smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[P@@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000001891231 561680120 /nfs/dbraw/zinc/68/01/20/561680120.db2.gz HIILOVHYWAEGDS-SVBPBHIXSA-N -1 2 513.538 5.030 1 0 KKAFLM O=[P@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000001891231 561680121 /nfs/dbraw/zinc/68/01/21/561680121.db2.gz HIILOVHYWAEGDS-SVBPBHIXSA-N -1 2 513.538 5.030 1 0 KKAFLM CCCc1c(OCCCn2ccc3cc(OCC(=O)[O-])ccc32)ccc2cc(C(=O)c3ccccc3)ccc21 ZINC000016052147 561753873 /nfs/dbraw/zinc/75/38/73/561753873.db2.gz CIJITCGUOBZSCP-UHFFFAOYSA-N -1 2 521.613 6.911 1 0 in-vitro KKAFLM CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2c1c(=O)n(-c1ccccc1)c1ccccc21 ZINC000016052420 561753876 /nfs/dbraw/zinc/75/38/76/561753876.db2.gz UFHOPRVARZPTSH-JWQCQUIFSA-N -1 2 556.634 5.852 1 0 in-vitro KKAFLM O=C(OCc1ccccc1)[C@@](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993397 561764909 /nfs/dbraw/zinc/76/49/09/561764909.db2.gz QAWXEOBACQVHDL-MUUNZHRXSA-N -1 2 563.497 5.388 1 0 KKAFLM O=C(OCc1ccccc1)[C@@](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993397 561764911 /nfs/dbraw/zinc/76/49/11/561764911.db2.gz QAWXEOBACQVHDL-MUUNZHRXSA-N -1 2 563.497 5.388 1 0 KKAFLM O=C([O-])c1ccccc1[C@H](c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br ZINC000028008268 561895982 /nfs/dbraw/zinc/89/59/82/561895982.db2.gz UEWLSRJNAUUMPJ-INIZCTEOSA-N -1 2 635.928 7.026 1 0 KKAFLM CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NCCO[P@@](=O)([O-])O)c2)c(C(F)(F)F)n1 ZINC000058591476 562700482 /nfs/dbraw/zinc/70/04/82/562700482.db2.gz MOHAQKYPACPOPP-UHFFFAOYSA-N -1 2 717.465 7.240 1 0 KKAFLM CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2cccc(C(=O)NCCO[P@](=O)([O-])O)c2)c(C(F)(F)F)n1 ZINC000058591476 562700483 /nfs/dbraw/zinc/70/04/83/562700483.db2.gz MOHAQKYPACPOPP-UHFFFAOYSA-N -1 2 717.465 7.240 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000073292578 562737578 /nfs/dbraw/zinc/73/75/78/562737578.db2.gz JFAAIPMIDGMKNH-UHFFFAOYSA-N -1 2 581.474 5.752 1 0 KKAFLM O=S(=O)([N-]c1nc(NS(=O)(=O)c2ccc(Cl)cc2Cl)nc(-c2ccc3c(c2)OCO3)n1)c1ccc(Cl)cc1Cl ZINC000082158209 562741075 /nfs/dbraw/zinc/74/10/75/562741075.db2.gz GWLDJFSVYBVEDP-UHFFFAOYSA-N -1 2 649.321 5.483 1 0 KKAFLM CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)c1 ZINC000082178588 562741789 /nfs/dbraw/zinc/74/17/89/562741789.db2.gz MHMBCAVCBHRSAH-UHFFFAOYSA-N -1 2 653.434 6.780 1 0 KKAFLM Cc1noc(-c2ccc([C@@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)[P@@](=O)([O-])O)cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210476 562792759 /nfs/dbraw/zinc/79/27/59/562792759.db2.gz PESRLXVHZYZSRI-QZZOOQDFSA-N -1 2 632.575 7.878 1 0 KKAFLM Cc1noc(-c2ccc([C@@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)[P@](=O)([O-])O)cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210476 562792760 /nfs/dbraw/zinc/79/27/60/562792760.db2.gz PESRLXVHZYZSRI-QZZOOQDFSA-N -1 2 632.575 7.878 1 0 KKAFLM CCC[C@@H](O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O[P@@](=O)([O-])O ZINC000150552207 562844612 /nfs/dbraw/zinc/84/46/12/562844612.db2.gz WMRZUAHKVJXYAU-IORVCBSESA-N -1 2 873.048 7.165 1 0 KKAFLM CCC[C@@H](O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O[P@](=O)([O-])O ZINC000150552207 562844613 /nfs/dbraw/zinc/84/46/13/562844613.db2.gz WMRZUAHKVJXYAU-IORVCBSESA-N -1 2 873.048 7.165 1 0 KKAFLM COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NS(=O)(=O)c2cccc(-c3cccs3)c2)cc1F ZINC000169345211 562861514 /nfs/dbraw/zinc/86/15/14/562861514.db2.gz JZHLJSQRMBQYME-UHFFFAOYSA-N -1 2 662.809 6.720 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C(C)(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348399 562862185 /nfs/dbraw/zinc/86/21/85/562862185.db2.gz VNRRJWVPTHYLKI-UHFFFAOYSA-N -1 2 577.486 7.001 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(CC(C)C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348398 562862207 /nfs/dbraw/zinc/86/22/07/562862207.db2.gz IMGRPMCGQQLJQW-UHFFFAOYSA-N -1 2 577.486 6.902 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000653790110 562912538 /nfs/dbraw/zinc/91/25/38/562912538.db2.gz FPYAOAVHVBFNRA-HDSBLIRPSA-N -1 2 556.640 5.496 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000653790110 562912539 /nfs/dbraw/zinc/91/25/39/562912539.db2.gz FPYAOAVHVBFNRA-HDSBLIRPSA-N -1 2 556.640 5.496 1 0 KKAFLM [O-]c1c(Cl)ccc(CCc2cc(Cl)c(O)c(-c3cc(CCc4ccc(Cl)c(O)c4Cl)cc(Cl)c3O)c2)c1Cl ZINC000029490879 565107194 /nfs/dbraw/zinc/10/71/94/565107194.db2.gz TXXVDUPOVDOCGE-UHFFFAOYSA-N -1 2 633.182 9.667 1 0 biogenic,in-vitro KKAFLM [O-]c1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C(Cl)=C(/Cl)c1c(Cl)cc-2c(O)c1Cl ZINC000085947372 565171013 /nfs/dbraw/zinc/17/10/13/565171013.db2.gz PUVVUWIKKLCJMS-LNVKXUELSA-N -1 2 698.040 11.165 1 0 biogenic,in-vitro KKAFLM CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CO[P@@](=O)([O-])O)Cc1ccc(OCc2ccccc2)cc1 ZINC000026651957 541109526 /nfs/dbraw/zinc/10/95/26/541109526.db2.gz LIVYNLRHJYRIKB-UDSGCDDHSA-N -1 2 599.749 8.216 1 0 KKAFLM CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CO[P@](=O)([O-])O)Cc1ccc(OCc2ccccc2)cc1 ZINC000026651957 541109531 /nfs/dbraw/zinc/10/95/31/541109531.db2.gz LIVYNLRHJYRIKB-UDSGCDDHSA-N -1 2 599.749 8.216 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccc(Cl)cc1 ZINC000013553499 561718446 /nfs/dbraw/zinc/71/84/46/561718446.db2.gz HLZIBEFSFJTJJG-HXUWFJFHSA-N -1 2 504.366 5.242 1 0 KKAFLM CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990527 561764741 /nfs/dbraw/zinc/76/47/41/561764741.db2.gz XTVJCIYMMNRSNG-UHFFFAOYSA-N -1 2 672.639 5.576 1 0 KKAFLM CS(=O)(=O)c1ccc(CC(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990527 561764742 /nfs/dbraw/zinc/76/47/42/561764742.db2.gz XTVJCIYMMNRSNG-UHFFFAOYSA-N -1 2 672.639 5.576 1 0 KKAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027415742 561857047 /nfs/dbraw/zinc/85/70/47/561857047.db2.gz XUBKOYZKDGNWKT-MMTVBGGISA-N -1 2 682.592 5.451 1 0 KKAFLM C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)Cc1ccc2ccccc2c1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027415742 561857048 /nfs/dbraw/zinc/85/70/48/561857048.db2.gz XUBKOYZKDGNWKT-MMTVBGGISA-N -1 2 682.592 5.451 1 0 KKAFLM COc1cc(=O)c2c(O)cc(-c3ccc(OC)c(-c4c([O-])cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3)oc-2c1 ZINC000044352553 562655162 /nfs/dbraw/zinc/65/51/62/562655162.db2.gz JPWWBJLDWCIZJM-UHFFFAOYSA-N -1 2 566.518 5.740 1 0 KKAFLM CC[C@@H](C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)[O-])c2)c(Cl)c1 ZINC000044388029 562656256 /nfs/dbraw/zinc/65/62/56/562656256.db2.gz QVIHYKVCLQHDII-SXSDINLZSA-N -1 2 556.873 9.263 1 0 KKAFLM CCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679003 562668729 /nfs/dbraw/zinc/66/87/29/562668729.db2.gz XHJCNCYKISVRJE-UHFFFAOYSA-N -1 2 595.501 6.142 1 0 KKAFLM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679950 562669065 /nfs/dbraw/zinc/66/90/65/562669065.db2.gz ZWZLMGICNGKAAR-UHFFFAOYSA-N -1 2 557.839 5.617 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)c2ccccc2CO[P@@](=O)([O-])O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000049853569 562688988 /nfs/dbraw/zinc/68/89/88/562688988.db2.gz VWOOPIQBVBCTNY-GWEXNCIJSA-N -1 2 709.692 6.790 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)c2ccccc2CO[P@](=O)([O-])O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000049853569 562688989 /nfs/dbraw/zinc/68/89/89/562688989.db2.gz VWOOPIQBVBCTNY-GWEXNCIJSA-N -1 2 709.692 6.790 1 0 KKAFLM O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000073258503 562737109 /nfs/dbraw/zinc/73/71/09/562737109.db2.gz YGOCLTXYZSTXHU-UHFFFAOYSA-N -1 2 583.877 6.149 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073280748 562737449 /nfs/dbraw/zinc/73/74/49/562737449.db2.gz FQUHAMWNANFROK-UHFFFAOYSA-N -1 2 569.438 5.883 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OC[C@@H]3CC(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073390232 562738569 /nfs/dbraw/zinc/73/85/69/562738569.db2.gz VAKABXSYVOUWBA-KRWDZBQOSA-N -1 2 593.485 6.067 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)[O-])c[nH]c3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155092 562740452 /nfs/dbraw/zinc/74/04/52/562740452.db2.gz ZFLFAKSJIZMXBZ-UHFFFAOYSA-N -1 2 590.485 6.225 1 0 KKAFLM CCc1nc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082155971 562740630 /nfs/dbraw/zinc/74/06/30/562740630.db2.gz OBEFYKNEADTVKA-UHFFFAOYSA-N -1 2 577.446 5.570 1 0 KKAFLM CCCc1nc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082155976 562740632 /nfs/dbraw/zinc/74/06/32/562740632.db2.gz CUSNOTROPDHABX-UHFFFAOYSA-N -1 2 591.473 5.960 1 0 KKAFLM COc1ccc(-c2oc3c(Cc4c(O)c(OC)c(O)c5c(=O)c(OC)c(-c6ccc(OC)cc6)oc45)c(=O)c(OC)c([O-])c-3c(O)c2OC)cc1 ZINC000082158484 562741135 /nfs/dbraw/zinc/74/11/35/562741135.db2.gz PCEQWQQXZCRNCK-UHFFFAOYSA-N -1 2 700.649 5.698 1 0 KKAFLM O=C([O-])Cc1cc(Cl)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F ZINC000082178585 562741755 /nfs/dbraw/zinc/74/17/55/562741755.db2.gz KDAJEVLUTHBUOM-UHFFFAOYSA-N -1 2 651.418 6.534 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)O[P@@](=O)([O-])O)nc23)cc1OC ZINC000095547913 562758989 /nfs/dbraw/zinc/75/89/89/562758989.db2.gz XLFBRGRVUULXNF-DHIUTWEWSA-N -1 2 807.802 5.637 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)O[P@](=O)([O-])O)nc23)cc1OC ZINC000095547913 562758990 /nfs/dbraw/zinc/75/89/90/562758990.db2.gz XLFBRGRVUULXNF-DHIUTWEWSA-N -1 2 807.802 5.637 1 0 KKAFLM CC(C)Nc1nc2c(cc(Cl)c(Cl)c2C(=O)N(C)C)n1C1CCN(c2ccc(C(C)(C)C(=O)[O-])cc2)CC1 ZINC000095583738 562773013 /nfs/dbraw/zinc/77/30/13/562773013.db2.gz IOFHOVNDVPKGMU-UHFFFAOYSA-N -1 2 560.526 6.069 1 0 KKAFLM O=S(=O)([N-]c1nncs1)c1cc(Cl)c(Oc2cc(F)c(C(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583676 562773033 /nfs/dbraw/zinc/77/30/33/562773033.db2.gz OKAQDQDYPRSCJD-UHFFFAOYSA-N -1 2 549.890 5.539 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101166608 562809628 /nfs/dbraw/zinc/80/96/28/562809628.db2.gz LUTAJSYBJQSAQW-XMMPIXPASA-N -1 2 514.043 6.001 1 0 KKAFLM C[NH+]1CCN(CCCCOc2c(O)c3c(=O)cc(-c4ccccc4)oc3cc2OCc2ccccc2)CC1 ZINC000103271022 562823010 /nfs/dbraw/zinc/82/30/10/562823010.db2.gz