smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(N)c(S(=O)(=O)[O-])c3)=C(Cl)C2=O)cc1S(=O)(=O)[O-] ZINC000003070080 552285035 /nfs/dbraw/zinc/28/50/35/552285035.db2.gz CLQJOQKSLHAHHF-UHFFFAOYSA-N -2 0 549.370 1.921 50 30 KDEARL Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccc(C(=O)[O-])cc2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003764885 552414160 /nfs/dbraw/zinc/41/41/60/552414160.db2.gz UYLQWAMFJOIHSM-UHFFFAOYSA-N -3 0 558.594 1.780 50 30 KDEARL Cc1cc(C2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O ZINC000004261885 552454139 /nfs/dbraw/zinc/45/41/39/552454139.db2.gz ORZHVTYKPFFVMG-UHFFFAOYSA-N -4 0 672.665 1.668 50 30 in-vitro KDEARL COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)c(OC)c1OC ZINC000008789975 553146146 /nfs/dbraw/zinc/14/61/46/553146146.db2.gz RVWFRCOBAPTBDG-VHXYRJIDSA-N -2 0 501.444 1.752 50 30 biogenic KDEARL COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc2C1=O ZINC000008790845 553146595 /nfs/dbraw/zinc/14/65/95/553146595.db2.gz USMQMJBGKHKWGA-MLTJAMEPSA-N -2 0 501.444 1.752 50 30 biogenic KDEARL COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008876813 553175489 /nfs/dbraw/zinc/17/54/89/553175489.db2.gz LLBJCKPMQRGFSF-CVBXNJQQSA-N -2 0 501.444 1.752 50 30 biogenic KDEARL C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000070696904 553612019 /nfs/dbraw/zinc/61/20/19/553612019.db2.gz CYPIXVRTJGKKNM-DAONOPKXSA-N -2 0 589.638 1.755 50 30 biogenic KDEARL C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000070696907 553611973 /nfs/dbraw/zinc/61/19/73/553611973.db2.gz CYPIXVRTJGKKNM-FOJGTCTBSA-N -2 0 589.638 1.755 50 30 biogenic KDEARL C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000070698168 553613872 /nfs/dbraw/zinc/61/38/72/553613872.db2.gz UOWIGSMAWPYABZ-OZCIGDLKSA-N -2 0 577.627 1.157 50 30 biogenic KDEARL C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000070698173 553613883 /nfs/dbraw/zinc/61/38/83/553613883.db2.gz UOWIGSMAWPYABZ-ITFNWKMYSA-N -2 0 577.627 1.157 50 30 biogenic KDEARL C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000070698899 553614914 /nfs/dbraw/zinc/61/49/14/553614914.db2.gz KGNLUKFGQZPFST-XPXUCPKLSA-N -2 0 591.654 1.547 50 30 biogenic KDEARL C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000070698909 553614954 /nfs/dbraw/zinc/61/49/54/553614954.db2.gz KGNLUKFGQZPFST-GAHKXGHPSA-N -2 0 591.654 1.547 50 30 biogenic KDEARL COc1ccc([N-]S(=O)(=O)c2cc(NN=C3C(=O)[N-]C(=O)NC3=O)ccc2OC)cc1Br ZINC000072135810 553644295 /nfs/dbraw/zinc/64/42/95/553644295.db2.gz LWZPSFIUQXHHMS-UHFFFAOYSA-N -2 0 526.325 1.401 50 30 KDEARL CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096014554 553716294 /nfs/dbraw/zinc/71/62/94/553716294.db2.gz CNKJPHSEFDPYDB-HSJNEKGZSA-N -4 0 921.794 1.805 50 30 endogenous,in-man KDEARL CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096014975 553716312 /nfs/dbraw/zinc/71/63/12/553716312.db2.gz KQMZYOXOBSXMII-CECATXLMSA-N -4 0 893.740 1.025 50 30 in-vivo,metabolite KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC000097949352 553801703 /nfs/dbraw/zinc/80/17/03/553801703.db2.gz LKXJHTKDXMQMDM-DICZBTHZSA-N -3 0 666.591 1.600 50 30 in-vitro KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC000097949355 553801628 /nfs/dbraw/zinc/80/16/28/553801628.db2.gz ANFYVAHJWGJYAT-QLCNXWICSA-N -7 0 826.549 1.834 50 30 in-vitro KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC ZINC000097949358 553801608 /nfs/dbraw/zinc/80/16/08/553801608.db2.gz LKXJHTKDXMQMDM-UCGOVMIJSA-N -3 0 666.591 1.600 50 30 in-vitro KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC000097949360 553801654 /nfs/dbraw/zinc/80/16/54/553801654.db2.gz XLNCEHRXXWQMPK-AWGZLWLLSA-N -5 0 746.570 1.717 50 30 in-vitro KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC000097972490 553967064 /nfs/dbraw/zinc/96/70/64/553967064.db2.gz XLNCEHRXXWQMPK-MJUMVPIBSA-N -5 0 746.570 1.717 50 30 in-vitro KDEARL O=C1C=CC(NNc2ccc(C=Cc3ccc(NNC4=CC(=O)C(=O)C=C4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)=CC1=O ZINC000136709887 571449753 /nfs/dbraw/zinc/44/97/53/571449753.db2.gz NORWGZMAZLRSLJ-OWOJBTEDSA-N -2 0 612.598 1.367 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCCCCCC ZINC000150339754 571457620 /nfs/dbraw/zinc/45/76/20/571457620.db2.gz SNIQYSSXZJPPEL-LKTRINTESA-N -3 0 666.591 1.600 50 30 in-vitro KDEARL Cc1cc(/C(c2ccccc2S(=O)(=O)[O-])=C2/C=C(C)C(=O)C(CN(CC(=O)[O-])CC(=O)[O-])=C2)cc(CN(CC(=O)[O-])CC(=O)[O-])c1O