smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000883623 551556127 /nfs/dbraw/zinc/55/61/27/551556127.db2.gz DGEMFDQXTDNGKJ-UHFFFAOYSA-N 0 0 513.580 0.836 40 0 KCABRN COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885929 551558139 /nfs/dbraw/zinc/55/81/39/551558139.db2.gz UVSKAKWZXCXTGW-SFHVURJKSA-N 0 0 515.615 0.965 40 0 KCABRN COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885930 551558152 /nfs/dbraw/zinc/55/81/52/551558152.db2.gz UVSKAKWZXCXTGW-GOSISDBHSA-N 0 0 515.615 0.965 40 0 KCABRN CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3c(n2C)n(C)c(=O)n(C)c3=O)CC1 ZINC000001382685 551660424 /nfs/dbraw/zinc/66/04/24/551660424.db2.gz RCDAEIMKIBDLEB-SFHVURJKSA-N 0 0 510.578 0.808 40 0 KCABRN CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3c(n2C)n(C)c(=O)n(C)c3=O)CC1 ZINC000001382687 551660404 /nfs/dbraw/zinc/66/04/04/551660404.db2.gz RCDAEIMKIBDLEB-GOSISDBHSA-N 0 0 510.578 0.808 40 0 KCABRN CNC(=O)[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2cccc(I)c2)[C@@H](O)[C@H]1O ZINC000001484688 551682949 /nfs/dbraw/zinc/68/29/49/551682949.db2.gz HUJXGQILHAUCCV-NPSOMJIGSA-N 0 0 510.292 0.408 40 0 KCABRN NS(=O)(=O)c1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000001703253 551690013 /nfs/dbraw/zinc/69/00/13/551690013.db2.gz OFBXRSKHZHYPJS-UHFFFAOYSA-N 0 0 502.574 0.841 40 0 KCABRN Nc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(N)cc2)S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000001709764 551690347 /nfs/dbraw/zinc/69/03/47/551690347.db2.gz YQTRLYZEBQMVNI-UHFFFAOYSA-N 0 0 568.703 0.381 40 0 KCABRN O=C1c2ccccc2C(=O)N1CCS(=O)(=O)CCS(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000001713424 551690370 /nfs/dbraw/zinc/69/03/70/551690370.db2.gz OIOURDOXKQKICY-UHFFFAOYSA-N 0 0 504.542 0.408 40 0 KCABRN COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)Nc3ccc(F)cc3F)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 ZINC000003838782 552419654 /nfs/dbraw/zinc/41/96/54/552419654.db2.gz XEGBNLPPENYPSC-PLACYPQZSA-N 0 0 504.490 0.728 40 0 biogenic,in-vitro KCABRN CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O ZINC000004091788 552435664 /nfs/dbraw/zinc/43/56/64/552435664.db2.gz WCPSVQMNXJGSLD-FKBYEOEOSA-N 0 0 571.631 0.024 40 0 KCABRN CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O ZINC000004091794 552435689 /nfs/dbraw/zinc/43/56/89/552435689.db2.gz WCPSVQMNXJGSLD-FDFHNCONSA-N 0 0 571.631 0.024 40 0 KCABRN C[C@@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000004096592 552436252 /nfs/dbraw/zinc/43/62/52/552436252.db2.gz KXNPVXPOPUZYGB-JOCBIADPSA-N 0 0 508.645 0.913 40 0 in-man KCABRN O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1COC(=O)[C@]1(O)C=CCCC1=O)c1ccccc1 ZINC000004098458 552436392 /nfs/dbraw/zinc/43/63/92/552436392.db2.gz RCKCYCDBDYUIGM-OBZVFWKUSA-N 0 0 528.510 0.423 40 0 biogenic,investigational KCABRN O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccccc1COC(=O)[C@@]1(O)C=CCCC1=O)c1ccccc1 