smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C(=Cc2cc(Br)ccc2O)C(=O)N1 ZINC000003210686 395682381 /nfs/dbraw/zinc/68/23/81/395682381.db2.gz BVGKJEWTDAMYSN-UHFFFAOYSA-N 0 1 311.091 0.904 40 10 DCCBMN COc1cc(N2CCOCC2)ccc1/C=C1/NC(=O)NC1=O ZINC000409236553 532958003 /nfs/dbraw/zinc/95/80/03/532958003.db2.gz SUCATOUZMJOJHH-XYOKQWHBSA-N 0 1 303.318 0.712 40 10 DCCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc2sc(=O)oc21 ZINC000005720196 181276049 /nfs/dbraw/zinc/27/60/49/181276049.db2.gz ZWJHPSINXORPTB-UHFFFAOYSA-N 0 1 320.282 0.613 40 10 DCCBMN CCOCCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000019831071 182153862 /nfs/dbraw/zinc/15/38/62/182153862.db2.gz OVWOWXLNJOQNNI-DHZHZOJOSA-N 0 1 307.306 0.368 40 10 DCCBMN COc1ccc(N2CCN[C@@H](C(=O)N3CCC(O)CC3)C2)cc1 ZINC000257272984 203001643 /nfs/dbraw/zinc/00/16/43/203001643.db2.gz NETIVNMRPVHKNH-MRXNPFEDSA-N 0 1 319.405 0.457 40 10 DCCBMN CC[C@@H](C)N1C(=O)C(=CN[C@@H]2CCCC[C@@H]2[NH3+])C(=O)[N-]C1=S ZINC000020292946 280103805 /nfs/dbraw/zinc/10/38/05/280103805.db2.gz GBHDLDQHKWFARI-PWFXBWPFSA-N 0 1 324.450 0.772 40 10 DCCBMN COc1ccc(NC(=O)N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000408529322 534101786 /nfs/dbraw/zinc/10/17/86/534101786.db2.gz HLWODVZVXRZVIW-JXMROGBWSA-N 0 1 318.289 0.409 40 10 DCCBMN COCCCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000006380114 181335903 /nfs/dbraw/zinc/33/59/03/181335903.db2.gz SDEBTFWZXVGHLV-DHZHZOJOSA-N 0 1 307.306 0.368 40 10 DCCBMN CC1CCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000102227573 415595705 /nfs/dbraw/zinc/59/57/05/415595705.db2.gz DGIMUZCEBVCVEW-MSUUIHNZSA-N 0 1 305.342 0.691 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000019831068 182154009 /nfs/dbraw/zinc/15/40/09/182154009.db2.gz PINIIOWFDFFERQ-UVIKPUKZSA-N 0 1 319.317 0.511 40 10 DCCBMN C[C@@H]1CCCCN1N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000102850641 415601108 /nfs/dbraw/zinc/60/11/08/415601108.db2.gz HIGWGWZKJVLWIX-ZCQWTPPMSA-N 0 1 305.342 0.833 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000019831069 182153903 /nfs/dbraw/zinc/15/39/03/182153903.db2.gz PINIIOWFDFFERQ-BKLZJWBFSA-N 0 1 319.317 0.511 40 10 DCCBMN Cc1cccc(C)c1NC(=S)NC=C1C(=O)NC(=O)NC1=O ZINC000006491144 415134102 /nfs/dbraw/zinc/13/41/02/415134102.db2.gz TYJXCWYERDULPG-UHFFFAOYSA-N 0 1 318.358 0.840 40 10 DCCBMN Cc1cc(C)c2[nH]c(=O)c(C=C3C(=O)NC(=O)NC3=O)cc2c1 ZINC000041074135 183163361 /nfs/dbraw/zinc/16/33/61/183163361.db2.gz AGYPKENRIQAPDC-UHFFFAOYSA-N 0 1 311.297 0.894 40 10 DCCBMN O=C1NC(=O)C(=CNc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N1 ZINC000003025836 284858967 /nfs/dbraw/zinc/85/89/67/284858967.db2.gz NQBBFXZNKKSEEL-UHFFFAOYSA-N 0 1 321.205 0.165 40 10 DCCBMN CCCCCCN1C(=O)NC(=O)/C(=C\NN2CCOCC2)C1=O ZINC000018039601 1171402525 /nfs/dbraw/zinc/40/25/25/1171402525.db2.gz VMTIWXOYBGFSRC-VAWYXSNFSA-N 0 1 324.381 0.366 40 10 DCCBMN CN(C)c1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=O)NC1=O ZINC000409003375 529786007 /nfs/dbraw/zinc/78/60/07/529786007.db2.gz ZRRDEAJWVHSFEV-UHFFFAOYSA-N 0 1 304.262 0.410 40 10 DCCBMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(C)C2=O)cc1 ZINC000137051549 395949297 /nfs/dbraw/zinc/94/92/97/395949297.db2.gz RVNLLXOCGDDLAJ-DHZHZOJOSA-N 0 1 317.301 0.867 40 10 DCCBMN CCOCCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000100472697 