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)Nc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000915818563 1068061318 /nfs/dbraw/zinc/06/13/18/1068061318.db2.gz UESDGWDLVFUDMS-LLVKDONJSA-N -2 3 450.498 0.577 20 30 JCEDHL CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000915818565 1068061090 /nfs/dbraw/zinc/06/10/90/1068061090.db2.gz UESDGWDLVFUDMS-NSHDSACASA-N -2 3 450.498 0.577 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000915821545 1068061512 /nfs/dbraw/zinc/06/15/12/1068061512.db2.gz RDANSDWBGSUBMC-LLVKDONJSA-N -2 3 451.482 0.390 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000915821547 1068061731 /nfs/dbraw/zinc/06/17/31/1068061731.db2.gz RDANSDWBGSUBMC-NSHDSACASA-N -2 3 451.482 0.390 20 30 JCEDHL COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916173306 1068085682 /nfs/dbraw/zinc/08/56/82/1068085682.db2.gz QECJRGROPPSQGA-LLVKDONJSA-N -2 3 480.524 0.586 20 30 JCEDHL COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916173308 1068085623 /nfs/dbraw/zinc/08/56/23/1068085623.db2.gz QECJRGROPPSQGA-NSHDSACASA-N -2 3 480.524 0.586 20 30 JCEDHL CCOC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000916175104 1068081033 /nfs/dbraw/zinc/08/10/33/1068081033.db2.gz SDWZBPAWJDWUFO-CYBMUJFWSA-N -2 3 494.551 0.865 20 30 JCEDHL CCOC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000916175106 1068081245 /nfs/dbraw/zinc/08/12/45/1068081245.db2.gz SDWZBPAWJDWUFO-ZDUSSCGKSA-N -2 3 494.551 0.865 20 30 JCEDHL COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1OC ZINC000916175347 1068081095 /nfs/dbraw/zinc/08/10/95/1068081095.db2.gz PKNZIEUSMLBYFL-LLVKDONJSA-N -2 3 453.498 0.636 20 30 JCEDHL COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1OC ZINC000916175349 1068081206 /nfs/dbraw/zinc/08/12/06/1068081206.db2.gz PKNZIEUSMLBYFL-NSHDSACASA-N -2 3 453.498 0.636 20 30 JCEDHL COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000916175636 1068081643 /nfs/dbraw/zinc/08/16/43/1068081643.db2.gz HJUSIDKFIKBTIP-LLVKDONJSA-N -2 3 453.498 0.636 20 30 JCEDHL COc1ccc(OC)c(S(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC000916175637 1068081602 /nfs/dbraw/zinc/08/16/02/1068081602.db2.gz HJUSIDKFIKBTIP-NSHDSACASA-N -2 3 453.498 0.636 20 30 JCEDHL COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916181002 1068082141 /nfs/dbraw/zinc/08/21/41/1068082141.db2.gz UQSOMLKQRIJTIG-SECBINFHSA-N -2 3 457.511 0.467 20 30 JCEDHL COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916181007 1068081990 /nfs/dbraw/zinc/08/19/90/1068081990.db2.gz UQSOMLKQRIJTIG-VIFPVBQESA-N -2 3 457.511 0.467 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000916183467 1068082728 /nfs/dbraw/zinc/08/27/28/1068082728.db2.gz OHUMIDYPFNXKRX-LLVKDONJSA-N -2 3 452.470 0.668 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000916183470 1068082920 /nfs/dbraw/zinc/08/29/20/1068082920.db2.gz OHUMIDYPFNXKRX-NSHDSACASA-N -2 3 452.470 0.668 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000916183652 1068082771 /nfs/dbraw/zinc/08/27/71/1068082771.db2.gz HJLWEOBJHGINQJ-GFCCVEGCSA-N -2 3 465.509 0.780 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000916183653 1068082893 /nfs/dbraw/zinc/08/28/93/1068082893.db2.gz HJLWEOBJHGINQJ-LBPRGKRZSA-N -2 3 465.509 0.780 20 30 JCEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000916184707 1068083200 /nfs/dbraw/zinc/08/32/00/1068083200.db2.gz GJIJWHZAQSEFHI-UHFFFAOYSA-N -2 3 456.480 0.951 20 30 JCEDHL CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916187653 