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)N2CCC[C@H](C(=O)NCCCC(=O)[O-])C2)cc1 ZINC000026477848 519730546 /nfs/dbraw/zinc/73/05/46/519730546.db2.gz XVFIZACSUNXEFO-AWEZNQCLSA-N -1 0 411.480 1.027 10 0 HDAERM COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(CC(=O)[O-])C3=O)cc1 ZINC000032598051 525443048 /nfs/dbraw/zinc/44/30/48/525443048.db2.gz ZHHPFQCGMPEDMM-UGSOOPFHSA-N -1 0 420.468 1.513 10 0 HDAERM O=C([O-])c1nn(CC(=O)Nc2cc(Cl)ccc2-n2cncn2)c(=O)c2ccccc21 ZINC000012687248 568907896 /nfs/dbraw/zinc/90/78/96/568907896.db2.gz RIFXECAXNJOGPZ-UHFFFAOYSA-N -1 0 424.804 1.968 10 0 HDAERM CC(C)N1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2)CC1=O ZINC000058827959 571317833 /nfs/dbraw/zinc/31/78/33/571317833.db2.gz NRIUKBGUZFYGFG-MRXNPFEDSA-N -1 0 401.463 1.819 10 0 HDAERM COc1ccc(Cn2c(=O)c3cc(Cl)ccc3n(CC(=O)[O-])c2=O)cc1OC ZINC000073659035 524256293 /nfs/dbraw/zinc/25/62/93/524256293.db2.gz BSTBRXXHFBHYMJ-UHFFFAOYSA-N -1 0 404.806 1.967 10 0 HDAERM C[C@@H](C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)c(F)c1 ZINC000044136324 524303785 /nfs/dbraw/zinc/30/37/85/524303785.db2.gz PLPQBSOCUVSKTP-LPCIUUNFSA-N -1 0 420.389 1.032 10 0 in-vitro HDAERM CC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058827974 571317792 /nfs/dbraw/zinc/31/77/92/571317792.db2.gz KQEHZZXQKKIMFU-HOTGVXAUSA-N -1 0 401.463 1.819 10 0 HDAERM CC(C)N1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058827978 571317797 /nfs/dbraw/zinc/31/77/97/571317797.db2.gz KQEHZZXQKKIMFU-HZPDHXFCSA-N -1 0 401.463 1.819 10 0 HDAERM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004099733 557513473 /nfs/dbraw/zinc/51/34/73/557513473.db2.gz XIMIRDCKYSGHMO-QLFBSQMISA-N -1 0 409.483 1.453 10 0 HDAERM CSCC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)[O-] ZINC000026477408 525589484 /nfs/dbraw/zinc/58/94/84/525589484.db2.gz LAIIJXFKBTXIFK-DOMZBBRYSA-N -1 0 418.512 1.549 10 0 HDAERM CCc1c2c(nc3ccc(O)cc31)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2 ZINC000000967786 560180046 /nfs/dbraw/zinc/18/00/46/560180046.db2.gz IRKZFHZUIBLGKU-QFIPXVFZSA-N -1 0 410.426 1.868 10 0 in-vitro HDAERM CC(=O)N/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000048552239 569358790 /nfs/dbraw/zinc/35/87/90/569358790.db2.gz RRXHOMHNAHHZCT-BOPFTXTBSA-N -1 0 418.431 1.390 10 0 HDAERM O=C([O-])CN1c2ccccc2O[C@H]2C[C@@H](C1=O)N(S(=O)(=O)Cc1ccccc1)C2 ZINC000096111629 291200919 /nfs/dbraw/zinc/20/09/19/291200919.db2.gz PEXGRHUQRINEFC-RDJZCZTQSA-N -1 0 416.455 1.470 10 0 HDAERM O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1cc2cccc3c2c(c1)C(=O)NC3=O ZINC000041124631 526307585 /nfs/dbraw/zinc/30/75/85/526307585.db2.gz FPRLZCCSUIWOIK-KRWDZBQOSA-N -1 0 424.434 1.698 10 0 HDAERM CC(C)(C)OC(=O)N1CCC(CCN2CCCN3N=C(C(=O)[O-])C[C@@H]3C2=O)CC1 