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([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2cccc(Cl)c2Cl)[N-]C(=O)C1=O ZINC000003582076 561681946 /nfs/dbraw/zinc/68/19/46/561681946.db2.gz HCRYVIBTYLFLEV-UHFFFAOYSA-N -3 1 505.317 2.719 1 0 KFAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(Cl)cc2[nH]1 ZINC000003587639 561681841 /nfs/dbraw/zinc/68/18/41/561681841.db2.gz MEFRLZQRBAUTEB-AWEZNQCLSA-N -2 1 527.808 2.604 1 0 KFAFML Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(Cl)cc2[nH]1 ZINC000003587639 561681839 /nfs/dbraw/zinc/68/18/39/561681839.db2.gz MEFRLZQRBAUTEB-AWEZNQCLSA-N -2 1 527.808 2.604 1 0 KFAFML Cn1c2cc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(Cl)ccc2[nH]1 ZINC000003587639 561681837 /nfs/dbraw/zinc/68/18/37/561681837.db2.gz MEFRLZQRBAUTEB-AWEZNQCLSA-N -2 1 527.808 2.604 1 0 KFAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(Cl)cc2[nH]1 ZINC000003587648 561681976 /nfs/dbraw/zinc/68/19/76/561681976.db2.gz MEFRLZQRBAUTEB-CQSZACIVSA-N -2 1 527.808 2.604 1 0 KFAFML Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2ccc(Cl)cc2[nH]1 ZINC000003587648 561681975 /nfs/dbraw/zinc/68/19/75/561681975.db2.gz MEFRLZQRBAUTEB-CQSZACIVSA-N -2 1 527.808 2.604 1 0 KFAFML Cn1c2cc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(Cl)ccc2[nH]1 ZINC000003587648 561681973 /nfs/dbraw/zinc/68/19/73/561681973.db2.gz MEFRLZQRBAUTEB-CQSZACIVSA-N -2 1 527.808 2.604 1 0 KFAFML CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860276 561734460 /nfs/dbraw/zinc/73/44/60/561734460.db2.gz NTTQHPYEMYJKMD-SFHVURJKSA-N -2 1 513.491 2.910 1 0 KFAFML CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860277 561734410 /nfs/dbraw/zinc/73/44/10/561734410.db2.gz NTTQHPYEMYJKMD-GOSISDBHSA-N -2 1 513.491 2.910 1 0 KFAFML CC(C)CCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860278 561734511 /nfs/dbraw/zinc/73/45/11/561734511.db2.gz RDNPNVCQGXONSL-IBGZPJMESA-N -2 1 513.491 2.910 1 0 KFAFML CC(C)CCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860279 561734508 /nfs/dbraw/zinc/73/45/08/561734508.db2.gz RDNPNVCQGXONSL-LJQANCHMSA-N -2 1 513.491 2.910 1 0 KFAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[P@](=O)([O-])C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000014976320 561752296 /nfs/dbraw/zinc/75/22/96/561752296.db2.gz OPZQQVHHLPJGAP-YGOYIFOWSA-N -2 1 559.560 2.814 1 0 KFAFML O=[P@]([O-])(C[NH+]1CCN(C[P@@](=O)([O-])c2ccccc2)CCN(C[P@@](=O)([O-])c2ccccc2)CC1)c1ccccc1 ZINC000019372345 561758588 /nfs/dbraw/zinc/75/85/88/561758588.db2.gz FLBGYWDTUFNIQU-UHFFFAOYSA-N -2 1 591.522 2.566 1 0 KFAFML O=[P@]([O-])(CN1CCN(C[P@@](=O)([O-])c2ccccc2)CC[N@@H+](C[P@@](=O)([O-])c2ccccc2)CC1)c1ccccc1 ZINC000019372345 561758587 /nfs/dbraw/zinc/75/85/87/561758587.db2.gz FLBGYWDTUFNIQU-UHFFFAOYSA-N -2 1 591.522 2.566 1 0 KFAFML