smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NCCc1ccc(S(=O)(=O)[N-][C@H](C)c2cccc(O)c2)s1 ZINC000160180521 546014749 /nfs/dbraw/zinc/01/47/49/546014749.db2.gz LPQDZXRLQTXILS-LLVKDONJSA-N -1 3 368.480 2.172 20 70 FEIDHM Cc1ccc(-c2nnc(NC(=O)c3cccc(CN4CCOCC4)c3)[n-]2)o1 ZINC000160352334 546032589 /nfs/dbraw/zinc/03/25/89/546032589.db2.gz DOUFNEPHCNGISW-UHFFFAOYSA-N -1 3 367.409 2.458 20 70 FEIDHM Cc1ccc(-c2n[n-]c(NC(=O)c3cccc(CN4CCOCC4)c3)n2)o1 ZINC000160352334 546032595 /nfs/dbraw/zinc/03/25/95/546032595.db2.gz DOUFNEPHCNGISW-UHFFFAOYSA-N -1 3 367.409 2.458 20 70 FEIDHM Cc1ccc(-c2nc(NC(=O)c3cccc(CN4CCOCC4)c3)n[n-]2)o1 ZINC000160352334 546032601 /nfs/dbraw/zinc/03/26/01/546032601.db2.gz DOUFNEPHCNGISW-UHFFFAOYSA-N -1 3 367.409 2.458 20 70 FEIDHM Cc1cnn(Cc2cc(C(=O)[N-]c3ccccc3SCC(N)=O)no2)c1 ZINC000160740883 546067713 /nfs/dbraw/zinc/06/77/13/546067713.db2.gz CELMHZSFLZCOIF-UHFFFAOYSA-N -1 3 371.422 2.058 20 70 FEIDHM Cc1cc(S(=O)(=O)NCCCNC(=O)c2cccc([O-])c2)c(C)s1 ZINC000160739671 546068057 /nfs/dbraw/zinc/06/80/57/546068057.db2.gz DPMUCCFYSMZOCM-UHFFFAOYSA-N -1 3 368.480 2.169 20 70 FEIDHM O=S(=O)([N-]Cc1ccccc1CO)c1ccc(Br)s1 ZINC000159762528 545978310 /nfs/dbraw/zinc/97/83/10/545978310.db2.gz CZZPYDHTJFDFMW-UHFFFAOYSA-N -1 3 362.270 2.481 20 70 FEIDHM Cc1cc(F)cc2c1[n-]cc(C(=O)N[C@@H]1CCCCC[C@@H]1C(N)=O)c2=O ZINC000160386166 546036558 /nfs/dbraw/zinc/03/65/58/546036558.db2.gz DMUKIUFQFDLLGO-SWLSCSKDSA-N -1 3 359.401 2.140 20 70 FEIDHM CCCc1nnc(NC(=O)c2ccc(F)c([N-]S(C)(=O)=O)c2)s1 ZINC000160820363 546075328 /nfs/dbraw/zinc/07/53/28/546075328.db2.gz ZWFXETOFVHMNSC-UHFFFAOYSA-N -1 3 358.420 2.254 20 70 FEIDHM Cn1ccc(NC(=O)Nc2ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c2)n1 ZINC000160865607 546079182 /nfs/dbraw/zinc/07/91/82/546079182.db2.gz FWZIYVYDUIMMRR-UHFFFAOYSA-N -1 3 369.422 2.280 20 70 FEIDHM CCCS(=O)(=O)[N-]c1cc(NC(=O)[C@H](CC)N(C)C)c(F)cc1F ZINC000160902142 546083531 /nfs/dbraw/zinc/08/35/31/546083531.db2.gz AOUROFRNCDISIR-AWEZNQCLSA-N -1 3 363.430 2.395 20 70 FEIDHM Cc1cc(C)c2[n-]cc(C(=O)N3CCC(C(=O)N(C)C)CC3)c(=O)c2c1 ZINC000161132582 546102904 /nfs/dbraw/zinc/10/29/04/546102904.db2.gz RRJAIWGKLFDVPG-UHFFFAOYSA-N -1 3 355.438 2.498 20 70 FEIDHM C[C@@H]1CCC[C@H](C[N-]S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)C1 ZINC000161147864 546104057 /nfs/dbraw/zinc/10/40/57/546104057.db2.gz ZDPDOJJVPOUPHP-NEPJUHHUSA-N -1 3 374.890 2.309 20 70 FEIDHM O=S(=O)([N-]CCSCCCO)c1cc(C(F)(F)F)ccc1F ZINC000161323950 546120061 /nfs/dbraw/zinc/12/00/61/546120061.db2.gz QHXJJEXPASDSFA-UHFFFAOYSA-N -1 3 361.382 2.238 20 70 FEIDHM COc1cc(Br)c(S(=O)(=O)[N-]C[C@@H](C)CO)cc1Cl ZINC000159716785 326939882 /nfs/dbraw/zinc/93/98/82/326939882.db2.gz KZUYVPGUCJTOGH-SSDOTTSWSA-N -1 3 372.668 2.018 20 70 FEIDHM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)NC[C@H](C)N1CCC(C)CC1 ZINC000161407250 326998269 /nfs/dbraw/zinc/99/82/69/326998269.db2.gz UUTVHZCYONVWMW-AWEZNQCLSA-N -1 3 373.501 2.221 20 70 FEIDHM O=c1[n-]nc(SCc2noc(C3CCCCC3)n2)n1C[C@H]1CCCO1 ZINC000159369982 545947520 /nfs/dbraw/zinc/94/75/20/545947520.db2.gz IJSAZCIJPDENBI-GFCCVEGCSA-N -1 3 365.459 2.473 20 70 FEIDHM CCc1cc(=O)[n-]c(CN2CCN(C(=O)C(C)(C)c3ccccc3)CC2)n1 ZINC000160743195 546067857 /nfs/dbraw/zinc/06/78/57/546067857.db2.gz QTKKZIBZHZDAMA-UHFFFAOYSA-N -1 3 368.481 2.367 20 70 FEIDHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1csc(CCC(C)C)n1 ZINC000160919598 546084325 /nfs/dbraw/zinc/08/43/25/546084325.db2.gz VMQONAUPCRTJPV-UHFFFAOYSA-N -1 3 358.489 2.413 20 70 FEIDHM O=C(C1CC2(C1)NC(=O)[N-]C2=O)N1CCc2cc(-c3ccccc3)ccc21 ZINC000160976709 546090131 /nfs/dbraw/zinc/09/01/31/546090131.db2.gz DTOJEHFFUQBYNA-UHFFFAOYSA-N -1 3 361.401 2.231 20 70 FEIDHM COc1ccc(C[N-]S(=O)(=O)c2c(F)cccc2F)cc1NC(C)=O ZINC000159819357 326943237 /nfs/dbraw/zinc/94/32/37/326943237.db2.gz YYGMFQIPMHJUKL-UHFFFAOYSA-N -1 3 370.377 2.410 20 70 FEIDHM C[C@@H]1CCC[C@@H]([N-]S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)[C@@H]1C ZINC000160017956 546000873 /nfs/dbraw/zinc/00/08/73/546000873.db2.gz INYNOMXTXGBJAA-NQBHXWOUSA-N -1 3 374.890 2.307 20 70 FEIDHM CCOc1ccccc1C(=O)NCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160238743 546019736 /nfs/dbraw/zinc/01/97/36/546019736.db2.gz LQXKGNLDBIVUDH-UHFFFAOYSA-N -1 3 369.381 2.140 20 70 FEIDHM CCOc1ccccc1C(=O)NCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160238743 546019739 /nfs/dbraw/zinc/01/97/39/546019739.db2.gz LQXKGNLDBIVUDH-UHFFFAOYSA-N -1 3 369.381 2.140 20 70 FEIDHM CCOc1ccccc1C(=O)NCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160238743 546019744 /nfs/dbraw/zinc/01/97/44/546019744.db2.gz LQXKGNLDBIVUDH-UHFFFAOYSA-N -1 3 369.381 2.140 20 70 FEIDHM Cc1ccoc1C(=O)NCCC[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000160261826 546022761 /nfs/dbraw/zinc/02/27/61/546022761.db2.gz HHDHFHJERSYFKU-UHFFFAOYSA-N -1 3 374.821 2.479 20 70 FEIDHM Cc1ccc(-c2nnc(NC(=O)CCn3cnc4ccccc4c3=O)[n-]2)o1 ZINC000160326762 546030954 /nfs/dbraw/zinc/03/09/54/546030954.db2.gz KCJIYLILRKLIHF-UHFFFAOYSA-N -1 3 364.365 2.112 20 70 FEIDHM Cc1ccc(-c2n[n-]c(NC(=O)CCn3cnc4ccccc4c3=O)n2)o1 ZINC000160326762 546030959 /nfs/dbraw/zinc/03/09/59/546030959.db2.gz KCJIYLILRKLIHF-UHFFFAOYSA-N -1 3 364.365 2.112 20 70 FEIDHM Cc1ccc(-c2nc(NC(=O)CCn3cnc4ccccc4c3=O)n[n-]2)o1 ZINC000160326762 546030961 /nfs/dbraw/zinc/03/09/61/546030961.db2.gz KCJIYLILRKLIHF-UHFFFAOYSA-N -1 3 364.365 2.112 20 70 FEIDHM CC[C@H](NC(=O)CC[N-]S(=O)(=O)c1cccs1)c1c(C)noc1C ZINC000160686214 546062580 /nfs/dbraw/zinc/06/25/80/546062580.db2.gz ZEUMOCKGFPYCHU-LBPRGKRZSA-N -1 3 371.484 2.289 20 70 FEIDHM CC[C@H](Cc1ccc(C)cc1)N(CC)C(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000161088774 546098636 /nfs/dbraw/zinc/09/86/36/546098636.db2.gz CGADREZSTCISEN-LFDOHDQPSA-N -1 3 357.454 2.153 20 70 FEIDHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCN(c2ccccn2)C1 ZINC000218104366 548685291 /nfs/dbraw/zinc/68/52/91/548685291.db2.gz QBISQLJLJYYXIO-CYBMUJFWSA-N -1 3 367.858 2.301 20 70 FEIDHM CC(=O)NCc1ccc(S(=O)(=O)[N-][C@@H](C)c2cccc(O)c2)s1 ZINC000160188773 326956484 /nfs/dbraw/zinc/95/64/84/326956484.db2.gz OGYMQVUQZCLVSE-JTQLQIEISA-N -1 3 354.453 2.129 20 70 FEIDHM O=S(=O)([N-]C[C@@H](O)COCC1CC1)c1ccc(Cl)c(Cl)c1 ZINC000160706866 326974379 /nfs/dbraw/zinc/97/43/79/326974379.db2.gz WOKZVUHEJZOEPN-SNVBAGLBSA-N -1 3 354.255 2.059 20 70 FEIDHM CCC(O)(CC)C[N-]S(=O)(=O)c1cc(F)ccc1Br ZINC000160205981 517542322 /nfs/dbraw/zinc/54/23/22/517542322.db2.gz IMZWFDZFPIEXIF-UHFFFAOYSA-N -1 3 354.241 2.418 20 70 FEIDHM COc1cc(Br)c(S(=O)(=O)[N-]C[C@H](C)CO)cc1Cl ZINC000159716643 545975657 /nfs/dbraw/zinc/97/56/57/545975657.db2.gz KZUYVPGUCJTOGH-ZETCQYMHSA-N -1 3 372.668 2.018 20 70 FEIDHM Cc1cccc(OC[C@@H](O)C[N-]S(=O)(=O)c2cc(F)c(C)cc2F)c1 ZINC000159931857 545993159 /nfs/dbraw/zinc/99/31/59/545993159.db2.gz FNKUCIYWLFWYEC-ZDUSSCGKSA-N -1 3 371.405 2.300 20 70 FEIDHM CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]CC2(C3CC3)CC2)c1 ZINC000160121532 546009278 /nfs/dbraw/zinc/00/92/78/546009278.db2.gz NJIPHSALRPQCNU-UHFFFAOYSA-N -1 3 363.888 2.212 20 70 FEIDHM Cc1ccc([C@@H]2[C@@H](C)CCCN2C(=O)C2CC3(C2)NC(=O)[N-]C3=O)cc1 ZINC000160211742 546017614 /nfs/dbraw/zinc/01/76/14/546017614.db2.gz CXSKUAQJKFHOFZ-JWBFORJRSA-N -1 3 355.438 2.283 20 70 FEIDHM CCn1c2ccccc2n(CC(=O)Nc2nnc(-c3ccc(C)o3)[n-]2)c1=O ZINC000160269792 546023991 /nfs/dbraw/zinc/02/39/91/546023991.db2.gz MLDHSUOEDHEUJI-UHFFFAOYSA-N -1 3 366.381 2.148 20 70 FEIDHM CCn1c2ccccc2n(CC(=O)Nc2nc(-c3ccc(C)o3)n[n-]2)c1=O ZINC000160269792 546023995 /nfs/dbraw/zinc/02/39/95/546023995.db2.gz MLDHSUOEDHEUJI-UHFFFAOYSA-N -1 3 366.381 2.148 20 70 FEIDHM CCn1c2ccccc2n(CC(=O)Nc2n[n-]c(-c3ccc(C)o3)n2)c1=O ZINC000160269792 546024000 /nfs/dbraw/zinc/02/40/00/546024000.db2.gz MLDHSUOEDHEUJI-UHFFFAOYSA-N -1 3 366.381 2.148 20 70 FEIDHM C[C@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)C1 ZINC000160531362 546048669 /nfs/dbraw/zinc/04/86/69/546048669.db2.gz DOCVSBUZORMFJA-JQWIXIFHSA-N -1 3 360.863 2.061 