smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)N1CCN(C(=O)Cn2cnc3c2n(C)c(=O)n(C)c3=O)CC1 ZINC000000679467 209258754 /nfs/dbraw/zinc/25/87/54/209258754.db2.gz OQLQFPIQAGMWPB-UHFFFAOYSA-N 0 0 378.389 -1.266 50 0 GAAARN CCOC(=O)N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000000851785 203859336 /nfs/dbraw/zinc/85/93/36/203859336.db2.gz WXOQPWHVQUSXBX-UHFFFAOYSA-N 0 0 378.389 -1.266 50 0 biogenic GAAARN CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000000973119 570740914 /nfs/dbraw/zinc/74/09/14/570740914.db2.gz GWZWJYSFWAOCJZ-MNXVOIDGSA-N 0 0 388.304 -1.000 50 0 GAAARN O=S(=O)(N1CCCCC1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000001069855 203879525 /nfs/dbraw/zinc/87/95/25/203879525.db2.gz YFZKAIMBFHXJCI-UHFFFAOYSA-N 0 0 382.508 -1.088 50 0 GAAARN O=S(=O)(N1CCOCC1)N1CCCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000001070425 530072410 /nfs/dbraw/zinc/07/24/10/530072410.db2.gz RILHUJZMHXRJAN-UHFFFAOYSA-N 0 0 398.507 -1.852 50 0 GAAARN OCc1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1CO ZINC000001072417 206349647 /nfs/dbraw/zinc/34/96/47/206349647.db2.gz IINXSQKRNAISOE-UHFFFAOYSA-N 0 0 378.393 -1.890 50 0 GAAARN Cn1cnc2c1c(=O)n(CCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C ZINC000001090002 212142755 /nfs/dbraw/zinc/14/27/55/212142755.db2.gz DHOOHIKQTUGDOW-UHFFFAOYSA-N 0 0 386.372 -2.119 50 0 biogenic,in-vitro GAAARN Cn1c2ncn(CCn3cnc4c3c(=O)n(C)c(=O)n4C)c2c(=O)n(C)c1=O ZINC000001090003 212216354 /nfs/dbraw/zinc/21/63/54/212216354.db2.gz XFHJZTCQWZHTFE-UHFFFAOYSA-N 0 0 386.372 -2.119 50 0 biogenic GAAARN COc1ccc(CCNC(=O)Cn2c(=O)n(C)c(=O)n(C)c2=O)cc1OC ZINC000001432531 212245269 /nfs/dbraw/zinc/24/52/69/212245269.db2.gz FSJJAFBLSOQFPC-UHFFFAOYSA-N 0 0 378.385 -1.378 50 0 GAAARN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H]1O ZINC000001532516 203913666 /nfs/dbraw/zinc/91/36/66/203913666.db2.gz ZJUKTBDSGOFHSH-XQUTYLFXSA-N 0 0 384.418 -1.437 50 0 in-vitro GAAARN O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1 ZINC000001625228 560183116 /nfs/dbraw/zinc/18/31/16/560183116.db2.gz WZKJANWNNBJHRS-HNNUMXFLSA-N 0 0 387.352 -1.017 50 0 in-vitro GAAARN Nc1nc2c(nc(N3CCCCCC3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002102296 570274930 /nfs/dbraw/zinc/27/49/30/570274930.db2.gz HCIHYPOLAFOMQJ-AEHQLWAISA-N 0 0 380.405 -1.306 50 0 GAAARN Nc1nc2c(nc(NCc3ccccc3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002124517 570275222 /nfs/dbraw/zinc/27/52/22/570275222.db2.gz NFPWPUKNJIRZPK-OXUWNYNTSA-N 0 0 388.384 -1.075 50 0 GAAARN O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000002361763 209359260 /nfs/dbraw/zinc/35/92/60/209359260.db2.gz PXXCTNDLYZCAFC-NXEZZACHSA-N 0 0 384.432 -1.187 50 0 GAAARN