smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn3c2c(=O)n(C)c1=O ZINC000003838264 561683751 /nfs/dbraw/zinc/68/37/51/561683751.db2.gz ODQOBVAPJLPYJD-UHFFFAOYSA-N 0 1 527.427 1.667 1 0 KDAFMN CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000003914830 561684573 /nfs/dbraw/zinc/68/45/73/561684573.db2.gz AYCYZZNXUWCCBA-ASDGIDEWSA-N 0 1 581.714 1.624 1 0 KDAFMN CC(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(CCC(=O)NC3=[NH+]CCCN3)s2)C(=O)[O-])cc1 ZINC000003981845 561692585 /nfs/dbraw/zinc/69/25/85/561692585.db2.gz HTPRMRASPJUHGG-IBGZPJMESA-N 0 1 549.675 1.431 1 0 KDAFMN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(CCC(=O)NC3=[NH+]CCCN3)s2)C(=O)[O-])c(C)c1 ZINC000003981846 561692657 /nfs/dbraw/zinc/69/26/57/561692657.db2.gz VCYXSHVQNGNXQO-SFHVURJKSA-N 0 1 549.675 1.233 1 0 KDAFMN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)c1cccc2ccccc21 ZINC000003981848 561692617 /nfs/dbraw/zinc/69/26/17/561692617.db2.gz CYKGGZKCPJYWKZ-IBGZPJMESA-N 0 1 557.654 1.461 1 0 KDAFMN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000003981850 561692589 /nfs/dbraw/zinc/69/25/89/561692589.db2.gz KSPAZKMCXAMIPC-QFIPXVFZSA-N 0 1 583.692 1.975 1 0 KDAFMN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000003981851 561692629 /nfs/dbraw/zinc/69/26/29/561692629.db2.gz ORWWOJYZCUHJQK-INIZCTEOSA-N 0 1 575.591 1.327 1 0 KDAFMN CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(CCC(=O)NC3=[NH+]CCCN3)s2)C(=O)[O-])cc1 ZINC000003981853 561692593 /nfs/dbraw/zinc/69/25/93/561692593.db2.gz XLYGKRZQPDXMEM-IBGZPJMESA-N 0 1 563.702 1.605 1 0 KDAFMN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]13 ZINC000008018900 561703528 /nfs/dbraw/zinc/70/35/28/561703528.db2.gz JWVSNPHOJVPYOZ-PMPRDHIQSA-N 0 1 545.548 1.754 1 0 KDAFMN CC(C)(C(=O)N1CCOCC1)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 ZINC000008214528 561705148 /nfs/dbraw/zinc/70/51/48/561705148.db2.gz PODHJNNUGIBMOP-HOQQKOLYSA-N 0 1 729.941 1.935 1 0 investigational KDAFMN Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@@H]2NC(=O)[C@H](N)CCS(C)(=O)=O)C3(C)C)CC1 ZINC000008582292 561705661 /nfs/dbraw/zinc/70/56/61/561705661.db2.gz MWIASLNTAGRGGA-HPJLMOCUSA-N 0 1 554.779 1.520 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(F)cc3)C(=O)[O-])c(=O)n21 ZINC000013489251 561715591 /nfs/dbraw/zinc/71/55/91/561715591.db2.gz BWJIHUOTOAAFOF-ROUUACIJSA-N 0 1 514.539 1.082 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSc3ccc(F)cc3)C(=O)[O-])c(=O)n21 ZINC000013489252 561715595 /nfs/dbraw/zinc/71/55/95/561715595.db2.gz BWJIHUOTOAAFOF-MSOLQXFVSA-N 0 1 514.539 1.082 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSc3ccc(F)cc3)C(=O)[O-])c(=O)n21 ZINC000013489253 561715769 /nfs/dbraw/zinc/71/57/69/561715769.db2.gz BWJIHUOTOAAFOF-ZWKOTPCHSA-N 0 1 514.539 1.082 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSc3ccc(F)cc3)C(=O)[O-])c(=O)n21 ZINC000013489254 561715728 /nfs/dbraw/zinc/71/57/28/561715728.db2.gz BWJIHUOTOAAFOF-QZTJIDSGSA-N 0 1 514.539 1.082 1 0 KDAFMN Cc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)[nH+]c2C)C=CC3)c(C)c1 ZINC000013489279 561715745 /nfs/dbraw/zinc/71/57/45/561715745.db2.gz XKPXIAZECYEWHT-OALUTQOASA-N 0 1 524.603 1.559 1 0 KDAFMN Cc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@H](C(=O)NCc2ccc(N)[nH+]c2C)C=CC3)c(C)c1 ZINC000013489280 561715760 /nfs/dbraw/zinc/71/57/60/561715760.db2.gz XKPXIAZECYEWHT-RBUKOAKNSA-N 0 1 524.603 1.559 1 0 KDAFMN Cc1ccc(SC[C@@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)[nH+]c2C)C=CC3)c(C)c1 ZINC000013489281 561715739 /nfs/dbraw/zinc/71/57/39/561715739.db2.gz