smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000003871401 555949874 /nfs/dbraw/zinc/94/98/74/555949874.db2.gz AEOBEOJCBAYXBA-WDHZHIADSA-N -4 0 427.203 -1.746 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000003871402 555949973 /nfs/dbraw/zinc/94/99/73/555949973.db2.gz AEOBEOJCBAYXBA-HGOUYRHRSA-N -4 0 427.203 -1.746 40 0 IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000003871403 555949897 /nfs/dbraw/zinc/94/98/97/555949897.db2.gz AEOBEOJCBAYXBA-HUEBKHCJSA-N -4 0 427.203 -1.746 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000003871404 555949987 /nfs/dbraw/zinc/94/99/87/555949987.db2.gz AEOBEOJCBAYXBA-PERBPWGJSA-N -4 0 427.203 -1.746 40 0 IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000003873852 555949963 /nfs/dbraw/zinc/94/99/63/555949963.db2.gz OLCWZBFDIYXLAA-POYYFJLXSA-N -2 0 425.231 -1.635 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000003873853 555949794 /nfs/dbraw/zinc/94/97/94/555949794.db2.gz OLCWZBFDIYXLAA-TXRROPDSSA-N -2 0 425.231 -1.635 40 0 IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003873854 555949840 /nfs/dbraw/zinc/94/98/40/555949840.db2.gz OLCWZBFDIYXLAA-YRCUVVFSSA-N -2 0 425.231 -1.635 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000003873855 555949863 /nfs/dbraw/zinc/94/98/63/555949863.db2.gz OLCWZBFDIYXLAA-IZCITBFLSA-N -2 0 425.231 -1.635 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000004096223 562941724 /nfs/dbraw/zinc/94/17/24/562941724.db2.gz AEOBEOJCBAYXBA-KQYNXXCUSA-N -4 0 427.203 -1.746 40 0 in-vivo IAABRL O=C([O-])[C@@H]1OCCOCCO[C@H](C(=O)[O-])[C@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-] ZINC000005811077 556067047 /nfs/dbraw/zinc/06/70/47/556067047.db2.gz FZERLKNAJSFDSQ-IWDIQUIJSA-N -4 0 440.354 -2.088 40 0 in-vitro IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000008586019 556187950 /nfs/dbraw/zinc/18/79/50/556187950.db2.gz XTWYTFMLZFPYCI-WDHZHIADSA-N -3 0 427.203 -1.746 40 0 in-vitro IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000008586020 556188029 /nfs/dbraw/zinc/18/80/29/556188029.db2.gz XTWYTFMLZFPYCI-HGOUYRHRSA-N -3 0 427.203 -1.746 40 0 in-vitro IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000008586021 556188037 /nfs/dbraw/zinc/18/80/37/556188037.db2.gz XTWYTFMLZFPYCI-HUEBKHCJSA-N -3 0 427.203 -1.746 40 0 in-vitro IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000008586022 556188025 /nfs/dbraw/zinc/18/80/25/556188025.db2.gz XTWYTFMLZFPYCI-PERBPWGJSA-N -3 0 427.203 -1.746 40 0 in-vitro IAABRL Nc1nc2c(nnn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008616004 556192694 /nfs/dbraw/zinc/19/26/94/556192694.db2.gz KAWYFDVKIJUYNN-VCAJRUBLSA-N -3 0 444.190 -2.645 40 0 IAABRL Nc1nc2c(nnn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008616005 556192594 /nfs/dbraw/zinc/19/25/94/556192594.db2.gz KAWYFDVKIJUYNN-REZRJACNSA-N -3 0 444.190 -2.645 40 0 IAABRL Nc1nc2c(nnn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008616006 556192607 /nfs/dbraw/zinc/19/26/07/556192607.db2.gz KAWYFDVKIJUYNN-AJFJRRQVSA-N -3 0 444.190 -2.645 40 0 IAABRL Nc1nc2c(nnn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008616007 556192672 /nfs/dbraw/zinc/19/26/72/556192672.db2.gz