28/552465528.db2.gz RDQXFDPVOCUTTL-SQNIBIBYSA-N -1 0 563.458 1.802 40 0 KDABRM CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)[O-] ZINC000004544729 552465509 /nfs/dbraw/zinc/46/55/09/552465509.db2.gz RDQXFDPVOCUTTL-KURKYZTESA-N -1 0 563.458 1.802 40 0 KDABRM CSCC[C@@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)[O-] ZINC000004544732 552465512 /nfs/dbraw/zinc/46/55/12/552465512.db2.gz RDQXFDPVOCUTTL-FGTMMUONSA-N -1 0 563.458 1.802 40 0 KDABRM CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)[O-] ZINC000004544734 552465398 /nfs/dbraw/zinc/46/53/98/552465398.db2.gz RDQXFDPVOCUTTL-KZNAEPCWSA-N -1 0 563.458 1.802 40 0 KDABRM COc1cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)[O-])cc2ccccc21 ZINC000004545923 552465778 /nfs/dbraw/zinc/46/57/78/552465778.db2.gz JVKKIMYBLODMLM-JYJNAYRXSA-N -1 0 500.552 1.556 40 0 KDABRM COc1cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CCCC(=O)[O-])cc2ccccc21 ZINC000004545924 552465786 /nfs/dbraw/zinc/46/57/86/552465786.db2.gz JVKKIMYBLODMLM-PMPSAXMXSA-N -1 0 500.552 1.556 40 0 KDABRM COc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)[O-])cc2ccccc21 ZINC000004545925 552465739 /nfs/dbraw/zinc/46/57/39/552465739.db2.gz JVKKIMYBLODMLM-XHSDSOJGSA-N -1 0 500.552 1.556 40 0 KDABRM COc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCC(=O)[O-])cc2ccccc21 ZINC000004545926 552465789 /nfs/dbraw/zinc/46/57/89/552465789.db2.gz JVKKIMYBLODMLM-OAGGEKHMSA-N -1 0 500.552 1.556 40 0 KDABRM COc1ccc2c(CC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[O-])cc(=O)oc2c1 ZINC000004556995 552467199 /nfs/dbraw/zinc/46/71/99/552467199.db2.gz IIEDBZTWPBXMRN-OALUTQOASA-N -1 0 501.536 1.067 40 0 KDABRM COc1ccc(S(=O)(=O)[O-])cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])ccc1OC ZINC000005759970 552508875 /nfs/dbraw/zinc/50/88/75/552508875.db2.gz QXUUFFGZIUVTPV-UHFFFAOYSA-O -1 0 562.562 1.307 40 0 KDABRM CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)[O-])cc1 ZINC000008651759 553107490 /nfs/dbraw/zinc/10/74/90/553107490.db2.gz AHTGHRYUTABCAE-INIZCTEOSA-N -1 0 510.555 1.526 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 ZINC000008715733 553128688 /nfs/dbraw/zinc/12/86/88/553128688.db2.gz VGUUDSNUJASRMW-MWTRNUEPSA-N -1 0 510.878 1.726 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 ZINC000008715734 553128590 /nfs/dbraw/zinc/12/85/90/553128590.db2.gz VGUUDSNUJASRMW-VRSPKCAYSA-N -1 0 510.878 1.726 40 0 KDABRM COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000008829747 291717024 /nfs/dbraw/zinc/71/70/24/291717024.db2.gz ZTLZGWDERZVHNS-DEUBWDQFSA-N -1 0 658.565 1.046 40 0 biogenic,in-vitro KDABRM COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000008829748 553157878 /nfs/dbraw/zinc/15/78/78/553157878.db2.gz ZTLZGWDERZVHNS-MAWVZNKTSA-N -1 0 658.565 1.046 40 0 biogenic,in-vitro KDABRM COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@@H](COC(=O)C[C@](C)(O)CC(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000008829749 553157914 /nfs/dbraw/zinc/15/79/14/553157914.db2.gz ZTLZGWDERZVHNS-XQVSFOSCSA-N -1 0 658.565 1.046 40 0 biogenic,in-vitro KDABRM COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O[C@@H]1O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O ZINC000008829750 553157884 /nfs/dbraw/zinc/15/78/84/553157884.db2.gz ZTLZGWDERZVHNS-VTJGXYHSSA-N -1 0 658.565 1.046 40 0 biogenic,in-vitro KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)Cn4cc(Cl)cn4)[C@H]3SC2)s1 ZINC000010127194 553330157 /nfs/dbraw/zinc/33/01/57/553330157.db2.gz PCITUFYFGPAUGA-FUEZOXIYSA-N -1 0 515.042 1.863 40 0 KDABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c(OC)c1 ZINC000010315267 553333290 /nfs/dbraw/zinc/33/32/90/553333290.db2.gz DZJGUSIVNBTKPO-UHFFFAOYSA-N -1 0 526.637 1.962 40 0 KDABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1 ZINC000010357845 553335192 /nfs/dbraw/zinc/33/51/92/553335192.db2.gz ZYWMIDKYEBZYDB-UHFFFAOYSA-N -1 0 526.637 1.962 40 0 KDABRM Cn1nnc(-c2ccccc2[N-]S(=O)(=O)c2ccccc2-c2nnn(CC(=O)NC3CCCC3)n2)n1 ZINC000012485085 553377270 /nfs/dbraw/zinc/37/72/70/553377270.db2.gz OSEZKETWUBRIFL-UHFFFAOYSA-N -1 0 508.568 1.390 40 0 KDABRM Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012712144 553417647 /nfs/dbraw/zinc/41/76/47/553417647.db2.gz AKXKSKCGHTYKLS-UHFFFAOYSA-N -1 0 517.589 1.932 40 0 KDABRM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012712151 553417661 /nfs/dbraw/zinc/41/76/61/553417661.db2.gz XCNWCGUZGKJDMT-UHFFFAOYSA-N -1 0 517.589 1.932 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C)Cn3nc(C)c(Br)c3C)[C@@H]2SC1 ZINC000013640326 553479070 /nfs/dbraw/zinc/47/90/70/553479070.db2.gz IUTVAJOSFKUTOP-TVSFZTNBSA-N -1 0 515.386 1.200 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](C)Cn3nc(C)c(Br)c3C)[C@@H]2SC1 ZINC000013640328 553479079 /nfs/dbraw/zinc/47/90/79/553479079.db2.gz