smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1[nH]c[nH+]c1C=c1[nH]c(=O)c(=Cc2ccc(F)cc2)[nH]c1=O ZINC000102971585 222316661 /nfs/dbraw/zinc/31/66/61/222316661.db2.gz SNILWDIEKARQSB-SFGFDRCGSA-N 1 2 354.385 0.881 1 0 FCAFLO CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]([NH3+])C(=O)c1ccccc1 ZINC000038142991 205039348 /nfs/dbraw/zinc/03/93/48/205039348.db2.gz SVFXGCVMKPPMGU-MSOLQXFVSA-N 1 2 369.421 0.766 1 0 FCAFLO CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC[C@@H]([NH3+])C(=O)c1ccccc1 ZINC000038142992 205038615 /nfs/dbraw/zinc/03/86/15/205038615.db2.gz SVFXGCVMKPPMGU-QZTJIDSGSA-N 1 2 369.421 0.766 1 0 FCAFLO CCOP(=O)(C[C@@H]1C[C@H](N2C=N[C@H]3C(=[NH2+])NC=N[C@@H]32)ON1C)OCC ZINC000049946906 205176719 /nfs/dbraw/zinc/17/67/19/205176719.db2.gz KKDGZVAZUCAFOM-KZVDOYCCSA-N 1 2 372.366 0.652 1 0 FCAFLO CCCCN(CC)c1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049055099 205168248 /nfs/dbraw/zinc/16/82/48/205168248.db2.gz YKWDYCQQGOSEOH-BRXULGCHSA-N 1 2 351.407 0.064 1 0 FCAFLO O=C1Nc2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2C1=O ZINC000103229763 209249957 /nfs/dbraw/zinc/24/99/57/209249957.db2.gz RQCUTXHKWJPTCR-UHFFFAOYSA-N 1 2 372.406 0.727 1 0 FCAFLO O=C1OC2(CCCCC2)c2ccn(C[C@H](O)C[NH+]3CCOCC3)c(=O)c21 ZINC000096909309 209159995 /nfs/dbraw/zinc/15/99/95/209159995.db2.gz RHBGBHLSBXNGSO-CQSZACIVSA-N 1 2 362.426 0.871 1 0 FCAFLO O=C(NCCc1c[nH+]c[nH]1)c1ccc(S(=O)(=O)N[C@H]2CCOC2)cc1 ZINC000091931519 209005596 /nfs/dbraw/zinc/00/55/96/209005596.db2.gz VPKHEPCTIWZKSD-AWEZNQCLSA-N 1 2 364.427 0.449 1 0 FCAFLO O=C(NCCc1c[nH]c[nH+]1)c1ccc(S(=O)(=O)N[C@H]2CCOC2)cc1 ZINC000091931519 209005599 /nfs/dbraw/zinc/00/55/99/209005599.db2.gz VPKHEPCTIWZKSD-AWEZNQCLSA-N 1 2 364.427 0.449 1 0 FCAFLO O=C1OC2(CCCCC2)c2ccn(C[C@@H](O)C[NH+]3CCOCC3)c(=O)c21 ZINC000096909310 209160565 /nfs/dbraw/zinc/16/05/65/209160565.db2.gz RHBGBHLSBXNGSO-AWEZNQCLSA-N 1 2 362.426 0.871 1 0 FCAFLO COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCSC ZINC000012052909 207335547 /nfs/dbraw/zinc/33/55/47/207335547.db2.gz ASXQQCJGLANVCZ-AWEZNQCLSA-N 1 2 351.472 0.865 1 0 FCAFLO COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCSC ZINC000012052909 207335552 /nfs/dbraw/zinc/33/55/52/207335552.db2.gz ASXQQCJGLANVCZ-AWEZNQCLSA-N 1 2 351.472 0.865 1 0 FCAFLO CC(C)(C)c1[nH]c[nH+]c1C=c1[nH]c(=O)c(=Cc2cccc(O)c2)[nH]c1=O ZINC000034987850 208117422 /nfs/dbraw/zinc/11/74/22/208117422.db2.gz DGMFZDDDSZNGLR-SFGFDRCGSA-N 1 2 352.394 0.447 1 0 FCAFLO COc1c(C)c(OC)c(OC)c2c1C[C@H]1C[N@H+](C)CC(=O)N1[C@H]2CO ZINC000045349056 208330952 /nfs/dbraw/zinc/33/09/52/208330952.db2.gz HRJGGNOQRKROAT-AAEUAGOBSA-N 1 2 350.415 0.753 1 0 FCAFLO COc1c(C)c(OC)c(OC)c2c1C[C@H]1C[N@@H+](C)CC(=O)N1[C@H]2CO ZINC000045349056 208330956 /nfs/dbraw/zinc/33/09/56/208330956.db2.gz