KAWYFDVKIJUYNN-WCHFOYDZSA-N -3 0 444.190 -2.645 40 0 IAABRL N=c1[n-]nc2nc(C(C(=O)c3ccc(F)cc3)c3nc4n[n-]c(=N)n4nc3[O-])c([O-])nn12 ZINC000008655781 556197270 /nfs/dbraw/zinc/19/72/70/556197270.db2.gz MLABDFGUUYOFQQ-UHFFFAOYSA-N -4 0 438.343 -2.082 40 0 IAABRL CC(C)=CCCC(=O)C(c1nc2n[n-]c(=N)n2nc1[O-])c1nc2n[n-]c(=N)n2nc1[O-] ZINC000008655809 556197312 /nfs/dbraw/zinc/19/73/12/556197312.db2.gz CYCYEINAVNCMJM-UHFFFAOYSA-N -4 0 426.401 -1.789 40 0 IAABRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000012503599 527576395 /nfs/dbraw/zinc/57/63/95/527576395.db2.gz XTWYTFMLZFPYCI-UHTZMRCNSA-N -3 0 427.203 -1.746 40 0 biogenic,in-vitro IAABRL Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000012504287 527541257 /nfs/dbraw/zinc/54/12/57/527541257.db2.gz QGWNDRXFNXRZMB-FULWYAMNSA-N -3 0 443.202 -2.453 40 0 IAABRL Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000012504288 527542161 /nfs/dbraw/zinc/54/21/61/527542161.db2.gz QGWNDRXFNXRZMB-HFXAWCPLSA-N -3 0 443.202 -2.453 40 0 IAABRL O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000012958393 556418562 /nfs/dbraw/zinc/41/85/62/556418562.db2.gz JPXZQMKKFWMMGK-HGOUYRHRSA-N -2 0 428.187 -2.035 40 0 in-vitro IAABRL Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436561 556506111 /nfs/dbraw/zinc/50/61/11/556506111.db2.gz CIKGWCTVFSRMJU-HCWXCVPCSA-N -3 0 427.203 -1.424 40 0 in-vitro,metabolite IAABRL Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000013436567 556506223 /nfs/dbraw/zinc/50/62/23/556506223.db2.gz CIKGWCTVFSRMJU-NGJCXOISSA-N -3 0 427.203 -1.424 40 0 in-vivo,metabolite IAABRL Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 ZINC000013507796 560217713 /nfs/dbraw/zinc/21/77/13/560217713.db2.gz XYVNHPYNSPGYLI-UUOKFMHZSA-N -4 0 443.202 -2.453 40 0 in-vitro IAABRL Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1 ZINC000013538250 556513553 /nfs/dbraw/zinc/51/35/53/556513553.db2.gz XYVNHPYNSPGYLI-BZKDHIKHSA-N -4 0 443.202 -2.453 40 0 IAABRL Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1 ZINC000013538253 556513605 /nfs/dbraw/zinc/51/36/05/556513605.db2.gz XYVNHPYNSPGYLI-HJGQOHIQSA-N -4 0 443.202 -2.453 40 0 IAABRL Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1 ZINC000013538256 556513495 /nfs/dbraw/zinc/51/34/95/556513495.db2.gz XYVNHPYNSPGYLI-FTWQFJAYSA-N -4 0 443.202 -2.453 40 0 IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000013545936 557220327 /nfs/dbraw/zinc/22/03/27/557220327.db2.gz AEOBEOJCBAYXBA-DEGSGYPDSA-N -4 0 427.203 -1.746 40 0 IAABRL O=C([O-])[C@@H]1OCCOCCO[C@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@@H]1C(=O)[O-] ZINC000016124957 556584386 /nfs/dbraw/zinc/58/43/86/556584386.db2.gz FZERLKNAJSFDSQ-FIQHERPVSA-N -4 0 440.354 -2.088 40 0 IAABRL Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2 ZINC000016401037 556605759 /nfs/dbraw/zinc/60/57/59/556605759.db2.gz DOBPTZWRPJRIJT-QEJZJMRPSA-N -2 0 443.420 -1.189 40 0 IAABRL Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2 ZINC000016401040 527137581 /nfs/dbraw/zinc/13/75/81/527137581.db2.gz DOBPTZWRPJRIJT-AEGPPILISA-N -2 0 443.420 -1.189 40 0 IAABRL Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2 ZINC000016401043 556605795 /nfs/dbraw/zinc/60/57/95/556605795.db2.gz