smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000003932526 552422841 /nfs/dbraw/zinc/42/28/41/552422841.db2.gz NVHPXYIRNJFKTE-HAGHYFMRSA-N 1 0 603.681 -2.835 50 0 KAAARO CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003938642 552423080 /nfs/dbraw/zinc/42/30/80/552423080.db2.gz PSWFFKRAVBDQEG-YGQNSOCVSA-N 1 0 679.776 -2.191 50 0 world KAAARO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3C[C@@H](C(=O)N4CC[C@H](NC(=O)CNC(N)=[NH2+])C4)[N@H+](C)C3)[C@H](C)[C@H]12 ZINC000003993831 552425263 /nfs/dbraw/zinc/42/52/63/552425263.db2.gz KEDAXBWZURNCHS-GPODMPQUSA-N 1 0 537.643 -1.854 50 0 in-man KAAARO [NH3+][C@H](CCCC[n+]1cc(CC[C@@H]([NH3+])C(=O)[O-])c(CCC[C@@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-] ZINC000012494110 553381645 /nfs/dbraw/zinc/38/16/45/553381645.db2.gz VEVRNHHLCPGNDU-WTGUMLROSA-O 1 0 526.611 -1.020 50 0 KAAARO OCCN(CCO)C1=N[C@H]2C(N3CCCCC3)=NC(N(CCO)CCO)=[NH+][C@H]2C(N2CCCCC2)=N1 ZINC000013510816 553467575 /nfs/dbraw/zinc/46/75/75/553467575.db2.gz RMUHTDMTFYFGPA-WOJBJXKFSA-N 1 0 506.652 -1.195 50 0 KAAARO OCCN(CCO)C1=N[C@H]2C(N3CCCCC3)=NC(N(CCO)CCO)=[NH+][C@@H]2C(N2CCCCC2)=N1 ZINC000013510820 553467550 /nfs/dbraw/zinc/46/75/50/553467550.db2.gz RMUHTDMTFYFGPA-BGYRXZFFSA-N 1 0 506.652 -1.195 50 0 KAAARO OCCN(CCO)C1=N[C@@H]2C(N3CCCCC3)=NC(N(CCO)CCO)=[NH+][C@@H]2C(N2CCCCC2)=N1 ZINC000013510822 553467514 /nfs/dbraw/zinc/46/75/14/553467514.db2.gz RMUHTDMTFYFGPA-PMACEKPBSA-N 1 0 506.652 -1.195 50 0 KAAARO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026485315 553818497 /nfs/dbraw/zinc/81/84/97/553818497.db2.gz HAGOWCONESKMDW-FRSCJGFNSA-N 1 0 748.883 -2.712 50 0 in-vitro KAAARO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000028893234 553844041 /nfs/dbraw/zinc/84/40/41/553844041.db2.gz HBDDEVHKKBWEQT-FKBYEOEOSA-N 1 0 572.688 -1.055 50 0 in-vivo KAAARO [NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])c(CCC[C@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-] ZINC000035024530 574414320 /nfs/dbraw/zinc/41/43/20/574414320.db2.gz VEVRNHHLCPGNDU-FYQPLNBISA-O 1 0 526.611 -1.020 50 0 endogenous,in-man KAAARO [NH3+][C@H](CCCC[n+]1cc(CC[C@@H]([NH3+])C(=O)[O-])c(CCC[C@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-] ZINC000035024535 554033514 /nfs/dbraw/zinc/03/35/14/554033514.db2.gz VEVRNHHLCPGNDU-WCIQWLHISA-O 1 0 526.611 -1.020 50 0 KAAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000053255736 554330269 /nfs/dbraw/zinc/33/02/69/554330269.db2.gz GDPHPXYFLPDZGH-OZDPOCAXSA-N 1 0 725.848 -1.026 50 0 KAAARO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000067810124 554533831 /nfs/dbraw/zinc/53/38/31/554533831.db2.gz MWOGMBZGFFZBMK-LJZWMIMPSA-N 1 0 594.670 -2.781 50 0 KAAARO CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000070664627 553594624 /nfs/dbraw/zinc/59/46/24/553594624.db2.gz OHFPODKNNYZZIR-NASSWSRMSA-N 1 0 575.667 -1.994 50 0 biogenic KAAARO CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000070664629 553594733 /nfs/dbraw/zinc/59/47/33/553594733.db2.gz OHFPODKNNYZZIR-LLUDDFSJSA-N 1 0 575.667 -1.994 50 0 biogenic KAAARO C[S@@](=O)CC[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000070665095 553595526 /nfs/dbraw/zinc/59/55/26/553595526.db2.gz PPPIQFCACVAEFF-IWEVGWBTSA-N 1 0 549.625 -1.017 50 0 biogenic KAAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079209851 553669921 /nfs/dbraw/zinc/66/99/21/553669921.db2.gz GDPHPXYFLPDZGH-QUYLDEAFSA-N 1 0 725.848 -1.026 50 0 biogenic KAAARO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079209852 