smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000005113200 190621374 /nfs/dbraw/zinc/62/13/74/190621374.db2.gz BFSYFTQDGRDJNV-QCNRFFRDSA-N 0 3 308.331 -3.198 40 0 DAABHN Cn1nc(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23 ZINC000005121103 181205625 /nfs/dbraw/zinc/20/56/25/181205625.db2.gz HOGVTUZUJGHKPL-BUGNERGVSA-N 0 3 320.309 -1.488 40 0 in-vitro DAABHN COC(=O)CNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005461189 181246484 /nfs/dbraw/zinc/24/64/84/181246484.db2.gz QMVMWICVWLSEBL-JADCEHMESA-N 0 3 315.282 -2.560 40 0 DAABHN CC(C)(N)C(=O)N1CCOC[C@@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257318053 203043540 /nfs/dbraw/zinc/04/35/40/203043540.db2.gz VMGIWUOTVZDZLS-CQSZACIVSA-N 0 3 322.369 -1.089 40 0 DAABHN CC(=O)N1CCC(O)(CN2C[C@@H]3OCC(=O)N(C)[C@H]3C2)CC1 ZINC000585262799 372848149 /nfs/dbraw/zinc/84/81/49/372848149.db2.gz HCPLFDRSKGQRCW-STQMWFEESA-N 0 3 311.382 -1.099 40 0 DAABHN CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000585289777 372850420 /nfs/dbraw/zinc/85/04/20/372850420.db2.gz NNALPLFNHFSLJN-ICGUKPFSSA-N 0 3 324.425 -1.066 40 0 DAABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCO)C1 ZINC000585291618 372850944 /nfs/dbraw/zinc/85/09/44/372850944.db2.gz SNHUSIVSUOQVTG-OLZOCXBDSA-N 0 3 316.379 -1.635 40 0 DAABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2nc(C)ccc2=O)C1 ZINC000257268018 373151993 /nfs/dbraw/zinc/15/19/93/373151993.db2.gz MJXCMOHWOORLKV-GFCCVEGCSA-N 0 3 321.381 -1.312 40 0 DAABHN C[C@]1(CO)CC2(CN1S(C)(=O)=O)CCN(C(=O)CN)CC2 ZINC000257300885 373152270 /nfs/dbraw/zinc/15/22/70/373152270.db2.gz RWAYYFONDLUEBT-GFCCVEGCSA-N 0 3 319.427 -1.030 40 0 DAABHN CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2cccnc2=O)C1 ZINC000257232345 373152402 /nfs/dbraw/zinc/15/24/02/373152402.db2.gz GKMSLENSKISTPE-LLVKDONJSA-N 0 3 307.354 -1.621 40 0 DAABHN [NH3+]CCCC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[n-]c2=O)C1 ZINC000257246438 373152818 /nfs/dbraw/zinc/15/28/18/373152818.db2.gz IUDCBIVZPWKLKN-RKDXNWHRSA-N 0 3 300.290 -1.429 40 0 DAABHN COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC(C)CC1 ZINC000020465981 182220831 /nfs/dbraw/zinc/22/08/31/182220831.db2.gz JLPGKELVSXNHHN-PAPYEOQZSA-N 0 3 316.398 -1.030 40 0 biogenic,in-vitro DAABHN COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 ZINC000020465681 182220985 /nfs/dbraw/zinc/22/09/85/182220985.db2.gz ALAPMADOZNTMBW-UVLXDEKHSA-N 0 3 302.371 -1.276 40 0 biogenic,in-vitro DAABHN O=CNCCNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000217401110 257132466 /nfs/dbraw/zinc/13/24/66/257132466.db2.gz IMGYXHYHJCAIAZ-SECBINFHSA-N 0 3 313.401 -2.572 40 0 DAABHN CN1CCC(N2CC3(C2)C(=O)N(C)C(=O)[C@@H]2C[C@@H](O)CN23)CC1 