smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc([P@](=O)([O-])C[P@](=O)([O-])O)cc3)nc21 ZINC000001554107 561677691 /nfs/dbraw/zinc/67/76/91/561677691.db2.gz SCOCJRZULOAWPU-UHFFFAOYSA-N -2 1 555.251 4.077 1 0 KIAFML Cc1cc([N-]S(=O)(=O)c2ccc([N-]C(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nc(C)n1 ZINC000001644577 561678287 /nfs/dbraw/zinc/67/82/87/561678287.db2.gz BRGURBGUGHYAFY-UHFFFAOYSA-N -2 1 529.463 4.262 1 0 KIAFML COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(C(=O)[O-])ccc3OC)cc2)cc1 ZINC000012403140 561710572 /nfs/dbraw/zinc/71/05/72/561710572.db2.gz VJJGEXZFXORONE-UHFFFAOYSA-N -3 1 612.638 4.369 1 0 KIAFML NC(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761661 561727876 /nfs/dbraw/zinc/72/78/76/561727876.db2.gz BYLKXTBRJNXJAX-XMMPIXPASA-N -2 1 522.623 4.446 1 0 KIAFML NC(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c([O-])c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 ZINC000013761662 561727982 /nfs/dbraw/zinc/72/79/82/561727982.db2.gz BYLKXTBRJNXJAX-DEOSSOPVSA-N -2 1 522.623 4.446 1 0 KIAFML COc1cccc(CC[C@@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])c1OC ZINC000013805033 561731276 /nfs/dbraw/zinc/73/12/76/561731276.db2.gz GQBWOUUDJJTOJU-RDPSFJRHSA-N -2 1 513.483 4.325 1 0 KIAFML COc1cccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)c1OC ZINC000013805033 561731275 /nfs/dbraw/zinc/73/12/75/561731275.db2.gz GQBWOUUDJJTOJU-RDPSFJRHSA-N -2 1 513.483 4.325 1 0 KIAFML COc1cccc(CC[C@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])c1OC ZINC000013805036 561731401 /nfs/dbraw/zinc/73/14/01/561731401.db2.gz GQBWOUUDJJTOJU-GBXCKJPGSA-N -2 1 513.483 4.325 1 0 KIAFML COc1cccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)c1OC ZINC000013805036 561731400 /nfs/dbraw/zinc/73/14/00/561731400.db2.gz GQBWOUUDJJTOJU-GBXCKJPGSA-N -2 1 513.483 4.325 1 0 KIAFML COc1ccc(CC[C@@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])cc1OC ZINC000013805039 561731295 /nfs/dbraw/zinc/73/12/95/561731295.db2.gz ILIMJHCKHMQEFX-CPJSRVTESA-N -2 1 513.483 4.325 1 0 KIAFML COc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)cc1OC ZINC000013805039 561731294 /nfs/dbraw/zinc/73/12/94/561731294.db2.gz ILIMJHCKHMQEFX-CPJSRVTESA-N -2 1 513.483 4.325 1 0 KIAFML COc1ccc(CC[C@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])cc1OC ZINC000013805040 561731385 /nfs/dbraw/zinc/73/13/85/561731385.db2.gz ILIMJHCKHMQEFX-NBGIEHNGSA-N -2 1 513.483 4.325 1 0 KIAFML COc1ccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)cc1OC ZINC000013805040 561731384 /nfs/dbraw/zinc/73/13/84/561731384.db2.gz ILIMJHCKHMQEFX-NBGIEHNGSA-N -2 1 513.483 4.325 1 0 KIAFML O=C([O-])C[C@H](NC(=O)c1ccc(CNCc2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1ccccc1Cl ZINC000014942813 561740282 /nfs/dbraw/zinc/74/02/82/561740282.db2.gz AZTLWCKQYIECGA-FQEVSTJZSA-N -2 1 577.080 4.171 1 0 KIAFML CC(C)(C)OC(=O)NCCCNc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964462 561749301 /nfs/dbraw/zinc/74/93/01/561749301.db2.gz MBLGEKUGKQDUMO-UHFFFAOYSA-N -2 1 503.621 4.391 1 0 KIAFML