smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC2CCCCC2)cs1 ZINC000003981532 561692553 /nfs/dbraw/zinc/69/25/53/561692553.db2.gz GYFDJQPDNGJSNV-VXKWHMMOSA-N -2 2 567.601 3.507 1 0 KHAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC2CCCCC2)cs1 ZINC000003981532 561692552 /nfs/dbraw/zinc/69/25/52/561692552.db2.gz GYFDJQPDNGJSNV-VXKWHMMOSA-N -2 2 567.601 3.507 1 0 KHAFLL O=C([O-])c1ccc(NS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4O)cc3)cc2)c(O)c1 ZINC000012403141 561710685 /nfs/dbraw/zinc/71/06/85/561710685.db2.gz JJYKOKNAGCELQR-UHFFFAOYSA-N -2 2 584.584 3.763 1 0 KHAFLL O=P([O-])(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)[P@](=O)([O-])O ZINC000016051961 561753891 /nfs/dbraw/zinc/75/38/91/561753891.db2.gz MZVWVRVNMXTDAK-UHFFFAOYSA-N -2 2 563.461 3.852 1 0 in-vitro KHAFLL O=P([O-])(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)[P@@](=O)([O-])O ZINC000016051961 561753890 /nfs/dbraw/zinc/75/38/90/561753890.db2.gz MZVWVRVNMXTDAK-UHFFFAOYSA-N -2 2 563.461 3.852 1 0 in-vitro KHAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1ncc(CC2CCCCC2)s1 ZINC000026397495 561787396 /nfs/dbraw/zinc/78/73/96/561787396.db2.gz JBIVRCGRBMGLAN-VXKWHMMOSA-N -2 2 567.601 3.507 1 0 KHAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1ncc(CC2CCCCC2)s1 ZINC000026397495 561787394 /nfs/dbraw/zinc/78/73/94/561787394.db2.gz JBIVRCGRBMGLAN-VXKWHMMOSA-N -2 2 567.601 3.507 1 0 KHAFLL O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026668680 561811803 /nfs/dbraw/zinc/81/18/03/561811803.db2.gz VRGBWUYVUSZPKP-NSOVKSMOSA-N -2 2 568.582 3.616 1 0 KHAFLL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(O[P@](=O)([O-])O)cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822476 561821376 /nfs/dbraw/zinc/82/13/76/561821376.db2.gz NIDUTTNSDGHCTD-SWLSCSKDSA-N -2 2 558.311 3.950 1 0 KHAFLL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(O[P@@](=O)([O-])O)cc1)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822476 561821375 /nfs/dbraw/zinc/82/13/75/561821375.db2.gz NIDUTTNSDGHCTD-SWLSCSKDSA-N -2 2 558.311 3.950 1 0 KHAFLL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(O[P@](=O)([O-])O)cc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000026823908 561821611 /nfs/dbraw/zinc/82/16/11/561821611.db2.gz ZAPSYTZFCCPQMZ-XJKSGUPXSA-N -2 2 557.418 3.662 1 0 KHAFLL C[C@H](NC(=O)[C@@H](CC(=O)[O-])Cc1ccc(O[P@@](=O)([O-])O)cc1)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000026823908 561821610 /nfs/dbraw/zinc/82/16/10/561821610.db2.gz ZAPSYTZFCCPQMZ-XJKSGUPXSA-N -2 2 557.418 3.662 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227835 561908518 /nfs/dbraw/zinc/90/85/18/561908518.db2.gz AGYTWOTXQVVRFL-NBZVVWIMSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227835 561908516 /nfs/dbraw/zinc/90/85/16/561908516.db2.gz AGYTWOTXQVVRFL-NBZVVWIMSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227840 561908476 /nfs/dbraw/zinc/90/84/76/561908476.db2.gz AGYTWOTXQVVRFL-ASVWTAOFSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227840 561908474 /nfs/dbraw/zinc/90/84/74/561908474.db2.gz AGYTWOTXQVVRFL-ASVWTAOFSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227844 561908463 /nfs/dbraw/zinc/90/84/63/561908463.db2.gz