XKPXIAZECYEWHT-MOPGFXCFSA-N 0 1 524.603 1.559 1 0 KDAFMN Cc1ccc(SC[C@H](C(=O)[O-])n2c(=O)n3n(c2=O)[C@@H](C(=O)NCc2ccc(N)[nH+]c2C)C=CC3)c(C)c1 ZINC000013489282 561715704 /nfs/dbraw/zinc/71/57/04/561715704.db2.gz XKPXIAZECYEWHT-RTBURBONSA-N 0 1 524.603 1.559 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](CSC3CCCCC3)C(=O)[O-])c(=O)n21 ZINC000013489295 561715722 /nfs/dbraw/zinc/71/57/22/561715722.db2.gz DTEIKSQYMWFPFD-ROUUACIJSA-N 0 1 502.597 1.216 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](CSC3CCCCC3)C(=O)[O-])c(=O)n21 ZINC000013489296 561715700 /nfs/dbraw/zinc/71/57/00/561715700.db2.gz DTEIKSQYMWFPFD-MSOLQXFVSA-N 0 1 502.597 1.216 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](CSC3CCCCC3)C(=O)[O-])c(=O)n21 ZINC000013489297 561715712 /nfs/dbraw/zinc/71/57/12/561715712.db2.gz DTEIKSQYMWFPFD-ZWKOTPCHSA-N 0 1 502.597 1.216 1 0 KDAFMN Cc1[nH+]c(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](CSC3CCCCC3)C(=O)[O-])c(=O)n21 ZINC000013489298 561715737 /nfs/dbraw/zinc/71/57/37/561715737.db2.gz DTEIKSQYMWFPFD-QZTJIDSGSA-N 0 1 502.597 1.216 1 0 KDAFMN [NH3+]CCCC[C@H](NC(=O)CN(C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C1CCCC1)C(=O)C(=O)[O-] ZINC000013491441 561716316 /nfs/dbraw/zinc/71/63/16/561716316.db2.gz BKVHHNCGQAGLEV-VQTJNVASSA-N 0 1 510.632 1.038 1 0 KDAFMN CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)C2)cc1 ZINC000013534467 561717876 /nfs/dbraw/zinc/71/78/76/561717876.db2.gz OFVSLLMGVJGWPD-QFIPXVFZSA-N 0 1 513.638 1.639 1 0 KDAFMN NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNCC2 ZINC000013584086 561720309 /nfs/dbraw/zinc/72/03/09/561720309.db2.gz JSEVGBVOCJPOML-SFHVURJKSA-N 0 1 520.036 1.596 1 0 KDAFMN NC(=O)[C@H]1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1C(=O)c1nc2c(s1)CNCC2 ZINC000013584088 561720311 /nfs/dbraw/zinc/72/03/11/561720311.db2.gz JSEVGBVOCJPOML-GOSISDBHSA-N 0 1 520.036 1.596 1 0 KDAFMN O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(C(=O)N4CCNCC4)s3)n[nH]c1-2)NN1CCOCC1 ZINC000013588761 561721256 /nfs/dbraw/zinc/72/12/56/561721256.db2.gz WYEKJPYMYWLHSC-UHFFFAOYSA-N 0 1 507.576 1.764 1 0 KDAFMN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@@H](CCCc3cccc(N)[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000013803569 561731085 /nfs/dbraw/zinc/73/10/85/561731085.db2.gz GGRUDVFFGADXJD-ICSRJNTNSA-N 0 1 517.608 1.605 1 0 KDAFMN Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@H](CCCc3cccc(N)[nH+]3)C2)C(=O)[O-])c(C)c1 ZINC000013803572 561731072 /nfs/dbraw/zinc/73/10/72/561731072.db2.gz GGRUDVFFGADXJD-QUCCMNQESA-N 0 1 517.608 1.605 1 0 KDAFMN CCCOc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000013818355 561732376 /nfs/dbraw/zinc/73/23/76/561732376.db2.gz VASZTWPERWJCNH-UHFFFAOYSA-N 0 1 520.656 1.717 1 0 KDAFMN O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)NCCN2CCOCC2)s1)NN1CCOCC1 ZINC000014945262 561742806 /nfs/dbraw/zinc/74/28/06/561742806.db2.gz CQYIIUAWJXWMGE-UHFFFAOYSA-N 0 1 551.629 1.780 1 0 KDAFMN CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H](C(N)=O)c1ccccc1 ZINC000014945939 561743459 /nfs/dbraw/zinc/74/34/59/561743459.db2.gz HQJDPWUHNHPHKG-CQJMVLFOSA-N 0 1 517.630 1.741 1 0 KDAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966441 561750023 /nfs/dbraw/zinc/75/00/23/561750023.db2.gz AHPZPEPKIIZAJI-VWLOTQADSA-N 0 1 512.517 1.898 1 0 KDAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(=O)CO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966445 561749975 /nfs/dbraw/zinc/74/99/75/561749975.db2.gz AHPZPEPKIIZAJI-RUZDIDTESA-N 0 1 512.517 1.898 1 0 KDAFMN