ZINC000225385700 282697410 /nfs/dbraw/zinc/69/74/10/282697410.db2.gz QZBWQKHJVVPUEE-OLZOCXBDSA-N 0 3 322.409 -1.431 40 0 biogenic,in-vitro DAABHN CN(C)C[C@@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1 ZINC000257261438 202992996 /nfs/dbraw/zinc/99/29/96/202992996.db2.gz LHHKXYLDBJKIKW-AWEZNQCLSA-N 0 3 312.370 -1.157 40 0 DAABHN CS(=O)(=O)N1CC(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)C1 ZINC000257262599 202993461 /nfs/dbraw/zinc/99/34/61/202993461.db2.gz LMAQJCRTLXWRLN-VXGBXAGGSA-N 0 3 317.411 -1.455 40 0 DAABHN NCC(=O)N[C@@H]1CC[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000257272319 203002905 /nfs/dbraw/zinc/00/29/05/203002905.db2.gz NBYPRIQZTAQSEL-JJHYMCDRSA-N 0 3 321.341 -2.091 40 0 DAABHN C[C@@]1(CO)CC2(CN1S(C)(=O)=O)CCN(C(=O)CN)CC2 ZINC000257300886 203025837 /nfs/dbraw/zinc/02/58/37/203025837.db2.gz RWAYYFONDLUEBT-LBPRGKRZSA-N 0 3 319.427 -1.030 40 0 DAABHN NCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1 ZINC000257317063 203040868 /nfs/dbraw/zinc/04/08/68/203040868.db2.gz VIFATYVGOJNSRQ-GFCCVEGCSA-N 0 3 314.367 -1.579 40 0 DAABHN Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c3ncnc1c23 ZINC000027646810 372787593 /nfs/dbraw/zinc/78/75/93/372787593.db2.gz HOGVTUZUJGHKPL-GURMABIDSA-N 0 3 320.309 -1.488 40 0 in-vitro DAABHN CN(C)C(=O)CN1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585292121 372849142 /nfs/dbraw/zinc/84/91/42/372849142.db2.gz YIWJKKDIEYURMZ-NFAWXSAZSA-N 0 3 315.414 -1.409 40 0 DAABHN NC[C@@H]1O[C@H](C(=O)NCCc2ccccn2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286711 372850289 /nfs/dbraw/zinc/85/02/89/372850289.db2.gz UIFTYFHQKYMAQQ-YYHQMBLXSA-N 0 3 311.338 -2.451 40 0 DAABHN CN1CCCN(C(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)CC1 ZINC000585286778 372850913 /nfs/dbraw/zinc/85/09/13/372850913.db2.gz UTZKCONVHOZPNJ-HGCLJGPKSA-N 0 3 303.359 -3.041 40 0 DAABHN CCc1cc(CNC(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)on1 ZINC000585285424 372851067 /nfs/dbraw/zinc/85/10/67/372851067.db2.gz JQNLQZDRUDIYDG-HGCLJGPKSA-N 0 3 315.326 -2.338 40 0 DAABHN CNCC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1 ZINC000257249491 373152091 /nfs/dbraw/zinc/15/20/91/373152091.db2.gz JIPVNWOGRLQHGH-HNNXBMFYSA-N 0 3 322.365 -1.379 40 0 DAABHN [NH3+]CCC(=O)N1C[C@H](O)[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C1 ZINC000257226552 373152876 /nfs/dbraw/zinc/15/28/76/373152876.db2.gz FLCSXMDGUHJYIU-YUMQZZPRSA-N 0 3 302.718 -1.305 40 0 DAABHN CC(C)(N)C(=O)N1CCOC[C@](O)(CNS(C)(=O)=O)C1 ZINC000257227299 373153167 /nfs/dbraw/zinc/15/31/67/373153167.db2.gz FOPAYLMFVKTLDK-NSHDSACASA-N 0 3 309.388 -2.137 40 0 DAABHN