smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005809525 372768302 /nfs/dbraw/zinc/76/83/02/372768302.db2.gz WODABQYEPQRZOS-SLPGGIOYSA-N -2 0 324.186 -3.051 40 0 DAABRL O=c1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000003870259 373232662 /nfs/dbraw/zinc/23/26/62/373232662.db2.gz DJJCXFVJDGTHFX-UCVXFZOQSA-N -2 0 324.182 -2.735 40 0 DAABRL Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000002047010 373309293 /nfs/dbraw/zinc/30/92/93/373309293.db2.gz GYOZYWVXFNDGLU-GJMOJQLCSA-N -2 0 322.210 -1.397 40 0 DAABRL Nc1ccn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000001785781 373316821 /nfs/dbraw/zinc/31/68/21/373316821.db2.gz IERHLVCPSMICTF-GVYWOMJSSA-N -2 0 323.198 -2.446 40 0 DAABRL O=C([O-])CN(CC(=O)[O-])[C@H]1C[C@@H]1N(CC(=O)[O-])CC(=O)[O-] ZINC000019364580 182118835 /nfs/dbraw/zinc/11/88/35/182118835.db2.gz DZLFLJYBLLZASY-BQBZGAKWSA-N -4 0 304.255 -1.930 40 0 DAABRL NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)n1 ZINC000005372450 303352881 /nfs/dbraw/zinc/35/28/81/303352881.db2.gz SDWIOXKHTFOULX-MXSWDONDSA-N -2 0 324.186 -2.895 40 0 in-vitro,metabolite DAABRL CC([C@H](C(=O)[O-])S(=O)(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000001764596 331467694 /nfs/dbraw/zinc/46/76/94/331467694.db2.gz PASYXLKCISNSQW-FFJXCCJNSA-N -4 0 306.270 -1.696 40 0 DAABRL Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000003870253 181050772 /nfs/dbraw/zinc/05/07/72/181050772.db2.gz GYOZYWVXFNDGLU-FXQIFTODSA-N -2 0 322.210 -1.397 40 0 DAABRL O=c1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 ZINC000003869890 181051199 /nfs/dbraw/zinc/05/11/99/181051199.db2.gz JSRLJPSBLDHEIO-GKROBHDKSA-N -2 0 308.183 -1.706 40 0 DAABRL Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000006523446 181348613 /nfs/dbraw/zinc/34/86/13/181348613.db2.gz GYOZYWVXFNDGLU-RNJXMRFFSA-N -2 0 322.210 -1.397 40 0 DAABRL CN(CCCC[C@@H](NC(=O)CO)C(=O)OCC(=O)[O-])C(=O)[O-] ZINC000263583755 373157676 /nfs/dbraw/zinc/15/76/76/373157676.db2.gz YPISAPZEJTWIID-MRVPVSSYSA-N -2 0 320.298 -1.129 40 0 DAABRL Nc1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 ZINC000004535605 373273611 /nfs/dbraw/zinc/27/36/11/373273611.db2.gz UOOOPKANIPLQPU-IHBLQFBFSA-N -2 0 323.198 -2.446 40 0 in-vitro DAABRL Nc1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1 ZINC000008952080 373352679 /nfs/dbraw/zinc/35/26/79/373352679.db2.gz IERHLVCPSMICTF-YDLFOAGRSA-N -2 0 323.198 -2.446 40 0 DAABRL CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000004097101 278182512 /nfs/dbraw/zinc/18/25/12/278182512.db2.gz BRGMHAYQAZFZDJ-FMDGEEDCSA-N -2 0 301.188 -2.961 40 0 endogenous,in-man DAABRL O=c1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000003870260 181050738 /nfs/dbraw/zinc/05/07/38/181050738.db2.gz DJJCXFVJDGTHFX-VXUIKNBNSA-N -2 0 324.182 -2.735 40 0 DAABRL Nc1nc2c(ncn2COCCOP(=O)([O-])[O-])c(=O)[nH]1 ZINC000002569523 372764617 /nfs/dbraw/zinc/76/46/17/372764617.db2.gz KUOAJOVOKFATQE-UHFFFAOYSA-N -2 0 305.187 -1.215 40 