CN1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979309 561752657 /nfs/dbraw/zinc/75/26/57/561752657.db2.gz MBPUNGIASDQPCW-LJQANCHMSA-N 0 1 515.567 1.232 1 0 KDAFMN Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979545 561752861 /nfs/dbraw/zinc/75/28/61/561752861.db2.gz UMFNMQJGSPMGBC-QGZVFWFLSA-N 0 1 518.571 1.524 1 0 KDAFMN Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979548 561752842 /nfs/dbraw/zinc/75/28/42/561752842.db2.gz UMFNMQJGSPMGBC-KRWDZBQOSA-N 0 1 518.571 1.524 1 0 KDAFMN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]13 ZINC000017611538 561757061 /nfs/dbraw/zinc/75/70/61/561757061.db2.gz JWVSNPHOJVPYOZ-WPSPSDEXSA-N 0 1 545.548 1.754 1 0 KDAFMN NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000019322646 561758321 /nfs/dbraw/zinc/75/83/21/561758321.db2.gz FCNOYFKCLVAMSK-XMMPIXPASA-N 0 1 523.659 1.774 1 0 KDAFMN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cc3c(cc2c1CN1CCN(C)CC1)OCO3 ZINC000022442459 561759118 /nfs/dbraw/zinc/75/91/18/561759118.db2.gz HMYGIAFIUNLLIK-MHZLTWQESA-N 0 1 504.543 1.556 1 0 KDAFMN CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCN(CC(=O)[O-])CC1)CCCC3)C(=O)N2 ZINC000023310418 561761602 /nfs/dbraw/zinc/76/16/02/561761602.db2.gz BPMIILWVKNVIKR-JWGURIENSA-N 0 1 541.674 1.929 1 0 KDAFMN CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1 ZINC000025971856 561763285 /nfs/dbraw/zinc/76/32/85/561763285.db2.gz USJGWEUTGWIYFM-XUZZJYLKSA-N 0 1 568.725 1.894 1 0 KDAFMN CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1 ZINC000025972577 561763411 /nfs/dbraw/zinc/76/34/11/561763411.db2.gz JKSINGQSEHHBRE-XUZZJYLKSA-N 0 1 568.725 1.894 1 0 KDAFMN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000025990895 561764701 /nfs/dbraw/zinc/76/47/01/561764701.db2.gz ZJDRDAKKIABCDV-GKFQJYPJSA-N 0 1 676.881 1.438 1 0 KDAFMN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000025990903 561764729 /nfs/dbraw/zinc/76/47/29/561764729.db2.gz ZJDRDAKKIABCDV-STVCLKQXSA-N 0 1 676.881 1.438 1 0 KDAFMN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2CCOCC2)OC1=O ZINC000026143442 561766915 /nfs/dbraw/zinc/76/69/15/561766915.db2.gz IYYVLVVSDIAVNT-STVCLKQXSA-N 0 1 697.834 1.756 1 0 KDAFMN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N(C)CCO)Cc2ccccc2)OC1=O ZINC000026146280 561767125 /nfs/dbraw/zinc/76/71/25/561767125.db2.gz XRWIXYJMRXSNIB-GXPIJPPGSA-N 0 1 654.809 1.794 1 0 KDAFMN NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000026162960 561768712 /nfs/dbraw/zinc/76/87/12/561768712.db2.gz AHJZCPKCOCDILL-IARZGTGTSA-N 0 1 597.672 1.771 1 0 KDAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(N)=O ZINC000026250198 561773886 /nfs/dbraw/zinc/77/38/86/561773886.db2.gz UJRBUHVGJLLENJ-FWEHEUNISA-N 0 1 712.878 1.653 1 0 KDAFMN CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)N(C)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(C)on1 ZINC000026270297 561777135 /nfs/dbraw/zinc/77/71/35/561777135.db2.gz LZOUKACKKXPCHL-HQKAZHBQSA-N 0 1 625.658 1.126 1 0 KDAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026276536 561778311 /nfs/dbraw/zinc/77/83/11/561778311.db2.gz QCUYFQLCFQFGPD-QORCZRPOSA-N 0 1 682.766 1.046 1 0 KDAFMN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCO ZINC000026382725 561783568 /nfs/dbraw/zinc/78/35/68/561783568.db2.gz DRJKKOJWAZDQPP-VFFRCKCKSA-N 0 1 628.815 1.905 1 0 KDAFMN CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO)C(=O)NCc1ccccn1 ZINC000026398592 561787780 /nfs/dbraw/zinc/78/77/80/561787780.db2.gz OVKZZORWZVETJL-IMCABRTFSA-N 0 1 685.867 1.121 1 0 KDAFMN CCOc1ccc(CC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)cc1 