smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(ncn2CCOC[P@](=O)([O-])O)c(=O)[nH]1 ZINC000001532183 372754268 /nfs/dbraw/zinc/75/42/68/372754268.db2.gz NZVORGQIEFTOQZ-UHFFFAOYSA-N -1 1 289.188 -1.146 50 0 investigational CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 ZINC000002510814 372761077 /nfs/dbraw/zinc/76/10/77/372761077.db2.gz HCAJQHYUCKICQH-WISUUJSJSA-N -1 1 283.244 -2.364 50 0 CAAAMM [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002564536 372762453 /nfs/dbraw/zinc/76/24/53/372762453.db2.gz FDQYIRHBVVUTJF-ZETCQYMHSA-N -1 1 269.261 -2.404 50 0 CAAAMM N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002564536 372762459 /nfs/dbraw/zinc/76/24/59/372762459.db2.gz FDQYIRHBVVUTJF-ZETCQYMHSA-N -1 1 269.261 -2.404 50 0 CAAAMM N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002575477 372764377 /nfs/dbraw/zinc/76/43/77/372764377.db2.gz HIINQLBHPIQYHN-JTQLQIEISA-N -1 1 295.295 -1.421 50 0 in-vitro CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000012502185 372788482 /nfs/dbraw/zinc/78/84/82/372788482.db2.gz HCAJQHYUCKICQH-LMVFSUKVSA-N -1 1 283.244 -2.364 50 0 CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000012502182 372787254 /nfs/dbraw/zinc/78/72/54/372787254.db2.gz HCAJQHYUCKICQH-WDCZJNDASA-N -1 1 283.244 -2.364 50 0 CAAAMM N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-] ZINC000043763932 372830343 /nfs/dbraw/zinc/83/03/43/372830343.db2.gz UZUBNIPDAIVWIE-QZABAPFNSA-N -1 1 259.236 -3.428 50 0 CAAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C[C@H]1CCCO1 ZINC000000062616 372876739 /nfs/dbraw/zinc/87/67/39/372876739.db2.gz QNAAPEBSPDMFGA-SSDOTTSWSA-N -1 1 289.313 -1.171 50 0 CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000012378687 373236719 /nfs/dbraw/zinc/23/67/19/373236719.db2.gz FPGSEBKFEJEOSA-SAFLGMAISA-N -1 1 299.243 -3.393 50 0 CAAAMM COCCN1C(=O)C(=CNCC(N)=O)C(=O)[N-]C1=S ZINC000025561797 373310487 /nfs/dbraw/zinc/31/04/87/373310487.db2.gz DWPPJIBCRHXKSQ-XQRVVYSFSA-N -1 1 286.313 -2.165 50 0 CAAAMM Cc1cc(=O)[n-]c(NN=Cn2ccc(=O)[nH]c2=O)n1 ZINC000170621878 373795201 /nfs/dbraw/zinc/79/52/01/373795201.db2.gz OXHKQQKBXDTNCV-VZUCSPMQSA-N -1 1 262.229 -1.168 50 0 CAAAMM N[C@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005273846 170081532 /nfs/dbraw/zinc/08/15/32/170081532.db2.gz MALNXHYEPCSPPU-NXEZZACHSA-N -1 1 268.269 -1.176 50 0 endogenous,in-man CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000008952459 170359881 /nfs/dbraw/zinc/35/98/81/170359881.db2.gz FPGSEBKFEJEOSA-UMMCILCDSA-N -1 1 299.243 -3.393 50 0 endogenous,in-man CAAAMM NC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000035361487 