553669888 /nfs/dbraw/zinc/66/98/88/553669888.db2.gz GDPHPXYFLPDZGH-NNVCNDCRSA-N 1 0 725.848 -1.026 50 0 biogenic KAAARO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O ZINC000095548678 553703623 /nfs/dbraw/zinc/70/36/23/553703623.db2.gz FHZPGIUBXYVUOY-VWGYHWLBSA-N 1 0 802.886 -2.003 50 0 in-vivo KAAARO C[S@@](=O)CC[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000102805025 555073034 /nfs/dbraw/zinc/07/30/34/555073034.db2.gz PPPIQFCACVAEFF-FLOQGSPWSA-N 1 0 549.625 -1.017 50 0 biogenic KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000104829563 571386796 /nfs/dbraw/zinc/38/67/96/571386796.db2.gz USSUMSBPLJWFSZ-XSDIEEQYSA-N 1 0 572.667 -1.513 50 0 KAAARO C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)[O-])NC1=O ZINC000113466309 571438935 /nfs/dbraw/zinc/43/89/35/571438935.db2.gz SMFHXHGBDFBWOX-BWUHRYBWSA-N 1 0 617.708 -2.446 50 0 KAAARO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000118082074 571443350 /nfs/dbraw/zinc/44/33/50/571443350.db2.gz OFGVZFQUFJYSGS-CPDXTSBQSA-N 1 0 615.773 -1.678 50 0 KAAARO CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000150351827 571462302 /nfs/dbraw/zinc/46/23/02/571462302.db2.gz CQRVUZFZOUAQCT-DJNSEWAMSA-N 1 0 758.922 -1.714 50 0 KAAARO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000164247117 1066210660 /nfs/dbraw/zinc/21/06/60/1066210660.db2.gz XXTPGJTXZZYLFQ-LDTOTXGLSA-N 1 0 578.671 -1.963 50 0 KAAARO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000164247217 1066210630 /nfs/dbraw/zinc/21/06/30/1066210630.db2.gz XXTPGJTXZZYLFQ-KNTRFNDTSA-N 1 0 578.671 -1.963 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000215885237 571586758 /nfs/dbraw/zinc/58/67/58/571586758.db2.gz USSUMSBPLJWFSZ-UWHLTILDSA-N 1 0 572.667 -1.513 50 0 KAAARO C[S@](=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000229743075 572159370 /nfs/dbraw/zinc/15/93/70/572159370.db2.gz PPPIQFCACVAEFF-SDUHOXPMSA-N 1 0 549.625 -1.017 50 0 KAAARO CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000230056720 572181773 /nfs/dbraw/zinc/18/17/73/572181773.db2.gz GDPHPXYFLPDZGH-IHQSEMGTSA-N 1 0 725.848 -1.026 50 0 KAAARO CC(=O)OC[C@@H]1O[C@H](NC(=S)NN2CCN(C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252427206 572260405 /nfs/dbraw/zinc/26/04/05/572260405.db2.gz WKYBQUMXVCVXDC-APAFKAMOSA-N 1 0 504.562 -1.304 50 0 KAAARO CC(=O)OC[C@@H]1O[C@H](NC(=S)NN2CCN(C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252427207 572260422 /nfs/dbraw/zinc/26/04/22/572260422.db2.gz WKYBQUMXVCVXDC-FKSLSLAPSA-N 1 0 504.562 -1.304 50 0 KAAARO CC(=O)OC[C@@H]1O[C@H](NC(=S)NN2CCN(C)CC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252427208 572260372 /nfs/dbraw/zinc/26/03/72/572260372.db2.gz WKYBQUMXVCVXDC-QTMHVTGLSA-N 1 0 504.562 -1.304 50 0 KAAARO CC(=O)OC[C@@H]1O[C@H](NC(=S)NN2CCN(C)CC2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252427209 572260434 /nfs/dbraw/zinc/26/04/34/572260434.db2.gz WKYBQUMXVCVXDC-VHPHOLNESA-N 1 0 504.562 -1.304 50 0 KAAARO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000252515039 572262099 /nfs/dbraw/zinc/26/20/99/572262099.db2.gz GDPHPXYFLPDZGH-PGRAKXCXSA-N 1 0 725.848 -1.026 50 0 KAAARO C[S@](=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000252694760 572281763 /nfs/dbraw/zinc/28/17/63/572281763.db2.gz PPPIQFCACVAEFF-FEXOSARKSA-N 1 0 549.625 -1.017 50 0 KAAARO [NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])c(CCC[C@@H]([NH3+])C(=O)[O-])c(CC[C@H]([NH3+])C(=O)[O-])c1)C(=O)[O-] ZINC000256006282 