smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccccc1[C@H](c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c([O-])c1Br ZINC000028008268 561895983 /nfs/dbraw/zinc/89/59/83/561895983.db2.gz UEWLSRJNAUUMPJ-INIZCTEOSA-N -2 2 635.928 7.026 1 0 KKAFLL O=C([O-])c1ccccc1[C@H](c1cc(Br)c([O-])c(Br)c1)c1ccc(Br)c(O)c1Br ZINC000028008268 561895985 /nfs/dbraw/zinc/89/59/85/561895985.db2.gz UEWLSRJNAUUMPJ-INIZCTEOSA-N -2 2 635.928 7.026 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)c3ccccc3)cc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1 ZINC000028528724 561933291 /nfs/dbraw/zinc/93/32/91/561933291.db2.gz VTXUWEZRZAQYNG-UHFFFAOYSA-N -2 2 660.588 5.020 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)c3ccccc3)cc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1 ZINC000028528724 561933292 /nfs/dbraw/zinc/93/32/92/561933292.db2.gz VTXUWEZRZAQYNG-UHFFFAOYSA-N -2 2 660.588 5.020 1 0 KKAFLL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCC(=O)[O-])cc(=O)c-3c(O)c2OCCCOC(=O)CCC(=O)[O-])cc1 ZINC000473089835 562897498 /nfs/dbraw/zinc/89/74/98/562897498.db2.gz MJNLTKIIPMLVQO-UHFFFAOYSA-N -2 2 684.691 5.037 1 0 KKAFLL Oc1c(Cl)ccc(CCc2cc(Cl)c(O)c(-c3cc(CCc4ccc(Cl)c(O)c4Cl)cc(Cl)c3O)c2)c1Cl ZINC000029490879 565107189 /nfs/dbraw/zinc/10/71/89/565107189.db2.gz TXXVDUPOVDOCGE-UHFFFAOYSA-N -3 2 633.182 9.667 1 0 biogenic,in-vitro KKAFLL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@H]1[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000016052288 561753872 /nfs/dbraw/zinc/75/38/72/561753872.db2.gz IMPJIKIXNAGRCR-RRFVUZEHSA-N -2 2 617.639 5.214 1 0 in-vitro KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000028713748 561954203 /nfs/dbraw/zinc/95/42/03/561954203.db2.gz GNKAAMKWUBPWRS-KLCVKJMQSA-N -3 2 515.480 5.268 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@](=O)([O-])O ZINC000028713748 561954204 /nfs/dbraw/zinc/95/42/04/561954204.db2.gz GNKAAMKWUBPWRS-KLCVKJMQSA-N -3 2 515.480 5.268 1 0 KKAFLL COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)OP(=O)([O-])[O-])nc23)cc1OC ZINC000095547913 562758988 /nfs/dbraw/zinc/75/89/88/562758988.db2.gz XLFBRGRVUULXNF-DHIUTWEWSA-N -2 2 807.802 5.637 1 0 KKAFLL O=C(CCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12)Nc1ccc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c12 ZINC000095548022 562759050 /nfs/dbraw/zinc/75/90/50/562759050.db2.gz OMSZLVIFSYJSOJ-UHFFFAOYSA-N -4 2 800.908 5.458 1 0 KKAFLL O=C([O-])c1cc(NC(=O)C(Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095551631 562760361 /nfs/dbraw/zinc/76/03/61/562760361.db2.gz LOEYITZGURHILP-ZUQXEDMSSA-N -2 2 751.880 6.605 1 0 KKAFLL O=C([O-])c1ccccc1NS(=O)(=O)c1cc(O)c2ccc(NC(=O)Nc3ccc4c(O)cc(S(=O)(=O)Nc5ccccc5C(=O)[O-])cc4c3)cc2c1 