172152911 /nfs/dbraw/zinc/15/29/11/172152911.db2.gz RNOHOHHBGLHDBO-ZCFIWIBFSA-N -1 1 255.234 -1.810 50 0 biogenic CAAAMM CCc1[nH]nc2c1CN(C(=O)Cn1[n-]nnc1=N)CC2 ZINC000952968052 616034180 /nfs/dbraw/zinc/03/41/80/616034180.db2.gz AHGWEFGFSQEAMO-UHFFFAOYSA-N -1 1 276.304 -1.044 50 0 CAAAMM O=C([O-])C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000408525779 304024851 /nfs/dbraw/zinc/02/48/51/304024851.db2.gz YWANAQYXSRRWTQ-SECBINFHSA-N -1 1 269.301 -1.259 50 0 CAAAMM NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000001576022 372754224 /nfs/dbraw/zinc/75/42/24/372754224.db2.gz IGOYNRWLWHWAQO-JTQLQIEISA-N -1 1 279.296 -1.127 50 0 CAAAMM N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002170022 372758780 /nfs/dbraw/zinc/75/87/80/372758780.db2.gz NAXPHWZXEXNDIW-JTQLQIEISA-N -1 1 279.296 -1.127 50 0 in-vitro CAAAMM NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000002165167 372759429 /nfs/dbraw/zinc/75/94/29/372759429.db2.gz KAJAOGBVWCYGHZ-SNVBAGLBSA-N -1 1 279.296 -1.127 50 0 CAAAMM O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013518039 372789448 /nfs/dbraw/zinc/78/94/48/372789448.db2.gz ZLOIGESWDJYCTF-XVFCMESISA-N -1 1 260.271 -1.070 50 0 in-vitro CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1 ZINC000004533532 372772034 /nfs/dbraw/zinc/77/20/34/372772034.db2.gz HCAJQHYUCKICQH-YUPRTTJUSA-N -1 1 283.244 -2.364 50 0 CAAAMM COC[C@@H](C)[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000033327162 372880542 /nfs/dbraw/zinc/88/05/42/372880542.db2.gz WYVAGUDRWQDLNQ-RXMQYKEDSA-N -1 1 277.302 -1.315 50 0 CAAAMM Cn1cc(S(=O)(=O)[N-]C2CC2)c(=O)n(C)c1=O ZINC000015324639 373026866 /nfs/dbraw/zinc/02/68/66/373026866.db2.gz NAVNGQYFRTXYQR-UHFFFAOYSA-N -1 1 259.287 -1.475 50 0 CAAAMM COC(=O)C[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000001070734 373307855 /nfs/dbraw/zinc/30/78/55/373307855.db2.gz PXXHELHJPQSULV-UHFFFAOYSA-N -1 1 277.258 -2.177 50 0 CAAAMM C#CCNC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000006908262 373769275 /nfs/dbraw/zinc/76/92/75/373769275.db2.gz VHELFNLRWYBJOW-FPLPWBNLSA-N -1 1 267.310 -1.017 50 0 CAAAMM C[C@@H]1CN(CC(=O)NCCc2nn[n-]n2)C[C@H](C)O1 ZINC000095160903 374029292 /nfs/dbraw/zinc/02/92/92/374029292.db2.gz DWOOHFJKDVUETK-DTORHVGOSA-N -1 1 268.321 -1.032 50 0 CAAAMM Cc1cc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)c([O-])cn1 ZINC000584886207 374046035 /nfs/dbraw/zinc/04/60/35/374046035.db2.gz ISLJIOQOMDVEDW-PSASIEDQSA-N -1 1 286.309 -1.017 50 0 CAAAMM NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000055364338 374116238 /nfs/dbraw/zinc/11/62/38/374116238.db2.gz