1068089541 /nfs/dbraw/zinc/08/95/41/1068089541.db2.gz XOTOZCXPDWYOMV-GFCCVEGCSA-N -2 3 494.551 0.976 20 30 JCEDHL CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]C(=O)[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916187654 1068089588 /nfs/dbraw/zinc/08/95/88/1068089588.db2.gz XOTOZCXPDWYOMV-LBPRGKRZSA-N -2 3 494.551 0.976 20 30 JCEDHL Cc1nn(C)c(C)c1S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916783513 1068150679 /nfs/dbraw/zinc/15/06/79/1068150679.db2.gz GTSFKYWUGSCQBS-HNNXBMFYSA-N -2 3 467.573 0.995 20 30 JCEDHL Cc1nn(C)c(C)c1S(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000916783514 1068150495 /nfs/dbraw/zinc/15/04/95/1068150495.db2.gz GTSFKYWUGSCQBS-OAHLLOKOSA-N -2 3 467.573 0.995 20 30 JCEDHL CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000916788549 1068155372 /nfs/dbraw/zinc/15/53/72/1068155372.db2.gz FDWKRIIXKSCTQS-AWEZNQCLSA-N -2 3 481.556 0.226 20 30 JCEDHL CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000916788550 1068155508 /nfs/dbraw/zinc/15/55/08/1068155508.db2.gz FDWKRIIXKSCTQS-CQSZACIVSA-N -2 3 481.556 0.226 20 30 JCEDHL CC(C)C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000916789346 1068157829 /nfs/dbraw/zinc/15/78/29/1068157829.db2.gz XFMDJTOOHQXAAP-AWEZNQCLSA-N -2 3 481.556 0.082 20 30 JCEDHL CC(C)C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000916789347 1068157815 /nfs/dbraw/zinc/15/78/15/1068157815.db2.gz XFMDJTOOHQXAAP-CQSZACIVSA-N -2 3 481.556 0.082 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000916817095 1068169610 /nfs/dbraw/zinc/16/96/10/1068169610.db2.gz PIKBDGKIOXKVES-LLVKDONJSA-N -2 3 462.509 0.503 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000916817096 1068169579 /nfs/dbraw/zinc/16/95/79/1068169579.db2.gz PIKBDGKIOXKVES-NSHDSACASA-N -2 3 462.509 0.503 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000917440550 1068266729 /nfs/dbraw/zinc/26/67/29/1068266729.db2.gz TUNDXQZLJPKYQR-LLVKDONJSA-N -2 3 471.538 0.022 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000917440551 1068266817 /nfs/dbraw/zinc/26/68/17/1068266817.db2.gz TUNDXQZLJPKYQR-NSHDSACASA-N -2 3 471.538 0.022 20 30 JCEDHL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000917443739 1068274065 /nfs/dbraw/zinc/27/40/65/1068274065.db2.gz JCODVHUIQSOEDK-LLVKDONJSA-N -2 3 452.470 0.835 20 30 JCEDHL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@H](C)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000917443748 1068273987 /nfs/dbraw/zinc/27/39/87/1068273987.db2.gz JCODVHUIQSOEDK-NSHDSACASA-N -2 3 452.470 0.835 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1 ZINC000917447228 1068276520 /nfs/dbraw/zinc/27/65/20/1068276520.db2.gz UODMDSLLVOFJNK-SECBINFHSA-N -2 3 456.433 0.666 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1 ZINC000917447231 1068276548 /nfs/dbraw/zinc/27/65/48/1068276548.db2.gz UODMDSLLVOFJNK-VIFPVBQESA-N -2 3 456.433 0.666 20 30 JCEDHL COC(=O)c1ccc(CS(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000920332974 1068852350 /nfs/dbraw/zinc/85/23/50/1068852350.db2.gz BFFRHOZNYOBWQS-GFCCVEGCSA-N -2 3 465.509 0.546 20 30 JCEDHL COC(=O)c1ccc(CS(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)cc1 ZINC000920332976 1068853090 /nfs/dbraw/zinc/85/30/90/1068853090.db2.gz BFFRHOZNYOBWQS-LBPRGKRZSA-N -2 3 465.509 0.546 20 30 JCEDHL C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000920795301 1068924452 /nfs/dbraw/zinc/92/44/52/1068924452.db2.gz LTYXJTMVEUFHAC-SECBINFHSA-N -2 3 