ZINC000095616004 562787735 /nfs/dbraw/zinc/78/77/35/562787735.db2.gz HKKAUBGBWODUOE-UHFFFAOYSA-N -2 2 742.744 6.046 1 0 KKAFLL O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764442 562807781 /nfs/dbraw/zinc/80/77/81/562807781.db2.gz KDCDFBRQEIKTIR-XMMPIXPASA-N -2 2 605.494 5.952 1 0 KKAFLL O=C([O-])c1ccccc1[C@@H](c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c([O-])c1Br ZINC000028008264 561895945 /nfs/dbraw/zinc/89/59/45/561895945.db2.gz UEWLSRJNAUUMPJ-MRXNPFEDSA-N -2 2 635.928 7.026 1 0 KKAFLL O=C([O-])c1ccccc1[C@@H](c1cc(Br)c([O-])c(Br)c1)c1ccc(Br)c(O)c1Br ZINC000028008264 561895947 /nfs/dbraw/zinc/89/59/47/561895947.db2.gz UEWLSRJNAUUMPJ-MRXNPFEDSA-N -2 2 635.928 7.026 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)c(Br)c2)cc1 ZINC000028527620 561932581 /nfs/dbraw/zinc/93/25/81/561932581.db2.gz VYKLYBIUABMCLF-UHFFFAOYSA-N -2 2 704.464 5.049 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)c(Br)c2)cc1 ZINC000028527620 561932582 /nfs/dbraw/zinc/93/25/82/561932582.db2.gz VYKLYBIUABMCLF-UHFFFAOYSA-N -2 2 704.464 5.049 1 0 KKAFLL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095551633 562760356 /nfs/dbraw/zinc/76/03/56/562760356.db2.gz LOEYITZGURHILP-DPEHTEKTSA-N -2 2 751.880 6.605 1 0 KKAFLL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095551632 562760363 /nfs/dbraw/zinc/76/03/63/562760363.db2.gz LOEYITZGURHILP-QSABRTETSA-N -2 2 751.880 6.605 1 0 KKAFLL O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3cccc(S(=O)(=O)[O-])c3)cc2c1 ZINC000095615704 562787473 /nfs/dbraw/zinc/78/74/73/562787473.db2.gz JSTCOMLVYNBLPO-UHFFFAOYSA-N -2 2 814.854 5.143 1 0 KKAFLL O=C([O-])CSc1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(Cl)c(Cl)[nH]c2C(=O)c2ccc(SCC(=O)[O-])cc2O)c(O)c1 ZINC000224940509 562880675 /nfs/dbraw/zinc/88/06/75/562880675.db2.gz KGQRYDIHKSMFFL-UHFFFAOYSA-N -2 2 690.366 6.646 1 0 KKAFLL O=C([O-])c1ccc(C[C@@](Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000001547441 561677284 /nfs/dbraw/zinc/67/72/84/561677284.db2.gz NAUCBJQHAWOWPM-LJAQVGFWSA-N -2 2 550.494 6.218 1 0 KKAFLL O=C([O-])c1ccc(C[C@@](Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000001547441 561677285 /nfs/dbraw/zinc/67/72/85/561677285.db2.gz NAUCBJQHAWOWPM-LJAQVGFWSA-N -2 2 550.494 6.218 1 0 KKAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029555321 562031902 /nfs/dbraw/zinc/03/19/02/562031902.db2.gz WCUHKCCFNMZDPR-SVBPBHIXSA-N -2 2 701.676 5.077 1 0 KKAFLL CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000029555321 562031903 /nfs/dbraw/zinc/03/19/03/562031903.db2.gz WCUHKCCFNMZDPR-SVBPBHIXSA-N -2 2 701.676 5.077 1 0 KKAFLL COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc5c(c4O)C(=O)C[C@H](c4ccc(O)cc4)O5)c3)oc2c1 ZINC000044305383 562653413 /nfs/dbraw/zinc/65/34/13/562653413.db2.gz ZXANGSXNJUQYEC-RUZDIDTESA-N -2 2 568.534 5.673 1 0 KKAFLL COc1ccc(CNc2nc(NC[C@@H](C)OP(=O)([O-])[O-])nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccccc4)nc23)cc1OC ZINC000095547912 562758981 /nfs/dbraw/zinc/75/89/81/562758981.db2.gz XLFBRGRVUULXNF-XZOQPEGZSA-N -2 2 807.802 5.637 1 0 KKAFLL O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(I)cc3)c1)C1CC1)CCCCCC2 ZINC000100764438 562807735 /nfs/dbraw/zinc/80/77/35/562807735.db2.gz KDCDFBRQEIKTIR-DEOSSOPVSA-N -2 2 605.494 5.952 1 0 KKAFLL [NH3+][C@@H](CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1 ZINC000103238238 562819100 /nfs/dbraw/zinc/81/91/00/562819100.db2.gz PPBYWGCDODPUHM-NRFANRHFSA-N -2 2 533.443 5.451 1 0 KKAFLL CC1(C)CC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC(C)(C)C1 ZINC000016052430 561753870 /nfs/dbraw/zinc/75/38/70/561753870.db2.gz OSQARHVGUZHHGT-UHFFFAOYSA-N -2 2 510.450 6.356 1 0 in-vitro KKAFLL CC(=O)O[C@H](CCCOC(=O)[C@@H](OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029342058 562015521 /nfs/dbraw/zinc/01/55/21/562015521.db2.gz YJVSLTPJKJXRAT-REPVRFTASA-N -2 2 728.832 6.093 1 0 KKAFLL CC(=O)O[C@H](CCCOC(=O)C(OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029342058 562015523 /nfs/dbraw/zinc/01/55/23/562015523.db2.gz YJVSLTPJKJXRAT-REPVRFTASA-N -2 2 728.832 6.093 1 0 KKAFLL COc1ccc(-c2cc(O)c3c(=O)c4oc(C(=O)c5c(O)cc(O)cc5OC)c(-c5ccc(O)c(OC)c5)c4cc-3o2)cc1 ZINC000085611809 560069646 /nfs/dbraw/zinc/06/96/46/560069646.db2.gz HHHIETVLBCFJER-UHFFFAOYSA-N -3 2 596.544 5.952 1 0 biogenic,in-vitro KKAFLL Cc1cc(OCCCC(F)(F)[P@@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250609 562716263 /nfs/dbraw/zinc/71/62/63/562716263.db2.gz QZDVNZBJWPXLRH-UHFFFAOYSA-N -2 2 573.533 5.406 1 0 KKAFLL Cc1cc(OCCCC(F)(F)[P@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250609 562716264 /nfs/dbraw/zinc/71/62/64/562716264.db2.gz QZDVNZBJWPXLRH-UHFFFAOYSA-N -2 2 573.533 5.406 1 0 KKAFLL C[C@]([NH3+])(CO[P@](=O)([O-])O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)s1 ZINC000103238258 562819141 /nfs/dbraw/zinc/81/91/41/562819141.db2.gz JJLVIWVJQFULQY-VWLOTQADSA-N -2 2 564.522 6.358 1 0 KKAFLL CCCOc1c2cccc1Cc1cc(C(O)(P(=O)([O-])O)[P@@](=O)([O-])O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150558135 562844805 /nfs/dbraw/zinc/84/48/05/562844805.db2.gz WHSUUZXAOAGSJL-UHFFFAOYSA-N -4 2 698.642 5.810 1 0 KKAFLL CCCOc1c2cccc1Cc1cc(C(O)(P(=O)([O-])O)[P@](=O)([O-])O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150558135 562844806 /nfs/dbraw/zinc/84/48/06/562844806.db2.gz WHSUUZXAOAGSJL-UHFFFAOYSA-N -2 2 698.642 5.810 1 0 KKAFLL O=C(Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)Nc3ccc(Cl)c(S(=O)(=O)[O-])c3)cc2c1 ZINC000169305875 