O=C(CCCN1C(=O)CNC1=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257241970 373153328 /nfs/dbraw/zinc/15/33/28/373153328.db2.gz IALRJSHJBFVDSB-VXGBXAGGSA-N 0 3 324.381 -1.014 40 0 DAABHN CS(=O)(=O)N1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1 ZINC000257273961 373153408 /nfs/dbraw/zinc/15/34/08/373153408.db2.gz NIXOCHWGUAHPAY-SNVBAGLBSA-N 0 3 305.400 -1.156 40 0 DAABHN Cn1ccnc1CN[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O ZINC000514289326 257215948 /nfs/dbraw/zinc/21/59/48/257215948.db2.gz QEFCSKALTBWQKU-KCQAQPDRSA-N 0 3 309.414 -1.115 40 0 biogenic,in-vitro DAABHN CN1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1 ZINC000257208065 409397478 /nfs/dbraw/zinc/39/74/78/409397478.db2.gz BKNXZEVAPBAGIB-NSHDSACASA-N 0 3 318.443 -1.241 40 0 DAABHN C[NH+]1CCN([C@@H]2CN(S(=O)(=O)c3cn[n-]c3)C[C@H]2O)CC1 ZINC000257274645 409398613 /nfs/dbraw/zinc/39/86/13/409398613.db2.gz NLYUQLCCOWCQFL-VXGBXAGGSA-N 0 3 315.399 -1.609 40 0 DAABHN CNCC(=O)N1CCOC[C@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257238316 277020475 /nfs/dbraw/zinc/02/04/75/277020475.db2.gz HKKXIJHEYNYBIX-ZDUSSCGKSA-N 0 3 308.342 -1.607 40 0 DAABHN C[C@@H](N)C(=O)N1CCOCCN(C(=O)[C@@H](C)N)CCOCC1 ZINC000004718918 296014242 /nfs/dbraw/zinc/01/42/42/296014242.db2.gz GHWCJUUQVLXDCS-VXGBXAGGSA-N 0 3 316.402 -1.615 40 0 DAABHN Cc1cc(CN(C)C(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)no1 ZINC000585284878 372849966 /nfs/dbraw/zinc/84/99/66/372849966.db2.gz IYZPSMDFOLLITE-HGCLJGPKSA-N 0 3 315.326 -2.250 40 0 DAABHN NC[C@@H]1O[C@H](C(=O)NCCc2cnccn2)[C@H](O)[C@H](O)[C@H]1O ZINC000585286144 372850968 /nfs/dbraw/zinc/85/09/68/372850968.db2.gz OBFBQKOGNPGHHC-HGCLJGPKSA-N 0 3 312.326 -3.056 40 0 DAABHN CN(C)C[C@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1 ZINC000257261439 373152175 /nfs/dbraw/zinc/15/21/75/373152175.db2.gz LHHKXYLDBJKIKW-CQSZACIVSA-N 0 3 312.370 -1.157 40 0 DAABHN CCN1CCN(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)CC1 ZINC000257223421 373153243 /nfs/dbraw/zinc/15/32/43/373153243.db2.gz DXHKOAODPUOQDM-CYBMUJFWSA-N 0 3 311.430 -1.501 40 0 DAABHN CS(=O)(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1 ZINC000257273960 373153284 /nfs/dbraw/zinc/15/32/84/373153284.db2.gz NIXOCHWGUAHPAY-JTQLQIEISA-N 0 3 305.400 -1.156 40 0 DAABHN COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCN(C)C ZINC000020464917 182221053 /nfs/dbraw/zinc/22/10/53/182221053.db2.gz YRPCPEFRUOGLJY-UVLXDEKHSA-N 0 3 319.402 -2.268 40 0 biogenic,in-vitro DAABHN COCC(=O)N[C@H]1CO[C@@H](CN2CCC[C@@H]2COC)[C@@H]1O ZINC000514288751 257216497 /nfs/dbraw/zinc/21/64/97/257216497.db2.gz BWRJJRTZAAROCF-OWTLIXCDSA-N 0 3 302.371 -1.012 40 0 biogenic,in-vitro DAABHN