HCMGEJHZYAEVLU-UHFFFAOYSA-N -1 2 514.622 5.151 1 0 KKAFLM CN1CC[NH+](CCCCOc2c(O)c3c(=O)cc(-c4ccccc4)oc3cc2OCc2ccccc2)CC1 ZINC000103271022 562823011 /nfs/dbraw/zinc/82/30/11/562823011.db2.gz HCMGEJHZYAEVLU-UHFFFAOYSA-N -1 2 514.622 5.151 1 0 KKAFLM COc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OC)cc3)n2)cc1 ZINC000103291091 562824220 /nfs/dbraw/zinc/82/42/20/562824220.db2.gz UOHZOTLWBNNGCZ-UHFFFAOYSA-N -1 2 580.786 6.919 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C)c(Cl)c2c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000117764184 562829860 /nfs/dbraw/zinc/82/98/60/562829860.db2.gz MNADVAWMBIHWMB-UHFFFAOYSA-N -1 2 569.850 6.665 1 0 KKAFLM CCC[C@H](O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O[P@@](=O)([O-])O ZINC000150552209 562844623 /nfs/dbraw/zinc/84/46/23/562844623.db2.gz WMRZUAHKVJXYAU-ULZMMGAESA-N -1 2 873.048 7.165 1 0 KKAFLM CCC[C@H](O[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)O[P@](=O)([O-])O ZINC000150552209 562844624 /nfs/dbraw/zinc/84/46/24/562844624.db2.gz WMRZUAHKVJXYAU-ULZMMGAESA-N -1 2 873.048 7.165 1 0 KKAFLM COc1ccc(NC(=O)c2nc(-c3cccc4ccccc43)sc2Cc2ccc(O[P@@](=O)([O-])O)cc2)cc1 ZINC000230816572 562881164 /nfs/dbraw/zinc/88/11/64/562881164.db2.gz KHXRAQQMWIFUMD-UHFFFAOYSA-N -1 2 546.541 6.287 1 0 KKAFLM COc1ccc(NC(=O)c2nc(-c3cccc4ccccc43)sc2Cc2ccc(O[P@](=O)([O-])O)cc2)cc1 ZINC000230816572 562881165 /nfs/dbraw/zinc/88/11/65/562881165.db2.gz KHXRAQQMWIFUMD-UHFFFAOYSA-N -1 2 546.541 6.287 1 0 KKAFLM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CC[C@H]2[C@H](O1)[C@@H](C)[C@@H](C)[C@@H](O[P@@](=O)([O-])O)[C@H]2C ZINC000299845292 562889446 /nfs/dbraw/zinc/88/94/46/562889446.db2.gz LTEDZGSPBQMXIC-XAXOCPQMSA-N -1 2 516.744 8.379 1 0 KKAFLM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CC[C@H]2[C@H](O1)[C@@H](C)[C@@H](C)[C@@H](O[P@](=O)([O-])O)[C@H]2C ZINC000299845292 562889447 /nfs/dbraw/zinc/88/94/47/562889447.db2.gz LTEDZGSPBQMXIC-XAXOCPQMSA-N -1 2 516.744 8.379 1 0 KKAFLM CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(C3(O)CC3)cc2Cl)c1 ZINC000299853619 562891171 /nfs/dbraw/zinc/89/11/71/562891171.db2.gz NBKJFYDDZXLIQP-UHFFFAOYSA-N -1 2 625.502 5.862 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953448 561746673 /nfs/dbraw/zinc/74/66/73/561746673.db2.gz UTZGYWMRZLQRNA-MGBGTMOVSA-N -1 2 595.586 7.554 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953448 561746675 /nfs/dbraw/zinc/74/66/75/561746675.db2.gz UTZGYWMRZLQRNA-MGBGTMOVSA-N -1 2 595.586 7.554 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992187 561764808 /nfs/dbraw/zinc/76/48/08/561764808.db2.gz DIGCHRPBTQFUGF-GDLZYMKVSA-N -1 2 547.542 6.668 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992187 561764809 /nfs/dbraw/zinc/76/48/09/561764809.db2.gz DIGCHRPBTQFUGF-GDLZYMKVSA-N -1 2 547.542 6.668 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996686 561765077 /nfs/dbraw/zinc/76/50/77/561765077.db2.gz VVHNEMAMQJWZGQ-MHZLTWQESA-N -1 2 598.384 6.650 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996686 561765079 /nfs/dbraw/zinc/76/50/79/561765079.db2.gz VVHNEMAMQJWZGQ-MHZLTWQESA-N -1 2 598.384 6.650 1 0 KKAFLM CC(C)(C)OC(=O)N[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259747 561775337 /nfs/dbraw/zinc/77/53/37/561775337.db2.gz RVZHXPNDDJEABB-CLJLJLNGSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)(C)OC(=O)N[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259747 561775338 /nfs/dbraw/zinc/77/53/38/561775338.db2.gz RVZHXPNDDJEABB-CLJLJLNGSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026726715 561816029 /nfs/dbraw/zinc/81/60/29/561816029.db2.gz WFMLLYPKYILQGR-DLLPINGYSA-N -1 2 643.712 7.280 1 0 KKAFLM CC(C)=CCC[C@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026726715 561816031 /nfs/dbraw/zinc/81/60/31/561816031.db2.gz WFMLLYPKYILQGR-DLLPINGYSA-N -1 2 643.712 7.280 1 0 KKAFLM O=C([O-])c1ccccc1[C@@H](c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br ZINC000028008264 561895943 /nfs/dbraw/zinc/89/59/43/561895943.db2.gz UEWLSRJNAUUMPJ-MRXNPFEDSA-N -1 2 635.928 7.026 1 0 KKAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2cc(C(=O)[O-])ccc2OCCn2cc[nH+]c2)O[C@@H]1c1ccccc1O ZINC000029391025 562017436 /nfs/dbraw/zinc/01/74/36/562017436.db2.gz WZHPQSFZCQITRW-ORBNUCGASA-N -1 2 608.688 5.847 1 0 KKAFLM COc1cc(O)c2c(=O)cc(-c3ccc(Oc4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4[O-])cc3)oc2c1 ZINC000070454231 560048520 /nfs/dbraw/zinc/04/85/20/560048520.db2.gz YEMFTKDEHYFESW-UHFFFAOYSA-N -1 2 552.491 5.857 1 0 biogenic,in-vitro KKAFLM O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(-c3c(O)cc(O)c4c3O[C@@H](c3ccc(O)cc3)CC4=O)c(O)c12 ZINC000006041137 560204786 /nfs/dbraw/zinc/20/47/86/560204786.db2.gz GOWPRLQSQBLCOZ-HSZRJFAPSA-N -1 2 540.480 5.067 1 0 biogenic,in-vitro KKAFLM CCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679651 562668987 /nfs/dbraw/zinc/66/89/87/562668987.db2.gz MZRFGQBGOKJKQT-UHFFFAOYSA-N -1 2 567.447 5.362 1 0 KKAFLM O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000049780693 562682074 /nfs/dbraw/zinc/68/20/74/562682074.db2.gz NEQLRKUPYULERI-FNORWQNLSA-N -1 2 555.361 5.018 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073276916 562737323 /nfs/dbraw/zinc/73/73/23/562737323.db2.gz MOJPFLPUPQZUFD-UHFFFAOYSA-N -1 2 585.893 6.397 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000073292589 562737574 /nfs/dbraw/zinc/73/75/74/562737574.db2.gz YYOSPYIXDNDOEH-UHFFFAOYSA-N -1 2 581.474 5.752 1 0 KKAFLM O=C(CC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000084415186 562743044 /nfs/dbraw/zinc/74/30/44/562743044.db2.gz ICKLCRKDAVUPDV-UHFFFAOYSA-N -1 2 601.871 5.115 1 0 KKAFLM CCO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)[C@@H](C/C=C(\C)C(=O)[O-])OC(C)=O)[C@@]1(C)CC2 ZINC000095560629 562763095 /nfs/dbraw/zinc/76/30/95/562763095.db2.gz AECSEKNULZXYNZ-NVHUAISHSA-N -1 2 658.873 7.213 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@@H](C)O[P@@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615848 562787571 /nfs/dbraw/zinc/78/75/71/562787571.db2.gz AJJKEMRLEZMXNL-MHDGFJJFSA-N -1 2 844.994 6.385 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@@H](C)O[P@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615848 562787572 /nfs/dbraw/zinc/78/75/72/562787572.db2.gz AJJKEMRLEZMXNL-MHDGFJJFSA-N -1 2 844.994 6.385 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226228 562812953 /nfs/dbraw/zinc/81/29/53/562812953.db2.gz NNNRJAWTWJSDSJ-XMMPIXPASA-N -1 2 548.488 6.654 1 0 KKAFLM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc([P@](=O)([O-])O)cc1 ZINC000103300739 562824953 /nfs/dbraw/zinc/82/49/53/562824953.db2.gz SVCUVORFUQFTPH-UHFFFAOYSA-N -1 2 541.584 7.177 1 0 KKAFLM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1ccc([P@@](=O)([O-])O)cc1 ZINC000103300739 562824954 /nfs/dbraw/zinc/82/49/54/562824954.db2.gz SVCUVORFUQFTPH-UHFFFAOYSA-N -1 2 541.584 7.177 1 0 KKAFLM CN(C)c1nc(N[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)[nH+]c2ccccc21 ZINC000168807267 562851553 /nfs/dbraw/zinc/85/15/53/562851553.db2.gz GPEOXJGBWGMANI-WOVMCDHWSA-N -1 2 602.477 5.306 1 0 KKAFLM COc1ccc(-c2coc3c(c(O)cc([O-])c3-c3cc(-c4cc(O)c5c(=O)cc(O)cc-5o4)ccc3O)c2=O)cc1 ZINC000299839309 562888177 /nfs/dbraw/zinc/88/81/77/562888177.db2.gz XRHJQPMHGOPEKH-UHFFFAOYSA-N -1 2 552.491 5.437 1 0 KKAFLM CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO[P@@](=O)([O-])O)Cc1ccc(OCc2ccccc2)cc1 ZINC000026651962 541109602 /nfs/dbraw/zinc/10/96/02/541109602.db2.gz LIVYNLRHJYRIKB-IAQDJFGCSA-N -1 2 599.749 8.216 1 0 KKAFLM CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](CO[P@](=O)([O-])O)Cc1ccc(OCc2ccccc2)cc1 ZINC000026651962 541109608 /nfs/dbraw/zinc/10/96/08/541109608.db2.gz LIVYNLRHJYRIKB-IAQDJFGCSA-N -1 2 599.749 8.216 1 0 KKAFLM O=C1OC(c2cc(Cl)c([O-])c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2cccc3cccc1c32 ZINC000013477125 561714807 /nfs/dbraw/zinc/71/48/07/561714807.db2.gz WXPVCIIURUJQKM-UHFFFAOYSA-N -1 2 506.168 7.327 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1cccc(Cl)c1 ZINC000013553497 561718469 /nfs/dbraw/zinc/71/84/69/561718469.db2.gz IURYLAQQIAPHTE-HXUWFJFHSA-N -1 2 504.366 5.242 1 0 KKAFLM O=C(c1ccccc1)[C@@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000025988604 561764459 /nfs/dbraw/zinc/76/44/59/561764459.db2.gz YXZIPKWVAWBGPL-NEUDONKMSA-N -1 2 532.523 7.381 1 0 KKAFLM O=C(c1ccccc1)[C@@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000025988604 561764461 /nfs/dbraw/zinc/76/44/61/561764461.db2.gz YXZIPKWVAWBGPL-NEUDONKMSA-N -1 2 532.523 7.381 1 0 KKAFLM NS(=O)(=O)c1ccccc1-c1ccc(C[C@](Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993925 561764922 /nfs/dbraw/zinc/76/49/22/561764922.db2.gz RCYZJMHAZBYKMI-XIFFEERXSA-N -1 2 674.666 6.202 1 0 KKAFLM NS(=O)(=O)c1ccccc1-c1ccc(C[C@](Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993925 561764924 /nfs/dbraw/zinc/76/49/24/561764924.db2.gz RCYZJMHAZBYKMI-XIFFEERXSA-N -1 2 674.666 6.202 1 0 KKAFLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(-c4cc(OC)ccc4-c4cc(O)c5c(=O)cc(OC)cc-5o4)c3o2)cc1 ZINC000026665563 561811154 /nfs/dbraw/zinc/81/11/54/561811154.db2.gz LDDWBTHCKGZOCL-UHFFFAOYSA-N -1 2 580.545 6.043 1 0 KKAFLM C[C@@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(CCOCC(=O)[O-])c3S1 ZINC000038158066 562070027 /nfs/dbraw/zinc/07/00/27/562070027.db2.gz AXHIEUTYFUDEKB-JOCHJYFZSA-N -1 2 599.152 7.664 1 0 KKAFLM O=[P@@]([O-])(O)OCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000044359541 562655482 /nfs/dbraw/zinc/65/54/82/562655482.db2.gz HFFHDPHGORWKBE-UHFFFAOYSA-N -1 2 544.348 6.082 1 0 KKAFLM O=[P@]([O-])(O)OCc1nc2cc(-c3ncccc3C(F)(F)F)ccc2c(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000044359541 562655483 /nfs/dbraw/zinc/65/54/83/562655483.db2.gz HFFHDPHGORWKBE-UHFFFAOYSA-N -1 2 544.348 6.082 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc(C(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679645 562668951 /nfs/dbraw/zinc/66/89/51/562668951.db2.gz ZIUDTBKQKWMUPM-UHFFFAOYSA-N -1 2 539.393 5.043 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NCC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694568 562669512 /nfs/dbraw/zinc/66/95/12/562669512.db2.gz XYKYMHFXRVVCDR-UHFFFAOYSA-N -1 2 581.474 5.608 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049694875 562669935 /nfs/dbraw/zinc/66/99/35/562669935.db2.gz KBTNDCCUHFIUHH-UHFFFAOYSA-N -1 2 541.384 5.102 1 0 KKAFLM NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c3)cc2)ccc1Br ZINC000049807893 562686456 /nfs/dbraw/zinc/68/64/56/562686456.db2.gz ZXMMUMQHUJFSEQ-UHFFFAOYSA-N -1 2 707.296 6.877 1 0 KKAFLM NS(=O)(=O)C(F)(F)c1cc(-c2ccc(CSCc3ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c3)cc2)ccc1Br ZINC000049807893 562686457 /nfs/dbraw/zinc/68/64/57/562686457.db2.gz ZXMMUMQHUJFSEQ-UHFFFAOYSA-N -1 2 707.296 6.877 1 0 KKAFLM O=C1O/C(=C\c2cc(Br)c(O)c(Br)c2)C(c2cc(Br)c([O-])c(Br)c2)=C1Cl ZINC000049902687 562693378 /nfs/dbraw/zinc/69/33/78/562693378.db2.gz QALGWZXDASWFJJ-BASWHVEKSA-N -1 2 630.308 6.696 1 0 KKAFLM CCCC[C@@H](Sc1nc(OCCc2ccc(OC(F)(F)F)cc2)cc(OCCc2ccc(OC(F)(F)F)cc2)n1)C(=O)[O-] ZINC000058548246 562699099 /nfs/dbraw/zinc/69/90/99/562699099.db2.gz PDDCQAHTKIBSGG-JOCHJYFZSA-N -1 2 634.595 7.252 1 0 KKAFLM COC(=O)[C@H](Cc1ccc2c(c1)CO[P@](=O)([O-])O2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)OC(C)(C)C ZINC000095583194 562772847 /nfs/dbraw/zinc/77/28/47/562772847.db2.gz FYIPJXRYFDDMRG-MATHUIJASA-N -1 2 666.664 5.007 1 0 KKAFLM Cc1c2cc(-c3ccccc3)ccc2sc1C(=O)Nc1ccc(N2CCC(COc3cccc(C(=O)[O-])c3)CC2)nc1 ZINC000095586594 562774023 /nfs/dbraw/zinc/77/40/23/562774023.db2.gz XDTMLXBYZKADGG-UHFFFAOYSA-N -1 2 577.706 7.518 1 0 KKAFLM O=c1oc2c(c(O)c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2 ZINC000100764126 562807759 /nfs/dbraw/zinc/80/77/59/562807759.db2.gz SDTMABKCCPYZQD-HHHXNRCGSA-N -1 2 530.646 5.895 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3Cl)c1)C1CC1)CCCCCC2 ZINC000101166606 562809620 /nfs/dbraw/zinc/80/96/20/562809620.db2.gz LUTAJSYBJQSAQW-DEOSSOPVSA-N -1 2 514.043 6.001 1 0 KKAFLM Cc1cccc(Nc2nc(SC(=S)[N-]c3ccccc3)nc(SC(=S)Nc3ccccc3)n2)c1 ZINC000103292541 562824320 /nfs/dbraw/zinc/82/43/20/562824320.db2.gz SFGNQYSPJNERTD-UHFFFAOYSA-N -1 2 520.734 6.902 1 0 KKAFLM C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337477 562860049 /nfs/dbraw/zinc/86/00/49/562860049.db2.gz HGCCTGBLJZCTHL-KDURUIRLSA-N -1 2 672.685 5.352 1 0 KKAFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)[C@@H](C)C3)c(F)c21 ZINC000169337473 562860068 /nfs/dbraw/zinc/86/00/68/562860068.db2.gz NIDLBWNBDFTSSL-IBGZPJMESA-N -1 2 631.632 5.066 1 0 KKAFLM COc1ccc(-c2oc3c(cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3[O-])c2C(=O)c2c(O)cc(O)cc2OC)cc1 ZINC000085611828 291979695 /nfs/dbraw/zinc/97/96/95/291979695.db2.gz PLGOTLHUIJLHAS-UHFFFAOYSA-N -1 2 596.544 5.952 1 0 biogenic,in-vitro KKAFLM O=C([O-])C(=O)N(Cc1ccc(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)s1)Cc1cccc(Cl)c1 ZINC000016052337 561753855 /nfs/dbraw/zinc/75/38/55/561753855.db2.gz VTJWHBBWMSLPBI-UHFFFAOYSA-N -1 2 583.131 5.515 1 0 in-vitro KKAFLM COC(=O)c1ccc([C@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)n2nnc3ccccc32)cc1 ZINC000014953986 561746906 /nfs/dbraw/zinc/74/69/06/561746906.db2.gz GWWTUJWRRCTCSI-ZOJQDHNRSA-N -1 2 603.562 6.535 1 0 KKAFLM COC(=O)c1ccc([C@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)n2nnc3ccccc32)cc1 ZINC000014953986 561746908 /nfs/dbraw/zinc/74/69/08/561746908.db2.gz GWWTUJWRRCTCSI-ZOJQDHNRSA-N -1 2 603.562 6.535 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989073 561764487 /nfs/dbraw/zinc/76/44/87/561764487.db2.gz YJMPYOYPEFGAPW-ACHIHNKUSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989073 561764489 /nfs/dbraw/zinc/76/44/89/561764489.db2.gz YJMPYOYPEFGAPW-ACHIHNKUSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992179 561764799 /nfs/dbraw/zinc/76/47/99/561764799.db2.gz DIGCHRPBTQFUGF-LJAQVGFWSA-N -1 2 547.542 6.668 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@](CCCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025992179 561764800 /nfs/dbraw/zinc/76/48/00/561764800.db2.gz DIGCHRPBTQFUGF-LJAQVGFWSA-N -1 2 547.542 6.668 1 0 KKAFLM O=C(N[C@H](/C=C1\CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)CO[P@](=O)([O-])O)OCC1c2ccccc2-c2ccccc21 ZINC000028961283 561984190 /nfs/dbraw/zinc/98/41/90/561984190.db2.gz TXHBVFNPFKJFNF-LTXCWQKFSA-N -1 2 629.650 5.570 1 0 KKAFLM O=C(N[C@H](/C=C1\CCC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)CO[P@@](=O)([O-])O)OCC1c2ccccc2-c2ccccc21 ZINC000028961283 561984192 /nfs/dbraw/zinc/98/41/92/561984192.db2.gz TXHBVFNPFKJFNF-LTXCWQKFSA-N -1 2 629.650 5.570 1 0 KKAFLM O=C(CCCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000029050829 561994196 /nfs/dbraw/zinc/99/41/96/561994196.db2.gz UGQVQKWFSUKLCH-UHFFFAOYSA-N -1 2 629.925 5.895 1 0 KKAFLM O=C(CCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000029050965 561994387 /nfs/dbraw/zinc/99/43/87/561994387.db2.gz AMXAFWSAHLOCIL-UHFFFAOYSA-N -1 2 615.898 5.505 1 0 KKAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2cccc(OCCOc3cc(C(=O)[O-])ccc3OCCn3cc[nH+]c3)c2)O[C@@H]1c1ccccc1O ZINC000029392550 562017703 /nfs/dbraw/zinc/01/77/03/562017703.db2.gz YNDBUSZDPMNZOU-UMRUFFLZSA-N -1 2 658.704 6.038 1 0 KKAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccccc2OCCOc2cc(C(=O)[O-])ccc2OCCn2cc[nH+]c2)O[C@@H]1c1ccccc1O ZINC000029392547 562017726 /nfs/dbraw/zinc/01/77/26/562017726.db2.gz GJSZDERTNPFMPW-AZJUMMGDSA-N -1 2 658.704 6.038 1 0 KKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4cccc(C(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2n1 ZINC000034820300 562043571 /nfs/dbraw/zinc/04/35/71/562043571.db2.gz CMUAPQGSEOWGFL-UHFFFAOYSA-N -1 2 511.500 6.033 1 0 KKAFLM C[C@@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(COCC(=O)[O-])c3S1 ZINC000038158068 562070038 /nfs/dbraw/zinc/07/00/38/562070038.db2.gz XDYISNUSWJMQEY-OAQYLSRUSA-N -1 2 585.125 7.622 1 0 KKAFLM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1 ZINC000049679642 562668966 /nfs/dbraw/zinc/66/89/66/562668966.db2.gz YCVNCIQWEODZQW-UHFFFAOYSA-N -1 2 571.866 5.925 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)[O-])CCCC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082164900 562741316 /nfs/dbraw/zinc/74/13/16/562741316.db2.gz MTOSOHXMCDMPRR-UHFFFAOYSA-N -1 2 635.566 7.021 1 0 KKAFLM Cc1cc(C)c(C(C)(C)CC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@H](C)c3ccccc3)c3ccccc32)c(O[P@@](=O)([O-])O)c1 ZINC000095540342 562755689 /nfs/dbraw/zinc/75/56/89/562755689.db2.gz NGYHTTLOUTUGOJ-WXTZLZKPSA-N -1 2 779.827 8.589 1 0 KKAFLM Cc1cc(C)c(C(C)(C)CC(=O)n2cc(C[C@@](C)(NC(=O)OCc3cc4ccccc4o3)C(=O)N[C@H](C)c3ccccc3)c3ccccc32)c(O[P@](=O)([O-])O)c1 ZINC000095540342 562755690 /nfs/dbraw/zinc/75/56/90/562755690.db2.gz NGYHTTLOUTUGOJ-WXTZLZKPSA-N -1 2 779.827 8.589 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)O[P@@](=O)([O-])O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccccc4)nc23)cc1OC ZINC000095547912 562758982 /nfs/dbraw/zinc/75/89/82/562758982.db2.gz XLFBRGRVUULXNF-XZOQPEGZSA-N -1 2 807.802 5.637 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)O[P@](=O)([O-])O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccccc4)nc23)cc1OC ZINC000095547912 562758983 /nfs/dbraw/zinc/75/89/83/562758983.db2.gz XLFBRGRVUULXNF-XZOQPEGZSA-N -1 2 807.802 5.637 1 0 KKAFLM Cc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc32)c2cc(Cl)ccc2n1CC(=O)[O-] ZINC000095560646 562763088 /nfs/dbraw/zinc/76/30/88/562763088.db2.gz JWMGFDIZFPPEGE-UHFFFAOYSA-N -1 2 522.388 5.797 1 0 KKAFLM CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)[N-]c2ncns2)cc1Cl ZINC000095583208 562772826 /nfs/dbraw/zinc/77/28/26/562772826.db2.gz MVALOTQPMHWVFP-UHFFFAOYSA-N -1 2 508.000 5.542 1 0 KKAFLM O=c1oc2c(c(O)c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2 ZINC000100764123 562807751 /nfs/dbraw/zinc/80/77/51/562807751.db2.gz SDTMABKCCPYZQD-MHZLTWQESA-N -1 2 530.646 5.895 1 0 KKAFLM O=C([N-]S(=O)(=O)c1ccc(-n2nc3c(c2-c2cccs2)Cc2ccccc2-3)cc1)NC1CCCCC1 ZINC000103276982 562823244 /nfs/dbraw/zinc/82/32/44/562823244.db2.gz XLUBDOGELRJOOC-UHFFFAOYSA-N -1 2 518.664 5.493 1 0 KKAFLM Cc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(C)cc3)n2)cc1 ZINC000103289855 562824109 /nfs/dbraw/zinc/82/41/09/562824109.db2.gz RYPLFVNQGJNNFA-UHFFFAOYSA-N -1 2 548.788 7.519 1 0 KKAFLM CCOc1ccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc(OCC)cc3)n2)cc1 ZINC000103293925 562824367 /nfs/dbraw/zinc/82/43/67/562824367.db2.gz DFLGVVHVIBEDTA-UHFFFAOYSA-N -1 2 608.840 7.699 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(O[P@](=O)([O-])O)cc1 ZINC000118363869 562830241 /nfs/dbraw/zinc/83/02/41/562830241.db2.gz VDQGWSJTSFBUOM-UHFFFAOYSA-N -1 2 582.593 7.857 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)oc1Cc1ccc(O[P@@](=O)([O-])O)cc1 ZINC000118363869 562830242 /nfs/dbraw/zinc/83/02/42/562830242.db2.gz VDQGWSJTSFBUOM-UHFFFAOYSA-N -1 2 582.593 7.857 1 0 KKAFLM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc([P@@](=O)([O-])O)ccc43)s2)c1 ZINC000141953702 562833856 /nfs/dbraw/zinc/83/38/56/562833856.db2.gz PZKZIBJVXYPHOW-XMMPIXPASA-N -1 2 562.510 5.046 1 0 KKAFLM Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc([C@@]3(O)CCCc4cc([P@](=O)([O-])O)ccc43)s2)c1 ZINC000141953702 562833857 /nfs/dbraw/zinc/83/38/57/562833857.db2.gz PZKZIBJVXYPHOW-XMMPIXPASA-N -1 2 562.510 5.046 1 0 KKAFLM CS(=O)(=O)Nc1ccc(-c2nsc(NC(=O)N(CCC(c3ccc(F)cc3)c3ccc(F)cc3)CC[NH+]3CCOCC3)n2)cc1 ZINC000150599813 562847051 /nfs/dbraw/zinc/84/70/51/562847051.db2.gz LJNBVCGYZCGUJY-UHFFFAOYSA-N -1 2 656.781 5.243 1 0 KKAFLM C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)N1CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337478 562860110 /nfs/dbraw/zinc/86/01/10/562860110.db2.gz HGCCTGBLJZCTHL-OALUTQOASA-N -1 2 672.685 5.352 1 0 KKAFLM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)[O-])C2)c2ccccc12 ZINC000653822837 562914211 /nfs/dbraw/zinc/91/42/11/562914211.db2.gz PPNHEBZGMPVYOZ-OAHLLOKOSA-N -1 2 501.029 5.728 1 0 KKAFLM O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nnc3c(Cl)cc(C(F)(F)F)cn23)c([S-])cc1Cl ZINC000001663288 561679339 /nfs/dbraw/zinc/67/93/39/561679339.db2.gz OLTBQEDLKGFSTL-UHFFFAOYSA-N -1 2 596.827 6.050 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccccc1Cl ZINC000013553496 