ZINC000004098459 552436398 /nfs/dbraw/zinc/43/63/98/552436398.db2.gz RCKCYCDBDYUIGM-OJSSCUGGSA-N 0 0 528.510 0.423 40 0 biogenic,investigational KCABRN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O ZINC000004098934 552436682 /nfs/dbraw/zinc/43/66/82/552436682.db2.gz WEKCEGQSIIQPAQ-IRBNZIFYSA-N 0 0 580.583 0.681 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccnc1 ZINC000004147140 1066291294 /nfs/dbraw/zinc/29/12/94/1066291294.db2.gz XMHVNSHPUMCVAB-FGZHOGPDSA-N 0 0 502.531 0.739 40 0 biogenic,in-vitro KCABRN NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)NC1CCCCC1 ZINC000004147143 291678340 /nfs/dbraw/zinc/67/83/40/291678340.db2.gz HLUVJYBKQDVKCA-FGZHOGPDSA-N 0 0 507.595 0.858 40 0 biogenic,in-vitro KCABRN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)cc1 ZINC000004147788 291647778 /nfs/dbraw/zinc/64/77/78/291647778.db2.gz RZXXTLCIKIRCHX-CJRSTVEYSA-N 0 0 571.616 0.946 40 0 biogenic,in-vitro KCABRN CC(C)NC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(N)=O ZINC000004147932 552442895 /nfs/dbraw/zinc/44/28/95/552442895.db2.gz QCMZGYSSQLYYHY-PMACEKPBSA-N 0 0 502.597 0.087 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)N1CCOCC1 ZINC000004147980 552442970 /nfs/dbraw/zinc/44/29/70/552442970.db2.gz CZNJSUANNFMZMR-FGZHOGPDSA-N 0 0 545.618 0.109 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1S(=O)(=O)c1ccccc1 ZINC000004147986 552442898 /nfs/dbraw/zinc/44/28/98/552442898.db2.gz REQQHXSEBULCNU-DHIUTWEWSA-N 0 0 537.598 0.892 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)NC(C)C ZINC000004147991 552443152 /nfs/dbraw/zinc/44/31/52/552443152.db2.gz IWVWFSVJLYECNV-NHCUHLMSSA-N 0 0 517.608 0.775 40 0 biogenic,in-vitro KCABRN Cn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)c3ccco3)[C@H](C(=O)N[C@@H](Cc3cccs3)C(N)=O)C2)c1 ZINC000004151568 291677908 /nfs/dbraw/zinc/67/79/08/291677908.db2.gz WLWPHTKWISHGEU-XIRDDKMYSA-N 0 0 534.620 0.239 40 0 biogenic,in-vitro KCABRN Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)cs1 ZINC000004151572 1066291552 /nfs/dbraw/zinc/29/15/52/1066291552.db2.gz BEEFBOUYFWYXOC-ZVZYQTTQSA-N 0 0 565.703 0.411 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)n(C)n1 ZINC000004151579 552443204 /nfs/dbraw/zinc/44/32/04/552443204.db2.gz GWAFNJWACGIKKT-BWAGFHJFSA-N 0 0 595.686 0.108 40 0 biogenic,in-vitro KCABRN Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)cs1 ZINC000004151583 552443127 /nfs/dbraw/zinc/44/31/27/552443127.db2.gz RUFHCZSUXCWYSC-UXLLHSPISA-N 0 0 525.657 0.153 40 0 biogenic,in-vitro KCABRN Cn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)c3ccco3)[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1 ZINC000004151588 291677892 /nfs/dbraw/zinc/67/78/92/291677892.db2.gz WQANYLOVKAXTSD-OTWHNJEPSA-N 0 0 528.591 0.178 40 0 biogenic,in-vitro KCABRN Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cs1 ZINC000004151592 552443419 /nfs/dbraw/zinc/44/34/19/552443419.db2.gz