O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1-c1nn[n-]n1 ZINC000024926382 561762611 /nfs/dbraw/zinc/76/26/11/561762611.db2.gz XUNHAAXAXQCMHA-UHFFFAOYSA-N -2 1 633.550 4.227 1 0 in-vitro KIAFML O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1-c1nnn[n-]1 ZINC000024926382 561762610 /nfs/dbraw/zinc/76/26/10/561762610.db2.gz XUNHAAXAXQCMHA-UHFFFAOYSA-N -2 1 633.550 4.227 1 0 in-vitro KIAFML O=[P@]([O-])(O)[C@@H](Cc1cccc2cccnc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006048 561765544 /nfs/dbraw/zinc/76/55/44/561765544.db2.gz RZMPSTCSWYMNIQ-ZEQRLZLVSA-N -2 1 500.499 4.035 1 0 KIAFML O=[P@]([O-])(O)[C@H](Cc1cccc2cccnc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006053 561765613 /nfs/dbraw/zinc/76/56/13/561765613.db2.gz RZMPSTCSWYMNIQ-BJKOFHAPSA-N -2 1 500.499 4.035 1 0 KIAFML O=C([O-])CCCCCCCCC(=O)Nc1ccc(/C=c2\[n-]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026576615 561800467 /nfs/dbraw/zinc/80/04/67/561800467.db2.gz LHZYCCPYUXSIBC-AQPNWFMJSA-N -2 1 614.724 4.179 1 0 KIAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@@](=O)([O-])O ZINC000026657105 561809575 /nfs/dbraw/zinc/80/95/75/561809575.db2.gz MAVHEVQROSUZGT-VMPREFPWSA-N -2 1 558.571 4.469 1 0 KIAFML O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O ZINC000026657105 561809574 /nfs/dbraw/zinc/80/95/74/561809574.db2.gz MAVHEVQROSUZGT-VMPREFPWSA-N -2 1 558.571 4.469 1 0 KIAFML COc1ccc(CC[C@@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])c(OC)c1OC ZINC000027553240 561868592 /nfs/dbraw/zinc/86/85/92/561868592.db2.gz WXWIQYRTNUWHLL-RDPSFJRHSA-N -2 1 543.509 4.334 1 0 KIAFML COc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)c(OC)c1OC ZINC000027553240 561868591 /nfs/dbraw/zinc/86/85/91/561868591.db2.gz WXWIQYRTNUWHLL-RDPSFJRHSA-N -2 1 543.509 4.334 1 0 KIAFML COc1ccc(CC[C@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])c(OC)c1OC ZINC000027553243 561868640 /nfs/dbraw/zinc/86/86/40/561868640.db2.gz WXWIQYRTNUWHLL-GBXCKJPGSA-N -2 1 543.509 4.334 1 0 KIAFML COc1ccc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)c(OC)c1OC ZINC000027553243 561868639 /nfs/dbraw/zinc/86/86/39/561868639.db2.gz WXWIQYRTNUWHLL-GBXCKJPGSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(CC[C@@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])cc(OC)c1OC ZINC000027556872 561869724 /nfs/dbraw/zinc/86/97/24/561869724.db2.gz SYDMWNRMRDIRAZ-CPJSRVTESA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)cc(OC)c1OC ZINC000027556872 561869722 /nfs/dbraw/zinc/86/97/22/561869722.db2.gz SYDMWNRMRDIRAZ-CPJSRVTESA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(CC[C@H]([NH2+][C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])P(=O)([O-])[O-])cc(OC)c1OC ZINC000027556874 561869746 /nfs/dbraw/zinc/86/97/46/561869746.db2.gz SYDMWNRMRDIRAZ-NBGIEHNGSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(CC[C@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)[O-])[P@](=O)([O-])O)cc(OC)c1OC ZINC000027556874 561869744 /nfs/dbraw/zinc/86/97/44/561869744.db2.gz SYDMWNRMRDIRAZ-NBGIEHNGSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(OC)c(OC)cc1CC[C@@H]([NH2+][C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000027557514 