CCCOc1ccc(S(=O)(=O)N2CCN(C[P@](=O)([O-])OCC)CC2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[n-]1 ZINC000026181093 561771751 /nfs/dbraw/zinc/77/17/51/561771751.db2.gz BJXXGUDGNBDJPA-UHFFFAOYSA-N -2 1 596.647 2.551 1 0 KFAFML O=C([O-])CCCCOc1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026575627 561799419 /nfs/dbraw/zinc/79/94/19/561799419.db2.gz QVIPDSYCCPJOOX-IDUDEYGOSA-N -2 1 531.590 2.668 1 0 KFAFML O=C([O-])COc1ccc(C(=O)CNC(=O)c2sc3c(c2Cc2ccccc2)CNCC3)cc1OCC(=O)[O-] ZINC000026577462 561801586 /nfs/dbraw/zinc/80/15/86/561801586.db2.gz ALOXVVXDTYIHDX-UHFFFAOYSA-N -2 1 538.578 2.524 1 0 KFAFML COc1ccccc1C[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026654850 561809164 /nfs/dbraw/zinc/80/91/64/561809164.db2.gz PIDWCDCEILBSGS-GOTSBHOMSA-N -2 1 512.499 2.810 1 0 KFAFML COc1ccccc1C[C@H](NC[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026654850 561809162 /nfs/dbraw/zinc/80/91/62/561809162.db2.gz PIDWCDCEILBSGS-GOTSBHOMSA-N -2 1 512.499 2.810 1 0 KFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC[P@@](=O)([O-])O ZINC000026656708 561809566 /nfs/dbraw/zinc/80/95/66/561809566.db2.gz RZJKWVPUWYLTJN-VXKWHMMOSA-N -2 1 526.482 2.530 1 0 KFAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NC[P@](=O)([O-])O ZINC000026656708 561809565 /nfs/dbraw/zinc/80/95/65/561809565.db2.gz RZJKWVPUWYLTJN-VXKWHMMOSA-N -2 1 526.482 2.530 1 0 KFAFML CC(C)[C@H](NC[P@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026657451 561809703 /nfs/dbraw/zinc/80/97/03/561809703.db2.gz MEAOSULJCSUBOP-QKDODKLFSA-N -2 1 597.605 2.648 1 0 KFAFML CC(C)[C@H](NC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026657451 561809701 /nfs/dbraw/zinc/80/97/01/561809701.db2.gz MEAOSULJCSUBOP-QKDODKLFSA-N -2 1 597.605 2.648 1 0 KFAFML CCCCCC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC)CC(N)=O)CC(C)C)CC(C)C)Cc1ccc(C[P@](=O)([O-])O)cc1 ZINC000027329273 561854463 /nfs/dbraw/zinc/85/44/63/561854463.db2.gz YMOWUWAKMGKISK-UHFFFAOYSA-N -2 1 667.785 2.576 1 0 KFAFML NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 ZINC000027518920 561862835 /nfs/dbraw/zinc/86/28/35/561862835.db2.gz WEYCCIGSMAIAHG-UHFFFAOYSA-N -2 1 557.500 2.631 1 0 KFAFML Cc1c(CNc2ccc(C(=O)N[C@@H](CCCNC(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc2)ccc2nc(N)nc(N)c12 ZINC000027563052 561871221 /nfs/dbraw/zinc/87/12/21/561871221.db2.gz KKVLRIBCTVENJO-QHCPKHFHSA-N -2 1 585.621 2.806 1 0 KFAFML Cc1c(CNc2ccc(C(=O)N[C@H](CCCNC(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc2)ccc2nc(N)nc(N)c12 ZINC000027563055 561871205 /nfs/dbraw/zinc/87/12/05/561871205.db2.gz KKVLRIBCTVENJO-HSZRJFAPSA-N -2 1 585.621 2.806 1 0 KFAFML CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027874534 561888577 /nfs/dbraw/zinc/88/85/77/561888577.db2.gz YTZTWGOTWKLHCE-FDFHNCONSA-N -2 1 507.524 2.664 1 0 