OETIPIJALOPITK-NSHGMRRFSA-N 0 0 559.674 0.350 40 0 biogenic,in-vitro KCABRN COC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1cc(C)nn1C ZINC000004151662 1066291574 /nfs/dbraw/zinc/29/15/74/1066291574.db2.gz OBXDXMJFJLHPHE-JZXOWHBKSA-N 0 0 523.637 0.906 40 0 biogenic,in-vitro KCABRN COC(=O)[C@H](NC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(C)C ZINC000004151698 552443397 /nfs/dbraw/zinc/44/33/97/552443397.db2.gz SVUBZZNAVIRUKN-BUZFHVMYSA-N 0 0 507.462 0.636 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1S(C)(=O)=O ZINC000004200773 291660231 /nfs/dbraw/zinc/66/02/31/291660231.db2.gz BGNSLBQBHFNZQY-NHCUHLMSSA-N 0 0 513.576 0.549 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@H](NC(=O)C2=C[C@@H](NC(=O)c3ccccc3Br)[C@@H](O)[C@H](O)C2)C(N)=O)cc1 ZINC000004200828 552448740 /nfs/dbraw/zinc/44/87/40/552448740.db2.gz MRMQQEPHCUCNSC-PLACYPQZSA-N 0 0 532.391 0.821 40 0 biogenic,in-vitro KCABRN CSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O ZINC000004200847 291675090 /nfs/dbraw/zinc/67/50/90/291675090.db2.gz IRCHSPWCDMZXJL-XIRDDKMYSA-N 0 0 545.709 0.267 40 0 biogenic,in-vitro KCABRN NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cnccn1 ZINC000004200988 552448662 /nfs/dbraw/zinc/44/86/62/552448662.db2.gz PZJCQNCDRMERCB-VWPQPMDRSA-N 0 0 507.595 0.904 40 0 biogenic,in-vitro KCABRN CSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CSC)C(N)=O ZINC000004201008 291675115 /nfs/dbraw/zinc/67/51/15/291675115.db2.gz BJELAASWDNBULQ-ZWOKBUDYSA-N 0 0 574.676 0.648 40 0 biogenic,in-vitro KCABRN CSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CSC)C(N)=O ZINC000004201020 552448763 /nfs/dbraw/zinc/44/87/63/552448763.db2.gz URSNGPKGTZVVAJ-ZWOKBUDYSA-N 0 0 544.744 0.180 40 0 biogenic,in-vitro KCABRN COc1cccc(NC(=O)N[C@H]2CCN(C(=O)CSC)[C@@H]2C(=O)N[C@@H](CCCNC(=O)CSC)C(N)=O)c1 ZINC000004201040 291674574 /nfs/dbraw/zinc/67/45/74/291674574.db2.gz BXCQSWNFOSRFJZ-WFXMLNOXSA-N 0 0 568.722 0.379 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NC(=O)c3snnc3C)C[C@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)n(C)n1 ZINC000004221662 552450291 /nfs/dbraw/zinc/45/02/91/552450291.db2.gz RGPORBFQTJMLHQ-XIRDDKMYSA-N 0 0 544.663 0.566 40 0 biogenic,in-vitro KCABRN Cc1nc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)cs1 ZINC000004221674 552450386 /nfs/dbraw/zinc/45/03/86/552450386.db2.gz IYDCSGLSMZBISE-QOKNQOGYSA-N 0 0 527.632 0.919 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)n(C)n1 ZINC000004221698 291676711 /nfs/dbraw/zinc/67/67/11/291676711.db2.gz KGFSFGMCOSWOPK-ZEYPLWLESA-N 0 0 557.615 0.616 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](CC(C)C)C(N)=O)n(C)n1 ZINC000004221712 291676713 /nfs/dbraw/zinc/67/67/13/291676713.db2.gz RIJBIACQOIJBHB-BBWFWOEESA-N 0 0 524.669 0.758 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NC(=O)c3snnc3C)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1 ZINC000004221735 291676718 /nfs/dbraw/zinc/67/67/18/291676718.db2.gz