561718453 /nfs/dbraw/zinc/71/84/53/561718453.db2.gz OGNVEEJECPQOFF-FQEVSTJZSA-N -1 2 504.366 5.242 1 0 KKAFLM COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)n2nnc3ccccc32)cc1 ZINC000014953982 561746911 /nfs/dbraw/zinc/74/69/11/561746911.db2.gz GWWTUJWRRCTCSI-AOCUTKQBSA-N -1 2 603.562 6.535 1 0 in-vitro KKAFLM COC(=O)c1ccc([C@@](C/C=C/c2ccccc2)(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)n2nnc3ccccc32)cc1 ZINC000014953982 561746913 /nfs/dbraw/zinc/74/69/13/561746913.db2.gz GWWTUJWRRCTCSI-AOCUTKQBSA-N -1 2 603.562 6.535 1 0 in-vitro KKAFLM CC(C)/C=C\C[C@H](C)[C@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1O ZINC000026723970 561815702 /nfs/dbraw/zinc/81/57/02/561815702.db2.gz JQSWEFWOIVHEJE-QGJDHNBQSA-N -1 2 663.407 5.891 1 0 KKAFLM [O-]c1c(Br)c(O)c(Br)cc1Cc1cc(Br)c(O)c(Br)c1O ZINC000028979757 561988290 /nfs/dbraw/zinc/98/82/90/561988290.db2.gz RDBMXGBCWNDMST-UHFFFAOYSA-N -1 2 547.819 5.150 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(C3(C(=O)[O-])CC3)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073197647 562735409 /nfs/dbraw/zinc/73/54/09/562735409.db2.gz MQKUTZRTCAYVKH-UHFFFAOYSA-N -1 2 607.512 6.241 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082157319 562740884 /nfs/dbraw/zinc/74/08/84/562740884.db2.gz KRRFOAWRAATFFZ-UHFFFAOYSA-N -1 2 587.428 6.022 1 0 KKAFLM C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O ZINC000095600768 562779225 /nfs/dbraw/zinc/77/92/25/562779225.db2.gz QYDRUHXYGFHOMI-MVYHEMRASA-N -1 2 626.628 5.137 1 0 KKAFLM C[NH+](CCOC(=O)CCCCCC(=O)OCC[N@@H+](C)CCn1nc2c3c1cccc3C(=O)c1c(Cl)cccc1-2)CCn1[nH]c2c3c(c(=O)c4cccc1c4-2)=C(Cl)CC=C3 ZINC000095615980 562787699 /nfs/dbraw/zinc/78/76/99/562787699.db2.gz LYFVNBVFJKZHQF-LJTBLCAVSA-N -1 2 837.805 7.440 1 0 KKAFLM Cc1cccc([N-]C(=S)Sc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3cccc(C)c3)n2)c1 ZINC000103289853 562824114 /nfs/dbraw/zinc/82/41/14/562824114.db2.gz UMMZGOYQWINZFL-UHFFFAOYSA-N -1 2 548.788 7.519 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000220413657 562878460 /nfs/dbraw/zinc/87/84/60/562878460.db2.gz FPYAOAVHVBFNRA-CQECLMBNSA-N -1 2 556.640 5.496 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1CCCCc1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000220413657 562878461 /nfs/dbraw/zinc/87/84/61/562878461.db2.gz FPYAOAVHVBFNRA-CQECLMBNSA-N -1 2 556.640 5.496 1 0 KKAFLM CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3cccc(C[NH+](CC(=O)[O-])CC(=O)[O-])n3)cc2)[C@H]1O ZINC000003985314 561692768 /nfs/dbraw/zinc/69/27/68/561692768.db2.gz UCWUQUQHOIMNAY-LQFQNGICSA-N -1 2 695.879 5.345 1 0 KKAFLM O=[P@@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1 ZINC000027553930 561868791 /nfs/dbraw/zinc/86/87/91/561868791.db2.gz TUPJIGTXAYPCTF-IGKIAQTJSA-N -1 2 527.521 5.262 1 0 KKAFLM O=[P@]([O-])(O)[C@@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1 ZINC000027553930 561868792 /nfs/dbraw/zinc/86/87/92/561868792.db2.gz TUPJIGTXAYPCTF-IGKIAQTJSA-N -1 2 527.521 5.262 1 0 KKAFLM O=[P@@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1 ZINC000027553933 561868803 /nfs/dbraw/zinc/86/88/03/561868803.db2.gz TUPJIGTXAYPCTF-RPLLCQBOSA-N -1 2 527.521 5.262 1 0 KKAFLM O=[P@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nn[nH]n1 ZINC000027553933 561868804 /nfs/dbraw/zinc/86/88/04/561868804.db2.gz TUPJIGTXAYPCTF-RPLLCQBOSA-N -1 2 527.521 5.262 1 0 KKAFLM O=C([O-])[C@@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cccc1Cl)C1CCCCC1 ZINC000040391170 562073567 /nfs/dbraw/zinc/07/35/67/562073567.db2.gz SYEKIFOUPHJXCG-QFIPXVFZSA-N -1 2 514.409 6.554 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc([C@H](C)C(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679455 562668894 /nfs/dbraw/zinc/66/88/94/562668894.db2.gz CBFAHUUVLLYQRP-AWEZNQCLSA-N -1 2 537.421 5.524 1 0 KKAFLM CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1 ZINC000049679920 562669059 /nfs/dbraw/zinc/66/90/59/562669059.db2.gz DUEQEGQPLTWCTB-UHFFFAOYSA-N -1 2 591.391 5.982 1 0 KKAFLM O=c1cc(O)n(-c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)[n-]1 ZINC000058599310 562700821 /nfs/dbraw/zinc/70/08/21/562700821.db2.gz GOYZBFZYBDZQGE-UHFFFAOYSA-N -1 2 554.198 5.186 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000073276007 562737326 /nfs/dbraw/zinc/73/73/26/562737326.db2.gz IIMAFQLKHKJWMF-UHFFFAOYSA-N -1 2 581.474 5.752 1 0 KKAFLM O=C([O-])Cc1ccc(Oc2ccc(C(=O)NC3CC3)cc2NS(=O)(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000073291946 562737496 /nfs/dbraw/zinc/73/74/96/562737496.db2.gz NAKQTJSHKSEEQR-UHFFFAOYSA-N -1 2 569.850 5.759 1 0 KKAFLM Cc1cnn(C(C)(C)C)c1-c1cc(C)ccc1Oc1ccc(S(=O)(=O)[N-]c2nccs2)cc1F ZINC000095583663 562772997 /nfs/dbraw/zinc/77/29/97/562772997.db2.gz IAHXOEHPLUOICI-UHFFFAOYSA-N -1 2 500.621 6.111 1 0 KKAFLM Cc1nsc([N-]S(=O)(=O)c2cc(Cl)c(Oc3ccc(Cl)cc3-c3ccnn3C)cc2F)n1 ZINC000095583742 562773029 /nfs/dbraw/zinc/77/30/29/562773029.db2.gz XJNLUNCHQSLQIA-UHFFFAOYSA-N -1 2 514.391 5.286 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@H](C)O[P@@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615849 562787566 /nfs/dbraw/zinc/78/75/66/562787566.db2.gz AJJKEMRLEZMXNL-KWIOKQCHSA-N -1 2 844.994 6.385 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[C@H](C)O[P@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095615849 562787567 /nfs/dbraw/zinc/78/75/67/562787567.db2.gz AJJKEMRLEZMXNL-KWIOKQCHSA-N -1 2 844.994 6.385 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764112 562807681 /nfs/dbraw/zinc/80/76/81/562807681.db2.gz ZHDQDBCUXNMPJB-QFIPXVFZSA-N -1 2 582.933 7.307 1 0 KKAFLM O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)CC3)c(F)cc2c1=O ZINC000169337461 562860025 /nfs/dbraw/zinc/86/00/25/562860025.db2.gz XCHKSCLXRLJCJA-UHFFFAOYSA-N -1 2 681.648 5.353 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccccc1Cl ZINC000013553495 561718435 /nfs/dbraw/zinc/71/84/35/561718435.db2.gz OGNVEEJECPQOFF-HXUWFJFHSA-N -1 2 504.366 5.242 1 0 KKAFLM CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1 ZINC000016052413 561753882 /nfs/dbraw/zinc/75/38/82/561753882.db2.gz VZMMUQFHUUOVEM-KAYWLYCHSA-N -1 2 576.640 6.453 1 0 in-vitro KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953995 561746851 /nfs/dbraw/zinc/74/68/51/561746851.db2.gz DZAZPBQYQDQTEN-HZUPSRCKSA-N -1 2 545.526 6.748 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953995 561746853 /nfs/dbraw/zinc/74/68/53/561746853.db2.gz DZAZPBQYQDQTEN-HZUPSRCKSA-N -1 2 545.526 6.748 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997489 561765185 /nfs/dbraw/zinc/76/51/85/561765185.db2.gz QYFIFOCIAJOQNA-UUWRZZSWSA-N -1 2 625.612 7.466 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997489 561765188 /nfs/dbraw/zinc/76/51/88/561765188.db2.gz QYFIFOCIAJOQNA-UUWRZZSWSA-N -1 2 625.612 7.466 1 0 KKAFLM CC(C)(C)OC(=O)N[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259754 561775319 /nfs/dbraw/zinc/77/53/19/561775319.db2.gz RVZHXPNDDJEABB-FTJBHMTQSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)(C)OC(=O)N[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026259754 561775320 /nfs/dbraw/zinc/77/53/20/561775320.db2.gz RVZHXPNDDJEABB-FTJBHMTQSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)/C=C\C[C@H](C)[C@@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1O ZINC000026723983 561815729 /nfs/dbraw/zinc/81/57/29/561815729.db2.gz JQSWEFWOIVHEJE-NFFHBYQMSA-N -1 2 663.407 5.891 1 0 KKAFLM Cc1cc2[nH+]c(N3CCCC[C@H]3CO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045358765 562662018 /nfs/dbraw/zinc/66/20/18/562662018.db2.gz MKCOGJXGVYBNSX-QFIPXVFZSA-N -1 2 505.703 6.188 1 0 KKAFLM Cc1cc2[nH+]c(N3CCCC[C@@H]3CO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C ZINC000045358763 562662026 /nfs/dbraw/zinc/66/20/26/562662026.db2.gz MKCOGJXGVYBNSX-JOCHJYFZSA-N -1 2 505.703 6.188 1 0 KKAFLM S=C([N-]c1ccccc1SCCCSc1ccccc1NC(=S)Nc1ccccc1)Nc1ccccc1 ZINC000049867537 562689548 /nfs/dbraw/zinc/68/95/48/562689548.db2.gz WESCDPYRGINMDY-UHFFFAOYSA-N -1 2 560.839 8.579 1 0 KKAFLM S=C([N-]c1ccccc1SCCSc1ccccc1NC(=S)Nc1ccccc1)Nc1ccccc1 ZINC000049878614 562690751 /nfs/dbraw/zinc/69/07/51/562690751.db2.gz VRIQKTBDJFQATJ-UHFFFAOYSA-N -1 2 546.812 8.189 1 0 KKAFLM CCC(c1c([O-])c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c1O)c1c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c1O ZINC000073311637 562737861 /nfs/dbraw/zinc/73/78/61/562737861.db2.gz LZUSQXDERFSRCW-UHFFFAOYSA-N -1 2 628.759 7.377 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc3c(c2)OC[C@H]3CC(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073390235 562738557 /nfs/dbraw/zinc/73/85/57/562738557.db2.gz VAKABXSYVOUWBA-QGZVFWFLSA-N -1 2 593.485 6.067 1 0 KKAFLM CCCCNC(=O)c1ccc(Sc2ccc(CC(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154668 562740383 /nfs/dbraw/zinc/74/03/83/562740383.db2.gz CGTNCTAAYPNSDW-UHFFFAOYSA-N -1 2 567.516 6.102 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(CO[P@@](=O)([O-])O)cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000095608235 562783439 /nfs/dbraw/zinc/78/34/39/562783439.db2.gz HWQWRDCPBHSHCR-ZCQGCHJCSA-N -1 2 783.727 6.901 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn(C(=O)OCOC(=O)c2ccc(CO[P@](=O)([O-])O)cc2)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000095608235 562783440 /nfs/dbraw/zinc/78/34/40/562783440.db2.gz HWQWRDCPBHSHCR-ZCQGCHJCSA-N -1 2 783.727 6.901 1 0 KKAFLM O=C([O-])c1ccc(Oc2ccccc2C(F)(F)F)cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000103247477 562819975 /nfs/dbraw/zinc/81/99/75/562819975.db2.gz VAIJOJWYOYWYGN-UHFFFAOYSA-N -1 2 522.320 5.821 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)sc1Cc1ccc(O[P@](=O)([O-])O)cc1 ZINC000118367765 562830269 /nfs/dbraw/zinc/83/02/69/562830269.db2.gz LZVCYCUWJCYFFM-UHFFFAOYSA-N -1 2 548.601 7.172 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)sc1Cc1ccc(O[P@@](=O)([O-])O)cc1 ZINC000118367765 562830270 /nfs/dbraw/zinc/83/02/70/562830270.db2.gz LZVCYCUWJCYFFM-UHFFFAOYSA-N -1 2 548.601 7.172 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996672 561765043 /nfs/dbraw/zinc/76/50/43/561765043.db2.gz VVHNEMAMQJWZGQ-HHHXNRCGSA-N -1 2 598.384 6.650 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025996672 