ZINC000261506992 568820739 /nfs/dbraw/zinc/82/07/39/568820739.db2.gz DGECYVFSYYOSID-MRXNPFEDSA-N -1 0 408.499 1.771 10 0 HDAERM COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-] ZINC000004936432 568941588 /nfs/dbraw/zinc/94/15/88/568941588.db2.gz PSBGCNNGMIIWDL-UHFFFAOYSA-N -1 0 418.471 1.928 10 0 HDAERM CC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058827982 571317832 /nfs/dbraw/zinc/31/78/32/571317832.db2.gz KQEHZZXQKKIMFU-CVEARBPZSA-N -1 0 401.463 1.819 10 0 HDAERM COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(C(=O)[O-])CC3)C2)cc1 ZINC000026477237 525029415 /nfs/dbraw/zinc/02/94/15/525029415.db2.gz JNWZLLRQDCWEPY-OAHLLOKOSA-N -1 0 410.492 1.419 10 0 HDAERM O=C([O-])c1cc2n(n1)CCCN(CC(=O)NCc1cccc(Br)c1)C2=O ZINC000228995668 526358435 /nfs/dbraw/zinc/35/84/35/526358435.db2.gz KQPJCSPSTOHFAI-UHFFFAOYSA-N -1 0 421.251 1.506 10 0 HDAERM O=C([O-])c1ccc(S(=O)(=O)CC(=O)NCc2ccccc2Br)nc1 ZINC000228993899 526381914 /nfs/dbraw/zinc/38/19/14/526381914.db2.gz AFLOMAVQJOLYTF-UHFFFAOYSA-N -1 0 413.249 1.632 10 0 HDAERM O=C([O-])CNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000026477975 527611382 /nfs/dbraw/zinc/61/13/82/527611382.db2.gz JGSBMLDBPAPGAK-UHFFFAOYSA-N -1 0 405.270 1.051 10 0 HDAERM O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21 ZINC000032917765 527607898 /nfs/dbraw/zinc/60/78/98/527607898.db2.gz WJNFKAIMXTVHGI-UHFFFAOYSA-N -1 0 410.835 1.629 10 0 HDAERM Cc1c2c(cc(=O)n1CCCN1CCCC1=O)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000137894055 569359436 /nfs/dbraw/zinc/35/94/36/569359436.db2.gz UUWXTEWXTCDMLZ-UHFFFAOYSA-O -1 0 424.506 1.665 10 0 HDAERM COc1ccccc1N1CCN(c2ccc(=O)n(Cc3ccc(C(=O)[O-])o3)n2)CC1 ZINC000020855753 571314864 /nfs/dbraw/zinc/31/48/64/571314864.db2.gz IKSRLMSGANVPSZ-UHFFFAOYSA-N -1 0 410.430 1.918 10 0 HDAERM COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H](C(=O)[O-])C3)C2)cc1 ZINC000034924548 525029720 /nfs/dbraw/zinc/02/97/20/525029720.db2.gz RNXNLDFDPJQBKZ-CABCVRRESA-N -1 0 410.492 1.419 10 0 HDAERM COCc1cc(OCC(=O)[O-])nc(N2CCN(c3ccc(C(C)=O)cc3)CC2)n1 ZINC000073710827 522936533 /nfs/dbraw/zinc/93/65/33/522936533.db2.gz BXBIAPFSLLSFDG-UHFFFAOYSA-N -1 0 400.435 1.616 10 0 HDAERM COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(CC(=O)[O-])C3=O)cc1 ZINC000032598054 525281449 /nfs/dbraw/zinc/28/14/49/525281449.db2.gz ZHHPFQCGMPEDMM-FZKQIMNGSA-N -1 0 420.468 1.513 10 0 HDAERM C[C@H](C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c2ccccc2)c(F)c1 ZINC000044136321 526187901 /nfs/dbraw/zinc/18/79/01/526187901.db2.gz PLPQBSOCUVSKTP-IYXYQCAZSA-N -1 0 420.389 1.032 10 0 in-vitro HDAERM CCCc1[n-]n(C)c(=O)c1C1=C(N2CCOCC2)C(=O)N(c2ccc(F)cc2)C1=O ZINC000006773296 569041933 /nfs/dbraw/zinc/04/19/33/569041933.db2.gz