DJOIEFBSSAIXPF-OTWHNJEPSA-N 0 0 538.634 0.504 40 0 biogenic,in-vitro KCABRN Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)C1 ZINC000004221736 552450472 /nfs/dbraw/zinc/45/04/72/552450472.db2.gz XEERGLWMMUKMAN-NSHGMRRFSA-N 0 0 523.619 0.801 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1 ZINC000004221740 552450503 /nfs/dbraw/zinc/45/05/03/552450503.db2.gz CEGAAEVTHWPQQC-ZCNNSNEGSA-N 0 0 558.686 0.955 40 0 biogenic,in-vitro KCABRN Cc1cc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1 ZINC000004221747 291676693 /nfs/dbraw/zinc/67/66/93/291676693.db2.gz SDGOMPGDVHUQKH-ZVDOUQERSA-N 0 0 518.578 0.135 40 0 biogenic,in-vitro KCABRN Cn1cccc1C(=O)N1CC[C@H](NC(=O)c2cnccn2)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000004221748 552450488 /nfs/dbraw/zinc/45/04/88/552450488.db2.gz ZPTOJPDEEZCRIZ-JQVVWYNYSA-N 0 0 503.563 0.431 40 0 biogenic,in-vitro KCABRN Cc1nc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cs1 ZINC000004221749 552450514 /nfs/dbraw/zinc/45/05/14/552450514.db2.gz PLXVTXQSQTUSTE-UEXGIBASSA-N 0 0 521.603 0.858 40 0 biogenic,in-vitro KCABRN COc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@@H](Cc2cccs2)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000004221783 552450494 /nfs/dbraw/zinc/45/04/94/552450494.db2.gz VSQYRNMUORBFHS-AJYBTWMASA-N 0 0 505.618 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508.645 0.913 40 0 in-vitro KCABRN 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)[O-] ZINC000014952083 553522408 /nfs/dbraw/zinc/52/24/08/553522408.db2.gz ZHUJMSMQIPIPTF-VCFYHUQZSA-N 0 0 569.659 0.226 40 0 in-vitro KCABRN 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)[O-] ZINC000014952088 553522437 /nfs/dbraw/zinc/52/24/37/553522437.db2.gz ZHUJMSMQIPIPTF-LDLZHSJESA-N 0 0 569.659 0.226 40 0 KCABRN O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCN(c2ccccn2)CC1 ZINC000015675295 553534025 /nfs/dbraw/zinc/53/40/25/553534025.db2.gz BRWXBARSRWRURG-GKJHBJHPSA-N 0 0 511.000 0.241 40 0 biogenic,in-vitro KCABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)NC(C)C)CCN1S(=O)(=O)c1ccccc1 ZINC000015709529 291660252 /nfs/dbraw/zinc/66/02/52/291660252.db2.gz OWVLDCVQRLNHEW-RTWAWAEBSA-N 0 0 517.608 0.775 40 0 biogenic,in-vitro KCABRN 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ZINC000077292792 553659709 /nfs/dbraw/zinc/65/97/09/553659709.db2.gz MHMCXDXGIWXFBN-KUNFAGBLSA-N 0 0 520.535 0.140 40 0 in-vitro KCABRN COc1ccc2c(c1)c(CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000077293064 553659911 /nfs/dbraw/zinc/65/99/11/553659911.db2.gz LGAJOMLFGCSBFF-OLXDQKQCSA-N 0 0 518.950 0.759 40 0 in-vitro KCABRN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1NC(C)=O ZINC000077302480 1066292112 /nfs/dbraw/zinc/29/21/12/1066292112.db2.gz GSHXJRKOGNLBGH-KQMFKLPZSA-N 0 0 653.634 0.445 40 0 KCABRN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1NC(C)=O ZINC000077302486 1066291911 /nfs/dbraw/zinc/29/19/11/1066291911.db2.gz