562853504 /nfs/dbraw/zinc/85/35/04/562853504.db2.gz SJIOPXRFHRQRRS-UHFFFAOYSA-N -2 2 883.744 6.450 1 0 in-vivo KKAFLL O=C([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990520 561764712 /nfs/dbraw/zinc/76/47/12/561764712.db2.gz IYTHPNDOVFLZCH-UHFFFAOYSA-N -2 2 688.563 6.348 1 0 KKAFLL O=C([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 ZINC000025990520 561764715 /nfs/dbraw/zinc/76/47/15/561764715.db2.gz IYTHPNDOVFLZCH-UHFFFAOYSA-N -2 2 688.563 6.348 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000029123793 561996942 /nfs/dbraw/zinc/99/69/42/561996942.db2.gz CURJGMZOEBUTAS-ZLIRQAPQSA-N -2 2 516.596 7.930 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C\CC(C/C=C(\C)CCC=C(C)C)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000029123793 561996943 /nfs/dbraw/zinc/99/69/43/561996943.db2.gz CURJGMZOEBUTAS-ZLIRQAPQSA-N -2 2 516.596 7.930 1 0 KKAFLL COc1ccc(-c2c3cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c([O-])c3oc2C(=O)c2c(O)cc(O)cc2OC)cc1 ZINC000085611818 560069637 /nfs/dbraw/zinc/06/96/37/560069637.db2.gz UASHDODILWBYEM-UHFFFAOYSA-N -2 2 596.544 5.952 1 0 biogenic,in-vitro KKAFLL Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])O)cc2)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(C[P@@](=O)([O-])O)cc2)ccc1C ZINC000082186941 562742499 /nfs/dbraw/zinc/74/24/99/562742499.db2.gz OWOFCYOKWIDRHS-UHFFFAOYSA-N -2 2 666.564 5.807 1 0 KKAFLL Cc1ccc(C(=O)Nc2ccc(CP(=O)([O-])O)cc2)cc1NC(=O)Nc1cc(C(=O)Nc2ccc(C[P@](=O)([O-])O)cc2)ccc1C ZINC000082186941 562742500 /nfs/dbraw/zinc/74/25/00/562742500.db2.gz OWOFCYOKWIDRHS-UHFFFAOYSA-N -2 2 666.564 5.807 1 0 KKAFLL O=C([O-])Cc1cccc(NS(=O)(=O)c2cc(O)c3ccc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)Nc6cccc(CC(=O)[O-])c6)cc5c4)cc3c2)c1 ZINC000095615877 562787613 /nfs/dbraw/zinc/78/76/13/562787613.db2.gz JWNTUOGQRDDYQT-UHFFFAOYSA-N -2 2 770.798 5.904 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)([P@@](=O)([O-])O)[P@](=O)([O-])CP(=O)([O-])O ZINC000084466163 562743181 /nfs/dbraw/zinc/74/31/81/562743181.db2.gz TUQAGTNGAAXCRF-NLWVVMTCSA-N -3 2 662.722 9.885 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)([P@](=O)([O-])CP(=O)([O-])O)[P@](=O)([O-])O ZINC000084466163 562743182 /nfs/dbraw/zinc/74/31/82/562743182.db2.gz TUQAGTNGAAXCRF-NLWVVMTCSA-N -3 2 662.722 9.885 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(P(=O)([O-])O)[P@](=O)([O-])C[P@@](=O)([O-])O ZINC000084466163 562743183 /nfs/dbraw/zinc/74/31/83/562743183.db2.gz TUQAGTNGAAXCRF-NLWVVMTCSA-N -3 2 662.722 9.885 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(P(=O)([O-])O)[P@](=O)([O-])C[P@](=O)([O-])O ZINC000084466163 562743184 /nfs/dbraw/zinc/74/31/84/562743184.db2.gz TUQAGTNGAAXCRF-NLWVVMTCSA-N -3 2 662.722 