smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2O)SC1=S ZINC000036622706 201958248 /nfs/dbraw/zinc/95/82/48/201958248.db2.gz AUCWDTPZIQMXBB-RUDMXATFSA-N 0 1 334.249 3.920 40 10 EHCBMN Cc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059135775 257851117 /nfs/dbraw/zinc/85/11/17/257851117.db2.gz WKBIPWIODOMWRM-JLHYYAGUSA-N 0 1 340.379 3.806 40 10 EHCBMN Cc1cc(C)c(S(=O)(=O)[O-])cc1N[NH+]=C1C=C(C)C(=O)C=C1N ZINC000064746682 563957078 /nfs/dbraw/zinc/95/70/78/563957078.db2.gz UUECJWRVDTUDCB-ISLYRVAYSA-N 0 1 335.385 3.562 40 10 in-vitro EHCBMN C[C@@H]1c2ccsc2CCN1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498356 563856294 /nfs/dbraw/zinc/85/62/94/563856294.db2.gz DBEPYPKHFHLPLH-CQSZACIVSA-N 0 1 346.471 3.843 40 10 EHCBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1[N+](=O)[O-] ZINC000100930845 204000600 /nfs/dbraw/zinc/00/06/00/204000600.db2.gz VVSTXMNVZVDBHH-PTNGSMBKSA-N 0 1 336.351 3.622 40 10 EHCBMN Cc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135784 564050438 /nfs/dbraw/zinc/05/04/38/564050438.db2.gz KIIAKDFGZYEUKX-JLHYYAGUSA-N 0 1 340.379 3.806 40 10 EHCBMN Cc1cccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c1 ZINC000059135973 564050453 /nfs/dbraw/zinc/05/04/53/564050453.db2.gz RCUMQLMAAUZTTF-JLHYYAGUSA-N 0 1 340.379 3.806 40 10 EHCBMN Cc1ccc(N2NC(=O)/C(=C\C=C\c3ccccc3Cl)C2=O)cc1 ZINC000000340385 206234391 /nfs/dbraw/zinc/23/43/91/206234391.db2.gz OOWXYMYKDDAYPP-ANSBUGDOSA-N 0 1 338.794 3.666 40 10 EHCBMN Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)C(C)=CC(C)(C)N2C(C)C ZINC000223508522 564040295 /nfs/dbraw/zinc/04/02/95/564040295.db2.gz FCWHKLSFPCGMJZ-CXUHLZMHSA-N 0 1 339.439 3.586 40 10 EHCBMN C[C@H]1c2ccsc2CCN1Cc1ccc(N2CCOCC2)c(F)c1 ZINC000019498355 563856202 /nfs/dbraw/zinc/85/62/02/563856202.db2.gz DBEPYPKHFHLPLH-AWEZNQCLSA-N 0 1 346.471 3.843 40 10 EHCBMN Cc1c(Cl)ccc(S(=O)(=O)Nc2ccc(O)cc2)c1Cl ZINC000041105577 563924359 /nfs/dbraw/zinc/92/43/59/563924359.db2.gz LFSAUAURLRXHCE-UHFFFAOYSA-N 0 1 332.208 3.808 40 10 EHCBMN O=C1c2ccccc2C(=O)c2c(O)cc3oc(-c4ccccc4)nc3c21 ZINC000004972725 210344588 /nfs/dbraw/zinc/34/45/88/210344588.db2.gz IJMRMGHLMBZZJL-UHFFFAOYSA-N 0 1 341.322 3.976 40 10 EHCBMN Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)[C@H](C)CC(C)(C)N2C(C)C ZINC000223599382 564040444 /nfs/dbraw/zinc/04/04/44/564040444.db2.gz HGRBXTFMCVRPTK-BPKVKKHESA-N 0 1 341.455 3.676 40 10 EHCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccccc1F ZINC000059135976 257851023 /nfs/dbraw/zinc/85/10/23/257851023.db2.gz FWMGLLGOMYEJOP-PKNBQFBNSA-N 0 1 344.342 3.636 40 10 EHCBMN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc(Cl)cn1 ZINC000408531354 563420339 /nfs/dbraw/zinc/42/03/39/563420339.db2.gz KJGPWILXSJSCDN-GDNBJRDFSA-N 0 1 326.787 3.762 40 10 EHCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CC=Cc1ccco1 ZINC000059135964 564050433 /nfs/dbraw/zinc/05/04/33/564050433.db2.gz NOBXQTRHUAHOBF-PPRDQHCASA-N 0 1 342.351 3.647 40 10 EHCBMN CN1CCN(Cc2c(O)ccc3c2OC(C)(C)C2=C3CCCC2)CC1 ZINC000019366410 212022762 /nfs/dbraw/zinc/02/27/62/212022762.db2.gz NZWHFNYKXPCURC-UHFFFAOYSA-N 0 1 342.483 3.638 40 10 EHCBMN Cc1c2ccccc2c(C=C2C(=O)NC(=O)NC2=O)c2ccccc12 ZINC000039557478 564129676 /nfs/dbraw/zinc/12/96/76/564129676.db2.gz IFNGJUICZTXUJN-UHFFFAOYSA-N 0 1 330.343 3.891 40 10 EHCBMN COC(=O)c1ccc(NC(C)=C2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000112114445 564018231 /nfs/dbraw/zinc/01/82/31/564018231.db2.gz SGSJZXCMJJGHQF-AQTBWJFISA-N 0 1 349.390 3.582 40 10 EHCBMN Cc1nc2cc(NC=C3C(C)=NN(c4cccc(C)c4)C3=O)ccc2[nH]1 ZINC000408530061 257898259 /nfs/dbraw/zinc/89/82/59/257898259.db2.gz INISZQCJEYVEQH-BOPFTXTBSA-N 0 1 345.406 3.898 40 10 EHCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(F)cc1 ZINC000059135787 564050446 /nfs/dbraw/zinc/05/04/46/564050446.db2.gz KAAJCNZBEKJWOA-FMIVXFBMSA-N 0 1 344.342 3.636 40 10 EHCBMN CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000408534416 563424764 /nfs/dbraw/zinc/42/47/64/563424764.db2.gz VNEKGBJGJJWZSA-BOPFTXTBSA-N 0 1 336.351 3.622 40 10 EHCBMN Cc1[nH]n(-c2cccc(C)c2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000408534416 563424768 /nfs/dbraw/zinc/42/47/68/563424768.db2.gz VNEKGBJGJJWZSA-BOPFTXTBSA-N 0 1 336.351 3.622 40 10 EHCBMN Cc1c(/C=C2/NC(=O)NC2=O)cc(-c2ccccc2)n1-c1ccccc1 ZINC000000110568 564065377 /nfs/dbraw/zinc/06/53/77/564065377.db2.gz PPIJWWBQXSRUGS-LDADJPATSA-N 0 1 343.386 3.633 40 10 EHCBMN Cc1ccsc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000056683458 132197804 /nfs/dbraw/zinc/19/78/04/132197804.db2.gz CPAZBAPFTSFXLJ-CSKARUKUSA-N 0 1 346.408 3.867 40 10 EHCBMN Cc1ccc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000000441034 564012618 /nfs/dbraw/zinc/01/26/18/564012618.db2.gz QQSPXEAXHMUTNX-NTEUORMPSA-N 0 1 326.377 3.568 40 10 EHCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cccc(F)c1 ZINC000059135979 257851119 /nfs/dbraw/zinc/85/11/19/257851119.db2.gz DXGHWFINKYGXOS-FMIVXFBMSA-N 0 1 344.342 3.636 40 10 EHCBMN O=C1/C(=C/c2ccccc2)SC(=S)N1CN1CCCCCC1 ZINC000059488427 564050829 /nfs/dbraw/zinc/05/08/29/564050829.db2.gz LKYGIQFZNVDMHK-QINSGFPZSA-N 0 1 332.494 3.721 40 10 EHCBMN COc1ccc2nc3cc(Cl)ccc3c(NN3CCOCC3)c2c1 ZINC000255187792 244046430 /nfs/dbraw/zinc/04/64/30/244046430.db2.gz GUKLNQGOXOGWJT-UHFFFAOYSA-N 0 1 343.814 3.709 40 10 EHCBMN Cc1cc2c(cc1/C=C1/NC(=O)NC1=O)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223599319 564040417 /nfs/dbraw/zinc/04/04/17/564040417.db2.gz HGRBXTFMCVRPTK-WFSQQTBHSA-N 0 1 341.455 3.676 40 10 EHCBMN Cc1cc(C(F)(F)F)c2c(NCc3ccc(N(C)C)cc3)n[nH]c2n1 ZINC000012221475 211324381 /nfs/dbraw/zinc/32/43/81/211324381.db2.gz IHZRYJMYVQLBLD-UHFFFAOYSA-N 0 1 349.360 3.963 40 10 EHCBMN COc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000005014548 210361635 /nfs/dbraw/zinc/36/16/35/210361635.db2.gz TZFOUZAMYBKJIS-UHFFFAOYSA-N 0 1 346.433 3.620 40 10 EHCBMN Cc1cc(S(=O)(=O)Nc2ccc(O)cc2)c(Cl)cc1Cl ZINC000041105579 563924353 /nfs/dbraw/zinc/92/43/53/563924353.db2.gz PZQLCEPRFSAGRF-UHFFFAOYSA-N 0 1 332.208 3.808 40 10 EHCBMN Cc1ccc(-c2nnc([C@H]3CC[N@@H+](Cc4ccccc4O)C3)o2)cc1 ZINC000049169950 564032651 /nfs/dbraw/zinc/03/26/51/564032651.db2.gz CRPPNSPMBPZWFD-KRWDZBQOSA-N 0 1 335.407 3.740 40 10 biogenic,in-vitro EHCBMN Cc1cc(O)ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000078005182 564176871 /nfs/dbraw/zinc/17/68/71/564176871.db2.gz YLGCYBYXLMVZDS-UHFFFAOYSA-N 0 1 332.208 3.808 40 10 EHCBMN