smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@]1(C)CCC[N@@H+](Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1 ZINC000072896130 1056506709 /nfs/dbraw/zinc/50/67/09/1056506709.db2.gz PUAFKQOKVRTLBT-FQEVSTJZSA-N -1 2 339.439 4.484 20 0 EIADLM C[C@H]1CC[N@@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)C[C@H]1C ZINC000253556520 1046059175 /nfs/dbraw/zinc/05/91/75/1046059175.db2.gz ICKFEMJZTWCHJX-NWDGAFQWSA-N -1 2 343.452 4.135 20 0 EIADLM Cc1[nH+]ccn1-c1ccc([C@H](C)[NH2+]Cc2cccc(O)c2Cl)cc1 ZINC000339295345 1018759783 /nfs/dbraw/zinc/75/97/83/1018759783.db2.gz NSQDPJIGYROPOD-ZDUSSCGKSA-N -1 2 341.842 4.391 20 0 EIADLM C[C@H]1C[N@H+](Cc2cccc(O)c2Br)[C@@H]1c1ccccc1 ZINC001180143357 1050886334 /nfs/dbraw/zinc/88/63/34/1050886334.db2.gz WDQPYBNKKDPDHQ-SJCJKPOMSA-N -1 2 332.241 4.348 20 0 EIADLM Oc1cc(Cl)c(C[N@@H+]2CC[C@@H](F)C(F)(F)CC2)c(Cl)c1 ZINC001142105979 1029669700 /nfs/dbraw/zinc/66/97/00/1029669700.db2.gz VMDKIKNFYKCHQB-GFCCVEGCSA-N -1 2 328.161 4.268 20 0 EIADLM Oc1ccc(C[N@@H+](Cc2ccco2)Cc2cc(O)cc(F)c2)cc1 ZINC000186211527 1030259870 /nfs/dbraw/zinc/25/98/70/1030259870.db2.gz BXTDJVKZGMLQGB-UHFFFAOYSA-N -1 2 327.355 4.032 20 0 EIADLM C[NH+](C)Cc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2O)c1 ZINC000537728733 1040778307 /nfs/dbraw/zinc/77/83/07/1040778307.db2.gz PYONRWROVKGZKK-UHFFFAOYSA-N -1 2 339.222 4.013 20 0 EIADLM C[C@H]1CCC[N@@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)[C@H]1C ZINC000253544559 1046059292 /nfs/dbraw/zinc/05/92/92/1046059292.db2.gz PFVQJOHOISCXRL-RYUDHWBXSA-N -1 2 343.452 4.277 20 0 EIADLM C[N@@H+](Cc1ccc(Br)o1)Cc1cccc(Cl)c1O ZINC000179681682 1049718680 /nfs/dbraw/zinc/71/86/80/1049718680.db2.gz OBBIVIABSQLIDN-UHFFFAOYSA-N -1 2 330.609 4.033 20 0 EIADLM CC[C@@H](c1ccncc1)[N@@H+](C)Cc1cccc(O)c1Br ZINC000459551300 1046771830 /nfs/dbraw/zinc/77/18/30/1046771830.db2.gz NEZLYHCZQNNQAX-AWEZNQCLSA-N -1 2 335.245 4.133 20 0 EIADLM Cc1[nH+]ccn1CCCC(=O)Nc1cc(Cl)c(O)c2ccccc12 ZINC001167439970 1022741717 /nfs/dbraw/zinc/74/17/17/1022741717.db2.gz NYPFGBPMJQRRKY-UHFFFAOYSA-N -1 2 343.814 4.123 20 0 EIADLM Cc1ccc(C)c(C[N@@H+](C)Cc2nc3c4ccccc4oc3c(=O)[nH]2)c1 ZINC000429312790 1044932271 /nfs/dbraw/zinc/93/22/71/1044932271.db2.gz TYMFXLMJFYTEAE-UHFFFAOYSA-N -1 2 347.418 4.330 20 0 EIADLM Oc1cc(F)c(C[NH+]2CCC3(C=Cc4ccccc43)CC2)c(F)c1 