smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003938642 552423083 /nfs/dbraw/zinc/42/30/83/552423083.db2.gz PSWFFKRAVBDQEG-YGQNSOCVSA-N 0 1 679.776 -2.191 50 0 world KAAAMN 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(C)C3)[C@H](C)[C@H]12 ZINC000003993831 552425267 /nfs/dbraw/zinc/42/52/67/552425267.db2.gz KEDAXBWZURNCHS-GPODMPQUSA-N 0 1 537.643 -1.854 50 0 in-man KAAAMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000026485315 553818504 /nfs/dbraw/zinc/81/85/04/553818504.db2.gz HAGOWCONESKMDW-FRSCJGFNSA-N 0 1 748.883 -2.712 50 0 in-vitro KAAAMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000028893234 553844049 /nfs/dbraw/zinc/84/40/49/553844049.db2.gz HBDDEVHKKBWEQT-FKBYEOEOSA-N 0 1 572.688 -1.055 50 0 in-vivo KAAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000053255736 554330280 /nfs/dbraw/zinc/33/02/80/554330280.db2.gz GDPHPXYFLPDZGH-OZDPOCAXSA-N 0 1 725.848 -1.026 50 0 KAAAMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000067810124 554533840 /nfs/dbraw/zinc/53/38/40/554533840.db2.gz MWOGMBZGFFZBMK-LJZWMIMPSA-N 0 1 594.670 -2.781 50 0 KAAAMN CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000070664627 553594632 /nfs/dbraw/zinc/59/46/32/553594632.db2.gz OHFPODKNNYZZIR-NASSWSRMSA-N 0 1 575.667 -1.994 50 0 biogenic KAAAMN CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000070664629 553594734 /nfs/dbraw/zinc/59/47/34/553594734.db2.gz OHFPODKNNYZZIR-LLUDDFSJSA-N 0 1 575.667 -1.994 50 0 biogenic KAAAMN C[S@@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000070665095 553595530 /nfs/dbraw/zinc/59/55/30/553595530.db2.gz PPPIQFCACVAEFF-IWEVGWBTSA-N 0 1 549.625 -1.017 50 0 biogenic KAAAMN O=C([O-])[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2[C@H](O)CC[C@@]5(O)[C@@H](C3)[N@H+](CC3CC3)CC[C@]425)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077311528 553662707 /nfs/dbraw/zinc/66/27/07/553662707.db2.gz MZOUDXNTQKTCTC-TXYMGXTCSA-N 0 1 519.547 -1.117 50 0 in-vitro KAAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079209851 553669924 /nfs/dbraw/zinc/66/99/24/553669924.db2.gz GDPHPXYFLPDZGH-QUYLDEAFSA-N 0 1 725.848 -1.026 50 0 biogenic KAAAMN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079209852 553669892 /nfs/dbraw/zinc/66/98/92/553669892.db2.gz GDPHPXYFLPDZGH-NNVCNDCRSA-N 0 1 725.848 -1.026 50 0 biogenic KAAAMN C[C@@H](NC(=O)[C@@H](N)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 553703627 /nfs/dbraw/zinc/70/36/27/553703627.db2.gz FHZPGIUBXYVUOY-VWGYHWLBSA-N 0 1 802.886 -2.003 50 0 in-vivo KAAAMN [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000101149671 554656987 /nfs/dbraw/zinc/65/69/87/554656987.db2.gz FMJXVANOHHICFP-LEAZDLGRSA-N 0 1 557.564 -1.600 50 0 KAAAMN C[S@@](=O)CC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000102805025 555073036 /nfs/dbraw/zinc/07/30/36/555073036.db2.gz PPPIQFCACVAEFF-FLOQGSPWSA-N 0 1 549.625 -1.017 50 0 biogenic KAAAMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000104829563 571386797 /nfs/dbraw/zinc/38/67/97/571386797.db2.gz USSUMSBPLJWFSZ-XSDIEEQYSA-N 0 1 572.667 -1.513 50 0 KAAAMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)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 571443351 /nfs/dbraw/zinc/44/33/51/571443351.db2.gz OFGVZFQUFJYSGS-CPDXTSBQSA-N 0 1 615.773 -1.678 50 0 KAAAMN NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000150653967 571526340 /nfs/dbraw/zinc/52/63/40/571526340.db2.gz HMNOUINQUDZPAL-HILJTLORSA-N 0 1 660.645 -5.437 50 0 in-vitro KAAAMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000164247117 1066210668 /nfs/dbraw/zinc/21/06/68/1066210668.db2.gz XXTPGJTXZZYLFQ-LDTOTXGLSA-N 0 1 578.671 -1.963 50 0 KAAAMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000164247217 1066210647 /nfs/dbraw/zinc/21/06/47/1066210647.db2.gz XXTPGJTXZZYLFQ-KNTRFNDTSA-N 