572305047 /nfs/dbraw/zinc/30/50/47/572305047.db2.gz VEVRNHHLCPGNDU-ZRNYENFQSA-O 1 0 526.611 -1.020 50 0 KAAARO CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000257354870 572321822 /nfs/dbraw/zinc/32/18/22/572321822.db2.gz CQRVUZFZOUAQCT-MOWXUVRXSA-N 1 0 758.922 -1.714 50 0 KAAARO CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(N)=O ZINC000257354871 572321805 /nfs/dbraw/zinc/32/18/05/572321805.db2.gz CQRVUZFZOUAQCT-UJGYHGCISA-N 1 0 758.922 -1.714 50 0 KAAARO CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](Cc1ccccc1)NC(=O)CC1CCCCC1)C(=O)N[C@H](CCC(N)=O)C(N)=O ZINC000257354872 572321814 /nfs/dbraw/zinc/32/18/14/572321814.db2.gz CQRVUZFZOUAQCT-YAIYITFYSA-N 1 0 758.922 -1.714 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000257354877 572321824 /nfs/dbraw/zinc/32/18/24/572321824.db2.gz CRROPKNGCGVIOG-IAEDMQEOSA-N 1 0 756.862 -3.045 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000257354878 572321801 /nfs/dbraw/zinc/32/18/01/572321801.db2.gz CRROPKNGCGVIOG-IRCHXDIHSA-N 1 0 756.862 -3.045 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000257354879 572321819 /nfs/dbraw/zinc/32/18/19/572321819.db2.gz CRROPKNGCGVIOG-PROSLKADSA-N 1 0 756.862 -3.045 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000257354880 572321797 /nfs/dbraw/zinc/32/17/97/572321797.db2.gz CRROPKNGCGVIOG-SBMMCKKCSA-N 1 0 756.862 -3.045 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000257373294 1066209643 /nfs/dbraw/zinc/20/96/43/1066209643.db2.gz USSUMSBPLJWFSZ-DOIPELPJSA-N 1 0 572.667 -1.513 50 0 KAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000257373295 1066209621 /nfs/dbraw/zinc/20/96/21/1066209621.db2.gz USSUMSBPLJWFSZ-JSXRDJHFSA-N 1 0 572.667 -1.513 50 0 KAAARO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000820961701 1066211765 /nfs/dbraw/zinc/21/17/65/1066211765.db2.gz XXTPGJTXZZYLFQ-OBZTUIKSSA-N 1 0 578.671 -1.754 50 0 KAAARO CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000820961717 1066211631 /nfs/dbraw/zinc/21/16/31/1066211631.db2.gz XXTPGJTXZZYLFQ-QLIIJSOBSA-N 1 0 578.671 -1.754 50 0 KAAARO CC(C)C[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H]([NH3+])CN2C(=O)[C@@H](CO)NC1=O ZINC000952856134 1066214094 /nfs/dbraw/zinc/21/40/94/1066214094.db2.gz MPJRLVKYNUCLLR-RFPBDILFSA-N 1 0 530.626 -1.312 50 0 KAAARO CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)C3CC[NH+](C)CC3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856253 1066214118 /nfs/dbraw/zinc/21/41/18/1066214118.db2.gz UZUXERMRKSKUQZ-IRGGMKSGSA-N 1 0 655.797 -1.379 50 0 KAAARO [NH3+]CC(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C1 ZINC000952856267 1066213922 /nfs/dbraw/zinc/21/39/22/1066213922.db2.gz VJRPACXHBBTQDC-DMKHAHDWSA-N 1 0 603.680 -1.198 50 0 KAAARO C[C@H]([NH3+])C(=O)N1CCC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)COc3cccc(c3)C2)CC1 ZINC000952856650 1066213945 /nfs/dbraw/zinc/21/39/45/1066213945.db2.gz FFTOZGMQTUYILR-ZZTDLJEGSA-N 1 0 586.690 -1.334 50 0 KAAARO CC(C)[C@H]1NC(=O)CN(C(=O)CN2CCC[N@H+](C)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952857040 1066214631 /nfs/dbraw/zinc/21/46/31/1066214631.db2.gz HFEDWJWLTUQQEY-DWIHMJRXSA-N 1 0 658.801 -2.568 50 0 KAAARO CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H]([NH3+])CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952857883 1066215196 /nfs/dbraw/zinc/21/51/96/1066215196.db2.gz WPQIEMODTAZVPC-OGDRGZRDSA-N 1 0 655.797 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