ZINC001144544693 1048713298 /nfs/dbraw/zinc/71/32/98/1048713298.db2.gz CTCREIHKHOWRTE-UHFFFAOYSA-N -1 2 327.374 4.231 20 0 EIADLM CC[N@@H+](Cc1ccccc1Cl)Cc1cc(=O)oc2cc(O)ccc12 ZINC000764187276 1053040983 /nfs/dbraw/zinc/04/09/83/1053040983.db2.gz MIVQWWANMJIOFP-UHFFFAOYSA-N -1 2 343.810 4.174 20 0 EIADLM Cc1[nH+]ccn1-c1ccc([C@@H](C)[NH2+]Cc2cccc(O)c2Cl)cc1 ZINC000339295344 1018761240 /nfs/dbraw/zinc/76/12/40/1018761240.db2.gz NSQDPJIGYROPOD-CYBMUJFWSA-N -1 2 341.842 4.391 20 0 EIADLM CCC[C@]1(C)CCC[N@@H+](Cc2nc3c4ccccc4oc3c(=O)[nH]2)C1 ZINC000072896129 1056506975 /nfs/dbraw/zinc/50/69/75/1056506975.db2.gz PUAFKQOKVRTLBT-HXUWFJFHSA-N -1 2 339.439 4.484 20 0 EIADLM O=c1[nH]c(C[NH+]2CCC(C3CCC3)CC2)nc2c3ccccc3oc21 ZINC000661374984 1024075189 /nfs/dbraw/zinc/07/51/89/1024075189.db2.gz RIMKFTSJQVAPKX-UHFFFAOYSA-N -1 2 337.423 4.094 20 0 EIADLM O=C([O-])C1(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CCCCCC1 ZINC000663039583 1024631741 /nfs/dbraw/zinc/63/17/41/1024631741.db2.gz KCMXWSVKGDBKKS-UHFFFAOYSA-N -1 2 346.210 4.063 20 0 EIADLM C[N@H+](Cc1nc2c3ccccc3oc2c(=O)[nH]1)[C@H]1CCc2ccccc21 ZINC000347181919 1028904624 /nfs/dbraw/zinc/90/46/24/1028904624.db2.gz VXJQOIPUKZDGOX-INIZCTEOSA-N -1 2 345.402 4.201 20 0 EIADLM COc1ccccc1[C@@H]([NH2+]Cc1cc(O)cc(F)c1)c1ccccc1 ZINC000185526028 1043194194 /nfs/dbraw/zinc/19/41/94/1043194194.db2.gz DNDCRFUYFSDCLI-NRFANRHFSA-N -1 2 337.394 4.419 20 0 EIADLM C[C@H]1C[N@H+](Cc2cccc(O)c2Br)[C@H]1c1ccccc1 ZINC001180143364 1050885447 /nfs/dbraw/zinc/88/54/47/1050885447.db2.gz WDQPYBNKKDPDHQ-YVEFUNNKSA-N -1 2 332.241 4.348 20 0 EIADLM C[C@@H]1C[N@H+](Cc2cccc(O)c2Br)[C@H]1c1ccccc1 ZINC001180143361 1050886813 /nfs/dbraw/zinc/88/68/13/1050886813.db2.gz WDQPYBNKKDPDHQ-SJKOYZFVSA-N -1 2 332.241 4.348 20 0 EIADLM [S-]c1cc(S)cc(NCCc2ccc(Br)cn2)c1 ZINC001168311134 1047820823 /nfs/dbraw/zinc/82/08/23/1047820823.db2.gz LBLQKSNQQKVZQN-UHFFFAOYSA-N -1 2 341.299 4.076 20 0 EIADLM CC(C)(C)c1ccncc1C[NH2+]Cc1cccc(O)c1Br ZINC000414500422 1036101163 /nfs/dbraw/zinc/10/11/63/1036101163.db2.gz QAVAWQJQLAQPEW-UHFFFAOYSA-N -1 2 349.272 4.137 20 0 EIADLM CC(C)(C)c1ccc(C(=O)Nc2ccc(Cn3cc[nH+]c3)cc2)c(O)c1 ZINC001192322761 1051689757 /nfs/dbraw/zinc/68/97/57/1051689757.db2.gz MTKOSBOFPUKLIR-UHFFFAOYSA-N -1 2 349.434 4.187 20 0 EIADLM Cc1[nH]c(=O)c(CNc2cc([S-])cc(S)c2)c2c1CCCC2 