KFAFML NC(=O)C[C@H](NC(=O)CCCCCNC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NCCCc1cccc2ccccc21 ZINC000028113854 561903506 /nfs/dbraw/zinc/90/35/06/561903506.db2.gz RHENIHXWHJZKOZ-DGPALRBDSA-N -2 1 696.738 2.937 1 0 KFAFML NC(=O)C[C@H](NC(=O)CCCCNC(=O)[C@@H](CC(=O)[O-])Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)NCCCc1cccc2ccccc21 ZINC000028115719 561903765 /nfs/dbraw/zinc/90/37/65/561903765.db2.gz QXDGPUCXBSZFOR-PXJZQJOASA-N -2 1 682.711 2.547 1 0 KFAFML NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C(=O)[O-])ccc4O)c3O)[nH]c2c1 ZINC000028571844 561939541 /nfs/dbraw/zinc/93/95/41/561939541.db2.gz ZZCIJHILHXIOSB-CYBMUJFWSA-N -2 1 504.455 2.933 1 0 KFAFML NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(C(=O)[O-])ccc4O)c3O)[nH]c2c1 ZINC000028571845 561939619 /nfs/dbraw/zinc/93/96/19/561939619.db2.gz ZZCIJHILHXIOSB-ZDUSSCGKSA-N -2 1 504.455 2.933 1 0 KFAFML NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(=O)[O-])ccc4O)c3O)[nH]c2c1 ZINC000028571920 561939668 /nfs/dbraw/zinc/93/96/68/561939668.db2.gz KEIOOZCFSXHCIU-CQSZACIVSA-N -2 1 518.482 2.862 1 0 KFAFML NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CC(=O)[O-])ccc4O)c3O)[nH]c2c1 ZINC000028571921 561939587 /nfs/dbraw/zinc/93/95/87/561939587.db2.gz KEIOOZCFSXHCIU-AWEZNQCLSA-N -2 1 518.482 2.862 1 0 KFAFML CC(C)=CCC/C(C)=C\C[C@@]12c3ccccc3N[C@@H]1N(C(=O)[C@@H](N)Cc1ccccc1)C[C@@H]2C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000028887874 561977916 /nfs/dbraw/zinc/97/79/16/561977916.db2.gz SWSMWRJESABZRO-BJDVPOQZSA-N -2 1 744.890 2.972 1 0 KFAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[P@](=O)([O-])C[C@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000029051606 561994485 /nfs/dbraw/zinc/99/44/85/561994485.db2.gz OPZQQVHHLPJGAP-IGKWTDBASA-N -2 1 559.560 2.814 1 0 KFAFML CCCCCNC(=O)[C@H](Cc1ccc(OCc2nn[n-]n2)c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029474936 562026301 /nfs/dbraw/zinc/02/63/01/562026301.db2.gz OQLPCYRDICMSFP-ZEQRLZLVSA-N -2 1 623.711 2.947 1 0 KFAFML O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c(Nc2cc[nH+]c3ccccc23)c1 ZINC000031871085 562036630 /nfs/dbraw/zinc/03/66/30/562036630.db2.gz RQDHZQHVOYZQJK-UHFFFAOYSA-N -2 1 510.527 2.872 1 0 KFAFML COc1ccc(-c2oc3c(CC=C(C)C)c([O-])cc([O-])c3c(=O)c2O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000034199143 291765383 /nfs/dbraw/zinc/76/53/83/291765383.db2.gz NGMYNFJANBHLKA-PKADWCSHSA-N -2 1 514.527 2.595 1 0 biogenic,in-vitro KFAFML O=C1C[C@@H](c2ccc(C[C@@H]([N-]S(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088734 562046518 /nfs/dbraw/zinc/04/65/18/562046518.db2.gz OHSIXKORPOKWMH-RTWAWAEBSA-N -2 1 546.577 2.994 1 0 KFAFML O=C1C[C@@H](c2ccc(C[C@H]([N-]S(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088738 562046534 /nfs/dbraw/zinc/04/65/34/562046534.db2.gz