smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C(=O)/C(=C\NC(=O)Nc2ccc(C)cc2)C(=O)[N-]C1=S ZINC000102892689 206231512 /nfs/dbraw/zinc/23/15/12/206231512.db2.gz ABFCRVSAAIGKJQ-XFXZXTDPSA-N -1 1 362.411 0.890 50 10 FCCAMM COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000005577828 204216165 /nfs/dbraw/zinc/21/61/65/204216165.db2.gz OCURWWIGMPNJLH-UHFFFAOYSA-N -1 1 365.367 0.317 50 10 FCCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000008764658 204345029 /nfs/dbraw/zinc/34/50/29/204345029.db2.gz RSIHHODLQFZVEB-SECBINFHSA-N -1 1 367.379 0.358 50 10 biogenic FCCAMM O=C([O-])CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2ccc(F)cc2)n1 ZINC000003272978 204086582 /nfs/dbraw/zinc/08/65/82/204086582.db2.gz UCMQLOZVPAVWRN-UHFFFAOYSA-N -1 1 372.312 0.913 50 10 FCCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N1CCC(C(N)=O)CC1 ZINC000002122355 206153090 /nfs/dbraw/zinc/15/30/90/206153090.db2.gz ZUHWQASDLOURDW-UHFFFAOYSA-N -1 1 360.366 0.779 50 10 biogenic FCCAMM CCOC(=O)C(=C([O-])c1ccn(C)n1)C1(O)C(=O)c2ccccc2C1=O ZINC000020606715 487610615 /nfs/dbraw/zinc/61/06/15/487610615.db2.gz KYHWXHBCUAKQRL-CYBMUJFWSA-N -1 1 356.334 0.592 50 10 FCCAMM CN1C(=O)NC(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O ZINC000020573175 487611370 /nfs/dbraw/zinc/61/13/70/487611370.db2.gz JFBYVRPAWHIGTO-YKWSONSWSA-N -1 1 356.338 0.345 50 10 FCCAMM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)NC1=O ZINC000101042370 488494511 /nfs/dbraw/zinc/49/45/11/488494511.db2.gz HPJIZBKFIUHHME-CYBMUJFWSA-N -1 1 372.406 0.256 50 10 FCCAMM COCCN1C(=O)C(=CNc2ccsc2C(=O)OC)C(=O)[N-]C1=S ZINC000105404278 673712783 /nfs/dbraw/zinc/71/27/83/673712783.db2.gz ZMUYHTWBGRUAHV-BQYQJAHWSA-N -1 1 369.424 0.720 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000002930725 204068496 /nfs/dbraw/zinc/06/84/96/204068496.db2.gz MZRJXYQKXVDFLP-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000002930725 204068501 /nfs/dbraw/zinc/06/85/01/204068501.db2.gz MZRJXYQKXVDFLP-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000002930725 204068504 /nfs/dbraw/zinc/06/85/04/204068504.db2.gz MZRJXYQKXVDFLP-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccccc1/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000002939754 204068558 /nfs/dbraw/zinc/06/85/58/204068558.db2.gz WKOLCONPTAKZDY-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccccc1/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000002939754 204068562 /nfs/dbraw/zinc/06/85/62/204068562.db2.gz WKOLCONPTAKZDY-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM Cc1no[n+]([O-])c1COc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000002939754 204068566 /nfs/dbraw/zinc/06/85/66/204068566.db2.gz WKOLCONPTAKZDY-UHFFFAOYSA-N -1 1 360.351 0.950 50 10 FCCAMM