smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2c(n1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2 ZINC000001605633 560182932 /nfs/dbraw/zinc/18/29/32/560182932.db2.gz IQOVRBYGMACLKN-RYUDHWBXSA-N -2 0 444.452 -1.438 1 0 in-vitro IAAFRL [NH3+][C@@H](CCC(=O)N[C@@H](CCS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000008681561 562961725 /nfs/dbraw/zinc/96/17/25/562961725.db2.gz RAVJTVCBLBWCKV-CIUDSAMLSA-N -3 0 437.427 -2.085 1 0 IAAFRL [NH3+][C@@H](CCC(=O)N[C@@H](CCS[C@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000008681562 562961677 /nfs/dbraw/zinc/96/16/77/562961677.db2.gz RAVJTVCBLBWCKV-XHNCKOQMSA-N -3 0 437.427 -2.085 1 0 IAAFRL O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000012496134 571694819 /nfs/dbraw/zinc/69/48/19/571694819.db2.gz JPXZQMKKFWMMGK-CRKDRTNXSA-N -3 0 428.187 -1.623 1 0 endogenous,in-man IAAFRL O=c1n(CCCOP(=O)([O-])[O-])c2c([nH]c(=O)[nH]c2=O)n1C[C@H](O)[C@H](O)[C@H](O)CO ZINC000012501842 562982571 /nfs/dbraw/zinc/98/25/71/562982571.db2.gz KPHFGOGGKPGLTM-OOZYFLPDSA-N -2 0 440.302 -4.246 1 0 in-vivo IAAFRL C[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000013440674 562986190 /nfs/dbraw/zinc/98/61/90/562986190.db2.gz QLMZPABFHXYEKN-XAMCCFCMSA-N -3 0 434.358 -3.703 1 0 IAAFRL CC(C)C[C@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000013487214 562989340 /nfs/dbraw/zinc/98/93/40/562989340.db2.gz WOELGXZWKAHHFH-IINAIABHSA-N -2 0 436.358 -1.349 1 0 IAAFRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000013487219 562989349 /nfs/dbraw/zinc/98/93/49/562989349.db2.gz FDQHTCAEJRXJHY-FAMUSVHTSA-N -3 0 438.286 -2.921 1 0 IAAFRL Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])N=P([O-])([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000013507801 562991087 /nfs/dbraw/zinc/99/10/87/562991087.db2.gz SSJHDOWLBRJETR-UUOKFMHZSA-N -4 0 442.218 -2.880 1 0 IAAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])N=P([O-])([O-])[O-])[C@@H](O)[C@H]1O ZINC000013508991 562991054 /nfs/dbraw/zinc/99/10/54/562991054.db2.gz FJNYKURUYWTJIG-KQYNXXCUSA-N -4 0 426.219 -2.173 1 0 in-vitro IAAFRL O=P([O-])([O-])OC[C@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O ZINC000013683834 563001028 /nfs/dbraw/zinc/00/10/28/563001028.db2.gz OTRMZOXLRJYKRS-XUUWZHRGSA-N -6 0 434.120 -2.828 1 0 IAAFRL O=P([O-])([O-])OCC[C@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O ZINC000013683838 563001061 /nfs/dbraw/zinc/00/10/61/563001061.db2.gz UYDQUDLNEPVDDF-JAJWTYFOSA-N -6 0 448.147 -2.438 1 0 IAAFRL O=P([O-])([O-])OC[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O ZINC000013683845 563001030 /nfs/dbraw/zinc/00/10/30/563001030.db2.gz OTRMZOXLRJYKRS-VOQCIKJUSA-N -6 0 434.120 -2.828 1 0 IAAFRL O=P([O-])([O-])OCC[C@@H]1O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O ZINC000013683849 563001018 /nfs/dbraw/zinc/00/10/18/563001018.db2.gz UYDQUDLNEPVDDF-BZCSJUTBSA-N -6 0 448.147 -2.438 1 0 IAAFRL Cn1cnc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c1=N ZINC000013776828 563005886 /nfs/dbraw/zinc/00/58/86/563005886.db2.gz ISFCHLQYVOFFBP-XLPZGREQSA-O -4 0 426.239 -1.287 1 0 IAAFRL [NH3+][C@H](CCC(=O)N[C@@H](CCS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013783800 563006942 /nfs/dbraw/zinc/00/69/42/563006942.db2.gz RAVJTVCBLBWCKV-VGMNWLOBSA-N -3 0 437.427 -2.085 1 0 IAAFRL [NH3+][C@H](CCC(=O)N[C@H](CCS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000013783802 563006929 /nfs/dbraw/zinc/00/69/29/563006929.db2.gz RAVJTVCBLBWCKV-HLTSFMKQSA-N -3 0 437.427 -2.085 1 0 IAAFRL Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013797165 563007491 /nfs/dbraw/zinc/00/74/91/563007491.db2.gz HLOADLNVPDIIIB-KVQBGUIXSA-N -4 0 427.203 -1.424 1 0 in-vitro IAAFRL [NH3+][C@@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014714810 560224736 /nfs/dbraw/zinc/22/47/36/560224736.db2.gz SIAZVTIHOHTZDD-PWJLMRLQSA-N -2 0 448.385 -4.223 1 0 in-vitro IAAFRL [NH3+][C@H](CNC(=O)C[C@@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014714812 560224840 /nfs/dbraw/zinc/22/48/40/560224840.db2.gz SIAZVTIHOHTZDD-BCTVWOGZSA-N -2 0 448.385 -4.223 1 0 in-vitro IAAFRL [NH3+][C@@H](CNC(=O)C[C@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014714814 560224899 /nfs/dbraw/zinc/22/48/99/560224899.db2.gz SIAZVTIHOHTZDD-ZKANADHPSA-N -2 0 448.385 -4.223 1 0 in-vitro IAAFRL [NH3+][C@H](CNC(=O)C[C@](O)(CC(=O)NCCNC(=O)CCC(=O)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014714816 560224843 /nfs/dbraw/zinc/22/48/43/560224843.db2.gz SIAZVTIHOHTZDD-VPTHRUTESA-N -2 0 448.385 -4.223 1 0 in-vitro IAAFRL NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000022925447 563025831 /nfs/dbraw/zinc/02/58/31/563025831.db2.gz ZTPWMQJROAZXLQ-UHFFFAOYSA-N -3 0 446.438 -1.870 1 0 IAAFRL CC1(C)[C@H](C(=O)N2CCC[C@@H]2C(=O)[O-])N2C(=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2S1(=O)=O ZINC000026380930 563031386 /nfs/dbraw/zinc/03/13/86/563031386.db2.gz VCYCWPPQOSGYRO-HGIWHZBTSA-N -2 0 441.384 -1.147 1 0 IAAFRL CC1(C)[C@H](C(=O)N2CCC[C@@H]2C(=O)[O-])N2C(=O)[C@H]([N-]C(=O)C(F)(F)F)[C@H]2S1(=O)=O ZINC000026381541 563031470 /nfs/dbraw/zinc/03/14/70/563031470.db2.gz VCYCWPPQOSGYRO-OFHVYEONSA-N -2 0 441.384 -1.147 1 0 IAAFRL O=C([O-])C1=C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O[C@](CF)(OP(=O)([O-])[O-])C(=O)[O-])C1 ZINC000026728103 563035824 /nfs/dbraw/zinc/03/58/24/563035824.db2.gz HTMVUWTXBMZROV-QGOVLLJGSA-N -6 0 440.162 -1.515 1 0 IAAFRL CCCOC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000026834169 563037233 /nfs/dbraw/zinc/03/72/33/563037233.db2.gz GXLFKBHETGRQMH-UHFFFAOYSA-N -3 0 435.430 -1.816 1 0 IAAFRL CCCNC(=O)CN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000026834419 563037282 /nfs/dbraw/zinc/03/72/82/563037282.db2.gz KKADZKRJBLTBSF-UHFFFAOYSA-N -3 0 434.446 -2.243 1 0 IAAFRL O=C([O-])CN(CC[N@H+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000027107367 563039878 /nfs/dbraw/zinc/03/98/78/563039878.db2.gz AOBBBGYEGNXRPX-CHWSQXEVSA-N -4 0 447.441 -1.373 1 0 IAAFRL NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027640134 563044995 /nfs/dbraw/zinc/04/49/95/563044995.db2.gz DARUJPOMBKSIIU-NSHDSACASA-N -2 0 444.422 -2.386 1 0 IAAFRL NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000027648901 563045146 /nfs/dbraw/zinc/04/51/46/563045146.db2.gz JZOYXPSJRIVURS-JTQLQIEISA-N -2 0 430.395 -2.776 1 0 IAAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])CS(=O)(=O)[O-])[C@@H](O)[C@H]1O ZINC000031416716 563083334 /nfs/dbraw/zinc/08/33/34/563083334.db2.gz KHJWGJQWZBBXEI-IOSLPCCCSA-N -2 0 425.316 -1.925 1 0 IAAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](N)(=O)[O-])[C@@H](O)[C@H]1O ZINC000031976945 563083917 /nfs/dbraw/zinc/08/39/17/563083917.db2.gz