RNOHOHHBGLHDBO-LURJTMIESA-N -1 1 255.234 -1.810 50 0 CAAAMM CCOC(=O)C[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000002491909 374116374 /nfs/dbraw/zinc/11/63/74/374116374.db2.gz HNKDKHOIMFOPPW-UHFFFAOYSA-N -1 1 291.285 -1.787 50 0 CAAAMM O=c1[n-]c(=O)c(S(=O)(=O)NCc2ccccc2)n[nH]1 ZINC000004158733 374145096 /nfs/dbraw/zinc/14/50/96/374145096.db2.gz GVUUHOIWGDFALR-UHFFFAOYSA-N -1 1 282.281 -1.063 50 0 CAAAMM COC(=O)CNC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000008671294 170344522 /nfs/dbraw/zinc/34/45/22/170344522.db2.gz JTAYZHXRQYAJSU-UHFFFAOYSA-N -1 1 272.286 -1.267 50 0 CAAAMM Nc1nc2c([n-]c(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000008830749 170357174 /nfs/dbraw/zinc/35/71/74/170357174.db2.gz FPGSEBKFEJEOSA-VCAJRUBLSA-N -1 1 299.243 -3.393 50 0 in-vitro CAAAMM CN1CCN(c2cncc(C(N)=O)n2)C[C@@H]1C(=O)[O-] ZINC000067982206 290058732 /nfs/dbraw/zinc/05/87/32/290058732.db2.gz VFGRUKYQNNJPBH-MRVPVSSYSA-N -1 1 265.273 -1.220 50 0 CAAAMM C[C@@H](C(=O)[O-])n1c(CN2CCN(C)CC2)n[nH]c1=O ZINC000067872387 524301835 /nfs/dbraw/zinc/30/18/35/524301835.db2.gz XZUMMWQVOGDPHS-QMMMGPOBSA-N -1 1 269.305 -1.036 50 0 CAAAMM C[C@H](C(=O)[O-])n1c(CN2CCN(C)CC2)n[nH]c1=O ZINC000067872388 526187340 /nfs/dbraw/zinc/18/73/40/526187340.db2.gz XZUMMWQVOGDPHS-MRVPVSSYSA-N -1 1 269.305 -1.036 50 0 CAAAMM CO[N-]C(=O)C1CN(c2ncnc3c2nnn3C)C1 ZINC000096096773 185096258 /nfs/dbraw/zinc/09/62/58/185096258.db2.gz DAGIVSXCBSWLJP-UHFFFAOYSA-N -1 1 263.261 -1.128 50 0 CAAAMM N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002516117 372761345 /nfs/dbraw/zinc/76/13/45/372761345.db2.gz XQJCEKXQUJQNNK-ZLUOBGJFSA-N -1 1 279.249 -4.655 50 0 CAAAMM COCC[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000013581982 372790112 /nfs/dbraw/zinc/79/01/12/372790112.db2.gz CNBLFRJDWPJKFP-UHFFFAOYSA-N -1 1 263.275 -1.704 50 0 CAAAMM Nc1nc2c([n-]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000016051666 372792438 /nfs/dbraw/zinc/79/24/38/372792438.db2.gz HCAJQHYUCKICQH-VPENINKCSA-N -1 1 283.244 -2.364 50 0 endogenous,in-man CAAAMM COC[C@H](C)[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000033327163 372882250 /nfs/dbraw/zinc/88/22/50/372882250.db2.gz WYVAGUDRWQDLNQ-YFKPBYRVSA-N -1 1 277.302 -1.315 50 0 CAAAMM O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1ncn[nH]1 ZINC000223664599 373236829 /nfs/dbraw/zinc/23/68/29/373236829.db2.gz QAQMVWYZSWVDTF-RNFRBKRXSA-N -1 1 270.245 -1.207 50 0 CAAAMM O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1nc[nH]n1 ZINC000223664599 373236839 /nfs/dbraw/zinc/23/68/39/373236839.db2.gz QAQMVWYZSWVDTF-RNFRBKRXSA-N -1 1 270.245 -1.207 50 0 CAAAMM