COC(=O)c1c(C)c(C(C)=O)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476914 205071637 /nfs/dbraw/zinc/07/16/37/205071637.db2.gz OLYHDVRXJRUWSS-UHFFFAOYSA-N -1 1 367.408 0.872 50 10 FCCAMM CN1CCN(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)CC1 ZINC000020325038 487609489 /nfs/dbraw/zinc/60/94/89/487609489.db2.gz VUYDUYXYBXOXPP-JLHYYAGUSA-N -1 1 363.805 0.763 50 10 FCCAMM O=C([O-])COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000002303519 204032908 /nfs/dbraw/zinc/03/29/08/204032908.db2.gz WZGHXEZBJANHMZ-UHFFFAOYSA-N -1 1 369.127 0.662 50 10 FCCAMM O=C1NC(=O)C(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)N1 ZINC000003205800 204082631 /nfs/dbraw/zinc/08/26/31/204082631.db2.gz OSJYIXXNFQYEHV-UHFFFAOYSA-N -1 1 356.088 0.812 50 10 FCCAMM CC(C)N1C(=O)NC(=O)C(=CN[C@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000020572462 487611477 /nfs/dbraw/zinc/61/14/77/487611477.db2.gz XRKUGQLOJKMHRW-LLBKUYECSA-N -1 1 361.354 0.348 50 10 FCCAMM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)NC1=O ZINC000101042371 488494515 /nfs/dbraw/zinc/49/45/15/488494515.db2.gz HPJIZBKFIUHHME-ZDUSSCGKSA-N -1 1 372.406 0.256 50 10 FCCAMM COCCN1C(=O)/C(=C/NC(=O)Nc2ccc(C)cc2)C(=O)[N-]C1=S ZINC000013149315 663966101 /nfs/dbraw/zinc/96/61/01/663966101.db2.gz ABFCRVSAAIGKJQ-FMIVXFBMSA-N -1 1 362.411 0.890 50 10 FCCAMM COCCN1C(=O)C(=CNC[C@@H]2CC2(Cl)Cl)C(=O)[N-]C1=S ZINC000105337964 488508870 /nfs/dbraw/zinc/50/88/70/488508870.db2.gz OCXHYUXCTQMZLR-DGUDBNDOSA-N -1 1 352.243 0.543 50 10 FCCAMM Cc1c2ccc([O-])c(O)c2oc(=O)c1CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000008764659 207247668 /nfs/dbraw/zinc/24/76/68/207247668.db2.gz RSIHHODLQFZVEB-VIFPVBQESA-N -1 1 367.379 0.358 50 10 biogenic FCCAMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNCCN1CCOCC1 ZINC000019994893 487608082 /nfs/dbraw/zinc/60/80/82/487608082.db2.gz PLZKKYMZPVPGOK-WYMLVPIESA-N -1 1 366.487 0.368 50 10 FCCAMM O=C1[N-]C(=S)S/C1=C\c1c(=O)n2ccccc2nc1NCCCO ZINC000004193216 207006584 /nfs/dbraw/zinc/00/65/84/207006584.db2.gz FTZINFSJGJVNTL-NTMALXAHSA-N -1 1 362.436 0.978 50 10 FCCAMM O=C1[N-]C(=O)/C(=C/c2cc3c(cc2Br)OCCO3)C(=O)N1 ZINC000012420732 487553511 /nfs/dbraw/zinc/55/35/11/487553511.db2.gz CMULHHJKOAMMLE-UHFFFAOYSA-N -1 1 353.128 0.970 50 10 FCCAMM O=C1[N-]C(=O)/C(=C\c2cc3c(cc2Br)OCCO3)C(=O)N1 ZINC000012420732 487553512 /nfs/dbraw/zinc/55/35/12/487553512.db2.gz CMULHHJKOAMMLE-UHFFFAOYSA-N -1 1 353.128 0.970 50 10 FCCAMM COc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCN(C)CC3)C2=O)cc1 ZINC000020291704 487609720 /nfs/dbraw/zinc/60/97/20/487609720.db2.gz PSOFVMWZZKJJDM-SDNWHVSQSA-N -1 1 359.386 0.118 50 10 FCCAMM O=C1NC(=O)C(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1 ZINC000004380724 207016253 /nfs/dbraw/zinc/01/62/53/207016253.db2.gz UIQBKFLYTAMCRF-UHFFFAOYSA-N -1 1 356.088 0.812 50 10 FCCAMM COCCN1C(=O)C(=CNc2cc(OC)cc(OC)c2)C(=O)[N-]C1=S ZINC000009468820 487527187 /nfs/dbraw/zinc/52/71/87/487527187.db2.gz DJVDCFBECRKUOG-LCYFTJDESA-N -1 1 365.411 0.889 50 10 FCCAMM CN1CCN(NC=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)CC1 ZINC000018039603 487600549 /nfs/dbraw/zinc/60/05/49/487600549.db2.gz FBGWWXLQDDYFFA-ZHACJKMWSA-N -1 1 363.805 0.763 50 10 FCCAMM CN1CCN(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000020267164 487609229 /nfs/dbraw/zinc/60/92/29/487609229.db2.gz GVDJHDFGUOFDGN-JLHYYAGUSA-N -1 1 363.805 0.763 50 10 FCCAMM O=C([O-])C[C@@H](CNC=C1C(=O)NC(=O)NC1=O)c1ccc(Cl)cc1 ZINC000020592329 487610948 /nfs/dbraw/zinc/61/09/48/487610948.db2.gz CNFQIAJJBZMIIY-VIFPVBQESA-N -1 1 351.746 0.738 50 10 FCCAMM O=C1[N-]C(=O)/C(=C/c2ccc3c(c2Br)OCCO3)C(=O)N1 ZINC000242155965 488459801 /nfs/dbraw/zinc/45/98/01/488459801.db2.gz WUTJCGWESFBCRN-UHFFFAOYSA-N -1 1 353.128 0.970 50 10 FCCAMM O=C1[N-]C(=O)/C(=C\c2ccc3c(c2Br)OCCO3)C(=O)N1 ZINC000242155965 488459804 /nfs/dbraw/zinc/45/98/04/488459804.db2.gz WUTJCGWESFBCRN-UHFFFAOYSA-N -1 1 353.128 0.970 50 10 FCCAMM CCCCCCN1C(=O)[N-]C(=O)C(=CNCCCN2CCOCC2)C1=O ZINC000020291698 520076278 /nfs/dbraw/zinc/07/62/78/520076278.db2.gz AUGWTLMQFPOXGE-PFONDFGASA-N -1 1 366.462 0.841 50 10 FCCAMM COC(=O)c1[nH]c2cc(OC)ccc2c1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000013630036 220080774 /nfs/dbraw/zinc/08/07/74/220080774.db2.gz JFBVWFBDLYRMDP-UHFFFAOYSA-N -1 1 374.378 0.790 50 10 FCCAMM Cc1cc(NCCNC=C2C(=O)[N-]C(=S)NC2=O)nc2ccccc12 ZINC000098170477 209206142 /nfs/dbraw/zinc/20/61/42/209206142.db2.gz PCSFJICFWKLMOT-UHFFFAOYSA-N -1 1 355.423 0.960 50 10 FCCAMM O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1 ZINC000004953822 487483859 /nfs/dbraw/zinc/48/38/59/487483859.db2.gz QKANOIQXAUEIFT-UHFFFAOYSA-N -1 1 356.088 0.812 50 10 FCCAMM CCOC(=O)c1[n-]cnc1N=Nc1nc(N)c(C(=O)N2CCOCC2)[nH]1 ZINC000008695031 487520724 /nfs/dbraw/zinc/52/07/24/487520724.db2.gz NGSMLSNFLRUMJT-QZQOTICOSA-N -1 1 362.350 0.780 50 10 FCCAMM CCOC(=O)c1nc[n-]c1N=Nc1nc(N)c(C(=O)N2CCOCC2)[nH]1 ZINC000008695031 487520730 /nfs/dbraw/zinc/52/07/30/487520730.db2.gz NGSMLSNFLRUMJT-QZQOTICOSA-N -1 1 362.350 0.780 50 10 FCCAMM O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNN1CCOCC1 ZINC000009361250 487525873 /nfs/dbraw/zinc/52/58/73/487525873.db2.gz PXSZZEJXNPLINM-WYMLVPIESA-N -1 1 364.471 0.841 50 10 FCCAMM COC(=O)c1ccc2[nH]c(=NC=C3C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476898 487814620 /nfs/dbraw/zinc/81/46/20/487814620.db2.gz ULNJCLJQMZQKOW-UHFFFAOYSA-N -1 1 362.392 0.910 50 10 FCCAMM COC(=O)c1ccc2[nH]c(=N/C=C3/C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476898 487814623 /nfs/dbraw/zinc/81/46/23/487814623.db2.gz ULNJCLJQMZQKOW-UHFFFAOYSA-N -1 1 