561765045 /nfs/dbraw/zinc/76/50/45/561765045.db2.gz VVHNEMAMQJWZGQ-HHHXNRCGSA-N -1 2 598.384 6.650 1 0 KKAFLM CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(O[P@@](=O)([O-])O)cc3)cc21 ZINC000026737055 561817664 /nfs/dbraw/zinc/81/76/64/561817664.db2.gz CBAHHMKDROBUSP-MUUNZHRXSA-N -1 2 588.582 5.531 1 0 KKAFLM CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(O[P@](=O)([O-])O)cc3)cc21 ZINC000026737055 561817666 /nfs/dbraw/zinc/81/76/66/561817666.db2.gz CBAHHMKDROBUSP-MUUNZHRXSA-N -1 2 588.582 5.531 1 0 KKAFLM Cc1cc(S(=O)(=O)[N-]c2nc3ccccc3nc2-c2ccc(Br)cc2)c(S)cc1Cl ZINC000027312980 561851092 /nfs/dbraw/zinc/85/10/92/561851092.db2.gz BEVRGOFZBVSKHW-UHFFFAOYSA-N -1 2 520.861 6.111 1 0 KKAFLM C[C@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(CCOCC(=O)[O-])c3S1 ZINC000038158067 562070012 /nfs/dbraw/zinc/07/00/12/562070012.db2.gz AXHIEUTYFUDEKB-QFIPXVFZSA-N -1 2 599.152 7.664 1 0 KKAFLM COc1ccc(-c2cc(=O)c3c(O)c(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)c([O-])cc3o2)cc1 ZINC000085491587 560075214 /nfs/dbraw/zinc/07/52/14/560075214.db2.gz JLHZOLWNLOEMKU-UHFFFAOYSA-N -1 2 552.491 5.857 1 0 biogenic,in-vitro KKAFLM O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 ZINC000044351229 562654510 /nfs/dbraw/zinc/65/45/10/562654510.db2.gz GLCBTKMXGYMXNQ-UHFFFAOYSA-N -1 2 544.819 5.400 1 0 KKAFLM O=C(N[C@@H](CO[P@](=O)([O-])O)Cc1ccccc1)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1 ZINC000049670176 562668225 /nfs/dbraw/zinc/66/82/25/562668225.db2.gz MFFCCSRABYHCPY-VTIYRKAUSA-N -1 2 636.726 6.229 1 0 KKAFLM O=C(N[C@@H](CO[P@@](=O)([O-])O)Cc1ccccc1)N1CCCC[C@H]1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1 ZINC000049670176 562668226 /nfs/dbraw/zinc/66/82/26/562668226.db2.gz MFFCCSRABYHCPY-VTIYRKAUSA-N -1 2 636.726 6.229 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OCC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049680051 562669086 /nfs/dbraw/zinc/66/90/86/562669086.db2.gz ZICXFSRKEBMUAN-UHFFFAOYSA-N -1 2 567.447 5.362 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000073292582 562737556 /nfs/dbraw/zinc/73/75/56/562737556.db2.gz RCNPFBDHHONVRW-UHFFFAOYSA-N -1 2 581.474 5.752 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc3c(ccn3CC(=O)[O-])c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155093 562740431 /nfs/dbraw/zinc/74/04/31/562740431.db2.gz WPAOLAILIROHNR-UHFFFAOYSA-N -1 2 590.485 6.156 1 0 KKAFLM CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc21)[C@@H](C)O[P@@](=O)([O-])O)C(C)C)C(=O)N(C)c1ccccn1 ZINC000095536941 562754276 /nfs/dbraw/zinc/75/42/76/562754276.db2.gz QXRMTFPGHOQCKL-UWBRHEQDSA-N -1 2 839.968 5.269 1 0 KKAFLM CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc21)[C@@H](C)O[P@](=O)([O-])O)C(C)C)C(=O)N(C)c1ccccn1 ZINC000095536941 562754277 /nfs/dbraw/zinc/75/42/77/562754277.db2.gz QXRMTFPGHOQCKL-UWBRHEQDSA-N -1 2 839.968 5.269 1 0 KKAFLM CCOc1ccc2nc(Sc3ccc([N-]S(=O)(=O)c4cc(Cl)cc(Cl)c4OS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1 ZINC000095544635 562757745 /nfs/dbraw/zinc/75/77/45/562757745.db2.gz UWIVQQLNASJYQV-UHFFFAOYSA-N -1 2 752.528 8.734 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O[P@@](=O)([O-])O)nc23)cc1OC ZINC000095547914 562758986 /nfs/dbraw/zinc/75/89/86/562758986.db2.gz XLFBRGRVUULXNF-GOTSBHOMSA-N -1 2 807.802 5.637 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O[P@](=O)([O-])O)nc23)cc1OC ZINC000095547914 562758987 /nfs/dbraw/zinc/75/89/87/562758987.db2.gz XLFBRGRVUULXNF-GOTSBHOMSA-N -1 2 807.802 5.637 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169190 562809624 /nfs/dbraw/zinc/80/96/24/562809624.db2.gz QOQHQOWCJPWZGO-DEOSSOPVSA-N -1 2 547.595 6.366 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2c(cc(C)n2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000117752697 562829835 /nfs/dbraw/zinc/82/98/35/562829835.db2.gz YGYUHZBBVZHLKU-UHFFFAOYSA-N -1 2 549.432 6.022 1 0 KKAFLM COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NS(=O)(=O)c2ccc(-c3ccsc3)cc2)cc1F ZINC000169345210 562861547 /nfs/dbraw/zinc/86/15/47/562861547.db2.gz OYZHDWUFYBWZDO-UHFFFAOYSA-N -1 2 662.809 6.720 1 0 KKAFLM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3ccccc3F)cccc2C1=O ZINC000299829107 562884753 /nfs/dbraw/zinc/88/47/53/562884753.db2.gz HPZCAUDECURKAW-NXMSCROESA-N -1 2 666.650 5.122 1 0 KKAFLM CCCc1c(OCCCn2ccc3c2cccc3OC(C)(C)C(=O)[O-])ccc2cc(C(=O)c3ccccc3)ccc21 ZINC000016052148 561753867 /nfs/dbraw/zinc/75/38/67/561753867.db2.gz PTLLEIWUBIYUFA-UHFFFAOYSA-N -1 2 549.667 7.689 1 0 in-vitro KKAFLM CC(C)/C=C\C[C@@H](C)[C@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1O ZINC000026723962 561815696 /nfs/dbraw/zinc/81/56/96/561815696.db2.gz JQSWEFWOIVHEJE-RAYOUHQQSA-N -1 2 663.407 5.891 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc([C@@H](C)C(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049679454 562668882 /nfs/dbraw/zinc/66/88/82/562668882.db2.gz CBFAHUUVLLYQRP-CQSZACIVSA-N -1 2 537.421 5.524 1 0 KKAFLM CCNC(=O)c1ccc(Oc2ccc(CCC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000049680174 562669145 /nfs/dbraw/zinc/66/91/45/562669145.db2.gz YHHQAANNJRMXTM-UHFFFAOYSA-N -1 2 567.447 5.362 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694420 562669336 /nfs/dbraw/zinc/66/93/36/562669336.db2.gz MAVCEHSKERKECU-UHFFFAOYSA-N -1 2 579.458 5.505 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)c1 ZINC000073276010 562737313 /nfs/dbraw/zinc/73/73/13/562737313.db2.gz UVPLLAVUYALVGI-UHFFFAOYSA-N -1 2 615.026 6.118 1 0 KKAFLM CCCc1cc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n[nH]1 ZINC000082152039 562740004 /nfs/dbraw/zinc/74/00/04/562740004.db2.gz QJTJQXIBBHMOBJ-UHFFFAOYSA-N -1 2 590.485 6.565 1 0 KKAFLM CCCCNC(=O)c1ccc([S@](=O)c2ccc(CC(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154676 562740407 /nfs/dbraw/zinc/74/04/07/562740407.db2.gz WJLOINQGTFZTCP-BHVANESWSA-N -1 2 583.515 5.118 1 0 KKAFLM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000095602945 562780314 /nfs/dbraw/zinc/78/03/14/562780314.db2.gz KFJRGDHMHXSEAV-XPWYKWPQSA-N -1 2 564.811 7.681 1 0 KKAFLM Cc1noc(-c2ccc([C@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)[P@@](=O)([O-])O)cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210478 562792737 /nfs/dbraw/zinc/79/27/37/562792737.db2.gz PESRLXVHZYZSRI-GBMFXBNPSA-N -1 2 632.575 7.878 1 0 KKAFLM Cc1noc(-c2ccc([C@](C/C=C/c3ccccc3)(Cc3ccc(C(F)(F)[P@](=O)([O-])O)cc3)C(=O)c3ccc(F)cc3)cc2)n1 ZINC000096210478 562792738 /nfs/dbraw/zinc/79/27/38/562792738.db2.gz PESRLXVHZYZSRI-GBMFXBNPSA-N -1 2 632.575 7.878 1 0 KKAFLM Cc1ccc(-n2ncnc2-c2nc3ccccc3nc2NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2[S-])cc1 ZINC000098084871 562805727 /nfs/dbraw/zinc/80/57/27/562805727.db2.gz XHSSOSLCJMARSO-UHFFFAOYSA-N -1 2 628.139 6.181 1 0 KKAFLM Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccc(OC[P@@](=O)([O-])O)cc2)N(CCc2c[nH]c3ccccc23)C(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC000150603632 562847474 /nfs/dbraw/zinc/84/74/74/562847474.db2.gz MCOWYUIJBDATBV-HKBQPEDESA-N -1 2 849.491 6.195 1 0 KKAFLM Cc1ccc(S(=O)(=O)CNC(=O)[C@H](c2ccc(OC[P@](=O)([O-])O)cc2)N(CCc2c[nH]c3ccccc23)C(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC000150603632 562847475 /nfs/dbraw/zinc/84/74/75/562847475.db2.gz MCOWYUIJBDATBV-HKBQPEDESA-N -1 2 849.491 6.195 1 0 KKAFLM C[C@@H](C(=O)[O-])N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NS(=O)(=O)c3cccc(F)c3)cccc2C1=O ZINC000299840534 562888559 /nfs/dbraw/zinc/88/85/59/562888559.db2.gz VHLWQPJBCUBHAU-FUMQJTLXSA-N -1 2 666.650 5.122 1 0 KKAFLM CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)n(C)c(-c3ncc(Cl)cn3)c4C3CCCC3)CCC2)ccc1/C=C/C(=O)OCO[P@@](=O)([O-])O ZINC000299842507 562888919 /nfs/dbraw/zinc/88/89/19/562888919.db2.gz HKYQAWRIGAFTQM-SDNWHVSQSA-N -1 2 752.161 6.259 1 0 KKAFLM CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(c3)n(C)c(-c3ncc(Cl)cn3)c4C3CCCC3)CCC2)ccc1/C=C/C(=O)OCO[P@](=O)([O-])O ZINC000299842507 562888920 /nfs/dbraw/zinc/88/89/20/562888920.db2.gz HKYQAWRIGAFTQM-SDNWHVSQSA-N -1 2 752.161 6.259 1 0 KKAFLM CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1 ZINC000299853743 562891233 /nfs/dbraw/zinc/89/12/33/562891233.db2.gz PCYLEFFJTKIWON-UHFFFAOYSA-N -1 2 625.502 5.731 1 0 KKAFLM O=C([O-])CCCn1cc(C(=O)O)c(=O)c2c(/C=C/c3ccc(OCCCCOc4ccccc4)cc3)cccc21 ZINC000299859196 562892656 /nfs/dbraw/zinc/89/26/56/562892656.db2.gz FKMWHFNAFDBNRL-DTQAZKPQSA-N -1 2 541.600 5.973 1 0 KKAFLM O=C([O-])c1ccc2[nH]c(=NCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)sc2c1 ZINC000473154543 562902213 /nfs/dbraw/zinc/90/22/13/562902213.db2.gz IHYPYGQLWRZCEJ-UHFFFAOYSA-N -1 2 502.548 5.167 1 0 KKAFLM COc1ccc2cc1-c1cc(cc(Cl)c1O)/C=C\c1c(Cl)cc(c(O)c1Cl)-c1cc(Cl)c([O-])c(Cl)c1CC2 ZINC000085947369 565171023 /nfs/dbraw/zinc/17/10/23/565171023.db2.gz ASWYDFIYBFEIEB-UTCJRWHESA-N -1 2 608.732 9.682 1 0 biogenic,in-vitro KKAFLM CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccc(C(=O)[O-])cc2C(=O)[O-])cc1 ZINC000003940105 561689229 /nfs/dbraw/zinc/68/92/29/561689229.db2.gz FXAQPYPJFQRSMT-UHFFFAOYSA-N -1 2 558.638 6.963 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1cccc(Cl)c1 ZINC000013553498 561718457 /nfs/dbraw/zinc/71/84/57/561718457.db2.gz IURYLAQQIAPHTE-FQEVSTJZSA-N -1 2 504.366 5.242 1 0 KKAFLM O=C([O-])c1cccc(S(=O)(=O)Nc2cccc([C@@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)c1 ZINC000013761640 561727977 /nfs/dbraw/zinc/72/79/77/561727977.db2.gz AOYXHSKLMZDHPN-DEOSSOPVSA-N -1 2 523.607 5.045 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989057 561764435 /nfs/dbraw/zinc/76/44/35/561764435.db2.gz YJMPYOYPEFGAPW-AJQTZOPKSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc([C@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989057 561764437 /nfs/dbraw/zinc/76/44/37/561764437.db2.gz YJMPYOYPEFGAPW-AJQTZOPKSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989065 561764466 /nfs/dbraw/zinc/76/44/66/561764466.db2.gz YJMPYOYPEFGAPW-ROJLCIKYSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989065 561764468 /nfs/dbraw/zinc/76/44/68/561764468.db2.gz YJMPYOYPEFGAPW-ROJLCIKYSA-N -1 2 649.598 6.927 1 0 KKAFLM