Nc1nc(I)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002379143 530102207 /nfs/dbraw/zinc/10/22/07/530102207.db2.gz MGEBVSZZNFOIRB-GIMIYPNGSA-N 0 0 393.141 -1.375 50 0 GAAARN O=C(NCC=Cc1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]c1=O)C(F)(F)F ZINC000002541302 1076262919 /nfs/dbraw/zinc/26/29/19/1076262919.db2.gz DMXZSDJKAIYXMV-BIAUQHFJSA-N 0 0 395.290 -2.160 50 0 GAAARN O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)N1CCN(C(=O)c2ccco2)CC1 ZINC000002638175 203953010 /nfs/dbraw/zinc/95/30/10/203953010.db2.gz UYFJQRJUSNTKDR-UHFFFAOYSA-N 0 0 376.325 -1.202 50 0 GAAARN Cc1cc(C)n2nc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc2n1 ZINC000002662585 220551167 /nfs/dbraw/zinc/55/11/67/220551167.db2.gz IGFVSFOGNFOOPD-UHFFFAOYSA-N 0 0 387.356 -1.240 50 0 GAAARN C[C@H]1CN(S(=O)(=O)N2CCOCC2)CCN1S(=O)(=O)N1CCOCC1 ZINC000002886452 206444901 /nfs/dbraw/zinc/44/49/01/206444901.db2.gz INUYHHZXZAEKOY-ZDUSSCGKSA-N 0 0 398.507 -1.854 50 0 GAAARN Cc1c(Cc2c(C)n(CCO)c(=O)n(C)c2=O)c(=O)n(C)c(=O)n1CCO ZINC000003082267 570596294 /nfs/dbraw/zinc/59/62/94/570596294.db2.gz WUQXGVQKPVDJMA-UHFFFAOYSA-N 0 0 380.401 -2.400 50 0 GAAARN O=S(=O)(CCS(=O)(=O)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000003124762 530168757 /nfs/dbraw/zinc/16/87/57/530168757.db2.gz FZTLMBCIFYIATA-AOOOYVTPSA-N 0 0 394.514 -1.810 50 0 GAAARN O=S(=O)(CCS(=O)(=O)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000003124764 530168900 /nfs/dbraw/zinc/16/89/00/530168900.db2.gz FZTLMBCIFYIATA-NXEZZACHSA-N 0 0 394.514 -1.810 50 0 GAAARN Cn1c(N)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(C)c1=O ZINC000003232805 1074844065 /nfs/dbraw/zinc/84/40/65/1074844065.db2.gz GBGTXBWWAMEDLU-UHFFFAOYSA-N 0 0 378.366 -1.306 50 0 GAAARN Cc1cc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1 ZINC000003294648 209422171 /nfs/dbraw/zinc/42/21/71/209422171.db2.gz NDNBFBKIJBDZKO-UHFFFAOYSA-N 0 0 376.329 -1.088 50 0 GAAARN Cn1c(N)c(C(=O)COC(=O)Cn2nnc(-c3ccccc3)n2)c(=O)n(C)c1=O ZINC000003306586 1074847235 /nfs/dbraw/zinc/84/72/35/1074847235.db2.gz GJGFCRVZSJOIBO-UHFFFAOYSA-N 0 0 399.367 -1.254 50 0 GAAARN Cn1c(N)c(C(=O)CSc2nnc(C(F)(F)F)n2N)c(=O)n(C)c1=O ZINC000003361908 530174396 /nfs/dbraw/zinc/17/43/96/530174396.db2.gz QPWILWQKXPPZIE-UHFFFAOYSA-N 0 0 379.324 -1.035 50 0 GAAARN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12 ZINC000003882101 206494674 /nfs/dbraw/zinc/49/46/74/206494674.db2.gz IBFYXTRXDNAPMM-BVTMAQQCSA-N 0 0 388.369 -2.229 50 0 biogenic,in-vitro GAAARN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 ZINC000003978792 204022813 /nfs/dbraw/zinc/02/28/13/204022813.db2.gz AMBQHHVBBHTQBF-UOUCRYGSSA-N 0 0 390.385 -2.151 50 0 biogenic,in-vitro GAAARN COC(=O)C1(C(=O)OC)C(C(=O)OC)(C(=O)OC)C1(C(=O)OC)C(=O)OC