GSHXJRKOGNLBGH-IMSMJMBRSA-N 0 0 653.634 0.445 40 0 KCABRN 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CCOC(=O)NC(=O)c1cn(CCCCCCCCCCC(=O)N2CCN(CCn3cc(C(=O)NC(=O)OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O ZINC000082178772 553674821 /nfs/dbraw/zinc/67/48/21/553674821.db2.gz MYBWNNKKVPOGQY-UHFFFAOYSA-N 0 0 732.792 0.515 40 0 KCABRN CCOC(=O)NC(=O)c1cn(CCCOC(=O)CCCCCCCCC(=O)OCCCn2cc(C(=O)NC(=O)OCC)c(=O)[nH]c2=O)c(=O)[nH]c1=O ZINC000082186931 553675468 /nfs/dbraw/zinc/67/54/68/553675468.db2.gz SEPIVMDQMBNFMD-UHFFFAOYSA-N 0 0 736.732 0.847 40 0 KCABRN C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O ZINC000085544616 553683517 /nfs/dbraw/zinc/68/35/17/553683517.db2.gz UMDXSUFDIAGURI-YTFXDNJKSA-N 0 0 704.825 0.778 40 0 biogenic,in-vitro KCABRN [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-] ZINC000085591240 553684813 /nfs/dbraw/zinc/68/48/13/553684813.db2.gz PKKIDZFGRQACGB-QORCZRPOSA-N 0 0 579.654 0.172 40 0 KCABRN 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/nfs/dbraw/zinc/28/26/53/1066282653.db2.gz KFFCKOBAHMGTMW-UTLHQFMTSA-N 0 0 534.558 0.966 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000253500877 562881876 /nfs/dbraw/zinc/88/18/76/562881876.db2.gz QLJNETOQFQXTLI-OHMKILOOSA-N 0 0 520.531 0.663 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000253500879 562881878 /nfs/dbraw/zinc/88/18/78/562881878.db2.gz QLJNETOQFQXTLI-QMYDDVIOSA-N 0 0 520.531 0.663 40 0 biogenic,in-vitro KCABRN COc1cc([C@@H]2OC[C@@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000253500881 562881875 /nfs/dbraw/zinc/88/18/75/562881875.db2.gz QLJNETOQFQXTLI-SFVPFGSTSA-N 0 0 520.531 0.663 40 0 biogenic,in-vitro KCABRN COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)ccc1O ZINC000253500882 562881870 /nfs/dbraw/zinc/88/18/70/562881870.db2.gz QLJNETOQFQXTLI-UFJPXDLYSA-N 0 0 520.531 0.663 40 0 biogenic,in-vitro KCABRN COc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253506723 562881911 /nfs/dbraw/zinc/88/19/11/562881911.db2.gz UXAFRQPVHYZDED-NPHKZOLGSA-N 0 0 547.557 0.042 40 0 KCABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000253529724 560038645 /nfs/dbraw/zinc/03/86/45/560038645.db2.gz NXVJTGLCCSFGAT-AUUAYLKRSA-N 0 0 576.551 0.233 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000253529725 291440010 /nfs/dbraw/zinc/44/00/10/291440010.db2.gz NXVJTGLCCSFGAT-BXZNTOKZSA-N 0 0 576.551 0.233 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000253529726 560038636 /nfs/dbraw/zinc/03/86/36/560038636.db2.gz NXVJTGLCCSFGAT-KPJHZURVSA-N 0 0 576.551 0.233 40 0 biogenic,in-vitro KCABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000253529727 560038633 /nfs/dbraw/zinc/03/86/33/560038633.db2.gz NXVJTGLCCSFGAT-PWDPIMCRSA-N 0 0 576.551 0.233 40 0 biogenic,in-vitro KCABRN COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000253529732 560038641 /nfs/dbraw/zinc/03/86/41/560038641.db2.gz PAIASCMUTMHGHU-IOVLPNJOSA-N 0 0 