9.885 1 0 KKAFLL O=C([O-])c1cc(NS(=O)(=O)c2cc(O)c3ccc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)Nc6ccc(Cl)c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1Cl ZINC000095615858 562787578 /nfs/dbraw/zinc/78/75/78/562787578.db2.gz ZXMLAUIJSKCGPN-UHFFFAOYSA-N -2 2 811.634 7.353 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)([O-])O)[P@](=O)([O-])O)nn1 ZINC000096902516 562797430 /nfs/dbraw/zinc/79/74/30/562797430.db2.gz MYOLBQWMAKOOEU-FLPKSHQQSA-N -2 2 529.555 5.648 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1cc(CC(P(=O)([O-])O)[P@@](=O)([O-])O)nn1 ZINC000096902516 562797429 /nfs/dbraw/zinc/79/74/29/562797429.db2.gz MYOLBQWMAKOOEU-FLPKSHQQSA-N -2 2 529.555 5.648 1 0 KKAFLL Oc1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C=C\c1c(Cl)cc-2c(O)c1Cl ZINC000082181725 565121863 /nfs/dbraw/zinc/12/18/63/565121863.db2.gz MDOMQLVGLJBUIB-RQOWECAXSA-N -4 2 629.150 10.032 1 0 biogenic,in-vitro KKAFLL O=C([O-])c1ccc(C[C@](Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000014128041 561736769 /nfs/dbraw/zinc/73/67/69/561736769.db2.gz NAUCBJQHAWOWPM-GDLZYMKVSA-N -2 2 550.494 6.218 1 0 KKAFLL O=C([O-])c1ccc(C[C@](Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000014128041 561736771 /nfs/dbraw/zinc/73/67/71/561736771.db2.gz NAUCBJQHAWOWPM-GDLZYMKVSA-N -2 2 550.494 6.218 1 0 KKAFLL Oc1c(Cl)cc2c(c1Cl)CCc1cc(Cl)c(O)c(c1)-c1cc(cc(Cl)c1O)/C=C\c1ccc-2c(O)c1Cl ZINC000085947366 560066285 /nfs/dbraw/zinc/06/62/85/560066285.db2.gz SCOUMBPIYBHEHN-IWQZZHSRSA-N -4 2 594.705 9.379 1 0 biogenic,in-vitro KKAFLL COc1ccc(CNc2nc(NC[C@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OP(=O)([O-])[O-])nc23)cc1OC ZINC000095547914 562758985 /nfs/dbraw/zinc/75/89/85/562758985.db2.gz XLFBRGRVUULXNF-GOTSBHOMSA-N -2 2 807.802 5.637 1 0 KKAFLL O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H]1[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000016052287 561753869 /nfs/dbraw/zinc/75/38/69/561753869.db2.gz IMPJIKIXNAGRCR-HPWVJBTOSA-N -2 2 617.639 5.214 1 0 in-vitro KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000029124555 561997126 /nfs/dbraw/zinc/99/71/26/561997126.db2.gz FDCNIIPPKSZFPW-SPVNJZPXSA-N -3 2 583.599 6.994 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@](=O)([O-])O ZINC000029124555 561997128 /nfs/dbraw/zinc/99/71/28/561997128.db2.gz FDCNIIPPKSZFPW-SPVNJZPXSA-N -3 2 583.599 6.994 1 0 KKAFLL Cc1cc(OCCOCCOCCC(F)(F)[P@@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250626 562716277 /nfs/dbraw/zinc/71/62/77/562716277.db2.gz GYHWHZCJAIQDOJ-UHFFFAOYSA-N -2 2 647.612 5.049 1 0 KKAFLL Cc1cc(OCCOCCOCCC(F)(F)[P@](=O)([O-])O)ccc1CCc1cnc2c(N)nc3cc(CCC(=O)[O-])ccc3c2c1 ZINC000068250626 562716278 /nfs/dbraw/zinc/71/62/78/562716278.db2.gz