OHSIXKORPOKWMH-SFTDATJTSA-N -2 1 546.577 2.994 1 0 KFAFML O=C1C[C@H](c2ccc(C[C@@H]([N-]S(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088741 562046540 /nfs/dbraw/zinc/04/65/40/562046540.db2.gz OHSIXKORPOKWMH-NHCUHLMSSA-N -2 1 546.577 2.994 1 0 KFAFML O=C1C[C@H](c2ccc(C[C@H]([N-]S(=O)(=O)c3c(F)cccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1 ZINC000036088744 562046547 /nfs/dbraw/zinc/04/65/47/562046547.db2.gz OHSIXKORPOKWMH-LEWJYISDSA-N -2 1 546.577 2.994 1 0 KFAFML C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000039204008 562072816 /nfs/dbraw/zinc/07/28/16/562072816.db2.gz XZJFCDBLIMGOSX-VRLLXNLQSA-N -2 1 555.527 2.728 1 0 in-vitro KFAFML C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000039204008 562072813 /nfs/dbraw/zinc/07/28/13/562072813.db2.gz XZJFCDBLIMGOSX-VRLLXNLQSA-N -2 1 555.527 2.728 1 0 in-vitro KFAFML CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@H](O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040514713 562077647 /nfs/dbraw/zinc/07/76/47/562077647.db2.gz YTZTWGOTWKLHCE-FKBYEOEOSA-N -2 1 507.524 2.664 1 0 KFAFML Cc1ccc(-c2nn(-c3cccc(C(=O)NCCC[P@](=O)([O-])C[P@](=O)([O-])O)c3)c3ncnc(N)c23)cc1 ZINC000042201523 562087483 /nfs/dbraw/zinc/08/74/83/562087483.db2.gz LXKOQGBFZRRTSK-UHFFFAOYSA-N -2 1 544.445 2.899 1 0 KFAFML O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21 ZINC000049807886 562686467 /nfs/dbraw/zinc/68/64/67/562686467.db2.gz UUVIIETYGXJNFI-WJXSMWEMSA-N -2 1 648.462 2.947 1 0 KFAFML O=C(Nc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]2O[C@@H](Cc3ccccc3)O[C@H]21 ZINC000049807886 562686466 /nfs/dbraw/zinc/68/64/66/562686466.db2.gz UUVIIETYGXJNFI-WJXSMWEMSA-N -2 1 648.462 2.947 1 0 KFAFML CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000058533227 562698625 /nfs/dbraw/zinc/69/86/25/562698625.db2.gz YTZTWGOTWKLHCE-BHDDXSALSA-N -2 1 507.524 2.664 1 0 KFAFML O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(C=C3SC(=O)[N-]C3=O)cc2)ccc1F)C(=O)[O-] ZINC000072107853 562721390 /nfs/dbraw/zinc/72/13/90/562721390.db2.gz SPIONKONZZBOFH-RMFUMNGISA-N -3 1 501.492 2.810 1 0 KFAFML O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2OCC(=O)[O-])cc1)C(=O)[O-] ZINC000073199046 562735909 /nfs/dbraw/zinc/73/59/09/562735909.db2.gz VSMGLGNFYYANBX-DZGUVLCISA-N -4 1 610.644 2.654 1 0 KFAFML O=S(=O)([O-])c1cc2c(S(=O)(=O)[O-])ccc(Nc3cc[nH+]c4ccccc34)c2c(S(=O)(=O)[O-])c1 ZINC000073242536 562736975 /nfs/dbraw/zinc/73/69/75/562736975.db2.gz HZXKGLPNPJGRGA-UHFFFAOYSA-N -2 1 510.527 2.872 1 0 KFAFML COc1cc([C@H]2Oc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(=O)c-5c([O-])c4O)ccc3O[C@H]2CO)ccc1O ZINC000084617762 562744938 /nfs/dbraw/zinc/74/49/38/562744938.db2.gz DYOANEHWBRCWNM-GBXCKJPGSA-N -2 1 560.489 2.640 1 0 KFAFML COc1cc([C@@H]2Oc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(=O)c-5c([O-])c4O)ccc3O[C@H]2CO)ccc1O