IUTVAJOSFKUTOP-VSMXZANRSA-N -1 0 515.386 1.200 40 0 KDABRM CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Br)cc1 ZINC000015224798 553529090 /nfs/dbraw/zinc/52/90/90/553529090.db2.gz KVAQVVPDVJAKQW-UHFFFAOYSA-N -1 0 508.306 1.925 40 0 KDABRM Cc1cc(=O)oc2cc(NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(C)C)ccc12 ZINC000015721237 553534705 /nfs/dbraw/zinc/53/47/05/553534705.db2.gz IRQTXCWYXLITEA-DFFLPILJSA-N -1 0 516.551 1.055 40 0 KDABRM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000015721450 553534643 /nfs/dbraw/zinc/53/46/43/553534643.db2.gz RSIYRONDCOJJQA-VJANTYMQSA-N -1 0 506.600 1.444 40 0 KDABRM CC(=O)OC[C@@H]1O[C@@H]([N-]C(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016321724 553560025 /nfs/dbraw/zinc/56/00/25/553560025.db2.gz BJNLCTXPPRPFFK-LJDSDSDDSA-N -1 0 517.940 1.676 40 0 KDABRM CC(=O)OC[C@H]1O[C@@H]([N-]C(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016321726 553560114 /nfs/dbraw/zinc/56/01/14/553560114.db2.gz BJNLCTXPPRPFFK-SWBPCFCJSA-N -1 0 517.940 1.676 40 0 KDABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3N)cc2)nc(C)n1 ZINC000016755909 553581088 /nfs/dbraw/zinc/58/10/88/553581088.db2.gz YRSNRZXWQMHRBH-UHFFFAOYSA-N -1 0 511.593 1.992 40 0 KDABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S(C)(=O)=O)cc1 ZINC000019933610 553635765 /nfs/dbraw/zinc/63/57/65/553635765.db2.gz BBJVPCCFWURDIF-UHFFFAOYSA-N -1 0 505.578 1.999 40 0 KDABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000020104633 553688770 /nfs/dbraw/zinc/68/87/70/553688770.db2.gz UXLONDKWZYGYAC-UHFFFAOYSA-N -1 0 521.577 1.699 40 0 KDABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)cc1OC ZINC000020456254 553653224 /nfs/dbraw/zinc/65/32/24/553653224.db2.gz OVHOTXSTTPEOGJ-UHFFFAOYSA-N -1 0 521.577 1.699 40 0 KDABRM CN(Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1)S(C)(=O)=O ZINC000020456556 553653556 /nfs/dbraw/zinc/65/35/56/553653556.db2.gz IIHUABAKBLQERA-UHFFFAOYSA-N -1 0 505.578 1.686 40 0 KDABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000020458126 553654022 /nfs/dbraw/zinc/65/40/22/553654022.db2.gz BBTVWKYMGVGTPR-UHFFFAOYSA-N -1 0 527.621 1.664 40 0 KDABRM COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020460327 553655072 /nfs/dbraw/zinc/65/50/72/553655072.db2.gz VDSFOAGXTAWMNC-UHFFFAOYSA-N -1 0 521.577 1.699 40 0 KDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)n1 ZINC000020462741 553656435 /nfs/dbraw/zinc/65/64/35/553656435.db2.gz CJBSGEPBGBOVLG-UHFFFAOYSA-N -1 0 522.584 1.976 40 0 KDABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 ZINC000020485787 553658849 /nfs/dbraw/zinc/65/88/49/553658849.db2.gz LASYZJHRMZAJCR-MRXNPFEDSA-N -1 0 526.637 1.962 40 0 KDABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)c1 ZINC000020485790 553658884 /nfs/dbraw/zinc/65/88/84/553658884.db2.gz LASYZJHRMZAJCR-INIZCTEOSA-N -1 0 526.637 1.962 40 0 KDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)n1 ZINC000020488862 553659732 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CC(=O)OC[C@@H]1O[C@@H]([N-]C(=S)Oc2ccc(Cl)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000034876641 554022783 /nfs/dbraw/zinc/02/27/83/554022783.db2.gz BJNLCTXPPRPFFK-VYJAJWGXSA-N -1 0 517.940 1.676 40 0 KDABRM COc1ccc(OC(=S)[N-][C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183250 554041064 /nfs/dbraw/zinc/04/10/64/554041064.db2.gz ZLUXQKPMUHNNTK-NXNFSMPISA-N -1 0 513.521 1.032 40 0 KDABRM COc1ccc(OC(=S)[N-][C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183251 554041004 /nfs/dbraw/zinc/04/10/04/554041004.db2.gz ZLUXQKPMUHNNTK-UQVNRYHBSA-N -1 0 513.521 1.032 40 0 KDABRM COc1ccc(OC(=S)[N-][C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183252 554041077 /nfs/dbraw/zinc/04/10/77/554041077.db2.gz ZLUXQKPMUHNNTK-CRSSMBPESA-N -1 0 513.521 1.032 40 0 KDABRM COc1ccc(OC(=S)[N-][C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000035183253 554040960 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/nfs/dbraw/zinc/27/75/82/554277582.db2.gz CJMFZWZGZLKKKW-UHFFFAOYSA-N -1 0 505.578 1.999 40 0 KDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)n1 ZINC000038772799 554277654 /nfs/dbraw/zinc/27/76/54/554277654.db2.gz DPPLHXKYHKXFER-UHFFFAOYSA-N -1 0 522.584 1.976 40 0 KDABRM CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@@]21C ZINC000040165260 1066433962 /nfs/dbraw/zinc/43/39/62/1066433962.db2.gz WVTMNZAPPOMZST-WELFKMMPSA-N -1 0 506.592 1.611 40 0 KDABRM CC(C)(C)OC(=O)N(CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000041701558 554296401 /nfs/dbraw/zinc/29/64/01/554296401.db2.gz ZKSDGOCADPXMKW-AJIIGFCHSA-N -1 0 632.707 1.822 40 0 KDABRM CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)NCC(=O)[O-] ZINC000042852614 554296853 /nfs/dbraw/zinc/29/68/53/554296853.db2.gz VVDJIPURODAIDY-NVQXNPDNSA-N -1 0 570.668 1.843 40 0 