576.551 0.097 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000253529733 560038648 /nfs/dbraw/zinc/03/86/48/560038648.db2.gz PAIASCMUTMHGHU-NZQUZAGMSA-N 0 0 576.551 0.097 40 0 biogenic,in-vitro KCABRN COc1cc([C@@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000253529734 560038608 /nfs/dbraw/zinc/03/86/08/560038608.db2.gz PAIASCMUTMHGHU-SDEQNVLDSA-N 0 0 576.551 0.097 40 0 biogenic,in-vitro KCABRN COc1cc([C@H]2c3cc4c(c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000253529735 560038650 /nfs/dbraw/zinc/03/86/50/560038650.db2.gz PAIASCMUTMHGHU-ZCBVLCTASA-N 0 0 576.551 0.097 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253532488 1066283045 /nfs/dbraw/zinc/28/30/45/1066283045.db2.gz AEMJDNJKSCBKRL-BLNDDZBTSA-N 0 0 534.558 0.466 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253532489 1066283056 /nfs/dbraw/zinc/28/30/56/1066283056.db2.gz AEMJDNJKSCBKRL-KPMCJPGASA-N 0 0 534.558 0.466 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@@H]2C(=O)OC[C@@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253532490 1066283102 /nfs/dbraw/zinc/28/31/02/1066283102.db2.gz AEMJDNJKSCBKRL-NNIYBEHZSA-N 0 0 534.558 0.466 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@H]2C(=O)OC[C@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253532491 1066283005 /nfs/dbraw/zinc/28/30/05/1066283005.db2.gz AEMJDNJKSCBKRL-XSDMKOPLSA-N 0 0 534.558 0.466 40 0 biogenic,in-vitro KCABRN COc1ccc(C[C@@H]2COC(=O)[C@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253613407 572301257 /nfs/dbraw/zinc/30/12/57/572301257.db2.gz XOJVHLIYNSOZOO-KPMCJPGASA-N 0 0 534.558 0.466 40 0 KCABRN COc1ccc(C[C@H]2COC(=O)[C@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253613408 572301249 /nfs/dbraw/zinc/30/12/49/572301249.db2.gz XOJVHLIYNSOZOO-NNIYBEHZSA-N 0 0 534.558 0.466 40 0 KCABRN COc1ccc(C[C@@H]2COC(=O)[C@@H]2Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253613409 572301258 /nfs/dbraw/zinc/30/12/58/572301258.db2.gz XOJVHLIYNSOZOO-XSDMKOPLSA-N 0 0 534.558 0.466 40 0 KCABRN COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(OC)c2)cc1OC ZINC000253993316 572302027 /nfs/dbraw/zinc/30/20/27/572302027.db2.gz XOJVHLIYNSOZOO-KUEQXAHZSA-N 0 0 534.558 0.466 40 0 KCABRN CO[C@@H]1CC(=O)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@H]3C[C@H](OC)[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](OC)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 ZINC000255205784 572303882 /nfs/dbraw/zinc/30/38/82/572303882.db2.gz DIJQVVFCZUGNFK-IELQLYKTSA-N 0 0 752.848 0.809 40 0 biogenic,in-vitro KCABRN COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C ZINC000255973402 572304442 /nfs/dbraw/zinc/30/44/42/572304442.db2.gz GBJVAVGBSGRRKN-HJJDGDTKSA-N 0 0 668.672 0.010 40 0 KCABRN COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CC(=O)OC)C(=O)CF)C(C)C ZINC000255973403 572304417 /nfs/dbraw/zinc/30/44/17/572304417.db2.gz GBJVAVGBSGRRKN-KKPNIWNPSA-N 0 0 668.672 0.010 40 0 