0 in-vitro DAABRL O=c1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003870258 372765984 /nfs/dbraw/zinc/76/59/84/372765984.db2.gz DJJCXFVJDGTHFX-MLQRGLMKSA-N -2 0 324.182 -2.735 40 0 DAABRL Nc1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005809524 372768687 /nfs/dbraw/zinc/76/86/87/372768687.db2.gz WODABQYEPQRZOS-KCDKBNATSA-N -2 0 324.186 -3.051 40 0 DAABRL CN(CCCC[C@H](NC(=O)CO)C(=O)OCC(=O)[O-])C(=O)[O-] ZINC000263583756 373158202 /nfs/dbraw/zinc/15/82/02/373158202.db2.gz YPISAPZEJTWIID-QMMMGPOBSA-N -2 0 320.298 -1.129 40 0 DAABRL CC(=O)OC([C@H](OC(C)=O)C(=O)[O-])[C@H](OC(C)=O)C(=O)[O-] ZINC000001564970 278217881 /nfs/dbraw/zinc/21/78/81/278217881.db2.gz KHBOLAHZMAOWQB-IUCAKERBSA-N -2 0 306.223 -1.049 40 0 DAABRL O=c1[n-]c(=O)c(SCCSc2n[nH]c(=O)[n-]c2=O)n[nH]1 ZINC000001747565 180894374 /nfs/dbraw/zinc/89/43/74/180894374.db2.gz HGMSZXXIWYGISX-UHFFFAOYSA-N -2 0 316.324 -1.886 40 0 DAABRL Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1 ZINC000004535606 181121255 /nfs/dbraw/zinc/12/12/55/181121255.db2.gz UOOOPKANIPLQPU-MLQRGLMKSA-N -2 0 323.198 -2.446 40 0 DAABRL NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1 ZINC000005372445 181234963 /nfs/dbraw/zinc/23/49/63/181234963.db2.gz SDWIOXKHTFOULX-PQCXHMBBSA-N -2 0 324.186 -2.895 40 0 in-vitro,metabolite DAABRL O=C(Nc1cccc(NC(=O)c2nnn[n-]2)n1)c1nnn[n-]1 ZINC000001583585 372762383 /nfs/dbraw/zinc/76/23/83/372762383.db2.gz AJTFKMIYTBCMHT-UHFFFAOYSA-N -2 0 301.230 -1.388 40 0 DAABRL C[C@H](CCN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000031601388 372789992 /nfs/dbraw/zinc/78/99/92/372789992.db2.gz YHHGTMLHFCJTHJ-MRVPVSSYSA-N -3 0 320.298 -1.293 40 0 DAABRL NC(=O)c1nc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)n[nH]1 ZINC000008659462 372771325 /nfs/dbraw/zinc/77/13/25/372771325.db2.gz ZJUFTDLZQXIECM-SQOUGZDYSA-N -2 0 324.186 -2.825 40 0 DAABRL Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000013514850 372804132 /nfs/dbraw/zinc/80/41/32/372804132.db2.gz GYOZYWVXFNDGLU-BWZBUEFSSA-N -2 0 322.210 -1.397 40 0 DAABRL CC(=O)OC([C@@H](OC(C)=O)C(=O)[O-])[C@H](OC(C)=O)C(=O)[O-] ZINC000001564971 278217672 /nfs/dbraw/zinc/21/76/72/278217672.db2.gz KHBOLAHZMAOWQB-CBLAIPOGSA-N -2 0 306.223 -1.049 40 0 DAABRL Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1 ZINC000003869818 181050612 /nfs/dbraw/zinc/05/06/12/181050612.db2.gz NCMVOABPESMRCP-GKROBHDKSA-N -2 0 307.199 -1.417 40 0 in-vivo DAABRL Nc1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)n1 ZINC000001736046 372761888 /nfs/dbraw/zinc/76/18/88/372761888.db2.gz UOOOPKANIPLQPU-JPCMASIJSA-N -2 0 323.198 -2.446 40 0 DAABRL C[C@@H](CCN(CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000001587884 372761910 /nfs/dbraw/zinc/76/19/10/372761910.db2.gz YHHGTMLHFCJTHJ-QMMMGPOBSA-N -3 0 320.298 -1.293 40 0 DAABRL CC([C@@H](C(=O)[O-])S(=O)(=O)[O-])[C@@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000001764595 372762263 /nfs/dbraw/zinc/76/22/63/372762263.db2.gz