DKTPRNGDBMHXEA-UHFFFAOYSA-N -1 0 414.437 1.834 10 0 HDAERM CC(C)NC(=O)CN1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)[O-])c2)CC1 ZINC000035482708 571313753 /nfs/dbraw/zinc/31/37/53/571313753.db2.gz SHSPJZSFYTWNSA-UHFFFAOYSA-N -1 0 402.495 1.770 10 0 HDAERM O=C([O-])CCCC(=O)N1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@H]2C1 ZINC000004222678 291200869 /nfs/dbraw/zinc/20/08/69/291200869.db2.gz WRALSQOQQYRSOM-MRXNPFEDSA-N -1 0 411.414 1.807 10 0 HDAERM CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCC(=O)[O-])C2)cc1 ZINC000026477841 519730561 /nfs/dbraw/zinc/73/05/61/519730561.db2.gz XVFIZACSUNXEFO-CQSZACIVSA-N -1 0 411.480 1.027 10 0 HDAERM CSCC[C@@H](NS(=O)(=O)c1cc2cccc3c2c(c1)C(=O)N(C)C3=O)C(=O)[O-] ZINC000041124779 525556206 /nfs/dbraw/zinc/55/62/06/525556206.db2.gz PPXQFWWKKVPWKL-CQSZACIVSA-N -1 0 422.484 1.550 10 0 HDAERM O=C([O-])CCC(=O)OCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O ZINC000098088255 527573194 /nfs/dbraw/zinc/57/31/94/527573194.db2.gz MIDWRLKBRJDEQS-MRXNPFEDSA-N -1 0 413.467 1.906 10 0 HDAERM CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004099728 560892881 /nfs/dbraw/zinc/89/28/81/560892881.db2.gz XIMIRDCKYSGHMO-RBSFLKMASA-N -1 0 409.483 1.453 10 0 HDAERM C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O ZINC000009336696 571249251 /nfs/dbraw/zinc/24/92/51/571249251.db2.gz JOODWVYUOBTKAM-GFCCVEGCSA-N -1 0 406.398 1.859 10 0 HDAERM CC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2)CC1=O ZINC000058827967 571317787 /nfs/dbraw/zinc/31/77/87/571317787.db2.gz NRIUKBGUZFYGFG-INIZCTEOSA-N -1 0 401.463 1.819 10 0 HDAERM COc1cc2c(=O)n(Cc3cc(F)cc(F)c3)c(=O)n(CC(=O)[O-])c2cc1OC ZINC000073658751 522988893 /nfs/dbraw/zinc/98/88/93/522988893.db2.gz PJLINHFOYKHWJE-UHFFFAOYSA-N -1 0 406.341 1.592 10 0 HDAERM COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(CC(=O)[O-])C3=O)cc1 ZINC000032598048 525280887 /nfs/dbraw/zinc/28/08/87/525280887.db2.gz ZHHPFQCGMPEDMM-ACJLOTCBSA-N -1 0 420.468 1.513 10 0 HDAERM O=C(CCc1nnc(-c2ccc3c(c2)OCO3)[n-]c1=O)NCc1ccc2c(c1)OCO2 ZINC000034768045 568825830 /nfs/dbraw/zinc/82/58/30/568825830.db2.gz LXFVSYLIMGMPCL-UHFFFAOYSA-N -1 0 422.397 1.951 10 0 HDAERM CCc1ccc(-n2c(=O)c3[n-][nH]n(Cc4cc(=O)n5ccccc5n4)c=3c2=O)cc1 ZINC000101398123 571317802 /nfs/dbraw/zinc/31/78/02/571317802.db2.gz PRWUHNFDVZGDJH-OALUTQOASA-N -1 0 402.414 1.750 10 0 HDAERM CCc1c2c(cc(=O)n1N1CCN(C)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000020028732 523729606 /nfs/dbraw/zinc/72/96/06/523729606.db2.gz MFVGIWGHUHROFQ-UHFFFAOYSA-O -1 0 411.511 1.780 10 0 HDAERM CCc1ccc(-n2c(=O)c3[n-][nH]n(Cc4cc(=O)n5ccccc5n4)c=3c2=O)cc1 ZINC000006770784 569041897 /nfs/dbraw/zinc/04/18/97/569041897.db2.gz PRWUHNFDVZGDJH-RTBURBONSA-N -1 0 402.414 1.750 10 0 HDAERM