HRJGGNOQRKROAT-AAEUAGOBSA-N 1 2 350.415 0.753 1 0 FCAFLO O=C1c2[nH]c3cc(-c4ccco4)nn3c(=O)c2CN1CC[NH+]1CCOCC1 ZINC000102240846 222292713 /nfs/dbraw/zinc/29/27/13/222292713.db2.gz GXSMVXUBYGCROP-UHFFFAOYSA-N 1 2 369.381 0.571 1 0 FCAFLO C[C@H]1Cc2cc3c(cc2C1)[n+]([O-])c(NCCC[NH+]1CCOCC1)n[n+]3[O-] ZINC000101966146 222287406 /nfs/dbraw/zinc/28/74/06/222287406.db2.gz URTWQJURFIBEDK-CYBMUJFWSA-N 1 2 359.430 0.371 1 0 FCAFLO [O-][n+]1nc(NCCC[NH+]2CCOCC2)[n+]([O-])c2cc3c(cc21)CCCC3 ZINC000101968128 222287204 /nfs/dbraw/zinc/28/72/04/222287204.db2.gz DQGJSQULJJCXOI-UHFFFAOYSA-N 1 2 359.430 0.515 1 0 FCAFLO O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCC[NH+]1CCN(c2ncccn2)CC1 ZINC000013671665 220082391 /nfs/dbraw/zinc/08/23/91/220082391.db2.gz BKUHRNRFWGGTNN-GEEKYZPCSA-N 1 2 369.425 0.337 1 0 FCAFLO CC(C)(C)c1[nH]c[nH+]c1C=c1[nH]c(=O)c(=Cc2ccccc2O)[nH]c1=O ZINC000102976563 222316266 /nfs/dbraw/zinc/31/62/66/222316266.db2.gz NAIDWMQNEMKDCT-QKPPEBSVSA-N 1 2 352.394 0.447 1 0 FCAFLO C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@H+]3C[C@@H](O)[C@@H](OC1=O)[C@@H]23 ZINC000085491571 291025159 /nfs/dbraw/zinc/02/51/59/291025159.db2.gz NPYPUYCITBTPSF-QKHRKWOFSA-N 1 2 351.399 0.164 1 0 biogenic,in-vitro FCAFLO C/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@H+]3C[C@@H](O)[C@@H](OC1=O)[C@@H]23 ZINC000085491571 291025160 /nfs/dbraw/zinc/02/51/60/291025160.db2.gz NPYPUYCITBTPSF-QKHRKWOFSA-N 1 2 351.399 0.164 1 0 biogenic,in-vitro FCAFLO CC(C)(C)c1[nH]c[nH+]c1C=c1[nH]c(=O)c(=Cc2ccccc2F)[nH]c1=O ZINC000102973213 222316907 /nfs/dbraw/zinc/31/69/07/222316907.db2.gz XUFDLZRFGYSRTB-SFGFDRCGSA-N 1 2 354.385 0.881 1 0 FCAFLO O=C(NCCc1c[nH]c[nH+]1)c1ccc(S(=O)(=O)N[C@@H]2CCOC2)cc1 ZINC000091931518 674528817 /nfs/dbraw/zinc/52/88/17/674528817.db2.gz VPKHEPCTIWZKSD-CQSZACIVSA-N 1 2 364.427 0.449 1 0 FCAFLO O=C(NCCc1c[nH+]c[nH]1)c1ccc(S(=O)(=O)N[C@@H]2CCOC2)cc1 ZINC000091931518 674528823 /nfs/dbraw/zinc/52/88/23/674528823.db2.gz VPKHEPCTIWZKSD-CQSZACIVSA-N 1 2 364.427 0.449 1 0 FCAFLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)n1c2ccccc2c2cn[nH]c(=O)c21 ZINC000020416424 211279972 /nfs/dbraw/zinc/27/99/72/211279972.db2.gz NSQIXYJOURYBJQ-ZDUSSCGKSA-N 1 2 369.425 0.887 1 0 FCAFLO CS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)c(-n3cc[nH+]c3)cc2c1=O ZINC000071332445 221343574 /nfs/dbraw/zinc/34/35/74/221343574.db2.gz HJHUPSUGEFKAIJ-UHFFFAOYSA-N 1 2 355.763 0.444 1 0 FCAFLO COCC[N@H+]1C[C@H](n2cnc3c2ncnc3NC2CCC2)O[C@H](CO)C1 ZINC000061905775 221136778 /nfs/dbraw/zinc/13/67/78/221136778.db2.gz NDVRRRJBBJIJMS-UONOGXRCSA-N 1 2 362.434 0.629 3 0 FCAFLO COCC[N@@H+]1C[C@H](n2cnc3c2ncnc3NC2CCC2)O[C@H](CO)C1 ZINC000061905775 221136780 /nfs/dbraw/zinc/13/67/80/221136780.db2.gz NDVRRRJBBJIJMS-UONOGXRCSA-N 1 2 362.434 0.629 3 0 FCAFLO [O-][n+]1cc(NCCC[NH+]2CCOCC2)[n+]([O-])c2cc3c(cc21)OCCC3 ZINC000101636544 222279224 /nfs/dbraw/zinc/27/92/24/222279224.db2.gz FSKHFIBJNBHBHP-UHFFFAOYSA-N 1 2 360.414 0.566 1 0 FCAFLO COCC[N@H+]1C[C@H](n2cnc3c2ncnc3N(C)C(C)C)O[C@H](CO)C1 ZINC000061907470 221136507 /nfs/dbraw/zinc/13/65/07/221136507.db2.gz BAEKXJODNBEJNR-UONOGXRCSA-N 1 2 364.450 0.509 3 0 FCAFLO COCC[N@@H+]1C[C@H](n2cnc3c2ncnc3N(C)C(C)C)O[C@H](CO)C1 ZINC000061907470 221136508 /nfs/dbraw/zinc/13/65/08/221136508.db2.gz BAEKXJODNBEJNR-UONOGXRCSA-N 1 2 364.450 0.509 3 0 FCAFLO O=C1C(Cl)=C(N2CC[NH+](CCO)CC2)C(=O)N1c1ccc(Cl)nc1 ZINC000064708138 221150840 /nfs/dbraw/zinc/15/08/40/221150840.db2.gz SBPRZJJTBXQMSY-UHFFFAOYSA-N 1 2 371.224 0.669 1 0 FCAFLO Cc1cc(O)c(-c2csc(NC(=O)CN3CC[NH+](C)CC3)n2)c(=O)o1 ZINC000098084005 222226224 /nfs/dbraw/zinc/22/62/24/222226224.db2.gz FDKDEIBBXVTHSF-UHFFFAOYSA-N 1 2 364.427 0.963 1 0 FCAFLO Cc1nc2c(c(-c3ccccc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1 ZINC000103249506 222329377 /nfs/dbraw/zinc/32/93/77/222329377.db2.gz UNDFAHTZOMIPJF-SCFUHWHPSA-N 1 2 356.382 0.600 1 0 FCAFLO Cc1nc2c(c(-c3ccsc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)[nH+]1 ZINC000103249503 222329427 /nfs/dbraw/zinc/32/94/27/222329427.db2.gz NXNKSYLWKBTDKU-XNIJJKJLSA-N 1 2 362.411 0.662 1 0 FCAFLO CCCCCSc1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049020703 221016689 /nfs/dbraw/zinc/01/66/89/221016689.db2.gz LILYXUUSSMBXLP-RTWAVKEYSA-N 1 2 354.432 0.720 1 0 FCAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@H+](CCOC)C[C@@H](CO)O1 ZINC000061925697 221136514 /nfs/dbraw/zinc/13/65/14/221136514.db2.gz ITVQYTTYKCVMBX-UONOGXRCSA-N 1 2 364.450 0.511 3 0 FCAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@@H+](CCOC)C[C@@H](CO)O1 ZINC000061925697 221136516 /nfs/dbraw/zinc/13/65/16/221136516.db2.gz ITVQYTTYKCVMBX-UONOGXRCSA-N 1 2 364.450 0.511 3 0 FCAFLO C[C@H](C(=O)NCC[NH+]1CCOCC1)n1c2ccccc2c2cn[nH]c(=O)c21 ZINC000020416426 220326147 /nfs/dbraw/zinc/32/61/47/220326147.db2.gz NSQIXYJOURYBJQ-CYBMUJFWSA-N 1 2 369.425 0.887 1 0 FCAFLO CCCCCCNc1[nH+]cnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048999894 221015766 /nfs/dbraw/zinc/01/57/66/221015766.db2.gz ACSZVBSFLUWASC-JXFSHQFZSA-N 1 2 351.407 0.430 1 0 FCAFLO Cn1cc(C(N)=O)c2c1-c1nc(NCC[NH+]3CCOCC3)ncc1CC2 ZINC000064527859 221148282 /nfs/dbraw/zinc/14/82/82/221148282.db2.gz PBWZYCBGLAEXQD-UHFFFAOYSA-N 1 2 356.430 0.424 1 0 FCAFLO O=C(c1cc2ccccc2[nH]1)N1CC(=O)N(CC[NH+]2CCOCC2)C(=O)C1 ZINC000098083608 222226769 /nfs/dbraw/zinc/22/67/69/222226769.db2.gz PJIDDGCXWIZHGT-UHFFFAOYSA-N 1 2 370.409 0.311 1 0 FCAFLO CCCCCCNc1[nH+]cnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000048999896 221016213 /nfs/dbraw/zinc/01/62/13/221016213.db2.gz ACSZVBSFLUWASC-BRXULGCHSA-N 1 2 351.407 0.430 1 0 FCAFLO