smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@]12c3c(C)cc(O)c4c(=O)occ(c43)C(=O)[C@@H]1[C@@]13COC(=O)c4c([O-])cc(C)c(c41)C(=O)[C@@H]2[C@H]3OC(C)=O ZINC000001557747 551684367 /nfs/dbraw/zinc/68/43/67/551684367.db2.gz WBQDAYWQELBEPU-JSQINEQVSA-N -1 3 546.484 2.341 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004258491 552453649 /nfs/dbraw/zinc/45/36/49/552453649.db2.gz FHAFYTMDIMBRQD-URYJJRPLSA-N -1 3 592.525 2.255 40 0 KEABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005223464 552495258 /nfs/dbraw/zinc/49/52/58/552495258.db2.gz DHEYTJVPOXJDMJ-QJEZIUSSSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005223468 552495209 /nfs/dbraw/zinc/49/52/09/552495209.db2.gz DHEYTJVPOXJDMJ-UDEADWOUSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005223474 552495201 /nfs/dbraw/zinc/49/52/01/552495201.db2.gz DHEYTJVPOXJDMJ-ZLILOBPGSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005223479 552495175 /nfs/dbraw/zinc/49/51/75/552495175.db2.gz DHEYTJVPOXJDMJ-FMTGGWRCSA-N -1 3 579.580 2.044 40 0 KEABHM CO[C@]12c3c(C)cc(O)c4c(=O)occ(c43)C(=O)[C@@H]1[C@@]13COC(=O)c4c([O-])cc(C)c(c41)C(=O)[C@@H]2[C@@H]3OC(C)=O ZINC000005437135 552501977 /nfs/dbraw/zinc/50/19/77/552501977.db2.gz WBQDAYWQELBEPU-KKRCKIFXSA-N -1 3 546.484 2.341 40 0 KEABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC2)[n-]c3=O)cc1 ZINC000006161764 552554441 /nfs/dbraw/zinc/55/44/41/552554441.db2.gz ZIDMDLUIOBBSCS-UHFFFAOYSA-N -1 3 522.587 2.211 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000006161787 552554538 /nfs/dbraw/zinc/55/45/38/552554538.db2.gz QYJMPAPOJRVPQL-UHFFFAOYSA-N -1 3 526.550 2.454 40 0 KEABHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C2)[n-]c3=O)cc1 ZINC000006161862 552554926 /nfs/dbraw/zinc/55/49/26/552554926.db2.gz WVWNNAPMRMTWFD-SFHVURJKSA-N -1 3 522.587 2.211 40 0 KEABHM Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C2)[n-]c3=O)cc1 ZINC000006161863 552554948 /nfs/dbraw/zinc/55/49/48/552554948.db2.gz WVWNNAPMRMTWFD-GOSISDBHSA-N -1 3 522.587 2.211 40 0 KEABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000006161892 552554938 /nfs/dbraw/zinc/55/49/38/552554938.db2.gz ZUCOEZGDMSMNQS-INIZCTEOSA-N -1 3 526.550 2.042 40 0 KEABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000006161893 552554912 /nfs/dbraw/zinc/55/49/12/552554912.db2.gz ZUCOEZGDMSMNQS-MRXNPFEDSA-N -1 3 526.550 2.042 40 0 KEABHM COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)cc1 ZINC000006173181 552558959 /nfs/dbraw/zinc/55/89/59/552558959.db2.gz LIARREVHTWSGKK-IBGZPJMESA-N -1 3 522.587 2.226 40 0 KEABHM COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)cc1 ZINC000006173182 552558970 /nfs/dbraw/zinc/55/89/70/552558970.db2.gz LIARREVHTWSGKK-LJQANCHMSA-N -1 3 522.587 2.226 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1cccc(F)c1 ZINC000006173213 552558913 /nfs/dbraw/zinc/55/89/13/552558913.db2.gz MZZNCOLNIVDADN-UHFFFAOYSA-N -1 3 526.550 2.042 40 0 KEABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)cc1 ZINC000010331336 553333979 /nfs/dbraw/zinc/33/39/79/553333979.db2.gz IQEAWLHBKNIVHM-UHFFFAOYSA-N -1 3 510.638 2.343 40 0 KEABHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011026972 