O=C([O-])CNC(=O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240583 559056365 /nfs/dbraw/zinc/05/63/65/559056365.db2.gz OWRVQOHXGNIVKQ-LJQANCHMSA-N -1 0 410.426 1.837 10 0 HDAERM CC(C)(CC(=O)[O-])CC(=O)N[C@H]1C[C@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2C1 ZINC000008644028 291191685 /nfs/dbraw/zinc/19/16/85/291191685.db2.gz PAYHBPWPAIBGNL-FZMZJTMJSA-N -1 0 407.854 1.882 10 0 biogenic HDAERM COc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c(C)cc1-n1nc2ccccc2n1 ZINC000040545249 522895040 /nfs/dbraw/zinc/89/50/40/522895040.db2.gz SFIVGXSOFWKVHP-HNNXBMFYSA-N -1 0 416.459 1.975 10 0 HDAERM O=C([O-])CCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000026477326 527579825 /nfs/dbraw/zinc/57/98/25/527579825.db2.gz XMOZWMNOTHFIDQ-UHFFFAOYSA-N -1 0 400.472 1.988 10 0 HDAERM O=C([O-])CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000026477982 527589896 /nfs/dbraw/zinc/58/98/96/527589896.db2.gz ZNLBXPLIAGZOCS-UHFFFAOYSA-N -1 0 419.297 1.441 10 0 HDAERM O=C([O-])[C@H](Cn1ccc(=O)[nH]c1=O)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725241060 559068153 /nfs/dbraw/zinc/06/81/53/559068153.db2.gz UQWVYOFMHWDMPM-SFHVURJKSA-N -1 0 421.409 1.941 10 0 HDAERM C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O ZINC000009336697 571249292 /nfs/dbraw/zinc/24/92/92/571249292.db2.gz JOODWVYUOBTKAM-LBPRGKRZSA-N -1 0 406.398 1.859 10 0 HDAERM CCc1ccc(-n2c(=O)c3[n-][nH]n(Cc4cc(=O)n5ccccc5n4)c=3c2=O)cc1 ZINC000101398128 571317807 /nfs/dbraw/zinc/31/78/07/571317807.db2.gz PRWUHNFDVZGDJH-RBUKOAKNSA-N -1 0 402.414 1.750 10 0 HDAERM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)N(C)CC(=O)[O-] ZINC000032918102 524432166 /nfs/dbraw/zinc/43/21/66/524432166.db2.gz UGVVOCVXMMUPOY-GASCZTMLSA-N -1 0 408.476 1.375 10 0 HDAERM C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)C(=O)[O-] ZINC000026477951 524914202 /nfs/dbraw/zinc/91/42/02/524914202.db2.gz MTWQTEUKVUQQPU-JTQLQIEISA-N -1 0 419.297 1.439 10 0 HDAERM C[C@H](C(=O)[O-])N1C(=O)C[C@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C1=O ZINC000032597776 526182478 /nfs/dbraw/zinc/18/24/78/526182478.db2.gz NPXNRKZWKZJADU-XFGRJSRNSA-N -1 0 420.468 1.598 10 0 HDAERM Nc1nc(Cn2nc(C(=O)[O-])c3ccccc3c2=O)nc(Nc2ccc(F)cc2)n1 ZINC000010484491 571303752 /nfs/dbraw/zinc/30/37/52/571303752.db2.gz ZYCCNUODMOJKCT-UHFFFAOYSA-N -1 0 407.365 1.793 10 0 HDAERM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCC(=O)[O-])CC2)cc1 ZINC000026477720 519729889 /nfs/dbraw/zinc/72/98/89/519729889.db2.gz MKOVSSPJBBWQKW-UHFFFAOYSA-N -1 0 411.480 1.027 10 0 HDAERM COc1cc2c(=O)n(Cc3cccc(Cl)c3)c(=O)n(CC(=O)[O-])c2cc1OC ZINC000073658752 522987715 /nfs/dbraw/zinc/98/77/15/522987715.db2.gz KZBSOWQMDOQMLL-UHFFFAOYSA-N -1 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