FQMDCEJHLOLKLI-KQYNXXCUSA-N -2 0 426.219 -1.780 1 0 in-vitro IAAFRL O=c1ccn(COCCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)[nH]1 ZINC000031996831 563083911 /nfs/dbraw/zinc/08/39/11/563083911.db2.gz JUBHTBGOUQPPKQ-UHFFFAOYSA-N -4 0 426.104 -1.146 1 0 IAAFRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000032067504 563084142 /nfs/dbraw/zinc/08/41/42/563084142.db2.gz OLCWZBFDIYXLAA-RYVZHVEOSA-N -2 0 425.231 -1.635 1 0 IAAFRL Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000033505428 563084615 /nfs/dbraw/zinc/08/46/15/563084615.db2.gz LOLGBDCHBIGJHI-UUOKFMHZSA-N -3 0 442.218 -2.164 1 0 IAAFRL CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c1ncnc2N ZINC000034876241 563088399 /nfs/dbraw/zinc/08/83/99/563088399.db2.gz MIVZGIBAPZPJHJ-IOSLPCCCSA-N -3 0 441.230 -1.092 1 0 IAAFRL CSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000035033754 563088879 /nfs/dbraw/zinc/08/88/79/563088879.db2.gz CHRZEXOIDHTZGQ-ZOQUXTDFSA-N -3 0 434.256 -1.189 1 0 IAAFRL [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000039814204 563099262 /nfs/dbraw/zinc/09/92/62/563099262.db2.gz HKYTWJOWZTWBQB-AVGNSLFASA-N -2 0 425.394 -1.344 1 0 IAAFRL Nc1nc2c(c(=O)[nH]1)NC(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CO2 ZINC000040504732 563104287 /nfs/dbraw/zinc/10/42/87/563104287.db2.gz RDGQBRHIWMVSEW-JDFRZJQESA-N -2 0 431.405 -1.113 1 0 IAAFRL Nc1nc2c(c(=O)[nH]1)NC(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CO2 ZINC000040504740 563104241 /nfs/dbraw/zinc/10/42/41/563104241.db2.gz RDGQBRHIWMVSEW-RVSPLBMKSA-N -2 0 431.405 -1.113 1 0 IAAFRL O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1=O)c1ccccc1 ZINC000040568302 563105148 /nfs/dbraw/zinc/10/51/48/563105148.db2.gz BVOHBCXZDSIVFU-DTZQCDIJSA-N -2 0 442.317 -1.379 1 0 IAAFRL C[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@H](O)[C@@H]1O ZINC000040662089 563105832 /nfs/dbraw/zinc/10/58/32/563105832.db2.gz PUZODNXUAVWMIN-KQYNXXCUSA-N -2 0 441.230 -1.318 1 0 IAAFRL CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000040767062 563106704 /nfs/dbraw/zinc/10/67/04/563106704.db2.gz LNRVNOYVTJQVGH-QCNRFFRDSA-N -3 0 446.242 -1.665 1 0 IAAFRL CC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000040953249 563114278 /nfs/dbraw/zinc/11/42/78/563114278.db2.gz WNEFKHIVDFGNSU-XKNYDFJKSA-N -2 0 434.402 -3.406 1 0 IAAFRL CC(C)(NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000040955505 563114681 /nfs/dbraw/zinc/11/46/81/563114681.db2.gz GTJZUHPBPBGODJ-CIUDSAMLSA-N -2 0 434.402 -3.406 1 0 IAAFRL CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000040972282 563114815 /nfs/dbraw/zinc/11/48/15/563114815.db2.gz AJXONGJARXYRDO-YVNDNENWSA-N -2 0 448.429 -3.160 1 0 IAAFRL NC(=O)N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]1O ZINC000042921423 563116183 /nfs/dbraw/zinc/11/61/83/563116183.db2.gz WJKJXUWDLOJPCX-XVFCMESISA-N -3 0 446.202 -2.942 1 0 IAAFRL Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[C@@H](CC(=O)[O-])C(=O)[O-])O1 ZINC000045351794 563132344 /nfs/dbraw/zinc/13/23/44/563132344.db2.gz BPSZNSDLEFGVNZ-RBXMUDONSA-N -3 0 446.313 -1.309 1 0 IAAFRL O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000045498408 563134714 /nfs/dbraw/zinc/13/47/14/563134714.db2.gz JKJYHYKRGKKASI-XVFCMESISA-N -3 0 438.169 -1.914 1 0 IAAFRL 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