smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1ccc(N(C)C)cc1 ZINC001447968867 1066885068 /nfs/dbraw/zinc/88/50/68/1066885068.db2.gz JXTBHECPRVQKAH-MRXNPFEDSA-N -1 1 457.983 4.698 20 10 JJCDMM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)NCc2ccccc2O)c1 ZINC001445972103 1066641003 /nfs/dbraw/zinc/64/10/03/1066641003.db2.gz PZPVNKJAZIABKO-UHFFFAOYSA-N -1 1 452.576 4.729 20 10 JJCDMM CC(C)(C)N1C(=O)C[C@@H](C(=O)NCc2cccc(Cl)c2[O-])[C@H]1c1ccc(Cl)c(F)c1 ZINC001457035721 1066749380 /nfs/dbraw/zinc/74/93/80/1066749380.db2.gz JUMAEKDYRQYOKX-AUUYWEPGSA-N -1 1 453.341 4.843 20 10 JJCDMM CC(C)(C)N1C(=O)C[C@H](C(=O)NCc2cccc(Cl)c2[O-])[C@@H]1c1ccc(Cl)c(F)c1 ZINC001457035744 1066749403 /nfs/dbraw/zinc/74/94/03/1066749403.db2.gz JUMAEKDYRQYOKX-LIRRHRJNSA-N -1 1 453.341 4.843 20 10 JJCDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H](C)c3ccc(N(C)C)cc3)c2)c1 ZINC001447972736 1066886209 /nfs/dbraw/zinc/88/62/09/1066886209.db2.gz QEVGFNIGMXJMJP-LJQANCHMSA-N -1 1 451.592 4.661 20 10 JJCDMM CC(C)CNC(=O)c1ccc(NCc2cc(Br)cc(Br)c2[O-])cc1 ZINC001461497241 1067876571 /nfs/dbraw/zinc/87/65/71/1067876571.db2.gz WTECWFBFGNSRQP-UHFFFAOYSA-N -1 1 456.178 4.915 20 10 JJCDMM CCCN(C(=O)c1cccs1)C1CCN(Cc2cc(Br)cc(F)c2[O-])CC1 ZINC001461860662 1067949193 /nfs/dbraw/zinc/94/91/93/1067949193.db2.gz FJMZWLKHSSMBTG-UHFFFAOYSA-N -1 1 455.393 4.872 20 10 JJCDMM CC(C)(C)N1C(=O)C[C@@H](C(=O)NCc2cccc(Cl)c2[O-])[C@@H]1c1ccc(Cl)c(F)c1 ZINC001457035737 1066749465 /nfs/dbraw/zinc/74/94/65/1066749465.db2.gz JUMAEKDYRQYOKX-KUHUBIRLSA-N -1 1 453.341 4.843 20 10 JJCDMM COc1ccc(C2CCN(Cc3cc(Br)cc(Br)c3[O-])CC2)nc1 ZINC001462405280 1068067145 /nfs/dbraw/zinc/06/71/45/1068067145.db2.gz RAQCDFKBROAQDR-UHFFFAOYSA-N -1 1 456.178 4.700 20 10 JJCDMM Cc1nc(COc2ccc(F)cc2)sc1C(=O)NCc1cccc(Br)c1[O-] ZINC001448966610 1066973930 /nfs/dbraw/zinc/97/39/30/1066973930.db2.gz UJMZFUBTPYPLCA-UHFFFAOYSA-N -1 1 451.317 4.568 20 10 JJCDMM COc1cc(N[C@H]2CCCN(Cc3cc(Cl)cc(Br)c3[O-])C2)cc(OC)c1 ZINC001461849285 1067946344 /nfs/dbraw/zinc/94/63/44/1067946344.db2.gz HXWZTFLDOLHIBB-HNNXBMFYSA-N -1 1 455.780 4.902 20 10 JJCDMM CC(=O)c1cc(Cl)cc(CN2CC[C@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C2)c1[O-] ZINC001460795227 1067724884 /nfs/dbraw/zinc/72/48/84/1067724884.db2.gz KVRAHCNOJGRYDD-JKSUJKDBSA-N -1 1 450.885 4.526 20 10 JJCDMM COc1cc(N[C@@H]2CCCN(Cc3cc(Cl)cc(Br)c3[O-])C2)cc(OC)c1 ZINC001461849286 1067946687 /nfs/dbraw/zinc/94/66/87/1067946687.db2.gz HXWZTFLDOLHIBB-OAHLLOKOSA-N -1 1 455.780 4.902 20 10 JJCDMM O=C(Nc1ccccc1)N1CCCCC[C@H]1C1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC001457618370 1066880908 /nfs/dbraw/zinc/88/09/08/1066880908.db2.gz XTWXOZOMSAIYNV-FQEVSTJZSA-N -1 1 455.530 4.566 20 10 JJCDMM CC(=O)c1cc(Cl)cc(CN2CC[C@@H](C(F)(F)F)[C@H](NC(=O)OC(C)(C)C)C2)c1[O-] ZINC001460795224 1067725034 /nfs/dbraw/zinc/72/50/34/1067725034.db2.gz KVRAHCNOJGRYDD-HZPDHXFCSA-N -1 1 450.885 4.526 20 10 JJCDMM CN(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2[O-])cc1 ZINC001463727741 1068505947 /nfs/dbraw/zinc/50/59/47/1068505947.db2.gz UOGCDBZKJUGYFD-UHFFFAOYSA-N -1 1 458.345 4.947 20 10 JJCDMM CCN(CC)c1ccc(CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1 ZINC001441717323 1066063836 /nfs/dbraw/zinc/06/38/36/1066063836.db2.gz VBTIDINRUGJYGL-UHFFFAOYSA-N -1 1 451.592 4.572 20 10 JJCDMM O=C(NCc1cccc(Br)c1[O-])c1cc2c([nH]1)c(Cl)ccc2Br ZINC001448962484 1066973520 /nfs/dbraw/zinc/97/35/20/1066973520.db2.gz ODOJERNFCKRKKW-UHFFFAOYSA-N -1 1 458.537 4.982 20 10 JJCDMM Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[C@H](c2ccccc2)[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC001453677528 1067321166 /nfs/dbraw/zinc/32/11/66/1067321166.db2.gz BXMLRLNPUAIUPC-RTBURBONSA-N -1 1 475.536 4.832 20 10 JJCDMM CCn1ncc2c1nc(-c1ccccc1)cc2C(=O)NCc1cccc(Br)c1[O-] ZINC001448964598 1066974177 /nfs/dbraw/zinc/97/41/77/1066974177.db2.gz PQMDIVFHVCIBEL-UHFFFAOYSA-N -1 1 451.324 4.516 20 10 JJCDMM CC(=O)c1cc(Cl)cc(CN2CC[C@@H](C(F)(F)F)[C@@H](NC(=O)OC(C)(C)C)C2)c1[O-] ZINC001460795220 1067724917 /nfs/dbraw/zinc/72/49/17/1067724917.db2.gz KVRAHCNOJGRYDD-CVEARBPZSA-N -1 1 450.885 4.526 20 10 JJCDMM CCCc1noc2nc(-c3ccco3)cc(C(=O)NCc3cccc(Br)c3[O-])c12 ZINC001448964597 1066974200 /nfs/dbraw/zinc/97/42/00/1066974200.db2.gz POQQHDBBVLPCJQ-UHFFFAOYSA-N -1 1 456.296 4.833 20 10 JJCDMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H](C)c3ccc(N(C)C)cc3)c2)c1 ZINC001447972672 1066886163 /nfs/dbraw/zinc/88/61/63/1066886163.db2.gz QEVGFNIGMXJMJP-IBGZPJMESA-N -1 1 451.592 4.661 20 10 JJCDMM C[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1ccc(N(C)C)cc1 ZINC001447968864 1066884950 /nfs/dbraw/zinc/88/49/50/1066884950.db2.gz JXTBHECPRVQKAH-INIZCTEOSA-N -1 1 457.983 4.698 20 10 JJCDMM O=C(NCc1cccc(Br)c1[O-])c1cc(Br)cc(C(F)(F)F)c1 ZINC001448958239 1066973018 /nfs/dbraw/zinc/97/30/18/1066973018.db2.gz IHDHLYYDXRUBIK-UHFFFAOYSA-N -1 1 453.052 4.866 20 10 JJCDMM Cc1nc(-c2ccc(C)c(NCc3cc(Br)cc(Br)c3[O-])c2)n[nH]1 ZINC001461352370 1067836406 /nfs/dbraw/zinc/83/64/06/1067836406.db2.gz JTUDZLUWCYFCHY-UHFFFAOYSA-N -1 1 452.150 4.931 20 10 JJCDMM CCNC(=O)Nc1ccc(C)c(NCc2cc(Br)cc(Br)c2[O-])c1 ZINC001461469214 1067865399 /nfs/dbraw/zinc/86/53/99/1067865399.db2.gz FZIDLVZIJKQUJN-UHFFFAOYSA-N -1 1 457.166 4.979 20 10 JJCDMM CCOC(=O)c1nc([C@@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)n[n-]1 ZINC001448634974 1066945924 /nfs/dbraw/zinc/94/59/24/1066945924.db2.gz UNJSUKBRLJMULU-OAQYLSRUSA-N -1 1 451.571 4.523 20 10 JJCDMM CCOC(=O)c1nnc([C@@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)[n-]1 ZINC001448634974 1066945929 /nfs/dbraw/zinc/94/59/29/1066945929.db2.gz UNJSUKBRLJMULU-OAQYLSRUSA-N -1 1 451.571 4.523 20 10 JJCDMM CCOC(=O)c1n[n-]c([C@@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)n1 