PASYXLKCISNSQW-IMJSIDKUSA-N -4 0 306.270 -1.696 40 0 DAABRL NC(=O)c1nc([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)n[nH]1 ZINC000008659460 372771594 /nfs/dbraw/zinc/77/15/94/372771594.db2.gz ZJUFTDLZQXIECM-MGCNEYSASA-N -2 0 324.186 -2.825 40 0 DAABRL Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000013523519 372931265 /nfs/dbraw/zinc/93/12/65/372931265.db2.gz GYOZYWVXFNDGLU-PRJMDXOYSA-N -2 0 322.210 -1.397 40 0 DAABRL Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)n1 ZINC000003869817 372954655 /nfs/dbraw/zinc/95/46/55/372954655.db2.gz NCMVOABPESMRCP-VMHSAVOQSA-N -2 0 307.199 -1.417 40 0 DAABRL Nc1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000003869482 373233477 /nfs/dbraw/zinc/23/34/77/373233477.db2.gz IERHLVCPSMICTF-UCVXFZOQSA-N -2 0 323.198 -2.446 40 0 DAABRL CC(=O)OC([C@@H](OC(C)=O)C(=O)[O-])[C@@H](OC(C)=O)C(=O)[O-] ZINC000001564973 278217872 /nfs/dbraw/zinc/21/78/72/278217872.db2.gz KHBOLAHZMAOWQB-RKDXNWHRSA-N -2 0 306.223 -1.049 40 0 DAABRL CC(C)CC(c1c([O-])[nH]c(=O)[nH]c1=O)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000005380420 278725596 /nfs/dbraw/zinc/72/55/96/278725596.db2.gz KZWVXTQQIVGDBS-UHFFFAOYSA-N -2 0 324.293 -1.387 40 0 DAABRL O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 ZINC000004095997 574412186 /nfs/dbraw/zinc/41/21/86/574412186.db2.gz HQIDPEYTETUCNF-XVFCMESISA-N -2 0 324.182 -2.735 40 0 endogenous,in-man DAABRL CCCCC(c1c([O-])[nH]c(=O)[nH]c1=O)c1c([O-])[nH]c(=O)[nH]c1=O ZINC000005417707 181241317 /nfs/dbraw/zinc/24/13/17/181241317.db2.gz SBZRUOCGQADPRQ-UHFFFAOYSA-N -2 0 324.293 -1.243 40 0 DAABRL O=C([O-])CN1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1 ZINC000019365651 304067505 /nfs/dbraw/zinc/06/75/05/304067505.db2.gz JHALWMSZGCVVEM-UHFFFAOYSA-N -2 0 303.315 -1.840 40 0 DAABRL CC([C@H](C(=O)[O-])S(=O)(=O)[O-])[C@H](C(=O)[O-])S(=O)(=O)[O-] ZINC000001764599 372762186 /nfs/dbraw/zinc/76/21/86/372762186.db2.gz PASYXLKCISNSQW-QWWZWVQMSA-N -4 0 306.270 -1.696 40 0 DAABRL NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)n1 ZINC000001562441 372762604 /nfs/dbraw/zinc/76/26/04/372762604.db2.gz SDWIOXKHTFOULX-WVBYAZCYSA-N -2 0 324.186 -2.895 40 0 in-vitro,metabolite DAABRL Nc1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000003869481 372954783 /nfs/dbraw/zinc/95/47/83/372954783.db2.gz IERHLVCPSMICTF-MLQRGLMKSA-N -2 0 323.198 -2.446 40 0 in-vitro,metabolite DAABRL Nc1ccn([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000003869483 373233795 /nfs/dbraw/zinc/23/37/95/373233795.db2.gz IERHLVCPSMICTF-VXUIKNBNSA-N -2 0 323.198 -2.446 40 0 DAABRL O=C([O-])CN(CC(=O)[O-])[C@@H]1C[C@@H]1N(CC(=O)[O-])CC(=O)[O-] ZINC000023477168 182361651 /nfs/dbraw/zinc/36/16/51/182361651.db2.gz DZLFLJYBLLZASY-KNVOCYPGSA-N -4 0 304.255 -1.930 40 0 DAABRL Cn1c([O-])c(-c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000001592958 289791138 /nfs/dbraw/zinc/79/11/38/289791138.db2.gz UYAUGHMNHZOKNB-UHFFFAOYSA-N -2 0 310.266 -1.680 40 0 DAABRL