CCCCCCc1cnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)s1 ZINC000026397802 561787564 /nfs/dbraw/zinc/78/75/64/561787564.db2.gz JOMYGHSZNBWZSV-NSOVKSMOSA-N -1 2 612.689 5.366 1 0 KKAFLM CCCCCCc1cnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)s1 ZINC000026397802 561787565 /nfs/dbraw/zinc/78/75/65/561787565.db2.gz JOMYGHSZNBWZSV-NSOVKSMOSA-N -1 2 612.689 5.366 1 0 KKAFLM CCCCN(C(=O)c1ccc(O[P@@](=O)([O-])O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1 ZINC000028767362 561959973 /nfs/dbraw/zinc/95/99/73/561959973.db2.gz BPHNPOZUYZOHIY-UHFFFAOYSA-N -1 2 665.647 5.221 1 0 KKAFLM CCCCN(C(=O)c1ccc(O[P@](=O)([O-])O)cc1)c1ccc2ncn(Cc3ccc(-c4ccccc4-c4nnnn4C)cc3)c(=O)c2c1 ZINC000028767362 561959975 /nfs/dbraw/zinc/95/99/75/561959975.db2.gz BPHNPOZUYZOHIY-UHFFFAOYSA-N -1 2 665.647 5.221 1 0 KKAFLM CC(C)C[C@@H](CO[P@@](=O)([O-])O)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 ZINC000028900443 561979790 /nfs/dbraw/zinc/97/97/90/561979790.db2.gz URBSADOTZCZIKV-IBGZPJMESA-N -1 2 524.341 5.371 1 0 KKAFLM CC(C)C[C@@H](CO[P@](=O)([O-])O)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1 ZINC000028900443 561979792 /nfs/dbraw/zinc/97/97/92/561979792.db2.gz URBSADOTZCZIKV-IBGZPJMESA-N -1 2 524.341 5.371 1 0 KKAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCCCCCOc3cc(C(=O)[O-])ccc3OCCn3cc[nH+]c3)cc2)O[C@@H]1c1ccccc1O ZINC000029345071 562016036 /nfs/dbraw/zinc/01/60/36/562016036.db2.gz PXMQCSAQPXPONH-KFDCOWKXSA-N -1 2 714.812 7.598 1 0 KKAFLM O=C([O-])CC/C=C\C[C@@H]1CO[C@H](c2ccc(OCCOc3cc(C(=O)[O-])ccc3OCCn3cc[nH+]c3)cc2)O[C@@H]1c1ccccc1O ZINC000029391643 562017549 /nfs/dbraw/zinc/01/75/49/562017549.db2.gz QRKNGOQXWVGSHX-UMRUFFLZSA-N -1 2 658.704 6.038 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn([P@@](=O)([O-])O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000043628078 562650387 /nfs/dbraw/zinc/65/03/87/562650387.db2.gz BWPUVRFJZHPFLH-PRAQEBQASA-N -1 2 575.558 5.433 1 0 KKAFLM C[C@@H](NC(=O)[C@@](C)(Cc1cn([P@](=O)([O-])O)c2ccccc12)NC(=O)OCc1cc2ccccc2o1)c1ccccc1 ZINC000043628078 562650388 /nfs/dbraw/zinc/65/03/88/562650388.db2.gz BWPUVRFJZHPFLH-PRAQEBQASA-N -1 2 575.558 5.433 1 0 KKAFLM O=C([O-])c1cc2[nH]c(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)c(C3CCCCC3)c(=O)n2n1 ZINC000049679146 562668784 /nfs/dbraw/zinc/66/87/84/562668784.db2.gz GVSIVOHDNWFTRM-UHFFFAOYSA-N -1 2 527.499 5.913 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049694377 562669264 /nfs/dbraw/zinc/66/92/64/562669264.db2.gz QSQVEBUZHUAEDX-UHFFFAOYSA-N -1 2 565.431 5.114 1 0 KKAFLM NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c3)cc2)ccc1Br ZINC000049803450 562686128 /nfs/dbraw/zinc/68/61/28/562686128.db2.gz QJICRYSMSOKYFC-UHFFFAOYSA-N -1 2 657.289 6.186 1 0 KKAFLM NS(=O)(=O)c1cc(-c2ccc(CSCc3ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c3)cc2)ccc1Br ZINC000049803450 562686129 /nfs/dbraw/zinc/68/61/29/562686129.db2.gz QJICRYSMSOKYFC-UHFFFAOYSA-N -1 2 657.289 6.186 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(C(F)(F)C(=O)[O-])cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073223719 562736525 /nfs/dbraw/zinc/73/65/25/562736525.db2.gz UWQAIZAUDXJAHS-UHFFFAOYSA-N -1 2 617.454 6.301 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl ZINC000073258505 562737104 /nfs/dbraw/zinc/73/71/04/562737104.db2.gz KBLSMGVSEBPDRB-UHFFFAOYSA-N -1 2 613.010 5.870 1 0 KKAFLM O=C([O-])Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1F ZINC000073258506 562737112 /nfs/dbraw/zinc/73/71/12/562737112.db2.gz UCKWRRLSRUPSII-UHFFFAOYSA-N -1 2 618.964 6.140 1 0 KKAFLM COc1c(Cl)c(C)c(Cl)c([O-])c1C(=O)c1c(Br)c(O)cc(O)c1Br ZINC000096917835 562801356 /nfs/dbraw/zinc/80/13/56/562801356.db2.gz HWDJIVIYIGHBCQ-UHFFFAOYSA-N -1 2 500.954 5.183 1 0 KKAFLM O=S(=O)([N-]c1nncs1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F ZINC000095583169 562772835 /nfs/dbraw/zinc/77/28/35/562772835.db2.gz YSJQANUVCAUEMF-UHFFFAOYSA-N -1 2 547.899 5.279 1 0 KKAFLM Cc1cccc(Nc2nc(SC(=S)[N-]c3ccccc3C)nc(SC(=S)Nc3ccccc3C)n2)c1 ZINC000103293929 562824359 /nfs/dbraw/zinc/82/43/59/562824359.db2.gz BLCCHTRFZCLLPW-UHFFFAOYSA-N -1 2 548.788 7.519 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2c(ccn2C)c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000169348397 562862202 /nfs/dbraw/zinc/86/22/02/562862202.db2.gz LTUVCSMNZGLAPS-UHFFFAOYSA-N -1 2 535.405 5.714 1 0 KKAFLM Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)OCO[P@@](=O)([O-])O)CC1 ZINC000299864307 562894076 /nfs/dbraw/zinc/89/40/76/562894076.db2.gz MCBBWEQXRWRPIA-UHFFFAOYSA-N -1 2 712.162 6.278 1 0 KKAFLM Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)OCO[P@](=O)([O-])O)CC1 ZINC000299864307 562894077 /nfs/dbraw/zinc/89/40/77/562894077.db2.gz MCBBWEQXRWRPIA-UHFFFAOYSA-N -1 2 712.162 6.278 1 0 KKAFLM COc1cc(=O)c2c(O)cc(-c3ccc(O)c(-c4c([O-])cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)c3)oc-2c1 ZINC000085532060 291971301 /nfs/dbraw/zinc/97/13/01/291971301.db2.gz JOXJXCNVYDRXDT-UHFFFAOYSA-N -1 2 552.491 5.437 1 0 biogenic,in-vitro KKAFLM O=C(c1ccccc1)[C@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000025988596 561764501 /nfs/dbraw/zinc/76/45/01/561764501.db2.gz YXZIPKWVAWBGPL-SZNWCZRISA-N -1 2 532.523 7.381 1 0 KKAFLM O=C(c1ccccc1)[C@](C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000025988596 561764503 /nfs/dbraw/zinc/76/45/03/561764503.db2.gz YXZIPKWVAWBGPL-SZNWCZRISA-N -1 2 532.523 7.381 1 0 KKAFLM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253853 561774586 /nfs/dbraw/zinc/77/45/86/561774586.db2.gz RVZHXPNDDJEABB-UIOOFZCWSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253853 561774587 /nfs/dbraw/zinc/77/45/87/561774587.db2.gz RVZHXPNDDJEABB-UIOOFZCWSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)/C=C\C[C@@H](C)[C@@H](C(=O)NCC(=O)[O-])N(CCc1c[nH]c2ccccc12)C(=O)c1cc(Br)cc(Br)c1O ZINC000026723976 561815670 /nfs/dbraw/zinc/81/56/70/561815670.db2.gz JQSWEFWOIVHEJE-NVLZOBALSA-N -1 2 663.407 5.891 1 0 KKAFLM CCCCCC(=O)N(Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@@]21C ZINC000026734609 561817204 /nfs/dbraw/zinc/81/72/04/561817204.db2.gz JKZOEAQGLLGHAU-KWXXMMNJSA-N -1 2 631.741 8.536 1 0 KKAFLM CCCCCC(=O)N(Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@@]21C ZINC000026734609 561817206 /nfs/dbraw/zinc/81/72/06/561817206.db2.gz JKZOEAQGLLGHAU-KWXXMMNJSA-N -1 2 631.741 8.536 1 0 KKAFLM CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000049762484 562676550 /nfs/dbraw/zinc/67/65/50/562676550.db2.gz KTISQHZPQUEIPS-UHFFFAOYSA-N -1 2 586.283 5.714 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc3c(CC(=O)[O-])coc3c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073199154 562735968 /nfs/dbraw/zinc/73/59/68/562735968.db2.gz XVXNUJYPJKAXJS-UHFFFAOYSA-N -1 2 591.469 6.490 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2C)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073276015 562737290 /nfs/dbraw/zinc/73/72/90/562737290.db2.gz QTTQVVPQPYFLLC-UHFFFAOYSA-N -1 2 565.475 6.052 1 0 KKAFLM CC(C)CC(=O)c1c([O-])c(C(c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)C2CCCCC2)c(O)c(C(=O)CC(C)C)c1O ZINC000082182087 562742055 /nfs/dbraw/zinc/74/20/55/562742055.db2.gz OTBGCWDBLMNTMA-UHFFFAOYSA-N -1 2 682.851 8.548 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OCO[P@@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095543640 562757404 /nfs/dbraw/zinc/75/74/04/562757404.db2.gz JTPKRFHCNRNAGD-UYDQTSAYSA-N -1 2 830.967 5.996 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](OCO[P@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095543640 562757405 /nfs/dbraw/zinc/75/74/05/562757405.db2.gz JTPKRFHCNRNAGD-UYDQTSAYSA-N -1 2 830.967 5.996 1 0 KKAFLM Cc1c(Br)c([O-])c(Br)c(Oc2c(Br)c(C)c(Br)c(O)c2Br)c1Br ZINC000095592724 562775978 /nfs/dbraw/zinc/77/59/78/562775978.db2.gz BVRKOTZUPMDCFS-UHFFFAOYSA-N -1 2 703.639 8.082 1 0 KKAFLM O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)c(OCCCC[NH+]3CCOCC3)c(O)c12 ZINC000103271020 562822992 /nfs/dbraw/zinc/82/29/92/562822992.db2.gz KUOCIJRZZSPKEY-UHFFFAOYSA-N -1 2 501.579 5.236 1 0 KKAFLM O=c1c(OCCCC[NH+]2CCOCC2)c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000103271020 562822993 /nfs/dbraw/zinc/82/29/93/562822993.db2.gz KUOCIJRZZSPKEY-UHFFFAOYSA-N -1 2 501.579 5.236 1 0 KKAFLM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1cccc([P@](=O)([O-])O)c1 ZINC000103300743 562824948 /nfs/dbraw/zinc/82/49/48/562824948.db2.gz MLUAOUUEBDPJAO-UHFFFAOYSA-N -1 2 541.584 7.177 1 0 KKAFLM O=C(c1ccc(Oc2ccccc2)cc1)N(Cc1ccc(C2CCCCC2)cc1)c1cccc([P@@](=O)([O-])O)c1 ZINC000103300743 562824949 /nfs/dbraw/zinc/82/49/49/562824949.db2.gz MLUAOUUEBDPJAO-UHFFFAOYSA-N -1 2 541.584 7.177 1 0 KKAFLM C[NH+]1CCc2cc(O)c3c4c2[C@@H]1Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]1c2cc(c(cc2CC[N@@H+]1C)O3)O4 ZINC000105485377 562825309 /nfs/dbraw/zinc/82/53/09/562825309.db2.gz CUWLASKQLWUARF-FTJBHMTQSA-N -1 2 548.639 6.645 1 0 KKAFLM CCCCc1nc(SC)c(C(O)=CC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)NCc2ccccc2)cc1 ZINC000150532008 562843817 /nfs/dbraw/zinc/84/38/17/562843817.db2.gz OAPGUJGANVYQIC-UHFFFAOYSA-N -1 2 694.879 7.307 1 0 KKAFLM C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H](C)N1CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000169337476 562860054 /nfs/dbraw/zinc/86/00/54/562860054.db2.gz HGCCTGBLJZCTHL-RTBURBONSA-N -1 2 672.685 5.352 1 0 KKAFLM CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 ZINC000197686372 562872599 /nfs/dbraw/zinc/87/25/99/562872599.db2.gz LLECSUPFHJDQOT-HHLQVLJVSA-N -1 2 605.628 5.058 1 0 KKAFLM CC(C)(C)[C@H](NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 ZINC000197686372 562872600 /nfs/dbraw/zinc/87/26/00/562872600.db2.gz LLECSUPFHJDQOT-HHLQVLJVSA-N -1 2 605.628 5.058 1 0 KKAFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CCOc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c4)[C@H](C)C3)c(F)c21 ZINC000221696967 562879109 /nfs/dbraw/zinc/87/91/09/562879109.db2.gz NIDLBWNBDFTSSL-LJQANCHMSA-N -1 2 631.632 5.066 1 0 KKAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+][C@@H](CCc1cccc2ccccc21)[P@](=O)([O-])O ZINC000013805028 561731285 /nfs/dbraw/zinc/73/12/85/561731285.db2.gz RBOBZHFYMPJNHQ-RPLLCQBOSA-N -1 2 503.491 