smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CCN(C)C(N)=[NH2+])[C@H]([NH3+])C(=O)N[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)[O-] ZINC000013372527 560215183 /nfs/dbraw/zinc/21/51/83/560215183.db2.gz QHXNKYPHTJBRJV-MYALOSSISA-N 1 0 436.473 -1.973 1 0 in-vitro IAAFRO C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NC[P@@](=O)([O-])OCCC[NH2+]CCCC[NH3+] ZINC000013536416 562992454 /nfs/dbraw/zinc/99/24/54/562992454.db2.gz YVYPPQFPNSNQLR-STQMWFEESA-N 1 0 439.450 -1.323 1 0 IAAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(N)=O ZINC000013540928 562992705 /nfs/dbraw/zinc/99/27/05/562992705.db2.gz HVLFXNHKZMVSAK-JYJNAYRXSA-N 1 0 449.512 -2.556 1 0 IAAFRO NC(=O)c1ccc[n+](CC[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1 ZINC000013585255 562995036 /nfs/dbraw/zinc/99/50/36/562995036.db2.gz QUILMVVCZFJPCG-KKUMJFAQSA-O 1 0 431.473 -2.297 1 0 IAAFRO NC(=O)c1ccc[n+](CCC[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1 ZINC000013585260 562995116 /nfs/dbraw/zinc/99/51/16/562995116.db2.gz LHYYFEMGRONARO-JYJNAYRXSA-O 1 0 445.500 -1.907 1 0 IAAFRO NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CNC(=O)C[NH3+])c(Cl)c1Cl ZINC000013800644 563007702 /nfs/dbraw/zinc/00/77/02/563007702.db2.gz NFGGAIZJSZLPOX-UHFFFAOYSA-N 1 0 434.283 -1.698 1 0 IAAFRO CCN(C(=O)CNC(=O)C[NH3+])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000013800680 563007695 /nfs/dbraw/zinc/00/76/95/563007695.db2.gz FIILXIFYOLLKPV-WPRPVWTQSA-N 1 0 438.553 -1.074 1 0 IAAFRO CCCCOC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O ZINC000027844358 563047222 /nfs/dbraw/zinc/04/72/22/563047222.db2.gz MTLWINFICPUJFQ-DQTLNXAHSA-N 1 0 440.493 -1.040 1 0 IAAFRO Cn1cc(NC=O)nc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCC[NH+](C)C)n1 ZINC000027891958 563048084 /nfs/dbraw/zinc/04/80/84/563048084.db2.gz HEFOUKOLMQTMMR-UHFFFAOYSA-N 1 0 433.473 -1.228 1 0 IAAFRO [NH3+]CCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C=CBr)c(=O)[nH]c1=O ZINC000028874028 563067566 /nfs/dbraw/zinc/06/75/66/563067566.db2.gz IQCSJPCYLWAYFM-ADZGCGJQSA-N 1 0 434.243 -1.197 1 0 IAAFRO CCC[C@H]1C(=O)N(CS(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C ZINC000029132980 563075819 /nfs/dbraw/zinc/07/58/19/563075819.db2.gz JRCRVPTVKRIFMH-RYUDHWBXSA-N 1 0 428.533 -1.279 1 0 IAAFRO CCC[C@@H]1C(=O)N(CS(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C ZINC000029132982 563075824 /nfs/dbraw/zinc/07/58/24/563075824.db2.gz JRCRVPTVKRIFMH-NWDGAFQWSA-N 1 0 428.533 -1.279 1 0 IAAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2C[C@H](C[NH2+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000029133313 563075938 /nfs/dbraw/zinc/07/59/38/563075938.db2.gz RLABYQGJZRFBJA-YTWAJWBKSA-N 1 0 440.461 -4.330 1 0 in-vivo IAAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C[NH2+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000029133320 563075952 /nfs/dbraw/zinc/07/59/52/563075952.db2.gz RLABYQGJZRFBJA-RCWTZXSCSA-N 1 0 440.461 -4.330 1 0 in-vivo IAAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](C[NH2+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000029133473 563075968 /nfs/dbraw/zinc/07/59/68/563075968.db2.gz RLABYQGJZRFBJA-NAKRPEOUSA-N 1 0 440.461 -4.330 1 0 in-vivo