561869880 /nfs/dbraw/zinc/86/98/80/561869880.db2.gz HXXSMWWWHHNUDV-FNZWTVRRSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(OC)c(OC)cc1CC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@](=O)([O-])O ZINC000027557514 561869879 /nfs/dbraw/zinc/86/98/79/561869879.db2.gz HXXSMWWWHHNUDV-FNZWTVRRSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(OC)c(OC)cc1CC[C@H]([NH2+][C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000027557516 561869865 /nfs/dbraw/zinc/86/98/65/561869865.db2.gz HXXSMWWWHHNUDV-RXFWQSSRSA-N -2 1 543.509 4.334 1 0 KIAFML COc1cc(OC)c(OC)cc1CC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@](=O)([O-])O ZINC000027557516 561869864 /nfs/dbraw/zinc/86/98/64/561869864.db2.gz HXXSMWWWHHNUDV-RXFWQSSRSA-N -2 1 543.509 4.334 1 0 KIAFML CC(=O)N[C@H](C(=O)[C@H](CCC(=O)[O-])N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)[O-])C(c1ccccc1)c1ccccc1 ZINC000027763387 561884367 /nfs/dbraw/zinc/88/43/67/561884367.db2.gz UCOOBDFWINOREP-QEETYVBOSA-N -2 1 643.728 4.279 1 0 KIAFML COc1cccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2)c1 ZINC000028604251 561940607 /nfs/dbraw/zinc/94/06/07/561940607.db2.gz JAMJDJFSHWPWSV-UHFFFAOYSA-N -2 1 505.346 4.209 1 0 KIAFML O=C([O-])COc1c(Br)c(-c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)sc1C(=O)[O-] ZINC000028711532 561951940 /nfs/dbraw/zinc/95/19/40/561951940.db2.gz KEBYYFHCFUZJPG-UHFFFAOYSA-N -3 1 530.349 4.279 1 0 KIAFML Cc1cc2nc(-c3ccc([O-])c(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)[O-])c3)[nH]c2cc1C ZINC000028712823 561953464 /nfs/dbraw/zinc/95/34/64/561953464.db2.gz MMHAYLMDPFIXSK-CUYQZIOBSA-N -2 1 702.768 4.397 1 0 KIAFML O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762124 561958311 /nfs/dbraw/zinc/95/83/11/561958311.db2.gz OSYGUMDOKIEOQI-WIIGKZCBSA-N -2 1 618.627 4.146 1 0 KIAFML O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762126 561958335 /nfs/dbraw/zinc/95/83/35/561958335.db2.gz OSYGUMDOKIEOQI-PIZZNKLWSA-N -2 1 618.627 4.146 1 0 KIAFML O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762128 561958291 /nfs/dbraw/zinc/95/82/91/561958291.db2.gz OSYGUMDOKIEOQI-CRXYYGHGSA-N -2 1 618.627 4.146 1 0 KIAFML O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000028762130 561958438 /nfs/dbraw/zinc/95/84/38/561958438.db2.gz OSYGUMDOKIEOQI-XNFLFYSQSA-N -2 1 618.627 4.146 1 0 KIAFML 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)[O-] ZINC000028888017 561977903 /nfs/dbraw/zinc/97/79/03/561977903.db2.gz NCGCMCMNEBLQHX-NGYIQJCTSA-N -2 1 616.759 4.221 1 0 KIAFML C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OCCCO[P@](=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@@]43C)[C@@H]1CCC2=O ZINC000029130647 562002723 /nfs/dbraw/zinc/00/27/23/562002723.db2.gz NPCAXXIIQXAAOH-WGDHFLKDSA-N -3 1 557.621 4.398 1 0 KIAFML Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)cc3)cc2)oc2cccc([N-]S(C)(=O)=O)c12 ZINC000043120302 562646113 /nfs/dbraw/zinc/64/61/13/562646113.db2.gz FSIUHCOQNBURSE-VWLOTQADSA-N -2 1 599.687 4.420 