KDABRM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000044846604 554304752 /nfs/dbraw/zinc/30/47/52/554304752.db2.gz JQTVWLLYJLNTAO-UHFFFAOYSA-N -1 0 525.605 1.652 40 0 KDABRM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044884682 554307884 /nfs/dbraw/zinc/30/78/84/554307884.db2.gz XSXXORLDIVGKPU-UHFFFAOYSA-N -1 0 517.589 1.859 40 0 KDABRM CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)Oc2ccccc21 ZINC000044885841 554308154 /nfs/dbraw/zinc/30/81/54/554308154.db2.gz PZGYTLUWPJWZSI-LJQANCHMSA-N -1 0 503.562 1.833 40 0 KDABRM CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)Oc2ccccc21 ZINC000044885844 554308211 /nfs/dbraw/zinc/30/82/11/554308211.db2.gz PZGYTLUWPJWZSI-IBGZPJMESA-N -1 0 503.562 1.833 40 0 KDABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)n1 ZINC000044903791 554309332 /nfs/dbraw/zinc/30/93/32/554309332.db2.gz BISWSYXTOLAKTC-UHFFFAOYSA-N -1 0 501.546 1.677 40 0 KDABRM COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000044904345 554309722 /nfs/dbraw/zinc/30/97/22/554309722.db2.gz GKFHGWHWXJJWRP-UHFFFAOYSA-N -1 0 505.578 1.999 40 0 KDABRM CCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2c(c1)OCO2 ZINC000044904546 554309688 /nfs/dbraw/zinc/30/96/88/554309688.db2.gz GTZADQSAYVXFOF-UHFFFAOYSA-N -1 0 519.561 1.801 40 0 KDABRM CC(=O)Cc1cc(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)c2o1 ZINC000056874795 554351085 /nfs/dbraw/zinc/35/10/85/554351085.db2.gz QACRJXSXSVUOFZ-HINKZNOMSA-N -1 0 540.521 1.423 40 0 biogenic,in-vitro KDABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1C(=O)N1CCOCC1 ZINC000059922896 554472668 /nfs/dbraw/zinc/47/26/68/554472668.db2.gz KRUVGMCJDCFKFO-UHFFFAOYSA-N -1 0 547.615 1.868 40 0 KDABRM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000059923709 554474082 /nfs/dbraw/zinc/47/40/82/554474082.db2.gz BAERABDDSNRONQ-HNNXBMFYSA-N -1 0 533.588 1.842 40 0 KDABRM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000059923716 554474030 /nfs/dbraw/zinc/47/40/30/554474030.db2.gz BAERABDDSNRONQ-OAHLLOKOSA-N -1 0 533.588 1.842 40 0 KDABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(C)(=O)=O)cc2)n1 ZINC000059924517 554475632 /nfs/dbraw/zinc/47/56/32/554475632.db2.gz LOZDPFLILKGTQZ-UHFFFAOYSA-N -1 0 533.588 1.762 40 0 KDABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028551 554493400 /nfs/dbraw/zinc/49/34/00/554493400.db2.gz VOSAIQCYESPTGG-UHFFFAOYSA-N -1 0 532.600 2.164 40 0 KDABRM O=C([O-])[C@H]1O[C@@H](OCc2ncc3n2-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064857638 554518015 /nfs/dbraw/zinc/51/80/15/554518015.db2.gz ICIUMXQTLQXWGL-QMDPOKHVSA-N -1 0 517.897 1.425 40 0 in-vitro KDABRM COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)[O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1 ZINC000067903079 291714463 /nfs/dbraw/zinc/71/44/63/291714463.db2.gz URBFANMWRODMRT-IWBXGFBMSA-N -1 0 729.688 1.155 40 0 biogenic,in-vitro KDABRM COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)[O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1 ZINC000067903082 291714473 /nfs/dbraw/zinc/71/44/73/291714473.db2.gz URBFANMWRODMRT-RMHNHSADSA-N -1 0 729.688 1.155 40 0 biogenic,in-vitro KDABRM C=C(Oc1cc(C(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)[O-] ZINC000067903640 554536061 /nfs/dbraw/zinc/53/60/61/554536061.db2.gz QPTBIDGWTVNLQQ-WSZJRCBQSA-N -1 0 656.553 1.154 40 0 biogenic,in-vitro KDABRM C=C(Oc1cc(C(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@H]2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)[O-] ZINC000067903643 554536050 /nfs/dbraw/zinc/53/60/50/554536050.db2.gz QPTBIDGWTVNLQQ-MRLUPLGUSA-N -1 0 656.553 1.154 40 0 biogenic,in-vitro KDABRM C=C(Oc1cc(C(=O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@@H]2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)[O-] ZINC000067903646 554536071 /nfs/dbraw/zinc/53/60/71/554536071.db2.gz QPTBIDGWTVNLQQ-MYCYEZBNSA-N -1 0 656.553 1.154 40 0 biogenic,in-vitro KDABRM C=C(Oc1cc(C(=O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](OC(C)=O)[C@H]2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)[O-] ZINC000067903648 554536044 /nfs/dbraw/zinc/53/60/44/554536044.db2.gz QPTBIDGWTVNLQQ-DMKHAHDWSA-N -1 0 656.553 1.154 40 0 biogenic,in-vitro KDABRM COC(=O)c1cc2c(cc1C(=O)OC)OCCOCCOCCN(Cc1cn(CCCC(=O)[O-])nn1)CCOCCOCCO2 ZINC000068603562 553592546 /nfs/dbraw/zinc/59/25/46/553592546.db2.gz PBTFYAVUUMWGIC-UHFFFAOYSA-N -1 0 638.671 1.056 40 0 KDABRM CC(C)(C)OC(=O)CC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000070664664 553594683 /nfs/dbraw/zinc/59/46/83/553594683.db2.gz XPPVPEBAMOGLNL-NJDAHSKKSA-N -1 0 636.699 1.455 40 0 KDABRM CC(C)(C)OC(=O)CC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000070664668 553594961 /nfs/dbraw/zinc/59/49/61/553594961.db2.gz XPPVPEBAMOGLNL-PWRODBHTSA-N -1 0 636.699 1.455 40 0 KDABRM CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665106 553595765 /nfs/dbraw/zinc/59/57/65/553595765.db2.gz PHWAJZBFJSWBIQ-HKBOAZHASA-N -1 0 636.699 1.455 40 0 KDABRM CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000070665110 553595733 /nfs/dbraw/zinc/59/57/33/553595733.db2.gz PHWAJZBFJSWBIQ-QHAWAJNXSA-N -1 0 636.699 1.455 40 0 KDABRM CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000071788354 553638613 /nfs/dbraw/zinc/63/86/13/553638613.db2.gz PJENNOWAVBNNNE-CQJMVLFOSA-N -1 0 584.739 1.925 40 0 KDABRM C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F ZINC000071788510 553639557 /nfs/dbraw/zinc/63/95/57/553639557.db2.gz KFYNHTYFOGEBHQ-MQQADFIWSA-N -1 0 615.634 1.496 40 0 KDABRM CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)CF ZINC000071788519 553639462 /nfs/dbraw/zinc/63/94/62/553639462.db2.gz PYXKCONTYDRPRE-NPZLAWLJSA-N -1 0 616.643 1.373 40 0 KDABRM CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)CF ZINC000071788520 553639560 /nfs/dbraw/zinc/63/95/60/553639560.db2.gz PYXKCONTYDRPRE-LWQANXONSA-N -1 0 616.643 1.373 40 0 KDABRM CC(C)(C)OC(=O)CCNC(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(C(=O)[O-])c1 ZINC000072130493 553642010 /nfs/dbraw/zinc/64/20/10/553642010.db2.gz GXQWMSFJRGMWGC-DEOSSOPVSA-N -1 0 641.715 1.671 40 0 in-vitro KDABRM CC(C)(C)OC(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(C(=O)[O-])c1 ZINC000072130494 553642084 /nfs/dbraw/zinc/64/20/84/553642084.db2.gz GXQWMSFJRGMWGC-XMMPIXPASA-N -1 0 641.715 1.671 40 0 in-vitro KDABRM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)[O-] ZINC000076945591 553654626 /nfs/dbraw/zinc/65/46/26/553654626.db2.gz QNPQJKICJQEMBY-WSPDZVNNSA-N -1 0 671.877 1.077 40 0 in-vitro KDABRM CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@H](O)CC(=O)[O-] ZINC000076945593 553654664 /nfs/dbraw/zinc/65/46/64/553654664.db2.gz QNPQJKICJQEMBY-RSVHIVLPSA-N -1 0 671.877 1.077 40 0 in-vitro KDABRM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)[O-] ZINC000076945597 553654697 /nfs/dbraw/zinc/65/46/97/553654697.db2.gz QNPQJKICJQEMBY-RYYIWTEWSA-N -1 0 671.877 1.077 40 0 in-vitro KDABRM CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)[O-] ZINC000076945602 553654687 /nfs/dbraw/zinc/65/46/87/553654687.db2.gz QNPQJKICJQEMBY-VBQPIBNNSA-N -1 0 671.877 1.077 40 0 in-vitro KDABRM CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077269654 553655529 /nfs/dbraw/zinc/65/55/29/553655529.db2.gz ORICVOOXZDVFIP-ILRBKQRBSA-N -1 0 656.641 1.651 40 0 in-vitro KDABRM C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077285571 1066434360 /nfs/dbraw/zinc/43/43/60/1066434360.db2.gz ZTJBLIAPAIPNJE-BWGRGVIUSA-N -1 0 568.704 1.829 40 0 KDABRM COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(OS(=O)(=O)[O-])cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077286345 553658459 /nfs/dbraw/zinc/65/84/59/553658459.db2.gz YLYDFNVTVUNKCE-YYDZWWTMSA-N -1 0 650.567 1.713 40 0 in-vitro KDABRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000077301899 553661301 /nfs/dbraw/zinc/66/13/01/553661301.db2.gz OVOPSQNVVWGEQG-RTCYWULBSA-N -1 0 599.044 1.805 40 0 in-vitro KDABRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn([C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)n2)cc1 ZINC000077301904 553661373 /nfs/dbraw/zinc/66/13/73/553661373.db2.gz NGFMQMUIOUSHGR-RTCYWULBSA-N -1 0 599.044 1.805 40 0 endogenous,world KDABRM C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000077312576 553663926 /nfs/dbraw/zinc/66/39/26/553663926.db2.gz DUXHVCKABSGLJH-CWTJUICISA-N -1 0 512.640 1.418 40 0 in-vitro KDABRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000077319310 553664766 /nfs/dbraw/zinc/66/47/66/553664766.db2.gz FHNOSGJSTZJIRI-RVBRMEHISA-N -1 0 510.624 1.484 40 0 in-vitro KDABRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077319313 553664875 /nfs/dbraw/zinc/66/48/75/553664875.db2.gz GSKNTGPRELRWGP-RVBRMEHISA-N -1 0 510.624 1.484 40 0 in-vitro KDABRM COc1ccc2c(c1)c(CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000084386263 553677216 /nfs/dbraw/zinc/67/72/16/553677216.db2.gz QCBWEVBGELGABM-CZLVRFMKSA-N -1 0 533.917 1.278 40 0 world KDABRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1)C(C)C ZINC000085602891 553685080 /nfs/dbraw/zinc/68/50/80/553685080.db2.gz YGLOALWHJIANIH-PQTMRPCPSA-N -1 0 665.700 1.098 40 0 KDABRM CC[C@H](C)[C@H](NC(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)N[C@@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O ZINC000085901634 291702652 /nfs/dbraw/zinc/70/26/52/291702652.db2.gz AXZPAGVFIVOODG-BALREELESA-N -1 0 507.632 1.067 40 0 biogenic,in-vitro KDABRM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547986 553703418 /nfs/dbraw/zinc/70/34/18/553703418.db2.gz VXVGFMUNENQGFW-JUCAJKCDSA-N -1 0 756.857 1.543 40 0 in-vitro KDABRM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547987 