ZINC000084617763 562744959 /nfs/dbraw/zinc/74/49/59/562744959.db2.gz DYOANEHWBRCWNM-RDPSFJRHSA-N -2 1 560.489 2.640 1 0 KFAFML COc1cc([C@H]2Oc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(=O)c-5c([O-])c4O)ccc3O[C@@H]2CO)ccc1O ZINC000084617766 562744975 /nfs/dbraw/zinc/74/49/75/562744975.db2.gz DYOANEHWBRCWNM-HYBUGGRVSA-N -2 1 560.489 2.640 1 0 KFAFML COc1cc([C@@H]2Oc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(=O)c-5c([O-])c4O)ccc3O[C@@H]2CO)ccc1O ZINC000084617767 562744951 /nfs/dbraw/zinc/74/49/51/562744951.db2.gz DYOANEHWBRCWNM-YKSBVNFPSA-N -2 1 560.489 2.640 1 0 KFAFML O=S(=O)(Cc1nnc(CS(=O)(=O)c2c[n-]nc2S(=O)(=O)c2ccc(Cl)cc2)o1)[N-]c1ccc(Cl)cc1 ZINC000084668572 562747645 /nfs/dbraw/zinc/74/76/45/562747645.db2.gz JQJVPMAZLWIRPZ-UHFFFAOYSA-N -2 1 592.464 2.848 1 0 KFAFML COc1ccc(-c2cc(=O)c3c([O-])c(O[C@]4(O)CCC[C@H](Cc5ccccc5)C4)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1 ZINC000085506435 565130784 /nfs/dbraw/zinc/13/07/84/565130784.db2.gz KLGFECFODYMXTH-UVURAXFMSA-N -2 1 664.660 2.946 1 0 biogenic,in-vitro KFAFML O=C([O-])[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC5CCCC5)cc4)cc(=O)c3c([O-])c2OC2(O)CCCCC2)[C@H](O)[C@H](O)[C@@H]1O ZINC000085506490 565130805 /nfs/dbraw/zinc/13/08/05/565130805.db2.gz CZIKQLUVCDTOKO-NOWDPZSZSA-N -2 1 628.627 2.790 1 0 biogenic,in-vitro KFAFML CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCC(F)(F)F)n1 ZINC000095539289 562754960 /nfs/dbraw/zinc/75/49/60/562754960.db2.gz NTOLHRVIZNIJCW-QYVSTXNMSA-N -3 1 730.272 2.507 1 0 KFAFML CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Cl)(Cl)[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(NCC(F)(F)F)n1 ZINC000095539289 562754959 /nfs/dbraw/zinc/75/49/59/562754959.db2.gz NTOLHRVIZNIJCW-QYVSTXNMSA-N -3 1 730.272 2.507 1 0 KFAFML CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](Oc2ccc(-n3cc(-c4cccc([N-]S(=O)(=O)c5ccc(Cl)c(Cl)c5)c4)nn3)cc2C(F)F)(C(=O)[O-])C[C@@H]1O ZINC000095550540 562760250 /nfs/dbraw/zinc/76/02/50/562760250.db2.gz SNEJAYOQEBGZJN-FHOLAVHPSA-N -2 1 802.593 2.508 1 0 KFAFML O=C(CS(=O)(=O)[N-]c1nc2ccccc2s1)C1=S(=O)([O-])N=C2Sc3ccccc3N2C1=O ZINC000100802741 562808022 /nfs/dbraw/zinc/80/80/22/562808022.db2.gz WLJISTKAUHNPNB-NTCAYCPXSA-N -2 1 508.584 2.646 1 0 KFAFML O=C([O-])CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(c1)onc2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000299854140 562891271 /nfs/dbraw/zinc/89/12/71/562891271.db2.gz UUATXMFJPLJOGD-FYRBEURXSA-N -2 1 693.658 2.953 1 0 KFAFML COc1ccc(-c2oc3c(CC=C(C)C)c(OC(C(=O)[O-])C(=O)[O-])cc(O)c3c(=O)c2OC(C(=O)[O-])C(=O)[O-])cc1 ZINC000473110117 562898533 /nfs/dbraw/zinc/89/85/33/562898533.db2.gz VAHSIHDVCPDEFF-UHFFFAOYSA-N -4 1 572.475 2.516 1 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