Nc1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000003869480 181050845 /nfs/dbraw/zinc/05/08/45/181050845.db2.gz IERHLVCPSMICTF-IHBLQFBFSA-N -2 0 323.198 -2.446 40 0 in-vitro,metabolite DAABRL NC(=O)c1nc([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)n[nH]1 ZINC000008659463 372771344 /nfs/dbraw/zinc/77/13/44/372771344.db2.gz ZJUFTDLZQXIECM-SKNVOMKLSA-N -2 0 324.186 -2.825 40 0 DAABRL NC(=O)c1nc([C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)n[nH]1 ZINC000008659461 372771754 /nfs/dbraw/zinc/77/17/54/372771754.db2.gz ZJUFTDLZQXIECM-NEEWWZBLSA-N -2 0 324.186 -2.825 40 0 DAABRL Nc1ccn([C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)n1 ZINC000013540919 373318113 /nfs/dbraw/zinc/31/81/13/373318113.db2.gz FVSAHFFHPOLBLL-SHYZEUOFSA-N -2 0 307.199 -1.417 40 0 DAABRL N=c1ccn2c(n1)O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H]12 ZINC000005084605 303234432 /nfs/dbraw/zinc/23/44/32/303234432.db2.gz MHEIPMMGYDKOAW-APTPUMFKSA-N -2 0 305.183 -1.509 40 0 in-vitro DAABRL NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)n1 ZINC000005372441 303352990 /nfs/dbraw/zinc/35/29/90/303352990.db2.gz SDWIOXKHTFOULX-MZEQXDKDSA-N -2 0 324.186 -2.895 40 0 in-vitro,metabolite DAABRL O=c1ccn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003870257 181050787 /nfs/dbraw/zinc/05/07/87/181050787.db2.gz DJJCXFVJDGTHFX-IHBLQFBFSA-N -2 0 324.182 -2.735 40 0 DAABRL O=C([O-])C[NH+](CCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] ZINC000004683946 304066222 /nfs/dbraw/zinc/06/62/22/304066222.db2.gz ZIMXAFGAUMQPMG-UHFFFAOYSA-N -2 0 320.298 -1.291 40 0 DAABRL Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)n1 ZINC000004535613 372767362 /nfs/dbraw/zinc/76/73/62/372767362.db2.gz UOOOPKANIPLQPU-ZAKLUEHWSA-N -2 0 323.198 -2.446 40 0 DAABRL O=C([O-])CN(CC(=O)[O-])[C@@H]1C[C@H]1N(CC(=O)[O-])CC(=O)[O-] ZINC000019364579 182118401 /nfs/dbraw/zinc/11/84/01/182118401.db2.gz DZLFLJYBLLZASY-RNFRBKRXSA-N -4 0 304.255 -1.930 40 0 DAABRL O=C([O-])c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000238740003 373395472 /nfs/dbraw/zinc/39/54/72/373395472.db2.gz DKNOHNCMCYDVLT-CDHFTJPESA-N -2 0 314.246 -1.344 40 0 DAABRL Nc1ccn([C@H]2O[C@@H](CO)[C@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)n1 ZINC000001530282 373623869 /nfs/dbraw/zinc/62/38/69/373623869.db2.gz UOOOPKANIPLQPU-PSQAKQOGSA-N -2 0 323.198 -2.446 40 0 DAABRL CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O ZINC000004097100 278151344 /nfs/dbraw/zinc/15/13/44/278151344.db2.gz BRGMHAYQAZFZDJ-PVFLNQBWSA-N -2 0 301.188 -2.961 40 0 endogenous,in-man DAABRL Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O ZINC000003870254 302321107 /nfs/dbraw/zinc/32/11/07/302321107.db2.gz GYOZYWVXFNDGLU-BIIVOSGPSA-N -2 0 322.210 -1.397 40 0 DAABRL N=c1ccn2c(n1)O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](CO)O[C@@H]12 ZINC000005084604 303234399 /nfs/dbraw/zinc/23/43/99/303234399.db2.gz MHEIPMMGYDKOAW-YTQLPXDHSA-N -2 0 305.183 -1.509 40 0 in-vitro DAABRL