CNCC(=O)N1CCOC[C@@]2(Cc3c(nc(N)nc3N)O2)C1 ZINC000257238315 277020523 /nfs/dbraw/zinc/02/05/23/277020523.db2.gz HKKXIJHEYNYBIX-CYBMUJFWSA-N 0 3 308.342 -1.607 40 0 DAABHN COC(=O)CNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005461186 181246125 /nfs/dbraw/zinc/24/61/25/181246125.db2.gz QMVMWICVWLSEBL-HCPDIIQCSA-N 0 3 315.282 -2.560 40 0 DAABHN CC1(C)NC(=O)N(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)C1=O ZINC000257282296 203010735 /nfs/dbraw/zinc/01/07/35/203010735.db2.gz OTEGCXKVEWVTOV-GHMZBOCLSA-N 0 3 324.381 -1.016 40 0 DAABHN NCC(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1 ZINC000257317064 203041002 /nfs/dbraw/zinc/04/10/02/203041002.db2.gz VIFATYVGOJNSRQ-LBPRGKRZSA-N 0 3 314.367 -1.579 40 0 DAABHN CN1C(NCCN2CCOCC2)=N[C@@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000000195433 372758878 /nfs/dbraw/zinc/75/88/78/372758878.db2.gz JQHQRRPEANZWAX-MNOVXSKESA-N 0 3 324.385 -1.572 40 0 DAABHN Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23 ZINC000013783254 372802215 /nfs/dbraw/zinc/80/22/15/372802215.db2.gz HOGVTUZUJGHKPL-CEHQXXPXSA-N 0 3 320.309 -1.488 40 0 in-vitro DAABHN Cc1ccn(CCNC(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)n1 ZINC000585284785 372850621 /nfs/dbraw/zinc/85/06/21/372850621.db2.gz HSPNYRFERARGTF-HGCLJGPKSA-N 0 3 314.342 -2.883 40 0 DAABHN CNC(=O)CN1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585291510 372850959 /nfs/dbraw/zinc/85/09/59/372850959.db2.gz PPMRUEKMSXWVHZ-BZPMIXESSA-N 0 3 301.387 -1.751 40 0 DAABHN CN(CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O)C1CCN(C)CC1 ZINC000585286514 372851128 /nfs/dbraw/zinc/85/11/28/372851128.db2.gz ZGMNZQJXQAEGKB-BZPMIXESSA-N 0 3 301.387 -1.751 40 0 DAABHN CNCC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1 ZINC000257249492 373150566 /nfs/dbraw/zinc/15/05/66/373150566.db2.gz JIPVNWOGRLQHGH-OAHLLOKOSA-N 0 3 322.365 -1.379 40 0 DAABHN CCN1CCN(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)CC1 ZINC000257223422 373152591 /nfs/dbraw/zinc/15/25/91/373152591.db2.gz DXHKOAODPUOQDM-ZDUSSCGKSA-N 0 3 311.430 -1.501 40 0 DAABHN O=CNCCNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000217401172 257132119 /nfs/dbraw/zinc/13/21/19/257132119.db2.gz IMGYXHYHJCAIAZ-VIFPVBQESA-N 0 3 313.401 -2.572 40 0 DAABHN CC(=O)NCC(=O)N1CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1 ZINC000257241546 409397530 /nfs/dbraw/zinc/39/75/30/409397530.db2.gz HYKPLJZBBPMXPB-KBPBESRZSA-N 0 3 312.414 -1.278 40 0 DAABHN CNCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838829 181047825 /nfs/dbraw/zinc/04/78/25/181047825.db2.gz NGKAWGKYMHIQNO-SOCHQFKDSA-N 0 3 300.315 -3.656 40 0 biogenic,in-vitro DAABHN CN[C@@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@H]1CO