ZINC000026490008 561793156 /nfs/dbraw/zinc/79/31/56/561793156.db2.gz IROSASOHPXXTQE-LEOXJPRUSA-N 0 1 526.638 1.836 1 0 KDAFMN COC(=O)[C@H]1Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1 ZINC000026501020 561795483 /nfs/dbraw/zinc/79/54/83/561795483.db2.gz OYUVAYNPMPDLBV-RJGXRXQPSA-N 0 1 519.554 1.701 1 0 KDAFMN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026502047 561795810 /nfs/dbraw/zinc/79/58/10/561795810.db2.gz QJOLYQFMHYAVRI-KCHLEUMXSA-N 0 1 598.660 1.893 1 0 KDAFMN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000026502636 561795912 /nfs/dbraw/zinc/79/59/12/561795912.db2.gz DSBTVXBPCWLJPG-HJOGWXRNSA-N 0 1 534.617 1.601 1 0 KDAFMN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000026504422 561796267 /nfs/dbraw/zinc/79/62/67/561796267.db2.gz UCQWPCBOGUOBDO-QKDODKLFSA-N 0 1 578.629 1.557 1 0 KDAFMN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1 ZINC000026506564 561796691 /nfs/dbraw/zinc/79/66/91/561796691.db2.gz LRDFDPKBCXURGT-KCHLEUMXSA-N 0 1 598.660 1.893 1 0 KDAFMN 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ZINC000027321169 561852769 /nfs/dbraw/zinc/85/27/69/561852769.db2.gz FEPUOBDPUNRMJO-BXJOXRRUSA-N 0 1 593.812 1.812 1 0 KDAFMN Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H]([NH3+])c4ccc5c(c4)OCO5)[C@@H]3SC2)s1 ZINC000027330625 561854875 /nfs/dbraw/zinc/85/48/75/561854875.db2.gz XHJDIATYHUMLKT-DEYYWGMASA-N 0 1 521.602 1.106 1 0 KDAFMN Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)[C@@H]([NH3+])c4ccc5c(c4)OCO5)[C@H]3SC2)s1 ZINC000027330631 561854889 /nfs/dbraw/zinc/85/48/89/561854889.db2.gz XHJDIATYHUMLKT-SUNYJGFJSA-N 0 1 521.602 1.106 1 0 KDAFMN Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c4ccc5c(c4)OCO5)[C@@H]3SC2)s1 ZINC000027330635 561854908 /nfs/dbraw/zinc/85/49/08/561854908.db2.gz XHJDIATYHUMLKT-IYOUNJFTSA-N 0 1 521.602 1.106 1 0 KDAFMN Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)[C@@H]([NH3+])c4ccc5c(c4)OCO5)[C@H]3SC2)s1 ZINC000027330640 561854887 /nfs/dbraw/zinc/85/48/87/561854887.db2.gz XHJDIATYHUMLKT-PMUMKWKESA-N 0 1 521.602 1.106 1 0 KDAFMN CN(C)CCNc1nc(Cl)c(-c2cc(N)cc(C(=O)[O-])c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000027407157 561855634 /nfs/dbraw/zinc/85/56/34/561855634.db2.gz KNWGESDAEULNCZ-UHFFFAOYSA-N 0 1 541.012 1.418 1 0 KDAFMN [NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-] ZINC000027517984 561861726 /nfs/dbraw/zinc/86/17/26/561861726.db2.gz YSBBODNHDOIMAM-CUUWFGFTSA-N 0 1 536.670 1.427 1 0 KDAFMN [NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-] ZINC000027517985 561861658 /nfs/dbraw/zinc/86/16/58/561861658.db2.gz YSBBODNHDOIMAM-TWGBQZSLSA-N 0 1 536.670 1.427 1 0 KDAFMN [NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-] ZINC000027517986 561861662 /nfs/dbraw/zinc/86/16/62/561861662.db2.gz YSBBODNHDOIMAM-ITBHCLRTSA-N 0 1 536.670 1.427 1 0 KDAFMN [NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)C(=O)[O-] ZINC000027517987 561861705 /nfs/dbraw/zinc/86/17/05/561861705.db2.gz YSBBODNHDOIMAM-YHINDDMVSA-N 0 1 536.670 1.427 1 0 KDAFMN CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](N)Cc3c[nH]cn3)CC2)c2ccccc21 ZINC000027522611 561864526 /nfs/dbraw/zinc/86/45/26/561864526.db2.gz IELGNCJBBFMEBL-BJKOFHAPSA-N 0 1 550.685 1.347 1 0 KDAFMN NC(=O)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)NCc1ccccc1 ZINC000027553304 561868570 /nfs/dbraw/zinc/86/85/70/561868570.db2.gz OJCXDQAYVSSCCT-DTUNNODKSA-N 0 1 651.764 1.989 1 0 KDAFMN CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C ZINC000027617235 561872034 /nfs/dbraw/zinc/87/20/34/561872034.db2.gz