IAAFRO CCN(C(=O)CNC(=O)C[NH3+])[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034475 563098719 /nfs/dbraw/zinc/09/87/19/563098719.db2.gz FIILXIFYOLLKPV-WCBMZHEXSA-N 1 0 438.553 -1.074 1 0 IAAFRO CCN(C(=O)CNC(=O)C[NH3+])[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034476 563098739 /nfs/dbraw/zinc/09/87/39/563098739.db2.gz FIILXIFYOLLKPV-PSASIEDQSA-N 1 0 438.553 -1.074 1 0 IAAFRO CCN(C(=O)CNC(=O)C[NH3+])[C@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 ZINC000039034477 563098669 /nfs/dbraw/zinc/09/86/69/563098669.db2.gz FIILXIFYOLLKPV-SCZZXKLOSA-N 1 0 438.553 -1.074 1 0 IAAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CC(=O)N(CC[NH3+])C(=O)N1 ZINC000040684910 563105885 /nfs/dbraw/zinc/10/58/85/563105885.db2.gz WGUMAXGGRADHDJ-AVGNSLFASA-N 1 0 434.457 -2.818 1 0 IAAFRO C[NH2+]CC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O ZINC000040865133 563108650 /nfs/dbraw/zinc/10/86/50/563108650.db2.gz AMNAZJFEONUVTD-KEWDHRJRSA-N 1 0 443.417 -5.889 1 0 IAAFRO C[C@H](NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000040873677 563109186 /nfs/dbraw/zinc/10/91/86/563109186.db2.gz QKIWFUIYURCYKQ-RCBQFDQVSA-N 1 0 437.497 -1.419 1 0 IAAFRO C[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O ZINC000040897885 563110688 /nfs/dbraw/zinc/11/06/88/563110688.db2.gz JBFXCVMIVLFHDN-BJDJZHNGSA-N 1 0 441.489 -3.948 1 0 IAAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCCC(=O)NCC[NH3+])[C@@H](O)[C@H]1O ZINC000040954313 563114469 /nfs/dbraw/zinc/11/44/69/563114469.db2.gz FGZKEQDXWUHLMD-MOROJQBDSA-N 1 0 436.473 -2.221 1 0 IAAFRO [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999528 563135178 /nfs/dbraw/zinc/13/51/78/563135178.db2.gz PWDIELLDTHBLLN-MVGUPFISSA-N 1 0 445.432 -1.971 1 0 IAAFRO [NH3+][C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999530 563135169 /nfs/dbraw/zinc/13/51/69/563135169.db2.gz PWDIELLDTHBLLN-HKYLLPEISA-N 1 0 445.432 -1.971 1 0 IAAFRO [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999532 563135194 /nfs/dbraw/zinc/13/51/94/563135194.db2.gz PWDIELLDTHBLLN-OKUKHQHISA-N 1 0 445.432 -1.971 1 0 IAAFRO [NH3+][C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048999534 563135183 /nfs/dbraw/zinc/13/51/83/563135183.db2.gz PWDIELLDTHBLLN-JFPKKSTOSA-N 1 0 445.432 -1.971 1 0 IAAFRO C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000049067384 563137338 /nfs/dbraw/zinc/13/73/38/563137338.db2.gz VWJRTXCSTCTGRU-XUXIUFHCSA-N 1 0 442.517 -2.227 1 0 IAAFRO C[C@@H](O)CNC(=O)C[C@H]1O[C@@H](C[NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@H]2OC(C)(C)O[C@@H]12 ZINC000049113327 563138549 /nfs/dbraw/zinc/13/85/49/563138549.db2.gz SCLPTFQUBHESQW-BEKRQIFDSA-N 1 0 445.517 -1.533 1 0 IAAFRO CC(=O)[C@]1(OCCCCCCNC(=O)[C@@H]([NH3+])CCC(N)=O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000049802980 563139999 /nfs/dbraw/zinc/13/99/99/563139999.db2.gz ILGMDMCHSBYRCS-BSZSWDSKSA-N 1 0 449.501 -2.969 1 0 IAAFRO NC(=[NH2+])NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Cn3ccc(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000049918239 563140751 /nfs/dbraw/zinc/14/07/51/563140751.db2.gz QFAVQNSGVNOYJA-IPCBSVLMSA-N 1 0 431.402 -5.028 1 0 IAAFRO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCOC[NH3+])C(=O)NCC(=O)[O-] ZINC000066075772 