553338780 /nfs/dbraw/zinc/33/87/80/553338780.db2.gz DHEYTJVPOXJDMJ-QJJBCJIQSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011026973 553338769 /nfs/dbraw/zinc/33/87/69/553338769.db2.gz DHEYTJVPOXJDMJ-PUHDZGQXSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011026974 553338790 /nfs/dbraw/zinc/33/87/90/553338790.db2.gz DHEYTJVPOXJDMJ-UUNMLIRYSA-N -1 3 579.580 2.044 40 0 KEABHM CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3csc(C)n3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000011026975 553338765 /nfs/dbraw/zinc/33/87/65/553338765.db2.gz DHEYTJVPOXJDMJ-JMTTVTNBSA-N -1 3 579.580 2.044 40 0 KEABHM COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000015907283 553540697 /nfs/dbraw/zinc/54/06/97/553540697.db2.gz HETXXOBAIHMSLW-GOSISDBHSA-N -1 3 522.587 2.226 40 0 KEABHM COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(C)cc3)c(=O)[n-]2)C1 ZINC000015907286 553540733 /nfs/dbraw/zinc/54/07/33/553540733.db2.gz HETXXOBAIHMSLW-SFHVURJKSA-N -1 3 522.587 2.226 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1 ZINC000015987572 553549259 /nfs/dbraw/zinc/54/92/59/553549259.db2.gz XUAJUEOSHILZFJ-UHFFFAOYSA-N -1 3 508.560 2.315 40 0 KEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020031547 553665108 /nfs/dbraw/zinc/66/51/08/553665108.db2.gz YICGHEVMTSYWJQ-HNNXBMFYSA-N -1 3 516.041 2.116 40 0 KEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020031551 553665095 /nfs/dbraw/zinc/66/50/95/553665095.db2.gz YICGHEVMTSYWJQ-OAHLLOKOSA-N -1 3 516.041 2.116 40 0 KEABHM CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000020032531 553666288 /nfs/dbraw/zinc/66/62/88/553666288.db2.gz TUBGUBFYBPDHAR-UHFFFAOYSA-N -1 3 503.602 2.433 40 0 KEABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1C ZINC000020032535 553666297 /nfs/dbraw/zinc/66/62/97/553666297.db2.gz ZSJNTSOYDDCLGS-UHFFFAOYSA-N -1 3 503.602 2.447 40 0 KEABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000020032546 553666266 /nfs/dbraw/zinc/66/62/66/553666266.db2.gz QXYIXZCHKLZARM-UHFFFAOYSA-N -1 3 503.602 2.447 40 0 KEABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000020032559 553666228 /nfs/dbraw/zinc/66/62/28/553666228.db2.gz FEOKFVATBCIEOC-UHFFFAOYSA-N -1 3 503.602 2.447 40 0 KEABHM NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000020032566 553666255 /nfs/dbraw/zinc/66/62/55/553666255.db2.gz OODBLOZYZMGGOH-UHFFFAOYSA-N -1 3 509.993 2.483 40 0 KEABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000020032568 553666245 /nfs/dbraw/zinc/66/62/45/553666245.db2.gz DKEXPACXBZDJAH-UHFFFAOYSA-N -1 3 519.601 2.229 40 0 KEABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1 ZINC000020032718 553666557 /nfs/dbraw/zinc/66/65/57/553666557.db2.gz RRUAGQWHOAZGTH-UHFFFAOYSA-N -1 3 503.602 2.447 40 0 KEABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000020032819 553666597 /nfs/dbraw/zinc/66/65/97/553666597.db2.gz IVBUSKMIERDRRA-UHFFFAOYSA-N -1 3 507.565 2.278 40 0 KEABHM Cc1nc([N-]c2ncc(C(=O)Nc3c(Cl)cccc3CO)s2)cc(N2CCN(CCO)CC2)n1 ZINC000022060813 553725060 /nfs/dbraw/zinc/72/50/60/553725060.db2.gz KZNOWBHQESWSTD-UHFFFAOYSA-N -1 3 504.016 2.497 40 0 in-vitro KEABHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 