1 0 KIAFML CC(=O)c1c([O-])c(C(C)=O)c(O)c(C(c2c([O-])c(C(C)=O)c(O)c(C(C)=O)c2O)C2CCCCC2)c1O ZINC000045356419 562661915 /nfs/dbraw/zinc/66/19/15/562661915.db2.gz UOVQWIWUPCLIGY-UHFFFAOYSA-N -2 1 514.527 4.443 1 0 KIAFML CC(=O)c1c([O-])c(C(C)=O)c(O)c(C(CCc2ccccc2)c2c([O-])c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000049757492 562676070 /nfs/dbraw/zinc/67/60/70/562676070.db2.gz KXSSUUBMIQITJK-UHFFFAOYSA-N -2 1 536.533 4.495 1 0 KIAFML Cc1cc(OCCOCCOCC[P@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250617 562716287 /nfs/dbraw/zinc/71/62/87/562716287.db2.gz FEMXQTNILSJYNG-UHFFFAOYSA-N -2 1 597.605 4.066 1 0 KIAFML CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C ZINC000072136376 562727896 /nfs/dbraw/zinc/72/78/96/562727896.db2.gz FNPPUNGVMKGUFY-OJGAGICASA-N -2 1 714.124 4.456 1 0 KIAFML CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)/C=C/c4ccc([O-])c(Cl)c4)c(=O)oc3c2)OC1(C)C ZINC000072138027 562728562 /nfs/dbraw/zinc/72/85/62/562728562.db2.gz MPBALRDMSMLJTG-VIKLJHTCSA-N -2 1 655.056 4.261 1 0 KIAFML CC(C)=CCC/C(C)=C/C[C@]12C[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N(C(=O)[C@H](N)Cc3ccccc3)[C@H]1Nc1ccccc12 ZINC000072173243 562730881 /nfs/dbraw/zinc/73/08/81/562730881.db2.gz BCUGWQSBVRNOCN-UTSADVHXSA-N -2 1 616.759 4.364 1 0 KIAFML O=[P@]([O-])(O)[C@H](Cc1cccc2cccnc21)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000084403450 562742992 /nfs/dbraw/zinc/74/29/92/562742992.db2.gz RZMPSTCSWYMNIQ-DNQXCXABSA-N -2 1 500.499 4.035 1 0 KIAFML O=[P@]([O-])(O)[C@@H](Cc1cccc2cccnc21)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000084403451 562742966 /nfs/dbraw/zinc/74/29/66/562742966.db2.gz RZMPSTCSWYMNIQ-RPWUZVMVSA-N -2 1 500.499 4.035 1 0 KIAFML O=C([O-])c1c(=O)[n-]c(SCC(=O)Nn2c(=O)c3ccccc3nc2COc2ccc(Cl)cc2Cl)nc1-c1ccc(O)cc1 ZINC000084723601 562751122 /nfs/dbraw/zinc/75/11/22/562751122.db2.gz LDYRXMLUUFGSPJ-UHFFFAOYSA-N -2 1 640.461 4.299 1 0 KIAFML COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)c([O-])c2)cc1 ZINC000095601440 562779624 /nfs/dbraw/zinc/77/96/24/562779624.db2.gz USWFOEFCJBKVMP-UHFFFAOYSA-N -2 1 524.580 4.163 1 0 KIAFML COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)cc2)cc1 ZINC000095603183 562780415 /nfs/dbraw/zinc/78/04/15/562780415.db2.gz XTQSPCGYXGIPRB-UHFFFAOYSA-N -2 1 544.636 4.006 1 0 KIAFML COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@](=O)([O-])O)ccc3OC(=O)C(C)C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095615084 562787074 /nfs/dbraw/zinc/78/70/74/562787074.db2.gz SFBHDVOTPAJNHK-HXUWFJFHSA-N -3 1 779.692 4.180 1 0 KIAFML COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@](=O)([O-])O)ccc3OC(=O)C(C)C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095615085 562787070 /nfs/dbraw/zinc/78/70/70/562787070.db2.gz SFBHDVOTPAJNHK-FQEVSTJZSA-N -3 1 779.692 4.180 1 0 KIAFML CO[C@H]1C2=C([O-])c3c(O)c(CCC(C)(C)O)c4c(c3O[C@]23[C@@H]2C[C@@]1(OC)C(=O)[C@@]3(C/C=C(/C)C(=O)[O-])OC2(C)C)C(C)(C)[C@H](C)O4 ZINC000095915114 291839708 /nfs/dbraw/zinc/83/97/08/291839708.db2.gz 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