553703360 /nfs/dbraw/zinc/70/33/60/553703360.db2.gz VXVGFMUNENQGFW-NIXSBGKRSA-N -1 0 756.857 1.543 40 0 in-vitro KDABRM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547988 553703372 /nfs/dbraw/zinc/70/33/72/553703372.db2.gz VXVGFMUNENQGFW-ZNYZKYPASA-N -1 0 756.857 1.543 40 0 in-vitro KDABRM COc1ccc(C[C@@H]2C(=O)N[C@H](C)C(=O)N(C)[C@@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000095547989 553703314 /nfs/dbraw/zinc/70/33/14/553703314.db2.gz VXVGFMUNENQGFW-FICKNYIISA-N -1 0 756.857 1.543 40 0 in-vitro KDABRM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095611937 553705823 /nfs/dbraw/zinc/70/58/23/553705823.db2.gz NTSBFTNRWQVBCA-IVGDYKFASA-N -1 0 795.939 1.125 40 0 KDABRM CC[C@@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000097945439 553772147 /nfs/dbraw/zinc/77/21/47/553772147.db2.gz NXNMTXPUPIYCKG-PLQHRBFRSA-N -1 0 527.032 1.159 40 0 KDABRM CC[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000097945441 553772207 /nfs/dbraw/zinc/77/22/07/553772207.db2.gz NXNMTXPUPIYCKG-XTQGRXLLSA-N -1 0 527.032 1.159 40 0 KDABRM O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 ZINC000097945827 553774929 /nfs/dbraw/zinc/77/49/29/553774929.db2.gz WVKANAHNXOWXKU-UHFFFAOYSA-N -1 0 751.864 1.587 40 0 KDABRM O=C([O-])CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1 ZINC000097945828 553774927 /nfs/dbraw/zinc/77/49/27/553774927.db2.gz ISVOBOLHCFBPFZ-UHFFFAOYSA-N -1 0 575.652 1.520 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc(Br)cn4)[C@H]3SC2)s1 ZINC000097947894 553789521 /nfs/dbraw/zinc/78/95/21/553789521.db2.gz KFVBXQPEIFIBTM-JHQDUNDWSA-N -1 0 545.466 1.897 40 0 KDABRM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H](C)n4cc(Br)cn4)[C@@H]3SC2)s1 ZINC000097947895 553789497 /nfs/dbraw/zinc/78/94/97/553789497.db2.gz KFVBXQPEIFIBTM-TXTNSRCWSA-N -1 0 545.466 1.897 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)[C@H]2SC1 ZINC000097948171 553791695 /nfs/dbraw/zinc/79/16/95/553791695.db2.gz HVCYMXSWVDGCQW-BLLLJJGKSA-N -1 0 555.329 1.665 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)[C@H]2SC1 ZINC000097948172 553791710 /nfs/dbraw/zinc/79/17/10/553791710.db2.gz HVCYMXSWVDGCQW-MLGOLLRUSA-N -1 0 555.329 1.665 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)[C@@H]2SC1 ZINC000097948173 553791738 /nfs/dbraw/zinc/79/17/38/553791738.db2.gz HVCYMXSWVDGCQW-LRDDRELGSA-N -1 0 555.329 1.665 40 0 KDABRM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)[C@@H]2SC1 ZINC000097948174 553791694 /nfs/dbraw/zinc/79/16/94/553791694.db2.gz HVCYMXSWVDGCQW-WBMJQRKESA-N -1 0 555.329 1.665 40 0 KDABRM [NH3+]CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I ZINC000097978434 1066435317 /nfs/dbraw/zinc/43/53/17/1066435317.db2.gz FUOXCOHIWKJOMU-UHFFFAOYSA-N -1 0 615.887 1.794 40 0 KDABRM CC1(C)SCN(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)[O-] ZINC000098052685 554176051 /nfs/dbraw/zinc/17/60/51/554176051.db2.gz XKLHCUGVLCGKKX-RBUKOAKNSA-N -1 0 520.633 1.598 40 0 in-vitro KDABRM C[C@@H](O)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100771032 554471323 /nfs/dbraw/zinc/47/13/23/554471323.db2.gz SSMKLDJJCIRAMZ-TZMRYXNNSA-N -1 0 505.612 1.995 40 0 KDABRM C[C@H](O)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100771034 554471370 /nfs/dbraw/zinc/47/13/70/554471370.db2.gz SSMKLDJJCIRAMZ-RQUKQETFSA-N -1 0 505.612 1.995 40 0 KDABRM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000100771480 554471311 /nfs/dbraw/zinc/47/13/11/554471311.db2.gz XWMGOTZRAYVIFZ-XUWVNRHRSA-N -1 0 502.634 1.000 40 0 KDABRM C[C@@H](O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100771889 554471317 /nfs/dbraw/zinc/47/13/17/554471317.db2.gz SSMKLDJJCIRAMZ-BVJIBDCISA-N -1 0 505.612 1.995 40 0 KDABRM C[C@H](O)[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100771891 554471399 /nfs/dbraw/zinc/47/13/99/554471399.db2.gz SSMKLDJJCIRAMZ-JBINPLMMSA-N -1 0 505.612 1.995 40 0 KDABRM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000100771911 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IVLVJMMNXQCLQM-KRWDZBQOSA-N -1 0 536.972 1.912 40 0 KDABRM Cc1cc(=O)oc2ccc(NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(C)C)cc12 ZINC000103654512 555461370 /nfs/dbraw/zinc/46/13/70/555461370.db2.gz UENUZLOKAUDHPG-BTGSAOCRSA-N -1 0 613.668 1.046 40 0 KDABRM COc1ccnc(CSc2nc3cc(OC(F)F)ccc3n2[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1OC ZINC000105853764 1066436706 /nfs/dbraw/zinc/43/67/06/1066436706.db2.gz DEFATFFTNRHGJX-MQOOWTBDSA-N -1 0 543.501 1.407 40 0 KDABRM CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000110715659 571431632 /nfs/dbraw/zinc/43/16/32/571431632.db2.gz POILRVKYUGIPHY-UHFFFAOYSA-N -1 0 629.741 1.152 40 0 KDABRM C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118912752 571443466 /nfs/dbraw/zinc/44/34/66/571443466.db2.gz URJQSMIFSMHWSP-RNSXJOKOSA-N -1 0 572.765 1.484 40 0 KDABRM CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)[O-])CC[C@@]12O ZINC000118923251 571446881 /nfs/dbraw/zinc/44/68/81/571446881.db2.gz HIWAUMHEHZRTHX-OQGWKEEASA-N -1 0 568.616 1.518 40 0 KDABRM CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C[C@]1(O)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)[O-])CC[C@@]12O ZINC000118923255 571446871 /nfs/dbraw/zinc/44/68/71/571446871.db2.gz HIWAUMHEHZRTHX-SRTONKBASA-N -1 0 568.616 1.518 40 0 KDABRM CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@H](OC(C)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)[O-])CC[C@@]12O ZINC000123306664 571448503 /nfs/dbraw/zinc/44/85/03/571448503.db2.gz HIWAUMHEHZRTHX-ISJHMNPLSA-N -1 0 568.616 1.518 40 0 KDABRM CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](C(=O)[O-])CC[C@@]12O ZINC000123306849 571448544 /nfs/dbraw/zinc/44/85/44/571448544.db2.gz HIWAUMHEHZRTHX-HRURYCNWSA-N -1 0 568.616 1.518 40 0 KDABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000138974748 571452614 /nfs/dbraw/zinc/45/26/14/571452614.db2.gz CHHXRIFXRWKLHO-LICXLWGISA-N -1 0 522.535 1.990 40 0 KDABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000138974863 571452692 /nfs/dbraw/zinc/45/26/92/571452692.db2.gz CHHXRIFXRWKLHO-RZYZHNGTSA-N -1 0 522.535 1.990 40 0 KDABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000139036046 571452788 /nfs/dbraw/zinc/45/27/88/571452788.db2.gz QCNWTSLXQALLCD-CKUFSQJBSA-N -1 0 552.561 1.999 40 0 KDABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000139036178 571452762 /nfs/dbraw/zinc/45/27/62/571452762.db2.gz QCNWTSLXQALLCD-SYTMLUPUSA-N -1 0 552.561 1.999 40 0 KDABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000140356573 571455684 /nfs/dbraw/zinc/45/56/84/571455684.db2.gz XJCWVDLEHVWJLE-UHFFFAOYSA-N -1 0 539.632 1.762 40 0 KDABRM NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000150339495 571457446 /nfs/dbraw/zinc/45/74/46/571457446.db2.gz PLIRYKDNZJXVRL-GMQQYTKMSA-N -1 0 647.689 1.907 40 0 KDABRM CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000150340546 571457856 /nfs/dbraw/zinc/45/78/56/571457856.db2.gz NONBZTYCHSGHGG-KRCBVYEFSA-N -1 0 784.783 1.028 40 0 KDABRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000150355079 571463109 /nfs/dbraw/zinc/46/31/09/571463109.db2.gz HMZMYOYMDHRAIZ-GYKAHYMZSA-N -1 0 796.919 1.144 40 0 KDABRM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000150372079 571465966 /nfs/dbraw/zinc/46/59/66/571465966.db2.gz OXPQHPVFIVMOOJ-SDHOMARFSA-N -1 0 673.789 1.110 40 0 KDABRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000150377349 571466493 /nfs/dbraw/zinc/46/64/93/571466493.db2.gz LRVSRJCCIDBURD-GSDHBNRESA-N -1 0 655.749 1.403 40 0 KDABRM O=C(OC[C@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393776 571475270 /nfs/dbraw/zinc/47/52/70/571475270.db2.gz LKYVQJCRMHFBND-DAMQTCOWSA-N -1 0 642.621 1.974 40 0 KDABRM O=C(OC[C@@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393781 571475219 /nfs/dbraw/zinc/47/52/19/571475219.db2.gz LKYVQJCRMHFBND-KPARNRDPSA-N -1 0 642.621 1.974 40 0 KDABRM O=C(OC[C@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393789 571475278 /nfs/dbraw/zinc/47/52/78/571475278.db2.gz LKYVQJCRMHFBND-NANFOGFDSA-N -1 0 642.621 1.974 40 0 KDABRM O=C(OC[C@@H]1O[C@@H](n2nc(N3CCOCC3)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000150393797 571475246 /nfs/dbraw/zinc/47/52/46/571475246.db2.gz LKYVQJCRMHFBND-XWDJFTLGSA-N -1 0 642.621 1.974 40 0 KDABRM CC(=O)N[C@@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000150594877 571522180 /nfs/dbraw/zinc/52/21/80/571522180.db2.gz ORICVOOXZDVFIP-DCCZIWHZSA-N -1 0 656.641 1.651 40 0 KDABRM CC(=O)N[C@@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150594881 571522326 /nfs/dbraw/zinc/52/23/26/571522326.db2.gz ORICVOOXZDVFIP-DOYJRTLYSA-N -1 0 656.641 1.651 40 0 KDABRM CC(=O)N[C@@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000150674183 571528916 /nfs/dbraw/zinc/52/89/16/571528916.db2.gz ORICVOOXZDVFIP-MRZFMWOXSA-N -1 0 656.641 1.651 40 0 KDABRM 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biogenic,in-vitro KDABRM CC(=O)N[C@@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000242592360 572198746 /nfs/dbraw/zinc/19/87/46/572198746.db2.gz ORICVOOXZDVFIP-VXRXWXGFSA-N -1 0 656.641 1.651 40 0 KDABRM C[C@H](CCC(=O)NCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000242687705 572199059 /nfs/dbraw/zinc/19/90/59/572199059.db2.gz URJQSMIFSMHWSP-IKJXRYHYSA-N -1 0 572.765 1.484 40 0 KDABRM C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000245241574 572215509 /nfs/dbraw/zinc/21/55/09/572215509.db2.gz JIUQQLFQWGFIKL-FQVLZRSCSA-N -1 0 576.628 1.722 40 0 KDABRM C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000245241575 572215521 /nfs/dbraw/zinc/21/55/21/572215521.db2.gz JIUQQLFQWGFIKL-LKWORUSISA-N -1 0 576.628 1.722 40 0 KDABRM 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KDABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601037 572272701 /nfs/dbraw/zinc/27/27/01/572272701.db2.gz DTYMADHCEWAFIV-HNNXBMFYSA-N -1 0 508.549 1.917 40 0 KDABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601038 572272719 /nfs/dbraw/zinc/27/27/19/572272719.db2.gz DTYMADHCEWAFIV-OAHLLOKOSA-N -1 0 508.549 1.917 40 0 KDABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1C(=O)N1CCOCC1 ZINC000408693421 1066396553 /nfs/dbraw/zinc/39/65/53/1066396553.db2.gz SXMYHTRAHVSOIP-KRWDZBQOSA-N -1 0 503.577 1.877 40 0 KDABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1C(=O)N1CCOCC1 ZINC000408693422 1066396614 /nfs/dbraw/zinc/39/66/14/1066396614.db2.gz SXMYHTRAHVSOIP-QGZVFWFLSA-N -1 0 503.577 1.877 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408938156 1066203560 /nfs/dbraw/zinc/20/35/60/1066203560.db2.gz KWMYSTSXFOSFCX-CFINBHSISA-N -1 0 512.544 1.492 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408938161 1066398700 /nfs/dbraw/zinc/39/87/00/1066398700.db2.gz KWMYSTSXFOSFCX-FJJYYWMZSA-N -1 0 512.544 1.492 40 0 KDABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939833 1066398813 /nfs/dbraw/zinc/39/88/13/1066398813.db2.gz UMICQVMORUMNQN-BNAVABCISA-N -1 0 606.682 1.831 40 0 KDABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939836 1066209435 /nfs/dbraw/zinc/20/94/35/1066209435.db2.gz UMICQVMORUMNQN-IQUHHMSDSA-N -1 0 606.682 1.831 40 0 KDABRM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939838 1066398910 /nfs/dbraw/zinc/39/89/10/1066398910.db2.gz UMICQVMORUMNQN-RWGFAJFZSA-N -1 0 606.682 1.831 40 0 KDABRM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4O)c(=O)n32)cc1OCC ZINC000408939840 1066209691 /nfs/dbraw/zinc/20/96/91/1066209691.db2.gz UMICQVMORUMNQN-XZWFBABRSA-N -1 0 606.682 1.831 40 0 KDABRM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409013158 1066400620 /nfs/dbraw/zinc/40/06/20/1066400620.db2.gz LQQVJHZNTWUGTM-FPXKJXHESA-N -1 0 524.530 1.915 40 0 KDABRM COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409013159 1066400769 /nfs/dbraw/zinc/40/07/69/1066400769.db2.gz LQQVJHZNTWUGTM-SMEDBKPVSA-N -1 0 524.530 1.915 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037389 1066210911 /nfs/dbraw/zinc/21/09/11/1066210911.db2.gz NKSDSEKASVLJRH-DMVFFGLYSA-N -1 0 542.570 1.501 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409037397 1066401880 /nfs/dbraw/zinc/40/18/80/1066401880.db2.gz NKSDSEKASVLJRH-RPXHZFJKSA-N -1 0 542.570 1.501 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043184 1066401895 /nfs/dbraw/zinc/40/18/95/1066401895.db2.gz YADTWKNLURWCCA-DLKZCTAGSA-N -1 0 678.745 1.765 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043185 1066401584 /nfs/dbraw/zinc/40/15/84/1066401584.db2.gz YADTWKNLURWCCA-HOTYOMHHSA-N -1 0 678.745 1.765 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043186 1066401845 /nfs/dbraw/zinc/40/18/45/1066401845.db2.gz YADTWKNLURWCCA-LEWNJWSRSA-N -1 0 678.745 1.765 40 0 KDABRM CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043187 1066401933 /nfs/dbraw/zinc/40/19/33/1066401933.db2.gz YADTWKNLURWCCA-QNYSSNLOSA-N -1 0 678.745 1.765 40 0 KDABRM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409115045 1066401745 /nfs/dbraw/zinc/40/17/45/1066401745.db2.gz JUNBZEFYOGJNHR-DUBROFONSA-N -1 0 561.620 1.199 40 0 KDABRM CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[nH]c3=O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409115049 1066210778 /nfs/dbraw/zinc/21/07/78/1066210778.db2.gz JUNBZEFYOGJNHR-QUYTYNJFSA-N -1 0 561.620 1.199 40 0 KDABRM COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409128091 1066402294 /nfs/dbraw/zinc/40/22/94/1066402294.db2.gz ILKJJAMENOZWPO-VIZOYTHASA-N -1 0 515.338 1.816 40 0 KDABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I ZINC000409132771 1066204499 /nfs/dbraw/zinc/20/44/99/1066204499.db2.gz RFROMICWNIFGPL-RIYZIHGNSA-N -1 0 532.312 1.650 40 0 KDABRM COC(=O)COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000409136103 1066402256 /nfs/dbraw/zinc/40/22/56/1066402256.db2.gz SAYVMGYDBXWIOF-VZUCSPMQSA-N -1 0 507.258 1.973 40 0 KDABRM CN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C1=O ZINC000409192138 1066402449 /nfs/dbraw/zinc/40/24/49/1066402449.db2.gz UVUFRAXEOZUAIB-RUDMXATFSA-N -1 0 528.040 1.882 40 0 KDABRM COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])nn1 ZINC000409381672 1066404810 /nfs/dbraw/zinc/40/48/10/1066404810.db2.gz VJNHXXVHTOLQQS-DQEYMECFSA-N -1 0 641.542 1.827 40 0 KDABRM COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])nn1 ZINC000409381678 1066404803 /nfs/dbraw/zinc/40/48/03/1066404803.db2.gz VJNHXXVHTOLQQS-JWQCQUIFSA-N -1 0 641.542 1.827 40 0 KDABRM COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])nn1 