20 70 FEIDHM CCc1cc(=O)[n-]c(CN2CCC[C@H](c3nnc4n3CCCCC4)C2)n1 ZINC000160647547 546058767 /nfs/dbraw/zinc/05/87/67/546058767.db2.gz PAXIPRBDQHHCJN-AWEZNQCLSA-N -1 3 356.474 2.442 20 70 FEIDHM CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)C1 ZINC000160899641 546083461 /nfs/dbraw/zinc/08/34/61/546083461.db2.gz GULNPKRAKVKJIK-CHWSQXEVSA-N -1 3 356.430 2.090 20 70 FEIDHM CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3ccccn3)n[n-]2)C1 ZINC000160899641 546083465 /nfs/dbraw/zinc/08/34/65/546083465.db2.gz GULNPKRAKVKJIK-CHWSQXEVSA-N -1 3 356.430 2.090 20 70 FEIDHM CC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)Nc2n[n-]c(-c3ccccn3)n2)C1 ZINC000160899641 546083470 /nfs/dbraw/zinc/08/34/70/546083470.db2.gz GULNPKRAKVKJIK-CHWSQXEVSA-N -1 3 356.430 2.090 20 70 FEIDHM Cc1cc(CNC(=O)c2cccc([C@]3(C)NC(=O)[N-]C3=O)c2)ccc1F ZINC000161107764 546100845 /nfs/dbraw/zinc/10/08/45/546100845.db2.gz SZKDRBMHIQKPKD-IBGZPJMESA-N -1 3 355.369 2.119 20 70 FEIDHM CCC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)C1 ZINC000161165679 546105718 /nfs/dbraw/zinc/10/57/18/546105718.db2.gz MINIUAJLCQVZHP-HNNXBMFYSA-N -1 3 368.437 2.332 20 70 FEIDHM O=S(=O)([N-]c1cc(Cl)ccc1OCC(F)(F)F)N1CCOCC1 ZINC000161440438 546129173 /nfs/dbraw/zinc/12/91/73/546129173.db2.gz QUWKNPUMEMNLGV-UHFFFAOYSA-N -1 3 374.768 2.270 20 70 FEIDHM COc1ccc(CC(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)cc1 ZINC000216725758 548678407 /nfs/dbraw/zinc/67/84/07/548678407.db2.gz YBWBKUWKQLQGAB-UHFFFAOYSA-N -1 3 358.360 2.155 20 70 FEIDHM CCCCn1ncc(NC(=O)NCCNC(=O)c2ccc([O-])cc2)c1C ZINC000160133154 326954334 /nfs/dbraw/zinc/95/43/34/326954334.db2.gz FNNBPZFJHUDYPX-UHFFFAOYSA-N -1 3 359.430 2.249 20 70 FEIDHM Cc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)[n-]c(=O)n1 ZINC000160433942 326965458 /nfs/dbraw/zinc/96/54/58/326965458.db2.gz QUYSIJHLZZGUNN-UHFFFAOYSA-N -1 3 366.343 2.472 20 70 FEIDHM CCOCCC1(CNC(=O)[C@@H](C)[N-]S(=O)(=O)c2cccs2)CCC1 ZINC000159809474 545983018 /nfs/dbraw/zinc/98/30/18/545983018.db2.gz UYYDCQQGMMJUQF-CYBMUJFWSA-N -1 3 374.528 2.128 20 70 FEIDHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-][C@H](C)Cc2c(C)noc2C)c1 ZINC000159836611 545985125 /nfs/dbraw/zinc/98/51/25/545985125.db2.gz GDMSZRZAWSBAPK-SECBINFHSA-N -1 3 370.402 2.127 20 70 FEIDHM CC[C@@H]([N-]S(=O)(=O)c1cnc2c(c1)c(C)nn2C)c1nccs1 ZINC000159930402 545992891 /nfs/dbraw/zinc/99/28/91/545992891.db2.gz ASOMAYFRKKVMIQ-GFCCVEGCSA-N -1 3 351.457 2.163 20 70 FEIDHM Cc1ccc(-c2nnc(NC(=O)Cc3csc(-c4cnccn4)n3)[n-]2)o1 ZINC000160193376 546015313 /nfs/dbraw/zinc/01/53/13/546015313.db2.gz FSGMKZUEJGIJMD-UHFFFAOYSA-N -1 3 367.394 2.468 20 70 FEIDHM