473.330 0.776 20 30 JCEDHL C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000920795304 1068924471 /nfs/dbraw/zinc/92/44/71/1068924471.db2.gz LTYXJTMVEUFHAC-VIFPVBQESA-N -2 3 473.330 0.776 20 30 JCEDHL CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)[N-]C(=N)SCCS(=O)(=O)[O-])c1nsc(N)n1 ZINC001146633226 1070521491 /nfs/dbraw/zinc/52/14/91/1070521491.db2.gz ABQJVAHMRGICSB-DNTJNYDQSA-N -2 3 496.593 0.633 20 30 JCEDHL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(CC#N)CC3)[C@H]2SC1 ZINC001173331450 1068268023 /nfs/dbraw/zinc/26/80/23/1068268023.db2.gz DQNWIIBHTQXTQJ-XMJCUAPLSA-N -2 3 492.583 0.245 20 30 JCEDHL Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(CC#N)CC3)[C@H]2SC1 ZINC001173331450 1068268012 /nfs/dbraw/zinc/26/80/12/1068268012.db2.gz DQNWIIBHTQXTQJ-XMJCUAPLSA-N -2 3 492.583 0.245 20 30 JCEDHL Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(C)(C#N)CC3)[C@H]2SC1 ZINC001173593819 1068285117 /nfs/dbraw/zinc/28/51/17/1068285117.db2.gz VSZJOWSINANZAD-VTLHOEHUSA-N -2 3 492.583 0.245 20 30 JCEDHL Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(C)(C#N)CC3)[C@H]2SC1 ZINC001173593819 1068285115 /nfs/dbraw/zinc/28/51/15/1068285115.db2.gz VSZJOWSINANZAD-VTLHOEHUSA-N -2 3 492.583 0.245 20 30 JCEDHL Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cc12 ZINC001184360383 1068917395 /nfs/dbraw/zinc/91/73/95/1068917395.db2.gz OKHBZUAVIBOOLX-IBGZPJMESA-N -2 3 489.487 0.781 20 30 JCEDHL Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cc12 ZINC001184360395 1068917347 /nfs/dbraw/zinc/91/73/47/1068917347.db2.gz OKHBZUAVIBOOLX-LJQANCHMSA-N -2 3 489.487 0.781 20 30 JCEDHL N#Cc1nccnc1N1CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185547241 1068996531 /nfs/dbraw/zinc/99/65/31/1068996531.db2.gz ICUBAKYSKFBCBZ-JTQLQIEISA-N -2 3 463.406 0.590 20 30 JCEDHL N#Cc1nccnc1N1CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185547242 1068996330 /nfs/dbraw/zinc/99/63/30/1068996330.db2.gz ICUBAKYSKFBCBZ-SNVBAGLBSA-N -2 3 463.406 0.590 20 30 JCEDHL CN(CC(=O)Nc1ncc(Br)nc1C#C[Si](C)(C)C)C(N)=NP(=O)([O-])[O-] ZINC001185653132 1069018662 /nfs/dbraw/zinc/01/86/62/1069018662.db2.gz CLSMUYCNNCIJIE-UHFFFAOYSA-N -2 3 463.305 0.955 20 30 JCEDHL CN(CC(=O)Nc1nc(Cl)nc2c1c(C#N)c(Br)n2C)C(N)=NP(=O)([O-])[O-] ZINC001185653883 1069019249 /nfs/dbraw/zinc/01/92/49/1069019249.db2.gz JOTSRLVXUMUYSU-UHFFFAOYSA-N -2 3 479.619 0.743 20 30 JCEDHL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)OC)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001190594009 1069368761 /nfs/dbraw/zinc/36/87/61/1069368761.db2.gz URPUYCKJBIZPCX-BMLIUANNSA-N -2 3 462.933 0.958 20 30 JCEDHL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001195258946 1069574400 /nfs/dbraw/zinc/57/44/00/1069574400.db2.gz UXRLWYHGKOAIAX-VPTHRUTESA-N -3 3 450.441 0.494 20 30 JCEDHL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)c1ccc(Br)cn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001196182476 1069627502 /nfs/dbraw/zinc/62/75/02/1069627502.db2.gz QXLSGBNHASHTES-YMTOWFKASA-N -2 3 450.336 0.676 20 30 JCEDHL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)c1cccc(Br)n1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001196332061 1069636080 /nfs/dbraw/zinc/63/60/80/1069636080.db2.gz SDJSBGNWSFYNAV-YMTOWFKASA-N -2 3 450.336 0.676 20 30 JCEDHL N#Cc1cnc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)cn1 ZINC001199665732 1069850052 /nfs/dbraw/zinc/85/00/52/1069850052.db2.gz PYOZNNLZIKJIJC-UHFFFAOYSA-N -3 3 450.410 0.953 20 30 JCEDHL