5.461 1 0 KKAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+][C@@H](CCc1cccc2ccccc21)[P@@](=O)([O-])O ZINC000013805028 561731288 /nfs/dbraw/zinc/73/12/88/561731288.db2.gz RBOBZHFYMPJNHQ-RPLLCQBOSA-N -1 2 503.491 5.461 1 0 KKAFLM O=c1cc(-c2ccc(O)cc2)oc2c1ccc([O-])c2-c1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O ZINC000017654620 561757600 /nfs/dbraw/zinc/75/76/00/561757600.db2.gz QNAFDVLROPGMOY-UHFFFAOYSA-N -1 2 522.465 5.428 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989081 561764476 /nfs/dbraw/zinc/76/44/76/561764476.db2.gz YJMPYOYPEFGAPW-ZWXJPIIXSA-N -1 2 649.598 6.927 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc([C@@H](c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025989081 561764479 /nfs/dbraw/zinc/76/44/79/561764479.db2.gz YJMPYOYPEFGAPW-ZWXJPIIXSA-N -1 2 649.598 6.927 1 0 KKAFLM NS(=O)(=O)c1ccccc1-c1ccc(C[C@@](Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993918 561764949 /nfs/dbraw/zinc/76/49/49/561764949.db2.gz RCYZJMHAZBYKMI-MGBGTMOVSA-N -1 2 674.666 6.202 1 0 KKAFLM NS(=O)(=O)c1ccccc1-c1ccc(C[C@@](Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025993918 561764950 /nfs/dbraw/zinc/76/49/50/561764950.db2.gz RCYZJMHAZBYKMI-MGBGTMOVSA-N -1 2 674.666 6.202 1 0 KKAFLM CCCc1c(O)c(C(=O)c2cncc(C(=O)[O-])c2)ccc1OCc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000026280147 561778859 /nfs/dbraw/zinc/77/88/59/561778859.db2.gz JJEPDJKILWFOEL-YVNNLAQVSA-N -1 2 534.615 5.577 1 0 KKAFLM COc1ccc(-c2cc(O)c3c(=O)cc(OC)cc-3o2)c(-c2c([O-])cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc32)c1 ZINC000026668275 561811782 /nfs/dbraw/zinc/81/17/82/561811782.db2.gz BTJCOEJZFMHRCZ-UHFFFAOYSA-N -1 2 566.518 5.740 1 0 KKAFLM CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026726719 561816062 /nfs/dbraw/zinc/81/60/62/561816062.db2.gz WFMLLYPKYILQGR-XJFCNFDWSA-N -1 2 643.712 7.280 1 0 KKAFLM CC(C)=CCC[C@@H](C)[C@@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026726719 561816063 /nfs/dbraw/zinc/81/60/63/561816063.db2.gz WFMLLYPKYILQGR-XJFCNFDWSA-N -1 2 643.712 7.280 1 0 KKAFLM O=c1cc(-c2ccc(O)c(Oc3ccc([C@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3)c2)oc2cc([O-])cc(O)c12 ZINC000042876749 560085718 /nfs/dbraw/zinc/08/57/18/560085718.db2.gz VNCWZYPKAQUABQ-XMMPIXPASA-N -1 2 540.480 5.487 1 0 biogenic,in-vitro KKAFLM CC(C)CC(=O)c1c([O-])c(Cc2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c(O)c(C(=O)CC(C)C)c1O ZINC000044350700 562654375 /nfs/dbraw/zinc/65/43/75/562654375.db2.gz USCPGSPAIHQFQL-UHFFFAOYSA-N -1 2 600.705 6.426 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049679125 562668766 /nfs/dbraw/zinc/66/87/66/562668766.db2.gz ASSQPKCRVAPEPN-UHFFFAOYSA-N -1 2 567.447 5.360 1 0 KKAFLM CC(C)(C)NC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cc2Cl)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000073258504 562737121 /nfs/dbraw/zinc/73/71/21/562737121.db2.gz BVORWLMAZDPJPS-UHFFFAOYSA-N -1 2 585.893 6.395 1 0 KKAFLM [O-]c1c(Cl)cc(Cl)c2ccc(/C=C/c3ccc(/C=C/c4ccc5c(Cl)cc(Cl)c(O)c5n4)cc3)nc12 ZINC000095559557 562762787 /nfs/dbraw/zinc/76/27/87/562762787.db2.gz RDKIXZLTIAYCAR-KQQUZDAGSA-N -1 2 554.260 9.149 1 0 KKAFLM O=C(c1cccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)[N-]c3ncns3)cc2F)c1)N1CCC1 ZINC000095583110 562772839 /nfs/dbraw/zinc/77/28/39/562772839.db2.gz NYSWKDAOLPVGQK-UHFFFAOYSA-N -1 2 563.007 5.576 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)c1)C1CC1)CCCCCC2 ZINC000100764116 562807687 /nfs/dbraw/zinc/80/76/87/562807687.db2.gz ZHDQDBCUXNMPJB-JOCHJYFZSA-N -1 2 582.933 7.307 1 0 KKAFLM O=C([O-])[C@H]1CCCN(c2ccccc2Sc2ccc([C@@H]3C[C@@H]3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1 ZINC000014140558 581099830 /nfs/dbraw/zinc/09/98/30/581099830.db2.gz CYHYOQQJILLXPV-JBACZVJFSA-N -1 2 590.573 5.678 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953443 561746617 /nfs/dbraw/zinc/74/66/17/561746617.db2.gz UTZGYWMRZLQRNA-XIFFEERXSA-N -1 2 595.586 7.554 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@](Cc2ccc(-c3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953443 561746619 /nfs/dbraw/zinc/74/66/19/561746619.db2.gz UTZGYWMRZLQRNA-XIFFEERXSA-N -1 2 595.586 7.554 1 0 KKAFLM CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026726706 561815992 /nfs/dbraw/zinc/81/59/92/561815992.db2.gz WFMLLYPKYILQGR-QXNWPYRLSA-N -1 2 643.712 7.280 1 0 KKAFLM CC(C)=CCC[C@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026726706 561815994 /nfs/dbraw/zinc/81/59/94/561815994.db2.gz WFMLLYPKYILQGR-QXNWPYRLSA-N -1 2 643.712 7.280 1 0 KKAFLM [O-]c1c(Br)c(Br)c(Br)cc1Oc1cc(Br)c(O)c(Br)c1O ZINC000027560100 561870504 /nfs/dbraw/zinc/87/05/04/561870504.db2.gz PGYKXRPPOXDGTK-UHFFFAOYSA-N -1 2 612.688 6.408 1 0 KKAFLM O=C([O-])c1ccc(CN(C(=O)c2cc(Cl)cc(Cl)c2)c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1 ZINC000036184784 562050440 /nfs/dbraw/zinc/05/04/40/562050440.db2.gz QAWWDKODHQYNBE-UHFFFAOYSA-N -1 2 573.298 6.307 1 0 KKAFLM C[C@H]1Cc2c3c(ccc2OCc2ccc(-c4ccccc4)cn2)n(Cc2ccc(Cl)cc2)c(COCC(=O)[O-])c3S1 ZINC000038158069 562070021 /nfs/dbraw/zinc/07/00/21/562070021.db2.gz XDYISNUSWJMQEY-NRFANRHFSA-N -1 2 585.125 7.622 1 0 KKAFLM COc1cc(C)cc2c1C(=O)c1c(O)cc([O-])c(Cl)c1[C@H]2[C@H]1c2cc(C)cc(OC)c2C(=O)c2c(O)cc(O)c(Cl)c21 ZINC000066102002 562711413 /nfs/dbraw/zinc/71/14/13/562711413.db2.gz QAZZAQNQJFRMEL-DNQXCXABSA-N -1 2 607.442 6.503 1 0 KKAFLM CC(C)CC(=O)c1c([O-])c(C(C)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c(O)c(C(=O)CC(C)C)c1O ZINC000073311634 562737851 /nfs/dbraw/zinc/73/78/51/562737851.db2.gz UMBFPPCMJARPMI-UHFFFAOYSA-N -1 2 614.732 6.987 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])nc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155090 562740448 /nfs/dbraw/zinc/74/04/48/562740448.db2.gz RSCMJNRGRJPGKI-UHFFFAOYSA-N -1 2 552.436 5.139 1 0 KKAFLM Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1O[P@@](=O)([O-])O ZINC000084758220 562752575 /nfs/dbraw/zinc/75/25/75/562752575.db2.gz YLQIRMWKUNCZDO-UHFFFAOYSA-N -1 2 523.831 6.825 1 0 KKAFLM Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)nc2cc(Cl)ccc2c1O[P@](=O)([O-])O ZINC000084758220 562752576 /nfs/dbraw/zinc/75/25/76/562752576.db2.gz YLQIRMWKUNCZDO-UHFFFAOYSA-N -1 2 523.831 6.825 1 0 KKAFLM CCO[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](OC(C)=O)C[C@H]([C@H](C)[C@H](C/C=C(\C)C(=O)[O-])OC(C)=O)[C@@]1(C)CC2 ZINC000095560630 562763122 /nfs/dbraw/zinc/76/31/22/562763122.db2.gz AECSEKNULZXYNZ-UDRNGZKNSA-N -1 2 658.873 7.213 1 0 KKAFLM COCCn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)[N-]c2nncs2)cc1Cl ZINC000095583711 562773031 /nfs/dbraw/zinc/77/30/31/562773031.db2.gz UWDMVQDSZAOPGA-UHFFFAOYSA-N -1 2 544.417 5.087 1 0 KKAFLM O=S(=O)([N-]c1nncs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)c(Cl)c1 ZINC000095583134 562772824 /nfs/dbraw/zinc/77/28/24/562772824.db2.gz JRTIDHGWMGJBKF-UHFFFAOYSA-N -1 2 529.909 5.140 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c1)C1CC1)CCCCCC2 ZINC000101169192 562809598 /nfs/dbraw/zinc/80/95/98/562809598.db2.gz QOQHQOWCJPWZGO-XMMPIXPASA-N -1 2 547.595 6.366 1 0 KKAFLM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1)C1CC1)CCCCCC2 ZINC000102226225 562812964 /nfs/dbraw/zinc/81/29/64/562812964.db2.gz NNNRJAWTWJSDSJ-DEOSSOPVSA-N -1 2 548.488 6.654 1 0 KKAFLM Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(OC[P@@](=O)([O-])O)cc2)N(CCc2c[nH]c3ccccc23)C(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC000150603627 562847482 /nfs/dbraw/zinc/84/74/82/562847482.db2.gz MCOWYUIJBDATBV-WJOKGBTCSA-N -1 2 849.491 6.195 1 0 KKAFLM Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(OC[P@](=O)([O-])O)cc2)N(CCc2c[nH]c3ccccc23)C(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC000150603627 562847483 /nfs/dbraw/zinc/84/74/83/562847483.db2.gz MCOWYUIJBDATBV-WJOKGBTCSA-N -1 2 849.491 6.195 1 0 KKAFLM COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)nccc2Oc1ccc(NS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2)cc1F ZINC000169345208 562861535 /nfs/dbraw/zinc/86/15/35/562861535.db2.gz DCZPJWOVYXWMRG-UHFFFAOYSA-N -1 2 660.772 5.392 1 0 KKAFLM C[N@H+]1CCC[C@H](n2cc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc43)cn2)C1 ZINC000203988722 562874235 /nfs/dbraw/zinc/87/42/35/562874235.db2.gz XJCNFOMZAJIODF-FQEVSTJZSA-N -1 2 520.008 6.199 1 0 KKAFLM O=C([O-])c1cc(-c2ccc(CNC(=S)c3ccc(-c4nc(=O)o[nH]4)cc3)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000299855108 562891628 /nfs/dbraw/zinc/89/16/28/562891628.db2.gz BAJQHGNGPIEVOW-UHFFFAOYSA-N -1 2 566.426 5.353 1 0 KKAFLM COc1ccccc1C[N@@H+](C)CCCOc1cccc(-c2cc(O)c3c(=O)c(OC)c(OC)cc-3o2)c1 ZINC000473116243 562899111 /nfs/dbraw/zinc/89/91/11/562899111.db2.gz VZMFKDNJVVZKID-UHFFFAOYSA-N -1 2 505.567 5.092 1 0 KKAFLM C[NH+](C)C[C@@]1(O)CC[C@H](Nc2c(C(=O)C3CC3)c[nH+]c3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc32)CC1 ZINC000473159062 562902582 /nfs/dbraw/zinc/90/25/82/562902582.db2.gz FEBYRPLOGIYSFM-GCSLNTQSSA-N -1 2 528.480 5.576 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000653790224 562912565 /nfs/dbraw/zinc/91/25/65/562912565.db2.gz VGGWHOZTVCAHRH-ACAAUPTLSA-N -1 2 554.624 5.272 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@@H]1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000653790224 562912566 /nfs/dbraw/zinc/91/25/66/562912566.db2.gz VGGWHOZTVCAHRH-ACAAUPTLSA-N -1 2 554.624 5.272 1 0 KKAFLM O=[P@@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000013444333 561712984 /nfs/dbraw/zinc/71/29/84/561712984.db2.gz HIILOVHYWAEGDS-RRPNLBNLSA-N -1 2 513.538 5.030 1 0 KKAFLM O=[P@]([O-])(O)[C@H](CCc1cccc2ccccc21)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000013444333 561712986 /nfs/dbraw/zinc/71/29/86/561712986.db2.gz HIILOVHYWAEGDS-RRPNLBNLSA-N -1 2 513.538 5.030 1 0 KKAFLM O=C([O-])c1cccc(S(=O)(=O)Nc2cccc([C@H](c3c(=O)oc4c(c3O)CCCCCC4)C3CC3)c2)c1 ZINC000013761639 561727810 /nfs/dbraw/zinc/72/78/10/561727810.db2.gz AOYXHSKLMZDHPN-XMMPIXPASA-N -1 2 523.607 5.045 1 0 KKAFLM CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)C(C(=O)O)=C(C(=O)[O-])N1Cc1ccc(Cl)cc1 ZINC000013553500 561718451 /nfs/dbraw/zinc/71/84/51/561718451.db2.gz HLZIBEFSFJTJJG-FQEVSTJZSA-N -1 2 504.366 5.242 