ZINC000022228032 553727641 /nfs/dbraw/zinc/72/76/41/553727641.db2.gz HMXRITISOFKONN-UHFFFAOYSA-N -1 3 515.679 2.190 40 0 KEABHM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 ZINC000022610424 553748524 /nfs/dbraw/zinc/74/85/24/553748524.db2.gz RLJBGYCVOYZWKZ-LJQANCHMSA-N -1 3 502.531 2.328 40 0 KEABHM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)CC1 ZINC000022610426 553748541 /nfs/dbraw/zinc/74/85/41/553748541.db2.gz RLJBGYCVOYZWKZ-IBGZPJMESA-N -1 3 502.531 2.328 40 0 KEABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CC5)cc4)CC2)[n-]c3=O)c1 ZINC000038144987 554266742 /nfs/dbraw/zinc/26/67/42/554266742.db2.gz AYBFEZFCFPXQTM-UHFFFAOYSA-N -1 3 597.723 2.189 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000038144989 554266702 /nfs/dbraw/zinc/26/67/02/554266702.db2.gz KOVBZTPCIRBOOA-UHFFFAOYSA-N -1 3 587.659 2.123 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040399659 554284246 /nfs/dbraw/zinc/28/42/46/554284246.db2.gz KXVOVTDRQMZNIX-MRXNPFEDSA-N -1 3 509.450 2.290 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(F)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040399661 554284232 /nfs/dbraw/zinc/28/42/32/554284232.db2.gz KXVOVTDRQMZNIX-INIZCTEOSA-N -1 3 509.450 2.290 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040399853 554284324 /nfs/dbraw/zinc/28/43/24/554284324.db2.gz OKZJBXJJLLTIDT-KRWDZBQOSA-N -1 3 521.486 2.160 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(OC)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040399855 554284297 /nfs/dbraw/zinc/28/42/97/554284297.db2.gz OKZJBXJJLLTIDT-QGZVFWFLSA-N -1 3 521.486 2.160 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccccc4OC)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040400045 554284621 /nfs/dbraw/zinc/28/46/21/554284621.db2.gz TXCGMUZVPCWMBE-HNNXBMFYSA-N -1 3 521.486 2.160 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccccc4OC)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040400047 554284542 /nfs/dbraw/zinc/28/45/42/554284542.db2.gz TXCGMUZVPCWMBE-OAHLLOKOSA-N -1 3 521.486 2.160 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040400415 554284829 /nfs/dbraw/zinc/28/48/29/554284829.db2.gz CVGDVEGYWOSCPE-KRWDZBQOSA-N -1 3 505.487 2.460 40 0 KEABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(C)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000040400417 554284903 /nfs/dbraw/zinc/28/49/03/554284903.db2.gz CVGDVEGYWOSCPE-QGZVFWFLSA-N -1 3 505.487 2.460 40 0 KEABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1 ZINC000044850351 554305157 /nfs/dbraw/zinc/30/51/57/554305157.db2.gz RXVDYTDFDWGFBI-QGZVFWFLSA-N -1 3 510.638 2.343 40 0 KEABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)cc1 ZINC000044850355 554305218 /nfs/dbraw/zinc/30/52/18/554305218.db2.gz RXVDYTDFDWGFBI-KRWDZBQOSA-N -1 3 510.638 2.343 40 0 KEABHM O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000059574948 1066440176 /nfs/dbraw/zinc/44/01/76/1066440176.db2.gz FBENGCVQLDKVAT-AJYBTWMASA-N -1 3 580.306 2.459 40 0 KEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000059838408 554446314 /nfs/dbraw/zinc/44/63/14/554446314.db2.gz PVVCMVDYWQIDJJ-FQEVSTJZSA-N -1 3 538.047 2.202 40 0 KEABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000059838410 554446247 /nfs/dbraw/zinc/44/62/47/554446247.db2.gz PVVCMVDYWQIDJJ-HXUWFJFHSA-N -1 3 538.047 2.202 40 0 KEABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059851794 554448814 /nfs/dbraw/zinc/44/88/14/554448814.db2.gz HDCCUILOQNQZSH-UHFFFAOYSA-N -1 3 545.639 2.204 40 0 KEABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 ZINC000059851850 554448801 /nfs/dbraw/zinc/44/88/01/554448801.db2.gz SWWWLZXZSUEFLF-UHFFFAOYSA-N -1 3 533.628 2.442 40 0 KEABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059851899 554449242 /nfs/dbraw/zinc/44/92/42/554449242.db2.gz ROUDEIJELBPKON-UHFFFAOYSA-N -1 3 563.629 2.343 40 0 KEABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1Cl ZINC000059851935 554449298 /nfs/dbraw/zinc/44/92/98/554449298.db2.gz UPOSLMCAVLSMJP-UHFFFAOYSA-N -1 3 540.019 2.492 40 0 KEABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(Cl)c2)cc1 ZINC000059852190 554450455 /nfs/dbraw/zinc/45/04/55/554450455.db2.gz SXGBLCQRZHJPGO-UHFFFAOYSA-N -1 3 540.019 2.492 40 0 KEABHM O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc([O-])ccc1Cl ZINC000067890449 554535047 /nfs/dbraw/zinc/53/50/47/554535047.db2.gz XXIKGQHUGFOHCC-CLAROIROSA-N -1 3 529.943 2.106 40 0 biogenic,in-vitro KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070665115 553595742 /nfs/dbraw/zinc/59/57/42/553595742.db2.gz FHAFYTMDIMBRQD-VNFNVIIVSA-N -1 3 592.525 2.255 40 0 KEABHM COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1 ZINC000070672339 553602141 /nfs/dbraw/zinc/60/21/41/553602141.db2.gz OSPUWYWJNWIARF-UCWKTGAJSA-N -1 3 604.561 2.124 40 0 KEABHM COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1 ZINC000070672346 553602092 /nfs/dbraw/zinc/60/20/92/553602092.db2.gz OSPUWYWJNWIARF-MLZSXWJDSA-N -1 3 604.561 2.124 40 0 KEABHM CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672372 553602112 /nfs/dbraw/zinc/60/21/12/553602112.db2.gz OPQDOPWWBGEPER-YOGXEWEVSA-N -1 3 630.599 2.441 40 0 KEABHM CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672381 553601961 /nfs/dbraw/zinc/60/19/61/553601961.db2.gz OPQDOPWWBGEPER-DXKYAHCESA-N -1 3 630.599 2.441 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672392 553601977 /nfs/dbraw/zinc/60/19/77/553601977.db2.gz NWOGROLFEFUITG-URYJJRPLSA-N -1 3 576.526 2.419 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672398 553602064 /nfs/dbraw/zinc/60/20/64/553602064.db2.gz NWOGROLFEFUITG-VNFNVIIVSA-N -1 3 576.526 2.419 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672453 553602441 /nfs/dbraw/zinc/60/24/41/553602441.db2.gz NNWAGEQDNUVUNB-URYJJRPLSA-N -1 3 558.536 2.280 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070672459 553602449 /nfs/dbraw/zinc/60/24/49/553602449.db2.gz NNWAGEQDNUVUNB-VNFNVIIVSA-N -1 3 558.536 2.280 40 0 KEABHM CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc([O-])cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O ZINC000071789518 290688109 /nfs/dbraw/zinc/68/81/09/290688109.db2.gz IMRGSWAJVVVYOW-ZCARJHNXSA-N -1 3 500.588 2.401 40 0 biogenic,in-vitro KEABHM COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc([O-])cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077286261 