AGYTWOTXQVVRFL-HQMADOEBSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227844 561908461 /nfs/dbraw/zinc/90/84/61/561908461.db2.gz AGYTWOTXQVVRFL-HQMADOEBSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227848 561908442 /nfs/dbraw/zinc/90/84/42/561908442.db2.gz AGYTWOTXQVVRFL-LMERMFHRSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccc2ccccc2c1 ZINC000028227848 561908440 /nfs/dbraw/zinc/90/84/40/561908440.db2.gz AGYTWOTXQVVRFL-LMERMFHRSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227932 561908524 /nfs/dbraw/zinc/90/85/24/561908524.db2.gz WLRBYRSOMOOHFX-NBZVVWIMSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227932 561908522 /nfs/dbraw/zinc/90/85/22/561908522.db2.gz WLRBYRSOMOOHFX-NBZVVWIMSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227936 561908447 /nfs/dbraw/zinc/90/84/47/561908447.db2.gz WLRBYRSOMOOHFX-ASVWTAOFSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227936 561908446 /nfs/dbraw/zinc/90/84/46/561908446.db2.gz WLRBYRSOMOOHFX-ASVWTAOFSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227940 561908482 /nfs/dbraw/zinc/90/84/82/561908482.db2.gz WLRBYRSOMOOHFX-HQMADOEBSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227940 561908479 /nfs/dbraw/zinc/90/84/79/561908479.db2.gz WLRBYRSOMOOHFX-HQMADOEBSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227943 561908530 /nfs/dbraw/zinc/90/85/30/561908530.db2.gz WLRBYRSOMOOHFX-LMERMFHRSA-N -2 2 686.658 3.681 1 0 KHAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1cccc2ccccc21 ZINC000028227943 561908528 /nfs/dbraw/zinc/90/85/28/561908528.db2.gz WLRBYRSOMOOHFX-LMERMFHRSA-N -2 2 686.658 3.681 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1F ZINC000028525710 561931565 /nfs/dbraw/zinc/93/15/65/561931565.db2.gz STMYHCJDMXAMCD-UHFFFAOYSA-N -2 2 559.455 3.907 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1F ZINC000028525710 561931564 /nfs/dbraw/zinc/93/15/64/561931564.db2.gz STMYHCJDMXAMCD-UHFFFAOYSA-N -2 2 559.455 3.907 1 0 KHAFLL O=C([O-])c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)ccc1O ZINC000028527982 561932690 /nfs/dbraw/zinc/93/26/90/561932690.db2.gz RXPGKGGASDTTKD-UHFFFAOYSA-N -2 2 527.438 3.709 1 0 KHAFLL O=C([O-])c1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)ccc1O ZINC000028527982 561932688 /nfs/dbraw/zinc/93/26/88/561932688.db2.gz RXPGKGGASDTTKD-UHFFFAOYSA-N -2 2 527.438 3.709 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1 ZINC000028528184 561932787 /nfs/dbraw/zinc/93/27/87/561932787.db2.gz AQRKVSQSALSZQC-UHFFFAOYSA-N -2 2 541.465 3.768 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1 ZINC000028528184 561932786 /nfs/dbraw/zinc/93/27/86/561932786.db2.gz AQRKVSQSALSZQC-UHFFFAOYSA-N -2 2 541.465 3.768 1 0 KHAFLL CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000028528345 561932949 /nfs/dbraw/zinc/93/29/49/561932949.db2.gz DRGILYSXCIOSKI-UHFFFAOYSA-N -2 2 691.440 3.989 1 0 KHAFLL CN(Cc1ccccc1)C(=O)CN(Cc1ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c1)S(=O)(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000028528345 561932948 /nfs/dbraw/zinc/93/29/48/561932948.db2.gz DRGILYSXCIOSKI-UHFFFAOYSA-N -2 2 691.440 3.989 1 0 KHAFLL CC(=O)c1cccc(CN(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000028528723 561933335 /nfs/dbraw/zinc/93/33/35/561933335.db2.gz WPOUODNDDMGKFA-UHFFFAOYSA-N -2 2 583.502 3.971 1 0 KHAFLL CC(=O)c1cccc(CN(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000028528723 561933334 /nfs/dbraw/zinc/93/33/34/561933334.db2.gz WPOUODNDDMGKFA-UHFFFAOYSA-N -2 2 583.502 3.971 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1 ZINC000028528813 561933466 /nfs/dbraw/zinc/93/34/66/561933466.db2.gz ABDQNRCWGSGNBQ-UHFFFAOYSA-N -2 2 547.494 3.830 1 0 KHAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1 ZINC000028528813 561933464 /nfs/dbraw/zinc/93/34/64/561933464.db2.gz ABDQNRCWGSGNBQ-UHFFFAOYSA-N -2 2 547.494 3.830 1 0 KHAFLL C/C(=C\CC(C/C=C(\C)C[NH2+][C@@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])O)[P@](=O)([O-])O)CNc1ccccc1C(=O)[O-] ZINC000028713751 561954148 /nfs/dbraw/zinc/95/41/48/561954148.db2.gz PZTDRFPYHNCJDO-RAWOPKKDSA-N -3 2 596.510 3.937 1 0 KHAFLL C/C(=C\CC(C/C=C(\C)C[NH2+][C@@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])O)[P@@](=O)([O-])O)CNc1ccccc1C(=O)[O-] ZINC000028713751 561954147 /nfs/dbraw/zinc/95/41/47/561954147.db2.gz PZTDRFPYHNCJDO-RAWOPKKDSA-N -3 2 596.510 3.937 1 0 KHAFLL C/C(=C\CC(C/C=C(\C)C[NH2+][C@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])O)[P@](=O)([O-])O)CNc1ccccc1C(=O)[O-] ZINC000028713752 561954219 /nfs/dbraw/zinc/95/42/19/561954219.db2.gz PZTDRFPYHNCJDO-WVEMBQOJSA-N -3 2 596.510 3.937 1 0 KHAFLL C/C(=C\CC(C/C=C(\C)C[NH2+][C@H](C(=O)[O-])c1ccccc1)(P(=O)([O-])O)[P@@](=O)([O-])O)CNc1ccccc1C(=O)[O-] ZINC000028713752 561954217 /nfs/dbraw/zinc/95/42/17/561954217.db2.gz PZTDRFPYHNCJDO-WVEMBQOJSA-N -3 2 596.510 3.937 1 0 KHAFLL CCCCCCN(CCCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000029548799 562030430 /nfs/dbraw/zinc/03/04/30/562030430.db2.gz FCRWDXPOECIYCC-DQEYMECFSA-N -2 2 599.662 3.544 1 0 KHAFLL CCCCCCN(CCCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000029548799 562030427 /nfs/dbraw/zinc/03/04/27/562030427.db2.gz FCRWDXPOECIYCC-DQEYMECFSA-N -2 2 599.662 3.544 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)COCc1ccccc1 ZINC000029552453 562031379 /nfs/dbraw/zinc/03/13/79/562031379.db2.gz ZMAIBWBHCRMQIZ-VMPREFPWSA-N -2 2 677.732 3.961 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)COCc1ccccc1 ZINC000029552453 562031377 /nfs/dbraw/zinc/03/13/77/562031377.db2.gz ZMAIBWBHCRMQIZ-VMPREFPWSA-N -2 2 677.732 3.961 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)Cc1ccccc1 ZINC000029554788 562031833 /nfs/dbraw/zinc/03/18/33/562031833.db2.gz NYGMBCUHOCYMQQ-NSOVKSMOSA-N -2 2 647.706 3.987 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)Cc1ccccc1 ZINC000029554788 562031832 /nfs/dbraw/zinc/03/18/32/562031832.db2.gz NYGMBCUHOCYMQQ-NSOVKSMOSA-N -2 2 647.706 3.987 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)CCc1cccnc1 ZINC000029556780 562032298 /nfs/dbraw/zinc/03/22/98/562032298.db2.gz SHRMXAUPIACQTJ-NSOVKSMOSA-N -2 2 662.721 3.772 1 0 KHAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)CCc1cccnc1 ZINC000029556780 562032297 /nfs/dbraw/zinc/03/22/97/562032297.db2.gz SHRMXAUPIACQTJ-NSOVKSMOSA-N -2 2 662.721 3.772 1 0 KHAFLL CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757850 562061375 /nfs/dbraw/zinc/06/13/75/562061375.db2.gz YOQHAAKCLBBODO-FCHUYYIVSA-N -2 2 670.828 3.986 1 0 KHAFLL CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757851 562061350 /nfs/dbraw/zinc/06/13/50/562061350.db2.gz YOQHAAKCLBBODO-VXKWHMMOSA-N -2 2 670.828 3.986 1 0 KHAFLL CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757852 562061345 /nfs/dbraw/zinc/06/13/45/562061345.db2.gz YOQHAAKCLBBODO-FGZHOGPDSA-N -2 2 670.828 3.986 1 0 KHAFLL CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-] ZINC000036757853 562061394 /nfs/dbraw/zinc/06/13/94/562061394.db2.gz YOQHAAKCLBBODO-YADHBBJMSA-N -2 2 670.828 3.986 1 0 KHAFLL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1C(=O)NC(P(=O)([O-])O)[P@](=O)([O-])O ZINC000049757337 562675881 /nfs/dbraw/zinc/67/58/81/562675881.db2.gz WOGMEGVMQVQBPT-ONBPECPDSA-N -2 2 593.506 3.843 1 0 KHAFLL C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccccc1C(=O)NC(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000049757337 562675880 /nfs/dbraw/zinc/67/58/80/562675880.db2.gz WOGMEGVMQVQBPT-ONBPECPDSA-N -2 2 593.506 3.843 1 0 KHAFLL CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O ZINC000049767158 562677406 /nfs/dbraw/zinc/67/74/06/562677406.db2.gz WIXLMRRCCRQZKG-UHFFFAOYSA-N -4 2 551.548 3.977 1 0 KHAFLL CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)NCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)C(F)(F)c1ccccc1 ZINC000072318548 562733281 /nfs/dbraw/zinc/73/32/81/562733281.db2.gz BGRJEZNNRNOXJX-VFESSNKJSA-N -2 2 698.590 3.716 1 0 KHAFLL CCOC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)NCCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)C(F)(F)c1ccccc1 ZINC000072318548 562733280 /nfs/dbraw/zinc/73/32/80/562733280.db2.gz BGRJEZNNRNOXJX-VFESSNKJSA-N -2 2 698.590 3.716 1 0 KHAFLL O=C([O-])C1=C(COC(=O)c2cccc(C(=O)c3cc(Cl)cc(C(=O)c4ccccc4O)c3[O-])c2O)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12 ZINC000095543079 562757083 /nfs/dbraw/zinc/75/70/83/562757083.db2.gz NFHIWKXCLBDNAL-GUZYMRFCSA-N -2 2 759.145 3.893 1 0 KHAFLL O=C(CCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12 ZINC000095548028 562759088 /nfs/dbraw/zinc/75/90/88/562759088.db2.gz MAUQCTPKDBPNCZ-UHFFFAOYSA-N -4 2 730.773 3.508 1 0 KHAFLL CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000095606757 562782383 /nfs/dbraw/zinc/78/23/83/562782383.db2.gz YGZGHANEFYTVGR-UHFFFAOYSA-N -2 2 727.495 3.781 1 0 KHAFLL CN(C)S(=O)(=O)c1ccc(CN(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000095606757 562782382 /nfs/dbraw/zinc/78/23/82/562782382.db2.gz YGZGHANEFYTVGR-UHFFFAOYSA-N -2 2 727.495 3.781 1 0 KHAFLL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)([O-])O)C[P@](=O)([O-])O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270872 562793499 /nfs/dbraw/zinc/79/34/99/562793499.db2.gz XKPRRKCIBNCOBV-JWQCQUIFSA-N -2 2 604.599 3.573 1 0 KHAFLL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CP(=O)([O-])O)C[P@@](=O)([O-])O)c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270872 562793498 /nfs/dbraw/zinc/79/34/98/562793498.db2.gz XKPRRKCIBNCOBV-JWQCQUIFSA-N -2 2 604.599 3.573 1 0 KHAFLL O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(O)c43)cc2)cc1 ZINC000169353778 562863563 /nfs/dbraw/zinc/86/35/63/562863563.db2.gz GJQZBXKHRGDUPU-UHFFFAOYSA-N -4 2 916.942 3.660 1 0 KHAFLL