ZINC001169402545 1060800016 /nfs/dbraw/zinc/80/00/16/1060800016.db2.gz AESDEECQFGTXIE-UHFFFAOYSA-N -1 2 332.494 4.164 20 0 EIADLM CC[C@]1(C)CC[N@@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)C1 ZINC000344247177 1026174597 /nfs/dbraw/zinc/17/45/97/1026174597.db2.gz REYNSLVKULGUGC-GOSISDBHSA-N -1 2 343.452 4.279 20 0 EIADLM C[C@@H]1C[N@H+](Cc2cccc(O)c2Br)[C@@H]1c1ccccc1 ZINC001180143355 1050885901 /nfs/dbraw/zinc/88/59/01/1050885901.db2.gz WDQPYBNKKDPDHQ-PXAZEXFGSA-N -1 2 332.241 4.348 20 0 EIADLM Oc1cc(Cl)c(C[N@@H+]2CC[C@H](F)C(F)(F)CC2)c(Cl)c1 ZINC001142105980 1029669411 /nfs/dbraw/zinc/66/94/11/1029669411.db2.gz VMDKIKNFYKCHQB-LBPRGKRZSA-N -1 2 328.161 4.268 20 0 EIADLM CC[C@@H]([NH2+]Cc1nnc(-c2ccccc2O)o1)c1ccc(Cl)s1 ZINC000878410199 1055296634 /nfs/dbraw/zinc/29/66/34/1055296634.db2.gz SMNWIJKXIWGNHT-LLVKDONJSA-N -1 2 349.843 4.398 20 0 EIADLM O=c1[nH]c(C[N@@H+]2CCCc3ccccc3C2)nc2c3ccccc3oc21 ZINC000346180503 1028308361 /nfs/dbraw/zinc/30/83/61/1028308361.db2.gz CBHMGZOPJNYTAA-UHFFFAOYSA-N -1 2 345.402 4.030 20 0 EIADLM C[C@@H]1CC[N@@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)C[C@H]1C ZINC000253556523 1046059871 /nfs/dbraw/zinc/05/98/71/1046059871.db2.gz ICKFEMJZTWCHJX-VXGBXAGGSA-N -1 2 343.452 4.135 20 0 EIADLM O=C(OCc1ccccc1)C1(Nc2cc([S-])cc(S)c2)CCC1 ZINC001170940808 1049398011 /nfs/dbraw/zinc/39/80/11/1049398011.db2.gz IXVKTPXVAUVMML-UHFFFAOYSA-N -1 2 345.489 4.342 20 0 EIADLM CC[C@H]([NH2+]Cc1nnc(-c2ccccc2O)o1)c1ccc(Cl)s1 ZINC000878410200 1055297719 /nfs/dbraw/zinc/29/77/19/1055297719.db2.gz SMNWIJKXIWGNHT-NSHDSACASA-N -1 2 349.843 4.398 20 0 EIADLM Cc1cc(C)c(CSc2nc(=O)cc(O)n2C2CCCC2)c(C)c1 ZINC000520470181 1028157771 /nfs/dbraw/zinc/15/77/71/1028157771.db2.gz NMOHXGFWQWHAAR-UHFFFAOYSA-N -1 2 344.480 4.282 20 0 EIADLM Oc1cc(F)cc(CNc2ccc(-c3[nH+]cc4n3CCCC4)cc2)c1 ZINC000185589275 1043201468 /nfs/dbraw/zinc/20/14/68/1043201468.db2.gz JXURUTHUCLOVKM-UHFFFAOYSA-N -1 2 337.398 4.343 20 0 EIADLM O=C([O-])CC1(CC(=O)Nc2cc(Cl)c(O)c(Cl)c2)CCCC1 ZINC000317629729 1025790903 /nfs/dbraw/zinc/79/09/03/1025790903.db2.gz CGHYAMZTOJIBBU-UHFFFAOYSA-N -1 2 346.210 4.063 20 0 EIADLM COC(=O)c1nc2ccc(-c3cc(C(C)C)ccc3Cl)[nH]c-2n1 ZINC001204693353 1030329669 /nfs/dbraw/zinc/32/96/69/1030329669.db2.gz KKHGTDYSHSYZNU-UHFFFAOYSA-N -1 2 329.787 4.188 20 0 EIADLM