0 1 578.671 -1.963 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000215885237 571586762 /nfs/dbraw/zinc/58/67/62/571586762.db2.gz USSUMSBPLJWFSZ-UWHLTILDSA-N 0 1 572.667 -1.513 50 0 KAAAMN C[S@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000229743075 572159381 /nfs/dbraw/zinc/15/93/81/572159381.db2.gz PPPIQFCACVAEFF-SDUHOXPMSA-N 0 1 549.625 -1.017 50 0 KAAAMN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000230056720 572181778 /nfs/dbraw/zinc/18/17/78/572181778.db2.gz GDPHPXYFLPDZGH-IHQSEMGTSA-N 0 1 725.848 -1.026 50 0 KAAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000252515039 572262100 /nfs/dbraw/zinc/26/21/00/572262100.db2.gz GDPHPXYFLPDZGH-PGRAKXCXSA-N 0 1 725.848 -1.026 50 0 KAAAMN C[S@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000252694760 572281764 /nfs/dbraw/zinc/28/17/64/572281764.db2.gz PPPIQFCACVAEFF-FEXOSARKSA-N 0 1 549.625 -1.017 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)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 572321825 /nfs/dbraw/zinc/32/18/25/572321825.db2.gz CRROPKNGCGVIOG-IAEDMQEOSA-N 0 1 756.862 -3.045 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)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 572321802 /nfs/dbraw/zinc/32/18/02/572321802.db2.gz CRROPKNGCGVIOG-IRCHXDIHSA-N 0 1 756.862 -3.045 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)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 572321820 /nfs/dbraw/zinc/32/18/20/572321820.db2.gz CRROPKNGCGVIOG-PROSLKADSA-N 0 1 756.862 -3.045 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)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 572321798 /nfs/dbraw/zinc/32/17/98/572321798.db2.gz CRROPKNGCGVIOG-SBMMCKKCSA-N 0 1 756.862 -3.045 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000257373294 1066209649 /nfs/dbraw/zinc/20/96/49/1066209649.db2.gz USSUMSBPLJWFSZ-DOIPELPJSA-N 0 1 572.667 -1.513 50 0 KAAAMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000257373295 1066209634 /nfs/dbraw/zinc/20/96/34/1066209634.db2.gz USSUMSBPLJWFSZ-JSXRDJHFSA-N 0 1 572.667 -1.513 50 0 KAAAMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000820961701 1066211770 /nfs/dbraw/zinc/21/17/70/1066211770.db2.gz XXTPGJTXZZYLFQ-OBZTUIKSSA-N 0 1 578.671 -1.754 50 0 KAAAMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000820961717 1066211649 /nfs/dbraw/zinc/21/16/49/1066211649.db2.gz XXTPGJTXZZYLFQ-QLIIJSOBSA-N 0 1 578.671 -1.754 50 0 KAAAMN CC(C)[C@H]1NC(=O)CN(C(=O)c2cnc[nH]2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952856084 1066213446 /nfs/dbraw/zinc/21/34/46/1066213446.db2.gz IMEJBOYVLHJHGL-QYAKYFNYSA-N 0 1 598.661 -2.168 50 0 KAAAMN NCC(=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 1066213932 /nfs/dbraw/zinc/21/39/32/1066213932.db2.gz VJRPACXHBBTQDC-DMKHAHDWSA-N 0 1 603.680 -1.198 50 0 KAAAMN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)c3cnn[nH]3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856853 1066214592 /nfs/dbraw/zinc/21/45/92/1066214592.db2.gz HPCIJWAIAHWWCF-FOTAHMFVSA-N 0 1 750.858 -1.569 50 0 KAAAMN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3cnn[nH]3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952856859 1066214559 /nfs/dbraw/zinc/21/45/59/1066214559.db2.gz HPCIJWAIAHWWCF-SIWMIJKGSA-N 0 1 750.858 -1.569 50 0 KAAAMN Cc1n[nH]c(CCC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCCc4ccc(cc4)OCC(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)n1 ZINC000952862935 1066216067 /nfs/dbraw/zinc/21/60/67/1066216067.db2.gz SNSFCACHQBOHQC-CFVMUSSCSA-N 0 1 745.838 -1.019 50 0 KAAAMN CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn[nH]3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864323 1066216487 /nfs/dbraw/zinc/21/64/87/1066216487.db2.gz OPERCZMMOKFAFH-LUEXDFBHSA-N 0 1 611.660 -2.679 50 0 KAAAMN