KCABRN CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000255991868 572304671 /nfs/dbraw/zinc/30/46/71/572304671.db2.gz OERILMBTPCSYNG-AFXVXQJMSA-N 0 0 565.737 0.811 40 0 KCABRN CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000255991869 572304689 /nfs/dbraw/zinc/30/46/89/572304689.db2.gz OERILMBTPCSYNG-MYDTUXCISA-N 0 0 565.737 0.811 40 0 KCABRN CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000255991870 572304723 /nfs/dbraw/zinc/30/47/23/572304723.db2.gz OERILMBTPCSYNG-WBADGQHESA-N 0 0 565.737 0.811 40 0 KCABRN CCOc1cc(/C=c2\sc3ncnn3c2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000256055845 572305392 /nfs/dbraw/zinc/30/53/92/572305392.db2.gz WHGPQLRAGPFXNG-ZDLGFXPLSA-N 0 0 501.546 0.762 40 0 KCABRN Cc1ccc2[nH]c(COCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c3c(=O)n(C)c(=O)n5C)CO4)nc2c1 ZINC000257199917 572306315 /nfs/dbraw/zinc/30/63/15/572306315.db2.gz ABGNSTIKCWAMLO-NFQMXDRXSA-N 0 0 565.631 0.909 40 0 KCABRN CCn1c(CCCC(=O)N2C[C@H](O)C[C@](C)(O)[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)C2)nc2ccccc21 ZINC000257202000 572306519 /nfs/dbraw/zinc/30/65/19/572306519.db2.gz AKAGRFVPXWBECQ-LQKRRCOGSA-N 0 0 537.621 0.712 40 0 KCABRN CCCc1nc2ccccc2n1CC(=O)N1C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C[C@H](O)C1 ZINC000257203376 572306699 /nfs/dbraw/zinc/30/66/99/572306699.db2.gz APSSYWQHWJYUIE-KGVVXCLESA-N 0 0 523.594 0.321 40 0 KCABRN CCn1c(CCC(=O)N2C[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)[C@](C)(O)C[C@H](O)C2)nc2ccccc21 ZINC000257206132 572306793 /nfs/dbraw/zinc/30/67/93/572306793.db2.gz BCADDUZCDVEBNE-KGVVXCLESA-N 0 0 523.594 0.321 40 0 KCABRN CCn1c(CCC(=O)N2C[C@H](O)C[C@](C)(O)[C@@H](n3cnc4c3c(=O)n(C)c(=O)n4C)C2)nc2ccccc21 ZINC000257206133 572306819 /nfs/dbraw/zinc/30/68/19/572306819.db2.gz BCADDUZCDVEBNE-RUHBRDOYSA-N 0 0 523.594 0.321 40 0 KCABRN Cc1nc2cc(C)c(C)cc2n1CC(=O)N1C[C@H](O)C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1 ZINC000257208103 572306958 /nfs/dbraw/zinc/30/69/58/572306958.db2.gz BKUCRYKNSVOYFV-AGTLBBOYSA-N 0 0 523.594 0.294 40 0 KCABRN COCc1nc2ccccc2n1CC(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 ZINC000257208272 572307051 /nfs/dbraw/zinc/30/70/51/572307051.db2.gz BLKSPATWSBXEGK-DCFHFQCYSA-N 0 0 565.631 0.704 40 0 KCABRN C[C@@]1(O)CC2(CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)OC[C@H]1n1ccc(N)nc1=O ZINC000257208352 572307150 /nfs/dbraw/zinc/30/71/50/572307150.db2.gz BLVABFPPEGZAQO-UZUQRXQVSA-N 0 0 516.599 0.544 40 0 KCABRN Cn1c2ccc(CCC(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cnc5c3nc(N)nc5N)CO4)cc2n(C)c1=O ZINC000257209699 572307243 /nfs/dbraw/zinc/30/72/43/572307243.db2.gz BROGJNLHWWTVDK-NIYFSFCBSA-N 0 0 549.636 0.888 40 0 KCABRN CCCc1nc2ccccc2n1CC(=O)N1C[C@H](O)C[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)[C@](C)(O)C1 ZINC000257210499 572307264 /nfs/dbraw/zinc/30/72/64/572307264.db2.gz 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