1 0 KKAFLM O=C(OCc1ccccc1)[C@](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993391 561764805 /nfs/dbraw/zinc/76/48/05/561764805.db2.gz QAWXEOBACQVHDL-NDEPHWFRSA-N -1 2 563.497 5.388 1 0 KKAFLM O=C(OCc1ccccc1)[C@](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)(c1ccccc1)n1nnc2ccccc21 ZINC000025993391 561764806 /nfs/dbraw/zinc/76/48/06/561764806.db2.gz QAWXEOBACQVHDL-NDEPHWFRSA-N -1 2 563.497 5.388 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997496 561765225 /nfs/dbraw/zinc/76/52/25/561765225.db2.gz QYFIFOCIAJOQNA-UMSFTDKQSA-N -1 2 625.612 7.466 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@](Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000025997496 561765226 /nfs/dbraw/zinc/76/52/26/561765226.db2.gz QYFIFOCIAJOQNA-UMSFTDKQSA-N -1 2 625.612 7.466 1 0 KKAFLM O=C(N[C@@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026487817 561792797 /nfs/dbraw/zinc/79/27/97/561792797.db2.gz MQCLSZSXZMDMHS-AREMUKBSSA-N -1 2 566.497 5.493 1 0 KKAFLM O=C(N[C@@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026487817 561792799 /nfs/dbraw/zinc/79/27/99/561792799.db2.gz MQCLSZSXZMDMHS-AREMUKBSSA-N -1 2 566.497 5.493 1 0 KKAFLM CCCc1[nH+]c(CN(CC(=O)[O-])C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000026375688 561781758 /nfs/dbraw/zinc/78/17/58/561781758.db2.gz NUUOSLMHRZRUTN-UHFFFAOYSA-N -1 2 669.742 5.675 1 0 KKAFLM C[C@H](NC(=O)Nc1cccc2cc(O[P@@](=O)([O-])O)ccc21)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026821192 561821134 /nfs/dbraw/zinc/82/11/34/561821134.db2.gz YRITZLMTZJCFBV-LBPRGKRZSA-N -1 2 537.296 5.475 1 0 KKAFLM C[C@H](NC(=O)Nc1cccc2cc(O[P@](=O)([O-])O)ccc21)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026821192 561821135 /nfs/dbraw/zinc/82/11/35/561821135.db2.gz YRITZLMTZJCFBV-LBPRGKRZSA-N -1 2 537.296 5.475 1 0 KKAFLM COc1cccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4cccc(OC)c4)s3)s2)c1 ZINC000027405914 561855428 /nfs/dbraw/zinc/85/54/28/561855428.db2.gz HJRPEMYBZNWMFB-UHFFFAOYSA-N -1 2 536.678 5.095 1 0 KKAFLM CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)[O-])cn2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082155088 562740425 /nfs/dbraw/zinc/74/04/25/562740425.db2.gz HZPMUTPHALEEEE-UHFFFAOYSA-N -1 2 552.436 5.139 1 0 KKAFLM O=C([O-])Cc1cc(F)c(Oc2ccc(C(=O)NC3CCC3)cc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2Cl)cc1F ZINC000082175370 562741663 /nfs/dbraw/zinc/74/16/63/562741663.db2.gz VUCPPLVKXKRPGE-UHFFFAOYSA-N -1 2 634.963 6.019 1 0 KKAFLM COc1ccc(C(c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000103012811 562814055 /nfs/dbraw/zinc/81/40/55/562814055.db2.gz QPHUSQGUUNDYTA-UHFFFAOYSA-N -1 2 592.651 6.895 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C3CC3)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000117752615 562829872 /nfs/dbraw/zinc/82/98/72/562829872.db2.gz IWIQCOQSIIZLAR-UHFFFAOYSA-N -1 2 561.443 6.581 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)sc1Cc1ccc(O[P@](=O)([O-])O)cc1 ZINC000118369143 562830254 /nfs/dbraw/zinc/83/02/54/562830254.db2.gz KONBXYHYCFRQKA-UHFFFAOYSA-N -1 2 598.661 8.326 1 0 KKAFLM O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2cccc3ccccc32)sc1Cc1ccc(O[P@@](=O)([O-])O)cc1 ZINC000118369143 562830255 /nfs/dbraw/zinc/83/02/55/562830255.db2.gz KONBXYHYCFRQKA-UHFFFAOYSA-N -1 2 598.661 8.326 1 0 KKAFLM CCCc1cc2c(ccc(Oc3ccc(CC(=O)[O-])cc3OC)c2NS(=O)(=O)c2ccc(Cl)cc2Cl)[nH]1 ZINC000169348400 562862187 /nfs/dbraw/zinc/86/21/87/562862187.db2.gz KUEQWQLAGLHEAJ-UHFFFAOYSA-N -1 2 563.459 6.656 1 0 KKAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+][C@H](CCc1cccc2ccccc21)[P@](=O)([O-])O ZINC000013805031 561731327 /nfs/dbraw/zinc/73/13/27/561731327.db2.gz RBOBZHFYMPJNHQ-IGKIAQTJSA-N -1 2 503.491 5.461 1 0 KKAFLM O=C([O-])[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+][C@H](CCc1cccc2ccccc21)[P@@](=O)([O-])O ZINC000013805031 561731329 /nfs/dbraw/zinc/73/13/29/561731329.db2.gz RBOBZHFYMPJNHQ-IGKIAQTJSA-N -1 2 503.491 5.461 1 0 KKAFLM O=[P@@]([O-])(O)C(F)(F)c1ccc(C[C@@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953991 561746883 /nfs/dbraw/zinc/74/68/83/561746883.db2.gz DZAZPBQYQDQTEN-CQMIANAGSA-N -1 2 545.526 6.748 1 0 KKAFLM O=[P@]([O-])(O)C(F)(F)c1ccc(C[C@@](C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1 ZINC000014953991 561746884 /nfs/dbraw/zinc/74/68/84/561746884.db2.gz DZAZPBQYQDQTEN-CQMIANAGSA-N -1 2 545.526 6.748 1 0 KKAFLM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253846 561774516 /nfs/dbraw/zinc/77/45/16/561774516.db2.gz RVZHXPNDDJEABB-IZZNHLLZSA-N -1 2 661.758 5.578 1 0 KKAFLM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H]1CSc2ccccc2N(CCCC2CCCCC2)C1=O ZINC000026253846 561774518 /nfs/dbraw/zinc/77/45/18/561774518.db2.gz RVZHXPNDDJEABB-IZZNHLLZSA-N -1 2 661.758 5.578 1 0 KKAFLM O=C(N[C@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026487823 561792730 /nfs/dbraw/zinc/79/27/30/561792730.db2.gz MQCLSZSXZMDMHS-SANMLTNESA-N -1 2 566.497 5.493 1 0 KKAFLM O=C(N[C@H](C(=O)NCc1ccccc1)c1ccc(Oc2ccccc2)cc1)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026487823 561792732 /nfs/dbraw/zinc/79/27/32/561792732.db2.gz MQCLSZSXZMDMHS-SANMLTNESA-N -1 2 566.497 5.493 1 0 KKAFLM CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000026726711 561816000 /nfs/dbraw/zinc/81/60/00/561816000.db2.gz WFMLLYPKYILQGR-WBBHLRKXSA-N -1 2 643.712 7.280 1 0 KKAFLM CC(C)=CCC[C@@H](C)[C@H](C(=O)NC1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000026726711 561816002 /nfs/dbraw/zinc/81/60/02/561816002.db2.gz WFMLLYPKYILQGR-WBBHLRKXSA-N -1 2 643.712 7.280 1 0 KKAFLM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C\c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000044388032 562656274 /nfs/dbraw/zinc/65/62/74/562656274.db2.gz QYNZDAXHBDWWFS-GZOAODGCSA-N -1 2 602.856 8.469 1 0 in-vivo KKAFLM CC(C)CC(=O)c1c([O-])c(C(CCc2ccccc2)c2c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c2O)c(O)c(C(=O)CC(C)C)c1O ZINC000049710953 562671901 /nfs/dbraw/zinc/67/19/01/562671901.db2.gz OGNDBHNURWRSKY-UHFFFAOYSA-N -1 2 704.857 8.600 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000049745421 562673866 /nfs/dbraw/zinc/67/38/66/562673866.db2.gz AFFFFAKSZDJOQN-UHFFFAOYSA-N -1 2 593.485 5.895 1 0 KKAFLM O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)[N-]S(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000049780675 562682075 /nfs/dbraw/zinc/68/20/75/562682075.db2.gz PFIDKAWCTPWFID-UHFFFAOYSA-N -1 2 592.092 5.936 1 0 KKAFLM CCCCNC(=O)c1ccc([S@@](=O)c2ccc(CC(=O)[O-])cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 ZINC000082154670 562740395 /nfs/dbraw/zinc/74/03/95/562740395.db2.gz WJLOINQGTFZTCP-PSXMRANNSA-N -1 2 583.515 5.118 1 0 KKAFLM CCc1noc(-c2ccc(Oc3ccc(CC(=O)[O-])cc3OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c2)n1 ZINC000082155973 562740645 /nfs/dbraw/zinc/74/06/45/562740645.db2.gz SNDGAMZKEZTUNG-UHFFFAOYSA-N -1 2 578.430 5.835 1 0 KKAFLM O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3c([nH]2)[nH]c(=S)[nH]c3=O)cc1)c1nc2c(nc([S-])[nH]c2=O)[nH]1)c1ccccc1 ZINC000082170635 562741519 /nfs/dbraw/zinc/74/15/19/562741519.db2.gz OGTPDIUYMWLKRH-BMJUYKDLSA-N -1 2 700.766 5.238 1 0 KKAFLM COc1ccccc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1OC ZINC000082195487 562742748 /nfs/dbraw/zinc/74/27/48/562742748.db2.gz MVFWNSZYCDCFKX-UHFFFAOYSA-N -1 2 696.888 7.358 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O[P@@](=O)([O-])O)nc23)cc1OC ZINC000095547915 562758973 /nfs/dbraw/zinc/75/89/73/562758973.db2.gz XLFBRGRVUULXNF-PKTZIBPZSA-N -1 2 807.802 5.637 1 0 KKAFLM COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O[P@](=O)([O-])O)nc23)cc1OC ZINC000095547915 562758974 /nfs/dbraw/zinc/75/89/74/562758974.db2.gz XLFBRGRVUULXNF-PKTZIBPZSA-N -1 2 807.802 5.637 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[P@@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095549008 562759651 /nfs/dbraw/zinc/75/96/51/562759651.db2.gz SCRBUOQUGRYMMV-XGKFQTDJSA-N -1 2 800.941 6.022 1 0 KKAFLM CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O[P@](=O)([O-])O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 ZINC000095549008 562759652 /nfs/dbraw/zinc/75/96/52/562759652.db2.gz SCRBUOQUGRYMMV-XGKFQTDJSA-N -1 2 800.941 6.022 1 0 KKAFLM COc1cc(CC(=O)[O-])ccc1Oc1ccc2[nH]c(C)cc2c1NS(=O)(=O)c1ccc(Cl)cc1Cl ZINC000095575180 562770255 /nfs/dbraw/zinc/77/02/55/562770255.db2.gz BSPMBSFCVOLGHL-UHFFFAOYSA-N -1 2 535.405 6.012 1 0 KKAFLM COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(SCCC(=O)[O-])nc1OCCOc1ncc(Br)cn1 ZINC000095612262 562785368 /nfs/dbraw/zinc/78/53/68/562785368.db2.gz ZFLGFHWMRBZNLJ-UHFFFAOYSA-N -1 2 734.651 5.953 1 0 KKAFLM Cc1cccc(Nc2nc(SC(=S)[N-]c3ccc(Cl)cc3)nc(SC(=S)Nc3ccc(Cl)cc3)n2)c1 ZINC000103293923 562824381 /nfs/dbraw/zinc/82/43/81/562824381.db2.gz AYODQTNDWPQMRE-UHFFFAOYSA-N -1 2 589.624 8.209 1 0 KKAFLM C[N@H+]1CCC[C@@H](n2cc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc43)cn2)C1 ZINC000203988740 562874289 /nfs/dbraw/zinc/87/42/89/562874289.db2.gz XJCNFOMZAJIODF-HXUWFJFHSA-N -1 2 520.008 6.199 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000220394501 562878417 /nfs/dbraw/zinc/87/84/17/562878417.db2.gz VGGWHOZTVCAHRH-BTGRZBHTSA-N -1 2 554.624 5.272 1 0 KKAFLM C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1/C=C/CCc1ccccc1)C(C)(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000220394501 562878418 /nfs/dbraw/zinc/87/84/18/562878418.db2.gz VGGWHOZTVCAHRH-BTGRZBHTSA-N -1 2 554.624 5.272 1 0 KKAFLM CC(C)(C)[C@H](NC(=O)c1cc2cc(O[P@@](=O)([O-])O)ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1 ZINC000653787756 562912508 /nfs/dbraw/zinc/91/25/08/562912508.db2.gz UCSKSCSHGDMVNZ-WUFINQPMSA-N -1 2 744.523 5.744 1 0 KKAFLM CC(C)(C)[C@H](NC(=O)c1cc2cc(O[P@](=O)([O-])O)ccc2[nH]1)C(=O)N1CCC[C@H]1C(=O)N(c1ccccc1)c1ccc(I)cc1 ZINC000653787756 562912509 /nfs/dbraw/zinc/91/25/09/562912509.db2.gz UCSKSCSHGDMVNZ-WUFINQPMSA-N -1 2 744.523 5.744 1 0 KKAFLM O=C([O-])[C@@H]1CCCN(c2ccccc2Sc2ccc([C@H]3C[C@H]3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1 ZINC000253683011 581099761 /nfs/dbraw/zinc/09/97/61/581099761.db2.gz CYHYOQQJILLXPV-HMXCVIKNSA-N -1 2 590.573 5.678 1 0 KKAFLM