UZEHUVMKCUHXQX-WRZYSUBXSA-N 0 1 692.862 1.332 1 0 KDAFMN CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1)C(C)C ZINC000027617241 561872025 /nfs/dbraw/zinc/87/20/25/561872025.db2.gz UZEHUVMKCUHXQX-OMHFMZGQSA-N 0 1 692.862 1.332 1 0 KDAFMN CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C ZINC000027617246 561871966 /nfs/dbraw/zinc/87/19/66/561871966.db2.gz UZEHUVMKCUHXQX-IOTTWRDDSA-N 0 1 692.862 1.332 1 0 KDAFMN CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C ZINC000027617252 561871914 /nfs/dbraw/zinc/87/19/14/561871914.db2.gz UZEHUVMKCUHXQX-IPNCMXSSSA-N 0 1 692.862 1.332 1 0 KDAFMN NC(N)c1ccc(C[C@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 ZINC000027628233 561873533 /nfs/dbraw/zinc/87/35/33/561873533.db2.gz FCNOYFKCLVAMSK-DEOSSOPVSA-N 0 1 523.659 1.774 1 0 KDAFMN CN[C@@H](CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ccccc3C)CC1)C2(C)C ZINC000027639831 561875160 /nfs/dbraw/zinc/87/51/60/561875160.db2.gz CZRITFDAPBAXMY-SMAWTLEESA-N 0 1 568.806 1.781 1 0 KDAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O ZINC000027640596 561875250 /nfs/dbraw/zinc/87/52/50/561875250.db2.gz BTZZBQIAACENPC-XFBWMNOSSA-N 0 1 656.784 1.262 1 0 KDAFMN Cn1c2ncn(C[C@@H](O)CN3CCN(CCCSc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O ZINC000027709293 561879307 /nfs/dbraw/zinc/87/93/07/561879307.db2.gz GNYIKSUHWUTHSB-SFHVURJKSA-N 0 1 507.060 1.248 1 0 KDAFMN Cn1c2ncn(C[C@H](O)CN3CCN(CCCSc4ccc(Cl)cc4)CC3)c2c(=O)n(C)c1=O ZINC000027709298 561879332 /nfs/dbraw/zinc/87/93/32/561879332.db2.gz GNYIKSUHWUTHSB-GOSISDBHSA-N 0 1 507.060 1.248 1 0 KDAFMN Cn1cnc2c1c(=O)n(C[C@@H](O)CN1CCN(CCCSc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027711884 561879801 /nfs/dbraw/zinc/87/98/01/561879801.db2.gz XXRNENREMVARCK-SFHVURJKSA-N 0 1 507.060 1.248 1 0 KDAFMN Cn1cnc2c1c(=O)n(C[C@H](O)CN1CCN(CCCSc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027711889 561879768 /nfs/dbraw/zinc/87/97/68/561879768.db2.gz XXRNENREMVARCK-GOSISDBHSA-N 0 1 507.060 1.248 1 0 KDAFMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COC(=O)C(C)(C)C ZINC000027713005 561879920 /nfs/dbraw/zinc/87/99/20/561879920.db2.gz AIVLRUHSRSDVJP-VFFRCKCKSA-N 0 1 728.888 1.740 1 0 KDAFMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COC(=O)C(C)(C)C ZINC000027713011 561879896 /nfs/dbraw/zinc/87/98/96/561879896.db2.gz AIVLRUHSRSDVJP-IIZANFQQSA-N 0 1 728.888 1.740 1 0 KDAFMN CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CNC2=O)ccc1O ZINC000027735454 561881705 /nfs/dbraw/zinc/88/17/05/561881705.db2.gz WQCVKFYFRFRIGI-HJOGWXRNSA-N 0 1 551.688 1.188 1 0 KDAFMN CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc1 ZINC000027738411 561882233 /nfs/dbraw/zinc/88/22/33/561882233.db2.gz IVBGSMWJTGJTBC-GSDHBNRESA-N 0 1 565.715 1.752 1 0 KDAFMN CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O ZINC000027738810 561882203 /nfs/dbraw/zinc/88/22/03/561882203.db2.gz RRXAKVUZGASTMY-SDHOMARFSA-N 0 1 565.715 1.578 1 0 in-vitro KDAFMN CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O ZINC000027738826 561882210 /nfs/dbraw/zinc/88/22/10/561882210.db2.gz RRXAKVUZGASTMY-DSITVLBTSA-N 0 1 565.715 1.578 1 0 KDAFMN Cc1cc(OCCCN2CCN(C[C@@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(C)c1Cl ZINC000027740756 561882515 /nfs/dbraw/zinc/88/25/15/561882515.db2.gz CYJNGDXVJRQLLU-LJQANCHMSA-N 0 1 519.046 1.152 1 0 KDAFMN Cc1cc(OCCCN2CCN(C[C@H](O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(C)c1Cl ZINC000027740763 561882530 /nfs/dbraw/zinc/88/25/30/561882530.db2.gz CYJNGDXVJRQLLU-IBGZPJMESA-N 0 1 519.046 1.152 1 0 KDAFMN CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCCNC2=O)ccc1O ZINC000027741119 561882506 /nfs/dbraw/zinc/88/25/06/561882506.db2.gz VOSZANSDDCFZDQ-GSDHBNRESA-N 0 1 579.742 1.968 1 0 KDAFMN CC[C@@H](C)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc1 ZINC000027744469 561882835 /nfs/dbraw/zinc/88/28/35/561882835.db2.gz IFBIJTQXNNVYIS-FBZFJNBBSA-N 0 1 565.715 1.752 1 0 KDAFMN CC[C@H](C)Oc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)cc1 ZINC000027744478 561882784 /nfs/dbraw/zinc/88/27/84/561882784.db2.gz IFBIJTQXNNVYIS-ZYEMSUIVSA-N 0 1 565.715 1.752 1 0 KDAFMN COC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N(C)C)Cc1cccc2ccccc21 ZINC000027749557 581099664 /nfs/dbraw/zinc/09/96/64/581099664.db2.gz RZMOWKJDMKEJNI-DGPQKAOFSA-N 0 1 579.698 1.992 1 0 KDAFMN COC(=O)[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N(C)C)Cc1cccc2ccccc21 ZINC000027749565 581099695 /nfs/dbraw/zinc/09/96/95/581099695.db2.gz RZMOWKJDMKEJNI-WKZNCHQYSA-N 0 1 579.698 1.992 1 0 KDAFMN COC(=O)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N(C)C)Cc1cccc2ccccc21 ZINC000027749575 581099619 /nfs/dbraw/zinc/09/96/19/581099619.db2.gz RZMOWKJDMKEJNI-XOEMUTSUSA-N 0 1 579.698 1.992 1 0 KDAFMN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N(C)C)Cc1cccc2ccccc21 ZINC000027749584 561883023 /nfs/dbraw/zinc/88/30/23/561883023.db2.gz RZMOWKJDMKEJNI-WXFGDYGBSA-N 0 1 579.698 1.992 1 0 KDAFMN COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc21 ZINC000027753725 561883537 /nfs/dbraw/zinc/88/35/37/561883537.db2.gz HZGNFWNTVQBRHK-WNFCCPNZSA-N 0 1 621.735 1.763 1 0 KDAFMN CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027755957 561883668 /nfs/dbraw/zinc/88/36/68/561883668.db2.gz VFMSUIZSWIDWPC-JBXUNAHCSA-N 0 1 539.677 1.435 1 0 KDAFMN C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027766155 561884595 /nfs/dbraw/zinc/88/45/95/561884595.db2.gz XEDWKSFZTLIHLE-GYZIEVATSA-N 0 1 585.705 1.754 1 0 KDAFMN 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/nfs/dbraw/zinc/74/29/38/562742938.db2.gz MYCFQVAZWSVTBS-ZACQAIPSSA-N 0 1 513.576 1.427 1 0 KDAFMN O=C([O-])[C@H](CNC(=O)c1ccc([C@H]2C[C@H]2C(=O)NC2=[NH+]CCCN2)s1)NC(=O)OCc1ccccc1 ZINC000084402615 562742925 /nfs/dbraw/zinc/74/29/25/562742925.db2.gz MYCFQVAZWSVTBS-BBWFWOEESA-N 0 1 513.576 1.427 1 0 KDAFMN Nn1c(CS(=O)(=O)Nc2ccccc2)nnc1CS(=O)(=O)c1c[nH]cc1S(=O)(=O)c1ccccc1 ZINC000084654007 562747123 /nfs/dbraw/zinc/74/71/23/562747123.db2.gz GXJDIJUEJIJVPU-UHFFFAOYSA-N 0 1 536.617 1.069 1 0 KDAFMN Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)c3c[nH]cc3S(=O)(=O)c3ccc(C)cc3)n2N)cc1 ZINC000084654008 562747102 /nfs/dbraw/zinc/74/71/02/562747102.db2.gz IZEKTINIJIYPPF-UHFFFAOYSA-N 0 1 564.671 1.685 1 0 KDAFMN CC(C)[C@H](NC(=O)[C@H](C)NC[C@H](O)CO)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1 ZINC000084722782 562751011 /nfs/dbraw/zinc/75/10/11/562751011.db2.gz CULLTURVHZXDJG-OIMINJBOSA-N 0 1 538.689 1.398 1 0 KDAFMN Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)C3CNN=C3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084729155 562751524 /nfs/dbraw/zinc/75/15/24/562751524.db2.gz CLLNFGTVRNAWNN-GOSISDBHSA-N 0 1 553.644 1.302 1 0 KDAFMN Cc1ccc(NS(=O)(=O)Cc2nnc(CS(=O)(=O)C3CNN=C3S(=O)(=O)c3ccc(C)cc3)o2)cc1 ZINC000084729160 562751498 /nfs/dbraw/zinc/75/14/98/562751498.db2.gz CLLNFGTVRNAWNN-SFHVURJKSA-N 0 1 553.644 1.302 1 0 KDAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(N)=O ZINC000084740719 562752106 /nfs/dbraw/zinc/75/21/06/562752106.db2.gz AMNCUVOPDCWOMA-FKVQNEAASA-N 0 1 669.868 1.755 1 0 KDAFMN CCCCOC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085487692 