553658433 /nfs/dbraw/zinc/65/84/33/553658433.db2.gz ZHWYIYHBFWANGL-YYDZWWTMSA-N -1 3 570.503 2.237 40 0 in-vitro KEABHM O=C([O-])[C@H]1O[C@@H](OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077293241 553660219 /nfs/dbraw/zinc/66/02/19/553660219.db2.gz ZFNLYKVTHNLKNZ-AMWBNRJOSA-N -1 3 551.995 2.342 40 0 world KEABHM CCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N[C@@H](CCc1ccccc1)C(=O)[O-] ZINC000095751823 553713267 /nfs/dbraw/zinc/71/32/67/553713267.db2.gz VYRMSBZJLSCWIF-UFYCRDLUSA-N -1 3 529.556 2.434 40 0 KEABHM COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1 ZINC000097997836 554040815 /nfs/dbraw/zinc/04/08/15/554040815.db2.gz OSPUWYWJNWIARF-MYIRVZICSA-N -1 3 604.561 2.124 40 0 KEABHM COc1ccc(OCC(=O)c2ccc(O[C@@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2[O-])cc1 ZINC000097997837 554040850 /nfs/dbraw/zinc/04/08/50/554040850.db2.gz OSPUWYWJNWIARF-MYHRABSESA-N -1 3 604.561 2.124 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000097998527 554041738 /nfs/dbraw/zinc/04/17/38/554041738.db2.gz NNWAGEQDNUVUNB-VNGQLYDISA-N -1 3 558.536 2.280 40 0 KEABHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccccc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000097998528 554041731 /nfs/dbraw/zinc/04/17/31/554041731.db2.gz NNWAGEQDNUVUNB-OBBCHVIHSA-N -1 3 558.536 2.280 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100072506 554202126 /nfs/dbraw/zinc/20/21/26/554202126.db2.gz NWOGROLFEFUITG-RKFAPSRVSA-N -1 3 576.526 2.419 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)COc3ccc(F)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100072522 554202419 /nfs/dbraw/zinc/20/24/19/554202419.db2.gz FHAFYTMDIMBRQD-RKFAPSRVSA-N -1 3 592.525 2.255 40 0 KEABHM CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100072546 554202470 /nfs/dbraw/zinc/20/24/70/554202470.db2.gz OPQDOPWWBGEPER-SAEUYMBFSA-N -1 3 630.599 2.441 40 0 KEABHM Cc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100445723 554393972 /nfs/dbraw/zinc/39/39/72/554393972.db2.gz NJBOTLIRLKMWRB-UHFFFAOYSA-N -1 3 567.035 2.481 40 0 KEABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100445730 554393958 /nfs/dbraw/zinc/39/39/58/554393958.db2.gz FQZSJWJBPHWPCM-UHFFFAOYSA-N -1 3 583.034 2.181 40 0 KEABHM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)cc1 ZINC000100445740 554393970 /nfs/dbraw/zinc/39/39/70/554393970.db2.gz ISATWIZJPDBVGY-UHFFFAOYSA-N -1 3 592.103 2.447 40 0 KEABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(-n5cnnn5)c(C)c4)CC2)[n-]c3=O)c1 ZINC000100445836 554393986 /nfs/dbraw/zinc/39/39/86/554393986.db2.gz YZKZJMVXCLRTPM-UHFFFAOYSA-N -1 3 560.644 2.444 40 0 KEABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100445841 554394256 /nfs/dbraw/zinc/39/42/56/554394256.db2.gz GFZTVYDZQLNGTO-UHFFFAOYSA-N -1 3 576.643 2.145 40 0 KEABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC2)[n-]c3=O)c1 ZINC000100445856 554394320 /nfs/dbraw/zinc/39/43/20/554394320.db2.gz BEESZPRNOGHHHO-UHFFFAOYSA-N -1 3 627.749 2.181 40 0 KEABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(-n5cnnn5)c(C)c4)CC2)[n-]c3=O)cc1 ZINC000100445915 