O=[N+]([O-])c1ccccc1C[N@@H+](Cc1cccc(Cl)c1O)C1CC1 ZINC000179695492 1049723816 /nfs/dbraw/zinc/72/38/16/1049723816.db2.gz FDIOYNILWHDLHS-UHFFFAOYSA-N -1 2 332.787 4.118 20 0 EIADLM OC[C@@H](Nc1cc([S-])cc(S)c1)c1ccc(C(F)(F)F)cc1 ZINC001171150608 1048497670 /nfs/dbraw/zinc/49/76/70/1048497670.db2.gz HDEXEOQGBISLDT-CQSZACIVSA-N -1 2 345.411 4.428 20 0 EIADLM O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1occc1-c1ccccc1 ZINC000500921623 1034161096 /nfs/dbraw/zinc/16/10/96/1034161096.db2.gz GBBQUCFPWAUEOS-UHFFFAOYSA-N -1 2 348.337 4.123 20 0 EIADLM [S-]c1cc(S)cc(NCc2ccccc2OC2CCOCC2)c1 ZINC001171384771 1049584090 /nfs/dbraw/zinc/58/40/90/1049584090.db2.gz CCFQUEGCABCFLO-UHFFFAOYSA-N -1 2 347.505 4.434 20 0 EIADLM CC(C)c1ccc(C[N@@H+](C)Cc2nnc(-c3ccccc3O)o2)cc1 ZINC000877944369 1055159458 /nfs/dbraw/zinc/15/94/58/1055159458.db2.gz BHEDBFPVDKJWPS-UHFFFAOYSA-N -1 2 337.423 4.198 20 0 EIADLM O=c1nc(C[N@@H+]2CC3CCC2CC3)[nH]c2scc(-c3ccco3)c21 ZINC000378386325 1022788902 /nfs/dbraw/zinc/78/89/02/1022788902.db2.gz VAEKFGPRBJVKNK-UHFFFAOYSA-N -1 2 341.436 4.031 20 0 EIADLM COc1ccccc1[C@H]([NH2+]Cc1cc(O)cc(F)c1)c1ccccc1 ZINC000185526009 1043194044 /nfs/dbraw/zinc/19/40/44/1043194044.db2.gz DNDCRFUYFSDCLI-OAQYLSRUSA-N -1 2 337.394 4.419 20 0 EIADLM C[C@@H]1CCC[N@@H+](Cc2nc(=O)c3c(-c4ccco4)csc3[nH]2)[C@H]1C ZINC000253544558 1046057988 /nfs/dbraw/zinc/05/79/88/1046057988.db2.gz PFVQJOHOISCXRL-NEPJUHHUSA-N -1 2 343.452 4.277 20 0 EIADLM CC(C)c1ccc(-c2nc(-c3cccc(-n4cc[nH+]c4)c3)no2)c(O)c1 ZINC000436939917 1041567618 /nfs/dbraw/zinc/56/76/18/1041567618.db2.gz RZBQAJULQYNPLM-UHFFFAOYSA-N -1 2 346.390 4.418 20 0 EIADLM Oc1cc(F)cc(C[NH2+]Cc2cc(F)c(C(F)(F)F)cc2F)c1 ZINC000584741317 1023265432 /nfs/dbraw/zinc/26/54/32/1023265432.db2.gz AFMDEYMKCHXUIE-UHFFFAOYSA-N -1 2 335.247 4.118 20 0 EIADLM Oc1cccc(C[NH2+]C2(c3cccc(F)c3)CC2)c1Br ZINC000459439233 1046667968 /nfs/dbraw/zinc/66/79/68/1046667968.db2.gz FBRXAGDYEVLJAO-UHFFFAOYSA-N -1 2 336.204 4.073 20 0 EIADLM CC[C@H](c1ccncc1)[N@@H+](C)Cc1cccc(O)c1Br ZINC000459551301 1046773125 /nfs/dbraw/zinc/77/31/25/1046773125.db2.gz NEZLYHCZQNNQAX-CQSZACIVSA-N -1 2 335.245 4.133 20 0 EIADLM CC(C)c1cccc2c1CC[N@@H+](Cc1nnc(-c3ccccc3O)o1)C2 ZINC000878501157 1055325958 /nfs/dbraw/zinc/32/59/58/1055325958.db2.gz MIIHUBHOMOZVDJ-UHFFFAOYSA-N -1 2 349.434 4.124 20 0 EIADLM