ZINC000150342923 571458800 /nfs/dbraw/zinc/45/88/00/571458800.db2.gz SESORLVFYDXIDP-ZTKZIYFRSA-N -5 0 672.665 1.647 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC000150344366 571459290 /nfs/dbraw/zinc/45/92/90/571459290.db2.gz QXHVLVSULWMTCV-DICZBTHZSA-N -5 0 746.570 1.717 50 30 in-vitro KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000253502748 572295662 /nfs/dbraw/zinc/29/56/62/572295662.db2.gz UOWIGSMAWPYABZ-IFBGGMQASA-N -2 0 577.627 1.157 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000253502751 572295674 /nfs/dbraw/zinc/29/56/74/572295674.db2.gz UOWIGSMAWPYABZ-NEFGDHAMSA-N -2 0 577.627 1.157 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000253502756 572295658 /nfs/dbraw/zinc/29/56/58/572295658.db2.gz UOWIGSMAWPYABZ-XKFZRFILSA-N -2 0 577.627 1.157 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000253502759 572295656 /nfs/dbraw/zinc/29/56/56/572295656.db2.gz UOWIGSMAWPYABZ-YGXDYSLVSA-N -2 0 577.627 1.157 50 30 KDEARL C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253504485 572296671 /nfs/dbraw/zinc/29/66/71/572296671.db2.gz CYPIXVRTJGKKNM-GSHPFMNRSA-N -2 0 589.638 1.755 50 30 KDEARL C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253504491 572296669 /nfs/dbraw/zinc/29/66/69/572296669.db2.gz CYPIXVRTJGKKNM-PGKSWXEDSA-N -2 0 589.638 1.755 50 30 KDEARL C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000253504495 572296666 /nfs/dbraw/zinc/29/66/66/572296666.db2.gz CYPIXVRTJGKKNM-PQYJZYBZSA-N -2 0 589.638 1.755 50 30 KDEARL C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000253504499 572296679 /nfs/dbraw/zinc/29/66/79/572296679.db2.gz CYPIXVRTJGKKNM-VHGYVSSVSA-N -2 0 589.638 1.755 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253506814 572297583 /nfs/dbraw/zinc/29/75/83/572297583.db2.gz YFNSCKARIFNYIQ-AZVLUJOMSA-N -2 0 589.638 1.323 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000253506817 572297515 /nfs/dbraw/zinc/29/75/15/572297515.db2.gz YFNSCKARIFNYIQ-OLHWVZHGSA-N -2 0 589.638 1.323 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000253506818 572297575 /nfs/dbraw/zinc/29/75/75/572297575.db2.gz YFNSCKARIFNYIQ-UMKVZUDGSA-N -2 0 589.638 1.323 50 30 KDEARL COC(=O)C(=N[N-]c1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)C(=N[N-]c1ccc(C)cc1)C(=O)OC ZINC000254716794 1066414916 /nfs/dbraw/zinc/41/49/16/1066414916.db2.gz UJCQVTWYTYZMCI-UHFFFAOYSA-N -2 0 524.577 1.588 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000254821803 572303699 /nfs/dbraw/zinc/30/36/99/572303699.db2.gz KGNLUKFGQZPFST-AZVLUJOMSA-N -2 0 591.654 1.547 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000254821804 572303675 /nfs/dbraw/zinc/30/36/75/572303675.db2.gz KGNLUKFGQZPFST-KSNQQPBDSA-N -2 0 591.654 1.547 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000254821805 572303637 /nfs/dbraw/zinc/30/36/37/572303637.db2.gz KGNLUKFGQZPFST-OLHWVZHGSA-N -2 0 591.654 1.547 50 30 KDEARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000254821806 572303695 /nfs/dbraw/zinc/30/36/95/572303695.db2.gz KGNLUKFGQZPFST-UMKVZUDGSA-N -2 0 591.654 1.547 50 30 KDEARL CC(=O)NCCCCCC(=O)NCC=Cc1cn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000328578975 572146308 /nfs/dbraw/zinc/14/63/08/572146308.db2.gz CYRZODCFBCHSSQ-KNQZRCRRSA-N -4 0 678.418 1.447 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC001501016264 1066420207 /nfs/dbraw/zinc/42/02/07/1066420207.db2.gz ANFYVAHJWGJYAT-AYKPBSGCSA-N -7 0 826.549 1.834 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC001501016265 1066420275 /nfs/dbraw/zinc/42/02/75/1066420275.db2.gz ANFYVAHJWGJYAT-RIBZORGESA-N -7 0 826.549 1.834 50 30 KDEARL 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1.600 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC001501016299 1066420187 /nfs/dbraw/zinc/42/01/87/1066420187.db2.gz LKXJHTKDXMQMDM-WKIOSHABSA-N -3 0 666.591 1.600 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O)OC(=O)CCCCCCC ZINC001501016332 1066420127 /nfs/dbraw/zinc/42/01/27/1066420127.db2.gz QXHVLVSULWMTCV-PSDMEASCSA-N -5 0 746.570 1.717 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC ZINC001501016334 1066420289 /nfs/dbraw/zinc/42/02/89/1066420289.db2.gz QXHVLVSULWMTCV-WKIOSHABSA-N -5 0 746.570 1.717 50 30 KDEARL CCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC ZINC001501016370 1066420168 /nfs/dbraw/zinc/42/01/68/1066420168.db2.gz SNIQYSSXZJPPEL-AYKPBSGCSA-N 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