563157519 /nfs/dbraw/zinc/15/75/19/563157519.db2.gz RFZBRXGQXZMJIP-KKUMJFAQSA-N 1 0 431.534 -1.101 1 0 IAAFRO CC[N@@H+]1C[C@@]2(O)[C@H]3C[C@H]4[C@@H]1[C@@]3([C@H]1C[C@H]3[C@H](OC)[C@]1(O)[C@]4(O)C[C@H]3OC)[C@@H](O)C[C@H]2O ZINC000070455598 291301356 /nfs/dbraw/zinc/30/13/56/291301356.db2.gz ZXJSAXUDNWYOEW-BBDYSGNBSA-N 1 0 425.522 -1.285 1 0 biogenic,in-vitro IAAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072177031 563165872 /nfs/dbraw/zinc/16/58/72/563165872.db2.gz DNNZOASBXRUJOV-CABCVRRESA-N 1 0 448.528 -1.190 1 0 IAAFRO C[C@H]([NH3+])C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000084670496 563175236 /nfs/dbraw/zinc/17/52/36/563175236.db2.gz VGYQUVBHAPWBTF-GBZCNXDESA-N 1 0 448.476 -2.316 1 0 IAAFRO C[C@H]([NH3+])C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000084670497 563175254 /nfs/dbraw/zinc/17/52/54/563175254.db2.gz VGYQUVBHAPWBTF-OGVWHCEKSA-N 1 0 448.476 -2.316 1 0 IAAFRO CC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000085589251 571784682 /nfs/dbraw/zinc/78/46/82/571784682.db2.gz VSLCIGXQLCYQTD-NPJQDHAYSA-N 1 0 445.561 -1.326 1 0 endogenous,in-man IAAFRO CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(F)cc2)=C[C@@H]1NC(N)=[NH2+] ZINC000095596212 563191443 /nfs/dbraw/zinc/19/14/43/563191443.db2.gz YTPXTTIIJKRFSC-IHWGESPNSA-N 1 0 439.444 -2.205 1 0 IAAFRO CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2cccc(F)c2)=C[C@@H]1NC(N)=[NH2+] ZINC000095597642 563191964 /nfs/dbraw/zinc/19/19/64/563191964.db2.gz YVIROCRVUFKXRB-IHWGESPNSA-N 1 0 439.444 -2.205 1 0 IAAFRO CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)NCc2ccc(C)cc2)=C[C@@H]1NC(N)=[NH2+] ZINC000095598024 563191963 /nfs/dbraw/zinc/19/19/63/563191963.db2.gz ASXATILCGXATDK-QBBQCFRVSA-N 1 0 435.481 -2.036 1 0 IAAFRO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CC(=O)N(CC[NH3+])C(=O)N1 ZINC000095680279 563194363 /nfs/dbraw/zinc/19/43/63/563194363.db2.gz WGUMAXGGRADHDJ-AGIUHOORSA-N 1 0 434.457 -2.818 1 0 IAAFRO CC[N@@H+]1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000095918864 291301346 /nfs/dbraw/zinc/30/13/46/291301346.db2.gz PNKADVXQUJDNSJ-WBBRWVNZSA-N 1 0 439.549 -1.037 1 0 biogenic,in-vitro IAAFRO NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccncc2)cc1 ZINC000096168444 563195319 /nfs/dbraw/zinc/19/53/19/563195319.db2.gz IBTFWKISFQNFGQ-MRXNPFEDSA-N 1 0 448.505 -1.421 1 0 IAAFRO Nc1ccn([C@@H]2O[C@H](CNC(=O)[C@@H]([NH3+])CSCc3ccccc3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000061922316 563149415 /nfs/dbraw/zinc/14/94/15/563149415.db2.gz HLFGDBFIQGZGPP-IQNGCQKYSA-N 1 0 435.506 -1.178 3 0 IAAFRO NC(=O)c1ncn([C@@H]2O[C@H](C[NH2+]Cc3cnc(N4CCOCC4)s3)[C@@H](O)[C@H]2O)n1 ZINC000061931287 563150717 /nfs/dbraw/zinc/15/07/17/563150717.db2.gz UTGSQHKVMICXPK-RTWAVKEYSA-N 1 0 425.471 -1.921 3 0 IAAFRO NC(=O)c1ncn([C@@H]2O[C@H](CNC(=O)[C@H]([NH3+])CSCc3ccccc3)[C@@H](O)[C@H]2O)n1 ZINC000061935898 563150884 /nfs/dbraw/zinc/15/08/84/563150884.db2.gz KWXJFANFRRGGDQ-KMYWOXPZSA-N 1 0 436.494 -1.627 3 0 IAAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]([NH3+])COCc2ccccc2)[C@@H](O)[C@H]1O ZINC000061945082 563151107 /nfs/dbraw/zinc/15/11/07/563151107.db2.gz XJRRTGLFZPFRQT-WUMBASEESA-N 1 0 443.464 -1.312 3 0 IAAFRO