ZINC000004016120 570354577 /nfs/dbraw/zinc/35/45/77/570354577.db2.gz YCZFZICYFNDUFJ-UHFFFAOYSA-N 0 0 390.297 -2.003 50 0 GAAARN Cn1c(N)c(C(c2ccccc2)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000004018784 570354589 /nfs/dbraw/zinc/35/45/89/570354589.db2.gz PYHIELQPCATJBF-UHFFFAOYSA-N 0 0 398.423 -1.174 50 0 GAAARN O=C(CCCN1C(=O)c2ccccc2C1=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000004027688 570907440 /nfs/dbraw/zinc/90/74/40/570907440.db2.gz BFGRGLLJTIQZQG-GQBZBPDPSA-N 0 0 394.380 -2.021 50 0 biogenic GAAARN O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000004027801 570907887 /nfs/dbraw/zinc/90/78/87/570907887.db2.gz MMHRYLAHFJNLDZ-YMYWJRBWSA-N 0 0 380.353 -2.411 50 0 biogenic GAAARN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12 ZINC000004098356 220681075 /nfs/dbraw/zinc/68/10/75/220681075.db2.gz HLXRWTJXGMHOFN-XJSNKYLASA-N 0 0 388.369 -1.943 50 0 biogenic,in-vitro GAAARN O=C(NCNC(=O)N[C@@H]1C(=O)NC(=O)N1CO)N[C@@H]1C(=O)NC(=O)N1CO ZINC000004213546 570362956 /nfs/dbraw/zinc/36/29/56/570362956.db2.gz ZCTXEAQXZGPWFG-WHFBIAKZSA-N 0 0 388.297 -4.802 50 0 in-man GAAARN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000004228232 570792477 /nfs/dbraw/zinc/79/24/77/570792477.db2.gz ZJUKTBDSGOFHSH-WFMPWKQPSA-N 0 0 384.418 -1.437 50 0 endogenous,world GAAARN O=C(NCNC(=O)N[C@@H]1C(=O)NC(=O)N1CO)N[C@H]1C(=O)NC(=O)N1CO ZINC000004245708 570364210 /nfs/dbraw/zinc/36/42/10/570364210.db2.gz ZCTXEAQXZGPWFG-SYDPRGILSA-N 0 0 388.297 -4.802 50 0 in-man GAAARN O=C(NCNC(=O)N[C@H]1C(=O)NC(=O)N1CO)N[C@H]1C(=O)NC(=O)N1CO ZINC000004245710 570364122 /nfs/dbraw/zinc/36/41/22/570364122.db2.gz ZCTXEAQXZGPWFG-RFZPGFLSSA-N 0 0 388.297 -4.802 50 0 in-man GAAARN S=C1NCCOCCOCCNC(=S)NCCOCCOCCN1 ZINC000004257078 530174827 /nfs/dbraw/zinc/17/48/27/530174827.db2.gz KYRYJWOVVIXRDK-UHFFFAOYSA-N 0 0 380.536 -1.005 50 0 GAAARN O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1 ZINC000004293804 570366113 /nfs/dbraw/zinc/36/61/13/570366113.db2.gz WZKJANWNNBJHRS-UBEDBUPSSA-N 0 0 387.352 -1.017 50 0 GAAARN Cc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCO)cc1 ZINC000004338590 570678112 /nfs/dbraw/zinc/67/81/12/570678112.db2.gz SUPSVHDQJWZXQR-CQSZACIVSA-N 0 0 385.442 -1.043 50 0 GAAARN Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCO)cc1 ZINC000004338592 570678286 /nfs/dbraw/zinc/67/82/86/570678286.db2.gz SUPSVHDQJWZXQR-AWEZNQCLSA-N 0 0 385.442 -1.043 50 0 GAAARN O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338596 570678318 /nfs/dbraw/zinc/67/83/18/570678318.db2.gz LROYWEFBUSQFJS-CYBMUJFWSA-N 0 0 389.405 -1.213 50 0 GAAARN O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004338598 570678214 /nfs/dbraw/zinc/67/82/14/570678214.db2.gz