ZINC000409381680 1066404732 /nfs/dbraw/zinc/40/47/32/1066404732.db2.gz VJNHXXVHTOLQQS-LOSJGSFVSA-N -1 0 641.542 1.827 40 0 KDABRM COc1ccc(NC(=O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])nn1 ZINC000409381683 1066404667 /nfs/dbraw/zinc/40/46/67/1066404667.db2.gz VJNHXXVHTOLQQS-RPBOFIJWSA-N -1 0 641.542 1.827 40 0 KDABRM COc1cc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccncc2)ccc1OC(C)=O ZINC000409383193 1066403947 /nfs/dbraw/zinc/40/39/47/1066403947.db2.gz SHTQLGLPIRJAKC-DQEYMECFSA-N -1 0 610.528 1.846 40 0 KDABRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccncc2)ccc1OC(C)=O ZINC000409383194 1066403956 /nfs/dbraw/zinc/40/39/56/1066403956.db2.gz SHTQLGLPIRJAKC-JWQCQUIFSA-N -1 0 610.528 1.846 40 0 KDABRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2ccncc2)ccc1OC(C)=O ZINC000409383195 1066403813 /nfs/dbraw/zinc/40/38/13/1066403813.db2.gz SHTQLGLPIRJAKC-LOSJGSFVSA-N -1 0 610.528 1.846 40 0 KDABRM COc1cc(C(=O)O[C@@H](C(=O)Nc2ccncc2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])ccc1OC(C)=O ZINC000409383196 1066403860 /nfs/dbraw/zinc/40/38/60/1066403860.db2.gz SHTQLGLPIRJAKC-RPBOFIJWSA-N -1 0 610.528 1.846 40 0 KDABRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(OC)nn2)c1 ZINC000409384243 1066403736 /nfs/dbraw/zinc/40/37/36/1066403736.db2.gz BPIDMYYCZSVUMX-LEWJYISDSA-N -1 0 525.470 1.977 40 0 KDABRM COc1cccc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(OC)nn2)c1 ZINC000409384244 1066403836 /nfs/dbraw/zinc/40/38/36/1066403836.db2.gz BPIDMYYCZSVUMX-NHCUHLMSSA-N -1 0 525.470 1.977 40 0 KDABRM COc1cccc(C(=O)O[C@@H](C(=O)Nc2ccc(OC)nn2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)[O-])c1 ZINC000409384245 1066403928 /nfs/dbraw/zinc/40/39/28/1066403928.db2.gz BPIDMYYCZSVUMX-RTWAWAEBSA-N -1 0 525.470 1.977 40 0 KDABRM COc1cccc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2ccc(OC)nn2)c1 ZINC000409384246 1066403965 /nfs/dbraw/zinc/40/39/65/1066403965.db2.gz BPIDMYYCZSVUMX-SFTDATJTSA-N -1 0 525.470 1.977 40 0 KDABRM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C ZINC000504640620 1066353724 /nfs/dbraw/zinc/35/37/24/1066353724.db2.gz GWKJISJKNKIJNP-FQDPCSIGSA-N -1 0 719.670 1.808 40 0 KDABRM CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C ZINC000504640621 1066354186 /nfs/dbraw/zinc/35/41/86/1066354186.db2.gz GWKJISJKNKIJNP-XNXPWSEISA-N -1 0 719.670 1.808 40 0 KDABRM CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C(=O)[O-])cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000514287420 1066393971 /nfs/dbraw/zinc/39/39/71/1066393971.db2.gz APRRSADFPLBGKJ-CFJXPYFLSA-N -1 0 564.639 1.662 40 0 KDABRM O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422657 1066344691 /nfs/dbraw/zinc/34/46/91/1066344691.db2.gz NXGBNBSYOBIAOC-NXEZZACHSA-N -1 0 514.634 1.379 40 0 KDABRM O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422661 1066344767 /nfs/dbraw/zinc/34/47/67/1066344767.db2.gz NXGBNBSYOBIAOC-UWVGGRQHSA-N -1 0 514.634 1.379 40 0 KDABRM O=C([N-][C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422662 1066344719 /nfs/dbraw/zinc/34/47/19/1066344719.db2.gz NXGBNBSYOBIAOC-VHSXEESVSA-N -1 0 514.634 1.379 40 0 KDABRM O=C([N-][C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000575422663 1066344471 /nfs/dbraw/zinc/34/44/71/1066344471.db2.gz NXGBNBSYOBIAOC-ZJUUUORDSA-N -1 0 514.634 1.379 40 0 KDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422814 1066344818 /nfs/dbraw/zinc/34/48/18/1066344818.db2.gz OJKMLTNMILSYOJ-FCHUYYIVSA-N -1 0 642.730 1.875 40 0 KDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422823 1066344518 /nfs/dbraw/zinc/34/45/18/1066344518.db2.gz OJKMLTNMILSYOJ-FGZHOGPDSA-N -1 0 642.730 1.875 40 0 KDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422824 1066344420 /nfs/dbraw/zinc/34/44/20/1066344420.db2.gz OJKMLTNMILSYOJ-VXKWHMMOSA-N -1 0 642.730 1.875 40 0 KDABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3cc(OC)ccc3OC)cc2)c1 ZINC000575422827 1066344573 /nfs/dbraw/zinc/34/45/73/1066344573.db2.gz OJKMLTNMILSYOJ-YADHBBJMSA-N -1 0 642.730 1.875 40 0 KDABRM O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000575424374 1066345432 /nfs/dbraw/zinc/34/54/32/1066345432.db2.gz KPBSEZSMBFRHMF-NXEZZACHSA-N -1 0 504.628 1.924 40 0 KDABRM O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000575424375 1066345099 /nfs/dbraw/zinc/34/50/99/1066345099.db2.gz KPBSEZSMBFRHMF-UWVGGRQHSA-N -1 0 504.628 1.924 40 0 KDABRM O=C([N-][C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000575424376 1066345006 /nfs/dbraw/zinc/34/50/06/1066345006.db2.gz KPBSEZSMBFRHMF-VHSXEESVSA-N -1 0 504.628 1.924 40 0 KDABRM O=C([N-][C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl ZINC000575424377 1066345309 /nfs/dbraw/zinc/34/53/09/1066345309.db2.gz KPBSEZSMBFRHMF-ZJUUUORDSA-N -1 0 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