GYHWHZCJAIQDOJ-UHFFFAOYSA-N -2 2 647.612 5.049 1 0 KKAFLL COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2-c2c(=O)c3c(O)cc(O)cc3oc2-c2ccc(OC)cc2)cc1 ZINC000473128643 562899978 /nfs/dbraw/zinc/89/99/78/562899978.db2.gz DMOBTVZLAWXNMN-UHFFFAOYSA-N -4 2 566.518 5.740 1 0 KKAFLL COc1ccc(-c2cc(O)c3c(=O)c4oc(C(=O)c5c(O)cc(O)cc5OC)c(-c5ccc(OC)c(O)c5)c4cc-3o2)cc1 ZINC000085611814 560069670 /nfs/dbraw/zinc/06/96/70/560069670.db2.gz WAILTZHTPABBBY-UHFFFAOYSA-N -3 2 596.544 5.952 1 0 biogenic,in-vitro KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\Cn1cc(CC(P(=O)([O-])O)[P@@](=O)([O-])O)nn1 ZINC000095597017 562777166 /nfs/dbraw/zinc/77/71/66/562777166.db2.gz MYOLBQWMAKOOEU-MZCMYSIXSA-N -2 2 529.555 5.648 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\Cn1cc(CC(P(=O)([O-])O)[P@](=O)([O-])O)nn1 ZINC000095597017 562777167 /nfs/dbraw/zinc/77/71/67/562777167.db2.gz MYOLBQWMAKOOEU-MZCMYSIXSA-N -2 2 529.555 5.648 1 0 KKAFLL O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173054 562809650 /nfs/dbraw/zinc/80/96/50/562809650.db2.gz GCJOKTSHIPTQAE-XMMPIXPASA-N -2 2 615.592 7.385 1 0 KKAFLL Cc1[nH]c([C@@](C)([NH3+])CO[P@](=O)([O-])O)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 ZINC000103238248 562819133 /nfs/dbraw/zinc/81/91/33/562819133.db2.gz MZRFCNKANHZIHD-SANMLTNESA-N -2 2 561.497 5.933 1 0 KKAFLL CCCOc1c2cccc1Cc1cc(C(P(=O)([O-])O)[P@@](=O)([O-])O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150584505 562845710 /nfs/dbraw/zinc/84/57/10/562845710.db2.gz VCFWCXCSQNOFRX-UHFFFAOYSA-N -2 2 682.643 6.706 1 0 KKAFLL CCCOc1c2cccc1Cc1cc(C(P(=O)([O-])O)[P@](=O)([O-])O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000150584505 562845711 /nfs/dbraw/zinc/84/57/11/562845711.db2.gz VCFWCXCSQNOFRX-UHFFFAOYSA-N -2 2 682.643 6.706 1 0 KKAFLL [O-]c1c(Br)cc(/C=C/c2cccc(/C=C/c3cc(Br)c([O-])c(Br)c3)n2)cc1Br ZINC000082186718 562742470 /nfs/dbraw/zinc/74/24/70/562742470.db2.gz JMPQADBLBNWFFC-YDFGWWAZSA-N -2 2 630.956 7.884 1 0 KKAFLL COc1ccc(-c2oc3c(CC=C(C)C)c(OCCOC(=O)CCCC(=O)[O-])cc(=O)c-3c(O)c2OCCOC(=O)CCCC(=O)[O-])cc1 ZINC000473090279 562897519 /nfs/dbraw/zinc/89/75/19/562897519.db2.gz NXYVYSRVVCVSIU-UHFFFAOYSA-N -2 2 684.691 5.037 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000028713754 561954256 /nfs/dbraw/zinc/95/42/56/561954256.db2.gz FDCNIIPPKSZFPW-NUYYHYSYSA-N -3 2 583.599 6.994 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CC/C=C(\C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@](=O)([O-])O ZINC000028713754 561954258 /nfs/dbraw/zinc/95/42/58/561954258.db2.gz FDCNIIPPKSZFPW-NUYYHYSYSA-N -3 2 583.599 6.994 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000029124553 561997138 /nfs/dbraw/zinc/99/71/38/561997138.db2.gz GNKAAMKWUBPWRS-LOEKEGPCSA-N -3 2 