554394410 /nfs/dbraw/zinc/39/44/10/554394410.db2.gz HPNHFKNWCOCNGP-UHFFFAOYSA-N -1 3 546.617 2.136 40 0 KEABHM Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC2)[n-]c3=O)cc1 ZINC000100445941 554394337 /nfs/dbraw/zinc/39/43/37/554394337.db2.gz QPRKYYDTAHKQCL-UHFFFAOYSA-N -1 3 571.685 2.102 40 0 KEABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000100446131 554394244 /nfs/dbraw/zinc/39/42/44/554394244.db2.gz FRGLPEXSBAMGER-UHFFFAOYSA-N -1 3 624.659 2.456 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000100446136 554394251 /nfs/dbraw/zinc/39/42/51/554394251.db2.gz TVSVZHCUASTXRM-UHFFFAOYSA-N -1 3 601.686 2.467 40 0 KEABHM Cc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100446251 554394676 /nfs/dbraw/zinc/39/46/76/554394676.db2.gz OTLVDPKIYAWLNF-UHFFFAOYSA-N -1 3 567.035 2.481 40 0 KEABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100446257 554394536 /nfs/dbraw/zinc/39/45/36/554394536.db2.gz RMRCTEPMRZWPQH-UHFFFAOYSA-N -1 3 583.034 2.181 40 0 KEABHM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000100446268 554394585 /nfs/dbraw/zinc/39/45/85/554394585.db2.gz XFIXFPVUVOTIQF-UHFFFAOYSA-N -1 3 592.103 2.447 40 0 KEABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000100446580 554394695 /nfs/dbraw/zinc/39/46/95/554394695.db2.gz CQNXAHPRLGJEDZ-UHFFFAOYSA-N -1 3 606.669 2.317 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000100446584 554394624 /nfs/dbraw/zinc/39/46/24/554394624.db2.gz ISXGBLIATJFSSI-UHFFFAOYSA-N -1 3 583.696 2.328 40 0 KEABHM COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000100447294 554394994 /nfs/dbraw/zinc/39/49/94/554394994.db2.gz FPSYHTWRYXWXHS-INIZCTEOSA-N -1 3 526.550 2.469 40 0 KEABHM COC(=O)c1ccccc1S(=O)(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000100447301 554395109 /nfs/dbraw/zinc/39/51/09/554395109.db2.gz FPSYHTWRYXWXHS-MRXNPFEDSA-N -1 3 526.550 2.469 40 0 KEABHM COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000100467237 554398057 /nfs/dbraw/zinc/39/80/57/554398057.db2.gz AIESRHRNWHSVAH-UHFFFAOYSA-N -1 3 526.550 2.469 40 0 KEABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(F)c4)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000100471664 554399121 /nfs/dbraw/zinc/39/91/21/554399121.db2.gz BDKJOHJGJVYAJP-UHFFFAOYSA-N -1 3 624.659 2.456 40 0 KEABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1 ZINC000100471711 554399132 /nfs/dbraw/zinc/39/91/32/554399132.db2.gz CQKANVSYRMFBLB-UHFFFAOYSA-N -1 3 601.686 2.467 40 0 KEABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100471776 554399197 /nfs/dbraw/zinc/39/91/97/554399197.db2.gz WIPFLFUABMPQGJ-UHFFFAOYSA-N -1 3 601.024 2.320 40 0 KEABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCO4)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000102579628 554972039 /nfs/dbraw/zinc/97/20/39/554972039.db2.gz RNTZZLCNXJPCLR-OEWGIKMGSA-N -1 3 616.572 2.051 40 0 KEABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc4c(c3)OCCO4)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102965728 555180229 /nfs/dbraw/zinc/18/02/29/555180229.db2.gz RNTZZLCNXJPCLR-ABVIYVDXSA-N -1 3 616.572 2.051 40 0 KEABHM 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