Nc1[n-]c(=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000001572132 373243429 /nfs/dbraw/zinc/24/34/29/373243429.db2.gz SWFIFWZFCNRPBN-KVQBGUIXSA-N -1 1 267.245 -1.658 50 0 in-vitro CAAAMM COCCC[N-]S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O ZINC000013581984 373816617 /nfs/dbraw/zinc/81/66/17/373816617.db2.gz SFVYYNLYEURBBA-UHFFFAOYSA-N -1 1 277.302 -1.314 50 0 CAAAMM COCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000014099347 373817297 /nfs/dbraw/zinc/81/72/97/373817297.db2.gz OTJHEESTZRCWPY-UHFFFAOYSA-N -1 1 277.302 -1.991 50 0 CAAAMM CCOCCN1CCN(C(=O)Cc2nnn[n-]2)C[C@@H](O)C1 ZINC000097638088 286084767 /nfs/dbraw/zinc/08/47/67/286084767.db2.gz FOJVINKAACTRHI-JTQLQIEISA-N -1 1 298.347 -1.716 50 0 CAAAMM O=C(COC[C@@H]1CCCO1)NN1CC(=O)[N-]C1=O ZINC000049493063 409397449 /nfs/dbraw/zinc/39/74/49/409397449.db2.gz YIESWAKGYDJMFL-ZETCQYMHSA-N -1 1 257.246 -1.235 50 0 CAAAMM N[C@@H](CO)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005273847 170081539 /nfs/dbraw/zinc/08/15/39/170081539.db2.gz MALNXHYEPCSPPU-VHSXEESVSA-N -1 1 268.269 -1.176 50 0 endogenous,in-man CAAAMM CSc1nc2ncc([C@@H](O)[C@@H](O)CO)nc2c(=O)[n-]1 ZINC000005807322 170141506 /nfs/dbraw/zinc/14/15/06/170141506.db2.gz YMFRSBUBUSEASS-CAHLUQPWSA-N -1 1 284.297 -1.178 50 0 CAAAMM CSc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[n-]1 ZINC000005807319 170141564 /nfs/dbraw/zinc/14/15/64/170141564.db2.gz YMFRSBUBUSEASS-VDTYLAMSSA-N -1 1 284.297 -1.178 50 0 CAAAMM CSc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[n-]1 ZINC000005807321 170141575 /nfs/dbraw/zinc/14/15/75/170141575.db2.gz YMFRSBUBUSEASS-IYSWYEEDSA-N -1 1 284.297 -1.178 50 0 CAAAMM O=C([O-])c1cc(=O)n(CN2CCN(CCO)CC2)c(=O)[nH]1 ZINC000020193305 171059373 /nfs/dbraw/zinc/05/93/73/171059373.db2.gz SLOBKWRUBCSQOH-UHFFFAOYSA-N -1 1 298.299 -2.198 50 0 CAAAMM O=C(CN1CCOCC1)NCCCc1nn[n-]n1 ZINC000827836910 776485173 /nfs/dbraw/zinc/48/51/73/776485173.db2.gz UFHXURBMBJZSQS-UHFFFAOYSA-N -1 1 254.294 -1.419 50 0 CAAAMM O=C([O-])C(=O)N1CCC[C@H](C(=O)N2CCNCC2)C1 ZINC000408525781 304024934 /nfs/dbraw/zinc/02/49/34/304024934.db2.gz YWANAQYXSRRWTQ-VIFPVBQESA-N -1 1 269.301 -1.259 50 0 CAAAMM NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)NCC(=O)[O-] ZINC000001575523 303365816 /nfs/dbraw/zinc/36/58/16/303365816.db2.gz PEZMQPADLFXCJJ-SSDOTTSWSA-N -1 1 286.288 -2.747 50 0 CAAAMM NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-] ZINC000004545910 303366230 /nfs/dbraw/zinc/36/62/30/303366230.db2.gz PEZMQPADLFXCJJ-ZETCQYMHSA-N -1 1 286.288 -2.747 50 0 CAAAMM Nc1ccn(C[C@@H](CO)OC[P@](=O)([O-])O)c(=O)n1 ZINC000001530600 372754093 /nfs/dbraw/zinc/75/40/93/372754093.db2.gz VWFCHDSQECPREK-LURJTMIESA-N -1 1 279.189 -1.662 50 0 fda CAAAMM NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000001635603 372754602 /nfs/dbraw/zinc/75/46/02/372754602.db2.gz KAJAOGBVWCYGHZ-JTQLQIEISA-N -1 1 279.296 -1.127 50 0 in-vitro CAAAMM NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000001576027 372755515 /nfs/dbraw/zinc/75/55/15/372755515.db2.gz HQSKKSLNLSTONK-JTQLQIEISA-N -1 1 295.295 -1.421 50 0 CAAAMM N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002575489 372763812 /nfs/dbraw/zinc/76/38/12/372763812.db2.gz MALNXHYEPCSPPU-UWVGGRQHSA-N -1 1 268.269 -1.176 50 0 endogenous,in-man CAAAMM Cn1[n-]c(=O)nc1SCc1cc(=O)n(C)c(=O)n1C ZINC000032809268 372790616 /nfs/dbraw/zinc/79/06/16/372790616.db2.gz VXBOQWXJBQETNK-UHFFFAOYSA-N -1 1 283.313 -1.202 50 0 CAAAMM Nc1[n-]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000004082270 372768819 /nfs/dbraw/zinc/76/88/19/372768819.db2.gz MIKUYHXYGGJMLM-UUOKFMHZSA-N -1 1 283.244 -2.687 50 0 biogenic,in-vitro CAAAMM O=c1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1 ZINC000004301396 372770591 /nfs/dbraw/zinc/77/05/91/372770591.db2.gz TVCBDTCUOVDLNZ-SHUUEZRQSA-N -1 1 261.259 -2.088 50 0 CAAAMM Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]c1=O ZINC000038191974 372821599 /nfs/dbraw/zinc/82/15/99/372821599.db2.gz SNNBPMAXGYBMHM-JXOAFFINSA-N -1 1 274.298 -1.174 50 0 in-vitro CAAAMM O=S(=O)([O-])CCCN1CCN(CCO)CC1 ZINC000019370281 372797487 /nfs/dbraw/zinc/79/74/87/372797487.db2.gz OWXMKDGYPWMGEB-UHFFFAOYSA-N -1 1 252.336 -1.126 50 0 in-vitro CAAAMM O=C([O-])[C@@H]1CN(CCC[P@@](=O)([O-])O)CC[NH2+]1 ZINC000022028288 372801225 /nfs/dbraw/zinc/80/12/25/372801225.db2.gz CUVGUPIVTLGRGI-ZETCQYMHSA-N -1 1 252.207 -1.087 50 0 in-vitro CAAAMM Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]C[C@@H]1CCCO1 ZINC000000062617 372875452 /nfs/dbraw/zinc/87/54/52/372875452.db2.gz QNAAPEBSPDMFGA-ZETCQYMHSA-N -1 1 289.313 -1.171 50 0 CAAAMM CCOCCN1CCN(C(=O)Cc2nnn[n-]2)C[C@H](O)C1 ZINC000097638087 372895501 /nfs/dbraw/zinc/89/55/01/372895501.db2.gz FOJVINKAACTRHI-SNVBAGLBSA-N -1 1 298.347 -1.716 50 0 CAAAMM O=C([O-])[C@H]1CN(CCC[P@@](=O)([O-])O)CC[NH2+]1 ZINC000022033348 184536623 /nfs/dbraw/zinc/53/66/23/184536623.db2.gz CUVGUPIVTLGRGI-SSDOTTSWSA-N -1 1 252.207 -1.087 50 0 in-vitro CAAAMM O=C(COC[C@H]1CCCO1)NN1CC(=O)[N-]C1=O ZINC000049493061 409396619 /nfs/dbraw/zinc/39/66/19/409396619.db2.gz YIESWAKGYDJMFL-SSDOTTSWSA-N -1 1 257.246 -1.235 50 0 CAAAMM N[C@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005273845 170081690 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