560074903 /nfs/dbraw/zinc/07/49/03/560074903.db2.gz ZLDBWIBQNJCHKH-ABMICEGHSA-N 0 1 502.472 1.401 1 0 biogenic,in-vitro KDAFMN CCCCOC(=O)[C@@H]1O[C@H](Oc2cc(=O)c3c(O)cc(-c4ccc(O)cc4)oc-3c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085487692 560074899 /nfs/dbraw/zinc/07/48/99/560074899.db2.gz ZLDBWIBQNJCHKH-ABMICEGHSA-N 0 1 502.472 1.401 1 0 biogenic,in-vitro KDAFMN Cc1coc2cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O ZINC000085489366 560075509 /nfs/dbraw/zinc/07/55/09/560075509.db2.gz FYWRZNVUSMYKCQ-ABSXYTFKSA-N 0 1 520.531 1.034 1 0 biogenic,in-vitro KDAFMN CC(=O)OC[C@H]1O[C@H](c2c(O)ccc3c2O[C@@H](c2ccc(OC(C)=O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000085493428 291687462 /nfs/dbraw/zinc/68/74/62/291687462.db2.gz BWDZHNODMVBAFZ-NVYGHHJWSA-N 0 1 502.472 1.110 1 0 biogenic,in-vitro KDAFMN COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@]2(CO)O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C([C@H](C)C6CCCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)[O-] ZINC000085507177 291709128 /nfs/dbraw/zinc/70/91/28/291709128.db2.gz IDDFQVKCAQOMGQ-XDYARSRESA-N 0 1 740.867 1.422 1 0 biogenic,in-vitro KDAFMN COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C([C@H](C)C6CCCC6)=CC5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)[O-] ZINC000085507196 291709122 /nfs/dbraw/zinc/70/91/22/291709122.db2.gz YYKHJHMXRLIWPV-YMOARIKDSA-N 0 1 696.814 1.669 1 0 biogenic,in-vitro KDAFMN COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H]5O)C[C@H](O)[C@H]4O)cc3o2)cc1 ZINC000085511153 565134572 /nfs/dbraw/zinc/13/45/72/565134572.db2.gz XTNBCPZIKSLOPV-OUXAGTHQSA-N 0 1 660.669 1.831 1 0 biogenic,in-vitro KDAFMN COc1cc(/C=C(\C[C@@H]2c3cc(CCO)ccc3C=C[C@@H]2CO)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595332 291712576 /nfs/dbraw/zinc/71/25/76/291712576.db2.gz YZBVQBDZLOVPFR-MIPZYWGRSA-N 0 1 625.671 1.023 1 0 biogenic,in-vitro KDAFMN COCCC[C@H](/C(=C\c1ccc(O)c(OC)c1)C(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@H]2CNC[C@@]1(O)O2)c1ccccc1 ZINC000085595360 291711142 /nfs/dbraw/zinc/71/11/42/291711142.db2.gz AZDUFHJBLDXQCC-FYVPBPNFSA-N 0 1 571.623 1.890 1 0 biogenic,in-vitro KDAFMN COc1cc(/C=C(\CCc2ccccc2)C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](O)[C@@H]3CNC[C@@]2(O)O3)ccc1O ZINC000085595381 291712591 /nfs/dbraw/zinc/71/25/91/291712591.db2.gz CAZKVWLOSMHYCD-VDBSAFCLSA-N 0 1 513.543 1.312 1 0 biogenic,in-vitro KDAFMN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C(=O)NCCNC(=O)NCCN2CCc4ccccc4C2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000095535767 562753832 /nfs/dbraw/zinc/75/38/32/562753832.db2.gz QKZQMCZZTALODW-GTNDRLPTSA-N 0 1 776.899 1.913 1 0 KDAFMN CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O ZINC000095536515 562753928 /nfs/dbraw/zinc/75/39/28/562753928.db2.gz KHZMWMBLYZHOQJ-KXQLWDMUSA-N 0 1 754.893 1.539 1 0 KDAFMN CN1CC[NH+](Cc2ccc(C(=O)N[C@H]3CCC(=O)N4CCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COC(=O)c5c(Cl)cccc5Cl)N4C3=O)cc2)CC1 ZINC000095536583 562753947 /nfs/dbraw/zinc/75/39/47/562753947.db2.gz IXHLJRLEGYEIHM-QKDODKLFSA-N 0 1 759.644 1.753 1 0 KDAFMN NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1 ZINC000095536876 562754209 /nfs/dbraw/zinc/75/42/09/562754209.db2.gz FWDMWCQXNFZSCZ-PMUGGPHNSA-N 0 1 742.924 1.763 1 0 KDAFMN NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc3ccccc32)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000095536906 562754263 /nfs/dbraw/zinc/75/42/63/562754263.db2.gz TXTSWSKHKLPWOE-PMUGGPHNSA-N 0 1 742.924 1.763 1 0 KDAFMN