362.392 0.910 50 10 FCCAMM COC(=O)c1ccc2[nH]c(=N/C=C3\C(=O)[N-]C(=S)NC3=O)sc2c1 ZINC000040476898 487814628 /nfs/dbraw/zinc/81/46/28/487814628.db2.gz ULNJCLJQMZQKOW-UHFFFAOYSA-N -1 1 362.392 0.910 50 10 FCCAMM COCCN1C(=O)C(=CNC[C@H]2CC2(Cl)Cl)C(=O)[N-]C1=S ZINC000105337970 488508552 /nfs/dbraw/zinc/50/85/52/488508552.db2.gz OCXHYUXCTQMZLR-UQBZRGDZSA-N -1 1 352.243 0.543 50 10 FCCAMM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=CNCCCN1CCOCC1 ZINC000019831070 527048384 /nfs/dbraw/zinc/04/83/84/527048384.db2.gz YBAJDEKMKDMERI-SDNWHVSQSA-N -1 1 362.386 0.054 50 10 FCCAMM CCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)C(=O)[N-]C1=S ZINC000001128371 219375965 /nfs/dbraw/zinc/37/59/65/219375965.db2.gz POWDFKWLJUEDCW-KPKJPENVSA-N -1 1 356.407 0.773 50 10 FCCAMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNN3CCN(C)CC3)C2=O)cc1C ZINC000020289231 487610078 /nfs/dbraw/zinc/61/00/78/487610078.db2.gz WSZMSYOIVSTOTE-PTNGSMBKSA-N -1 1 357.414 0.727 50 10 FCCAMM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000059419076 212016862 /nfs/dbraw/zinc/01/68/62/212016862.db2.gz YCAKDQKZYOMXJM-UHFFFAOYSA-N -1 1 364.379 0.551 50 10 FCCAMM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2CCN(C)CC2)C1=O ZINC000020290938 487609679 /nfs/dbraw/zinc/60/96/79/487609679.db2.gz LVPJEWOPWUCQFW-OUKQBFOZSA-N -1 1 373.413 0.508 50 10 FCCAMM COc1ccc(N2CCN(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)[O-])CC2)cc1 ZINC000426490234 489570878 /nfs/dbraw/zinc/57/08/78/489570878.db2.gz MNYIVYAJQHQTLP-INIZCTEOSA-N -1 1 373.413 0.946 50 10 FCCAMM COCCCNC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[n-]n21 ZINC000021537467 211317258 /nfs/dbraw/zinc/31/72/58/211317258.db2.gz RRAOBSCJMJLMKZ-UHFFFAOYSA-N -1 1 363.399 0.922 50 10 FCCAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765926 222283758 /nfs/dbraw/zinc/28/37/58/222283758.db2.gz GNMPOBVQCFTYMP-AWEZNQCLSA-N -1 1 371.397 0.543 50 10 FCCAMM CCOC(=O)C(=C([O-])c1ccn(C)n1)C1(O)C(=O)c2ccccc2C1=O ZINC000020606716 211289171 /nfs/dbraw/zinc/28/91/71/211289171.db2.gz KYHWXHBCUAKQRL-ZDUSSCGKSA-N -1 1 356.334 0.592 50 10 FCCAMM CCCCCCN1C(=O)[N-]C(=O)C(=CNCCCN2CCOCC2)C1=O ZINC000101058448 222260989 /nfs/dbraw/zinc/26/09/89/222260989.db2.gz AUGWTLMQFPOXGE-CCEZHUSRSA-N -1 1 366.462 0.841 50 10 FCCAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765931 222284231 /nfs/dbraw/zinc/28/42/31/222284231.db2.gz GNMPOBVQCFTYMP-CQSZACIVSA-N -1 1 371.397 0.543 50 10 FCCAMM COCCN1C(=O)C(=CNc2cc(OC)cc(OC)c2)C(=O)[N-]C1=S ZINC000105490554 673715437 /nfs/dbraw/zinc/71/54/37/673715437.db2.gz DJVDCFBECRKUOG-UKTHLTGXSA-N -1 1 365.411 0.889 50 10 FCCAMM CC(C)N1C(=O)NC(=O)C(=CN[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O ZINC000020572461 220334077 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