DOBPTZWRPJRIJT-CFVMTHIKSA-N -2 0 443.420 -1.189 40 0 IAABRL Nc1nc2c(c(=O)[nH]1)NC(CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C=N2 ZINC000016401045 556605718 /nfs/dbraw/zinc/60/57/18/556605718.db2.gz DOBPTZWRPJRIJT-NWANDNLSSA-N -2 0 443.420 -1.189 40 0 IAABRL Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000016546165 556614622 /nfs/dbraw/zinc/61/46/22/556614622.db2.gz XTWYTFMLZFPYCI-CRKDRTNXSA-N -3 0 427.203 -1.746 40 0 IAABRL O=S(=O)([O-])CN(CCN(CS(=O)(=O)[O-])CS(=O)(=O)[O-])CS(=O)(=O)[O-] ZINC000022583774 527260869 /nfs/dbraw/zinc/26/08/69/527260869.db2.gz GEKBDHSDXBJHRL-UHFFFAOYSA-N -4 0 436.464 -3.028 40 0 IAABRL O=C([O-])CN(CC[N@H+](CCN(CC(=O)[O-])C(C(=O)[O-])C(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000022873628 527606107 /nfs/dbraw/zinc/60/61/07/527606107.db2.gz QHVQPQHJBJEGLN-UHFFFAOYSA-N -5 0 437.358 -3.231 40 0 IAABRL NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c1 ZINC000022925452 557048574 /nfs/dbraw/zinc/04/85/74/557048574.db2.gz OQHHRCKUFDNVQO-UHFFFAOYSA-N -3 0 446.438 -1.870 40 0 IAABRL NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1 ZINC000022925456 557048628 /nfs/dbraw/zinc/04/86/28/557048628.db2.gz CHAXERHPYAAFPM-UHFFFAOYSA-N -3 0 446.438 -1.870 40 0 IAABRL NC(=[NH2+])NCCC[C@@H](NC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000022942274 557053765 /nfs/dbraw/zinc/05/37/65/557053765.db2.gz BGQSOKVCMRECDD-SNVBAGLBSA-N -3 0 448.433 -3.323 40 0 IAABRL NC(=[NH2+])NCCC[C@H](NC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000022942277 557053856 /nfs/dbraw/zinc/05/38/56/557053856.db2.gz BGQSOKVCMRECDD-JTQLQIEISA-N -3 0 448.433 -3.323 40 0 IAABRL C[C@@H](NC(=O)CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000022943429 557054436 /nfs/dbraw/zinc/05/44/36/557054436.db2.gz WHIDQFWORDVNOM-AOOOYVTPSA-N -4 0 434.402 -3.062 40 0 IAABRL C[C@H](NC(=O)CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](C)C(=O)[O-])CC(=O)[O-])C(=O)[O-] ZINC000022943432 557054475 /nfs/dbraw/zinc/05/44/75/557054475.db2.gz WHIDQFWORDVNOM-UWVGGRQHSA-N -4 0 434.402 -3.062 40 0 IAABRL Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000031308647 569455700 /nfs/dbraw/zinc/45/57/00/569455700.db2.gz QGWNDRXFNXRZMB-HAVMAKPUSA-N -3 0 443.202 -2.453 40 0 IAABRL O=C([O-])[C@@H]1OCCOCCO[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])OCCOCCO[C@H]1C(=O)[O-] ZINC000031841011 556526804 /nfs/dbraw/zinc/52/68/04/556526804.db2.gz FZERLKNAJSFDSQ-KKOKHZNYSA-N -4 0 440.354 -2.088 40 0 IAABRL O=P([O-])([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2nc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000034718738 556581469 /nfs/dbraw/zinc/58/14/69/556581469.db2.gz MHJZYMCYLFGDRD-WDHZHIADSA-N -3 0 444.255 -1.040 40 0 IAABRL O=P([O-])([O-])O[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000034718739 556581507 /nfs/dbraw/zinc/58/15/07/556581507.db2.gz MHJZYMCYLFGDRD-HGOUYRHRSA-N -3 0 444.255 -1.040 40 0 IAABRL O=P([O-])([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2nc[nH]c3=S)[C@@H](O)[C@@H]1O ZINC000034718740 556581450 /nfs/dbraw/zinc/58/14/50/556581450.db2.gz MHJZYMCYLFGDRD-HUEBKHCJSA-N -3 0 444.255 -1.040 40 0 IAABRL 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