515.480 5.268 1 0 KKAFLL CC(C)=CCC/C(C)=C/CC(C/C=C(/C)CNc1ccccc1C(=O)[O-])(P(=O)([O-])O)[P@](=O)([O-])O ZINC000029124553 561997140 /nfs/dbraw/zinc/99/71/40/561997140.db2.gz GNKAAMKWUBPWRS-LOEKEGPCSA-N -3 2 515.480 5.268 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)[P@](=O)([O-])O)cc3c2)cc1 ZINC000082164765 562741271 /nfs/dbraw/zinc/74/12/71/562741271.db2.gz SSOMGKXRFNKWLO-UHFFFAOYSA-N -2 2 693.618 5.579 1 0 KKAFLL O=C([O-])COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)[P@@](=O)([O-])O)cc3c2)cc1 ZINC000082164765 562741272 /nfs/dbraw/zinc/74/12/72/562741272.db2.gz SSOMGKXRFNKWLO-UHFFFAOYSA-N -2 2 693.618 5.579 1 0 KKAFLL O=C([O-])c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)[O-])c1 ZINC000095551634 562760347 /nfs/dbraw/zinc/76/03/47/562760347.db2.gz LOEYITZGURHILP-MSCDDVAISA-N -2 2 751.880 6.605 1 0 KKAFLL O=C([O-])c1cccc(NS(=O)(=O)c2cc(O)c3ccc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)Nc6cccc(C(=O)[O-])c6)cc5c4)cc3c2)c1 ZINC000095615107 562787121 /nfs/dbraw/zinc/78/71/21/562787121.db2.gz MHCWKRNSIGITDV-UHFFFAOYSA-N -2 2 742.744 6.046 1 0 KKAFLL CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@H]4C[C@H](C(=O)[C@]1(C/C=C(/C)C(=O)[O-])OC4(C)C)[C@H](S(=O)(=O)[O-])[C@H]2C3=O ZINC000095559799 562762856 /nfs/dbraw/zinc/76/28/56/562762856.db2.gz VYZBIJXUFDJCGJ-LOCQHHKWSA-N -3 2 710.842 6.186 1 0 KKAFLL O=C([O-])c1cccc(NS(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6cccc(C(=O)[O-])c6O)cc5c4)cc3c2)c1O ZINC000095615941 562787654 /nfs/dbraw/zinc/78/76/54/562787654.db2.gz WMRIUMJAKBVKJY-UHFFFAOYSA-N -2 2 742.744 6.046 1 0 KKAFLL O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc(C(F)(F)F)c(C(F)(F)F)c3)c1)C1CC1)CCCCCC2 ZINC000101173051 562809635 /nfs/dbraw/zinc/80/96/35/562809635.db2.gz GCJOKTSHIPTQAE-DEOSSOPVSA-N -2 2 615.592 7.385 1 0 KKAFLL CC(=O)O[C@H](CCCOC(=O)[C@H](OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029342060 562015469 /nfs/dbraw/zinc/01/54/69/562015469.db2.gz YJVSLTPJKJXRAT-VAKKXOSISA-N -2 2 728.832 6.093 1 0 KKAFLL CC(=O)O[C@H](CCCOC(=O)C(OC(=O)CCCCCCCCCCOc1ccccc1)C(=O)O[C@H](CC(=O)[O-])C(=O)[O-])[C@H](C)Cc1ccccc1 ZINC000029342060 562015471 /nfs/dbraw/zinc/01/54/71/562015471.db2.gz YJVSLTPJKJXRAT-VAKKXOSISA-N -2 2 728.832 6.093 1 0 KKAFLL COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccccc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OP(=O)([O-])[O-])nc23)cc1OC ZINC000095547915 562758972 /nfs/dbraw/zinc/75/89/72/562758972.db2.gz XLFBRGRVUULXNF-PKTZIBPZSA-N -2 2 807.802 5.637 1 0 KKAFLL C[C@]([NH3+])(CO[P@](=O)([O-])O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)cs1 ZINC000103238254 562819122 /nfs/dbraw/zinc/81/91/22/562819122.db2.gz FHWBNBVOHYUEOO-VWLOTQADSA-N -2 2 564.522 6.358 1 0 KKAFLL