LROYWEFBUSQFJS-ZDUSSCGKSA-N 0 0 389.405 -1.213 50 0 GAAARN COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C2CC1[C@@H](C(=O)OC)C(=O)[C@H]2C(=O)OC ZINC000004477906 570376843 /nfs/dbraw/zinc/37/68/43/570376843.db2.gz WDJPGFUUMDSJGV-NRGJUXMRSA-N 0 0 384.337 -1.069 50 0 GAAARN COCCNC(=O)C(=O)NCc1cccc(CNC(=O)C(=O)NCCOC)c1 ZINC000004492287 204046694 /nfs/dbraw/zinc/04/66/94/204046694.db2.gz CSKXMSOSTOBYBR-UHFFFAOYSA-N 0 0 394.428 -1.556 50 0 GAAARN NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000004546689 570383444 /nfs/dbraw/zinc/38/34/44/570383444.db2.gz QAYUGHWUEAJNPD-LBPRGKRZSA-N 0 0 392.416 -1.635 50 0 GAAARN NC(=O)CN1CCOCCOCCN(CC(N)=O)CCOCCOCC1 ZINC000004566320 570385066 /nfs/dbraw/zinc/38/50/66/570385066.db2.gz AXUHNKFJBCTBFC-UHFFFAOYSA-N 0 0 376.454 -2.359 50 0 GAAARN CC(C)OC[C@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004721740 570397451 /nfs/dbraw/zinc/39/74/51/570397451.db2.gz KKNDIJWBRLPSFF-GFCCVEGCSA-N 0 0 380.449 -1.039 50 0 GAAARN CC(C)OC[C@@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004721743 570397566 /nfs/dbraw/zinc/39/75/66/570397566.db2.gz KKNDIJWBRLPSFF-LBPRGKRZSA-N 0 0 380.449 -1.039 50 0 GAAARN Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005163085 204116513 /nfs/dbraw/zinc/11/65/13/204116513.db2.gz MGEBVSZZNFOIRB-UUOKFMHZSA-N 0 0 393.141 -1.375 50 0 GAAARN CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005224441 570431751 /nfs/dbraw/zinc/43/17/51/570431751.db2.gz GWZWJYSFWAOCJZ-HKUMRIAESA-N 0 0 388.304 -1.000 50 0 GAAARN CC(=O)Cn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005668558 220891512 /nfs/dbraw/zinc/89/15/12/220891512.db2.gz GIJJGBHFMKUNQU-UHFFFAOYSA-N 0 0 376.417 -1.280 50 0 GAAARN COC(=O)[C@@H]1[C@@H]2C(=O)[C@@H]3[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H]3C(=O)[C@H]2[C@@H]1C(=O)OC ZINC000005813222 209143194 /nfs/dbraw/zinc/14/31/94/209143194.db2.gz ABROGWXICUPYEM-ZXEOIRBCSA-N 0 0 396.348 -1.213 50 0 GAAARN COC(=O)[C@@H]1[C@@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]2[C@@H]1C(=O)OC)[C@@H](C(=O)OC)[C@H]3C(=O)OC ZINC000005813225 220901106 /nfs/dbraw/zinc/90/11/06/220901106.db2.gz ABROGWXICUPYEM-VZXVHDRGSA-N 0 0 396.348 -1.213 50 0 GAAARN O=C(N[C@H]1CCS(=O)(=O)C1)OCCOC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000006073481 204164971 /nfs/dbraw/zinc/16/49/71/204164971.db2.gz PXXCTNDLYZCAFC-UWVGGRQHSA-N 0 0 384.432 -1.187 50 0 GAAARN Cn1c2ncn(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c(=O)n(C)c1=O ZINC000006079758 570466012 /nfs/dbraw/zinc/46/60/12/570466012.db2.gz TYMMYRXZAZTECB-UHFFFAOYSA-N 0 0 392.397 -1.280 50 0 biogenic GAAARN COCCn1c(CN2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000006174405 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