Cc1ccc(-c2n[n-]c(NC(=O)Cc3csc(-c4cnccn4)n3)n2)o1 ZINC000160193376 546015317 /nfs/dbraw/zinc/01/53/17/546015317.db2.gz FSGMKZUEJGIJMD-UHFFFAOYSA-N -1 3 367.394 2.468 20 70 FEIDHM Cc1ccc(-c2nc(NC(=O)Cc3csc(-c4cnccn4)n3)n[n-]2)o1 ZINC000160193376 546015321 /nfs/dbraw/zinc/01/53/21/546015321.db2.gz FSGMKZUEJGIJMD-UHFFFAOYSA-N -1 3 367.394 2.468 20 70 FEIDHM CC(C)NC(=O)[C@@H]1CCC[C@H](NC(=O)NCc2ccc([O-])c(F)c2)C1 ZINC000160193727 546015787 /nfs/dbraw/zinc/01/57/87/546015787.db2.gz VTURFHLECJPDPE-KGLIPLIRSA-N -1 3 351.422 2.414 20 70 FEIDHM O=C(NCCCNS(=O)(=O)c1cccc(Cl)c1)c1cccc([O-])c1 ZINC000160736824 546067016 /nfs/dbraw/zinc/06/70/16/546067016.db2.gz LADSWBUAIIWNFX-UHFFFAOYSA-N -1 3 368.842 2.144 20 70 FEIDHM CCOC(=O)C1(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)CCC1 ZINC000161253494 546113609 /nfs/dbraw/zinc/11/36/09/546113609.db2.gz UAOQWHAKFJDTOT-UHFFFAOYSA-N -1 3 355.394 2.417 20 70 FEIDHM CCC1(CNC(=O)NCC[N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000159452714 545955565 /nfs/dbraw/zinc/95/55/65/545955565.db2.gz QUEZVHLVASPLJH-UHFFFAOYSA-N -1 3 365.908 2.169 20 70 FEIDHM CCC(O)(CC)C[N-]S(=O)(=O)c1cc(OC)ccc1Br ZINC000160218346 546017527 /nfs/dbraw/zinc/01/75/27/546017527.db2.gz WOTQNDFZGRNERK-UHFFFAOYSA-N -1 3 366.277 2.287 20 70 FEIDHM CC(=O)NCCc1ccc(S(=O)(=O)[N-][C@@H](C)c2cccc(O)c2)s1 ZINC000160180385 546014662 /nfs/dbraw/zinc/01/46/62/546014662.db2.gz LPQDZXRLQTXILS-NSHDSACASA-N -1 3 368.480 2.172 20 70 FEIDHM CC(C)NC(=O)[C@H]1CCC[C@H](NC(=O)NCc2ccc([O-])c(F)c2)C1 ZINC000160193841 546015652 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Cc1cc(F)cc2c1[n-]cc(C(=O)NCc1ccc(NC(N)=O)cc1)c2=O ZINC000161451830 546130819 /nfs/dbraw/zinc/13/08/19/546130819.db2.gz XEOIXDOKXMCUHU-UHFFFAOYSA-N -1 3 368.368 2.396 20 70 FEIDHM CCc1cc(N2CCC[C@@H](NC(=O)NCc3ccc([O-])c(F)c3)C2)ncn1 ZINC000159830681 326943498 /nfs/dbraw/zinc/94/34/98/326943498.db2.gz IHKMNVMBQPFNDT-OAHLLOKOSA-N -1 3 373.432 2.352 20 70 FEIDHM O=C(Nc1ccc(CNc2ccccc2)cc1)C1CC2(C1)NC(=O)[N-]C2=O ZINC000159852817 326944418 /nfs/dbraw/zinc/94/44/18/326944418.db2.gz GTUCSRRKKKPNTF-UHFFFAOYSA-N -1 3 364.405 2.225 20 70 FEIDHM Cc1cc(F)cc2c1[n-]cc(C(=O)N[C@H]1CCCCC[C@@H]1C(N)=O)c2=O ZINC000160386294 326963540 /nfs/dbraw/zinc/96/35/40/326963540.db2.gz DMUKIUFQFDLLGO-WFASDCNBSA-N -1 3 359.401 2.140 20 70 FEIDHM CC(C)(C)[C@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)c1ccc(F)cc1F ZINC000160723420 326975052 /nfs/dbraw/zinc/97/50/52/326975052.db2.gz KWYSZJGTWIZEPC-ZWIZAYDISA-N -1 3 365.380 2.156 20 70 FEIDHM O=C(C1CC2(C1)NC(=O)[N-]C2=O)N1CCCC[C@@H]1CCCc1ccccc1 ZINC000161172851 326990488 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