NC(=O)[C@@H]1CSCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000095536908 562754251 /nfs/dbraw/zinc/75/42/51/562754251.db2.gz OKDLGOPHONZHNJ-PMUGGPHNSA-N 0 1 742.924 1.763 1 0 KDAFMN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H](C)c1ccccc1 ZINC000095538132 562754484 /nfs/dbraw/zinc/75/44/84/562754484.db2.gz YTPPPCLKJALCED-SGEPHUTMSA-N 0 1 792.910 1.234 1 0 KDAFMN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](C)c1ccccc1 ZINC000095538194 562754556 /nfs/dbraw/zinc/75/45/56/562754556.db2.gz YTPPPCLKJALCED-MTWZPNGPSA-N 0 1 792.910 1.234 1 0 KDAFMN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1 ZINC000095538195 562754550 /nfs/dbraw/zinc/75/45/50/562754550.db2.gz RUMRSFFWBQFKDM-ABRMRKKTSA-N 0 1 806.937 1.408 1 0 KDAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC1(c2ccccc2)CCCCC1 ZINC000095538343 562754677 /nfs/dbraw/zinc/75/46/77/562754677.db2.gz FGRGBNKEYKXTEC-ABRMRKKTSA-N 0 1 806.937 1.408 1 0 KDAFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1Cc2[nH]cnc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095538389 562754749 /nfs/dbraw/zinc/75/47/49/562754749.db2.gz PDPLYQGIOLHNRW-LEEJNGLHSA-N 0 1 786.931 1.413 1 0 KDAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[nH]2)c1 ZINC000095538445 562754770 /nfs/dbraw/zinc/75/47/70/562754770.db2.gz CZVXRMPJUHIDKH-JONZOVCNSA-N 0 1 804.927 1.892 1 0 KDAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)s[n-]2)c1 ZINC000095538496 562754867 /nfs/dbraw/zinc/75/48/67/562754867.db2.gz UKPWWJQAZULBAL-JONZOVCNSA-N 0 1 804.927 1.778 1 0 KDAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1 ZINC000095538504 562754839 /nfs/dbraw/zinc/75/48/39/562754839.db2.gz GJFZGRKVQLFFMP-JONZOVCNSA-N 0 1 788.859 1.309 1 0 KDAFMN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccc2ccccc21)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539479 562755056 /nfs/dbraw/zinc/75/50/56/562755056.db2.gz KXRIOYLSJCAEGF-LEOAUMQFSA-N 0 1 799.974 1.296 1 0 KDAFMN COc1ccc(-c2cc(O)c3c(=O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1OCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000095539545 562755135 /nfs/dbraw/zinc/75/51/35/562755135.db2.gz CNMUTGICIHOIEX-QOXZMYEDSA-N 0 1 768.769 1.102 1 0 KDAFMN COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1OCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000095539545 562755134 /nfs/dbraw/zinc/75/51/34/562755134.db2.gz CNMUTGICIHOIEX-QOXZMYEDSA-N 0 1 768.769 1.102 1 0 KDAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)c1nnnn1CCc1cc[n+]([O-])cc1 ZINC000095539586 562755169 /nfs/dbraw/zinc/75/51/69/562755169.db2.gz JSAGYYNASYITPZ-YRCZKMHPSA-N 0 1 808.963 1.726 1 0 KDAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CC(=O)NCCN1CCOCC1 ZINC000095539640 562755196 /nfs/dbraw/zinc/75/51/96/562755196.db2.gz 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/nfs/dbraw/zinc/75/63/57/562756357.db2.gz IWTUMTQOIIHVQC-PJRHAEEISA-N 0 1 773.929 1.992 1 0 KDAFMN CC[C@H](C)[C@H](NC(=O)C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095542250 562756621 /nfs/dbraw/zinc/75/66/21/562756621.db2.gz DHRSIRLKLYCBKS-AHNKTNHSSA-N 0 1 788.947 1.578 1 0 KDAFMN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCCN2C1=O ZINC000095542265 562756605 /nfs/dbraw/zinc/75/66/05/562756605.db2.gz WCNGAVKBHXZVJO-FJVAKGSSSA-N 0 1 755.921 1.944 1 0 KDAFMN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](OCOC)[C@@H](OCOC)C2)OC1=O ZINC000095542574 562756823 /nfs/dbraw/zinc/75/68/23/562756823.db2.gz JMMOGQZEXRYUGA-AZLCARDZSA-N 0 1 801.939 1.717 1 0 KDAFMN 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