ZINC001448634974 1066945938 /nfs/dbraw/zinc/94/59/38/1066945938.db2.gz UNJSUKBRLJMULU-OAQYLSRUSA-N -1 1 451.571 4.523 20 10 JJCDMM CC(=O)c1cc(Cl)cc(CN2CC[C@H](C(F)(F)F)[C@@H](NC(=O)OC(C)(C)C)C2)c1[O-] ZINC001460795221 1067725010 /nfs/dbraw/zinc/72/50/10/1067725010.db2.gz KVRAHCNOJGRYDD-HOTGVXAUSA-N -1 1 450.885 4.526 20 10 JJCDMM CC(C)(C)N1C(=O)C[C@H](C(=O)NCc2cccc(Cl)c2[O-])[C@H]1c1ccc(Cl)c(F)c1 ZINC001457035729 1066749517 /nfs/dbraw/zinc/74/95/17/1066749517.db2.gz JUMAEKDYRQYOKX-IFXJQAMLSA-N -1 1 453.341 4.843 20 10 JJCDMM CCCc1c(C(=O)NCc2cccc(Br)c2[O-])nnn1-c1cccc(C(C)C)c1 ZINC001448960870 1066973066 /nfs/dbraw/zinc/97/30/66/1066973066.db2.gz MPIDJDIMGBVGLM-UHFFFAOYSA-N -1 1 457.372 4.741 20 10 JJCDMM CC(C)(C)c1csc(CC2(O)CCN(Cc3cc(Br)cc(F)c3[O-])CC2)n1 ZINC001462513974 1068088874 /nfs/dbraw/zinc/08/88/74/1068088874.db2.gz UGGOTBHEBGNGFJ-UHFFFAOYSA-N -1 1 457.409 4.617 20 10 JJCDMM CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)c1cc(NC(=O)OCC(F)(F)F)ccc1[O-] ZINC001441917936 1066080862 /nfs/dbraw/zinc/08/08/62/1066080862.db2.gz TUDIJLPCLGKCHP-UHFFFAOYSA-N -1 1 453.461 4.620 20 10 JJCDMM Cc1cc2cc(NCc3cc(Br)cc(Br)c3[O-])ccc2n(C)c1=O ZINC001461528642 1067881943 /nfs/dbraw/zinc/88/19/43/1067881943.db2.gz BJKGHCAWSDEEKZ-UHFFFAOYSA-N -1 1 452.146 4.690 20 10 JJCDMM COc1c(F)cc(NCc2cc(Br)cc(Br)c2[O-])c(OC)c1F ZINC001462275592 1068042437 /nfs/dbraw/zinc/04/24/37/1068042437.db2.gz ZZHAVMDJDDXLRP-UHFFFAOYSA-N -1 1 453.077 4.825 20 10 JJCDMM O=C(CSc1ccccc1C(=O)NCc1cccc(Cl)c1[O-])N1CCc2ccccc21 ZINC001457039066 1066750505 /nfs/dbraw/zinc/75/05/05/1066750505.db2.gz UMKMKUAHJKWDMY-UHFFFAOYSA-N -1 1 452.963 4.657 20 10 JJCDMM O=C(Nc1ccccc1)N1CCCCC[C@@H]1C1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC001457618371 1066881222 /nfs/dbraw/zinc/88/12/22/1066881222.db2.gz XTWXOZOMSAIYNV-HXUWFJFHSA-N -1 1 455.530 4.566 20 10 JJCDMM CCCCN(Cc1ccccc1O)C(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC001448436048 1066927146 /nfs/dbraw/zinc/92/71/46/1066927146.db2.gz JLZCRAAKNHSJIU-UHFFFAOYSA-N -1 1 452.576 4.944 20 10 JJCDMM CCOC(=O)c1nc([C@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)n[n-]1 ZINC001448634965 1066945954 /nfs/dbraw/zinc/94/59/54/1066945954.db2.gz UNJSUKBRLJMULU-NRFANRHFSA-N -1 1 451.571 4.523 20 10 JJCDMM CCOC(=O)c1nnc([C@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)[n-]1 ZINC001448634965 1066945963 /nfs/dbraw/zinc/94/59/63/1066945963.db2.gz UNJSUKBRLJMULU-NRFANRHFSA-N -1 1 451.571 4.523 20 10 JJCDMM CCOC(=O)c1n[n-]c([C@H](CC(C)C)NC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)n1 ZINC001448634965 1066945972 /nfs/dbraw/zinc/94/59/72/1066945972.db2.gz UNJSUKBRLJMULU-NRFANRHFSA-N -1 1 451.571 4.523 20 10 JJCDMM Cc1nn(Cc2ccc(C)cc2)c(C)c1CCC(=O)NCc1cccc(Br)c1[O-] ZINC001448964618 1066974033 /nfs/dbraw/zinc/97/40/33/1066974033.db2.gz PUJRSOULJXEJKY-UHFFFAOYSA-N -1 1 456.384 4.574 20 10 JJCDMM