ZINC000004963402 181180298 /nfs/dbraw/zinc/18/02/98/181180298.db2.gz DVXGTBWBYFEERZ-YEGAWUFVSA-N 0 3 308.342 -1.269 40 0 DAABHN CN1C(NCCN2CCOCC2)=N[C@H]2[C@@H]1C(=O)N(C)C(=O)N2C ZINC000006792375 181389736 /nfs/dbraw/zinc/38/97/36/181389736.db2.gz JQHQRRPEANZWAX-GHMZBOCLSA-N 0 3 324.385 -1.572 40 0 DAABHN O=C(N[C@@H]1CN(CC2(O)CCOCC2)C[C@H]1O)c1ccn[nH]1 ZINC000257244666 284123841 /nfs/dbraw/zinc/12/38/41/284123841.db2.gz IMHRKUJTQYWCNU-VXGBXAGGSA-N 0 3 310.354 -1.274 40 0 DAABHN CN(C)CC(=O)N1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585288184 372849493 /nfs/dbraw/zinc/84/94/93/372849493.db2.gz QASCSRUWFQLOMZ-NFAWXSAZSA-N 0 3 315.414 -1.409 40 0 DAABHN CN(Cc1ccncc1)C(=O)[C@H]1O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]1O ZINC000585286850 372849940 /nfs/dbraw/zinc/84/99/40/372849940.db2.gz VRYGVENTFLWISI-YYHQMBLXSA-N 0 3 311.338 -2.151 40 0 DAABHN CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2nc(C)ccc2=O)C1 ZINC000257268019 373152366 /nfs/dbraw/zinc/15/23/66/373152366.db2.gz MJXCMOHWOORLKV-LBPRGKRZSA-N 0 3 321.381 -1.312 40 0 DAABHN COCC(=O)NC[C@]1(O)CN(CC2(O)CCCCC2)C[C@H]1O ZINC000257333538 373154940 /nfs/dbraw/zinc/15/49/40/373154940.db2.gz YBYSVJGPPXICFT-DOMZBBRYSA-N 0 3 316.398 -1.148 40 0 DAABHN COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1 ZINC000225515772 373658289 /nfs/dbraw/zinc/65/82/89/373658289.db2.gz KXBDRCQNRNSOKH-LZFBMIIGSA-N 0 3 302.371 -1.014 40 0 biogenic,in-vitro DAABHN Cn1nc(N)c2cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23 ZINC000105259533 409811340 /nfs/dbraw/zinc/81/13/40/409811340.db2.gz HOGVTUZUJGHKPL-OIHOSGODSA-N 0 3 320.309 -1.488 40 0 DAABHN CN[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO ZINC000004963404 277301329 /nfs/dbraw/zinc/30/13/29/277301329.db2.gz DVXGTBWBYFEERZ-PPJAJKPTSA-N 0 3 308.342 -1.269 40 0 DAABHN Cn1nc(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23 ZINC000007992842 190629547 /nfs/dbraw/zinc/62/95/47/190629547.db2.gz HOGVTUZUJGHKPL-LJUQJJLCSA-N 0 3 320.309 -1.488 40 0 in-vitro DAABHN CNCC(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838821 181047809 /nfs/dbraw/zinc/04/78/09/181047809.db2.gz SEQLGRLBFIUWSM-PNHWDRBUSA-N 0 3 314.342 -3.268 40 0 biogenic,in-vitro DAABHN CNCC(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O ZINC000003838841 181047980 /nfs/dbraw/zinc/04/79/80/181047980.db2.gz QCJSWADIIQBATH-KBVBSXBZSA-N 0 3 314.342 -3.266 40 0 biogenic,in-vitro DAABHN CN[C@H]1[C@@H](O)[C@@H](n2cnc3c2ncnc3N(C)C)O[C@H]1CO ZINC000004963400 181180347 /nfs/dbraw/zinc/18/03/47/181180347.db2.gz DVXGTBWBYFEERZ-DUCCMJIMSA-N 0 3 308.342 -1.269 40 0 DAABHN 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