395763205 /nfs/dbraw/zinc/76/32/05/395763205.db2.gz OVWOWXLNJOQNNI-FLIBITNWSA-N 0 1 307.306 0.368 40 10 DCCBMN COc1ccccc1NC(=S)NC=C1C(=O)NC(=O)NC1=O ZINC000006424811 181340140 /nfs/dbraw/zinc/34/01/40/181340140.db2.gz LNUJFKCRGVYZRW-UHFFFAOYSA-N 0 1 320.330 0.232 40 10 DCCBMN CC[C@@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)[N-]C1=S ZINC000103105782 1176023215 /nfs/dbraw/zinc/02/32/15/1176023215.db2.gz GXPKQCJLMYDTLU-QLWWJYNRSA-N 0 1 312.439 0.865 40 10 DCCBMN Cc1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)c(C)c1 ZINC000006486853 181345222 /nfs/dbraw/zinc/34/52/22/181345222.db2.gz JWVPAKRWJKZEMU-UHFFFAOYSA-N 0 1 318.358 0.840 40 10 DCCBMN O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000103096799 1176023927 /nfs/dbraw/zinc/02/39/27/1176023927.db2.gz RWHYOBLQGUHWLV-BENRWUELSA-N 0 1 322.434 0.763 40 10 DCCBMN COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O ZINC000100180184 395762819 /nfs/dbraw/zinc/76/28/19/395762819.db2.gz AGHDDYJNUGRNGZ-WEVVVXLNSA-N 0 1 300.278 0.720 40 10 biogenic,in-vitro DCCBMN Cc1ccc(N2C(=O)C(=CNNCCO)C(=O)NC2=S)cc1 ZINC000038160738 1171452492 /nfs/dbraw/zinc/45/24/92/1171452492.db2.gz FPHAKRIGLRRHDR-FLIBITNWSA-N 0 1 320.374 0.553 40 10 DCCBMN CCOC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000104296718 395778470 /nfs/dbraw/zinc/77/84/70/395778470.db2.gz OPFIYHKEUYUKOO-BFWGRDPESA-N 0 1 313.335 0.938 40 10 DCCBMN Cc1ccc(NC(=O)C=C2SC(NC(=N)N)=NC2=O)cc1 ZINC000020799735 415153147 /nfs/dbraw/zinc/15/31/47/415153147.db2.gz GBWRLXBUTJWGGZ-RMKNXTFCSA-N 0 1 303.347 0.930 40 10 DCCBMN CN1[C@@H]2CN(Cc3ccccc3O)C[C@@H]2OCCS1(=O)=O ZINC001534640225 1011602091 /nfs/dbraw/zinc/60/20/91/1011602091.db2.gz VYBSRAJQZUBMIG-OCCSQVGLSA-N 0 1 312.391 0.237 40 10 DCCBMN COCCCNC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000100472701 395763174 /nfs/dbraw/zinc/76/31/74/395763174.db2.gz SDEBTFWZXVGHLV-FLIBITNWSA-N 0 1 307.306 0.368 40 10 DCCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(C)=O ZINC000408755509 528257030 /nfs/dbraw/zinc/25/70/30/528257030.db2.gz OBWFJPUABUZKIP-UHFFFAOYSA-N 0 1 318.285 0.760 40 10 DCCBMN CCOc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)OCO2 ZINC000409103227 528337836 /nfs/dbraw/zinc/33/78/36/528337836.db2.gz XMQGMPPTUCJEFB-UHFFFAOYSA-N 0 1 304.258 0.563 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000100986670 395763958 /nfs/dbraw/zinc/76/39/58/395763958.db2.gz PINIIOWFDFFERQ-ZDIKFAODSA-N 0 1 319.317 0.511 40 10 DCCBMN COC(=O)C[C@@H](C([O-])=C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000008616009 545641761 /nfs/dbraw/zinc/64/17/61/545641761.db2.gz SYFCFVSMESNMHD-JTQLQIEISA-N 0 1 301.258 0.084 40 10 DCCBMN CCOC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000102980200 415606240 /nfs/dbraw/zinc/60/62/40/415606240.db2.gz OPFIYHKEUYUKOO-ICFTUWFRSA-N 0 1 313.335 0.938 40 10 DCCBMN CC[NH+](CC)CCNC=C1C(=O)[N-]C(=S)N(C2CC2)C1=O ZINC000103094003 1176022914 /nfs/dbraw/zinc/02/29/14/1176022914.db2.gz MFPIROHYTLAZRJ-LUAWRHEFSA-N 0 1 310.423 0.619 40 10 DCCBMN Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=O)N(C)C1=O ZINC000408539149 239273833 /nfs/dbraw/zinc/27/38/33/239273833.db2.gz UGOZDEJGEMAMBC-RMKNXTFCSA-N 0 1 304.262 0.907 40 10 DCCBMN Cc1cc(C)c(NC=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1 ZINC000004359065 415130741 /nfs/dbraw/zinc/13/07/41/415130741.db2.gz GJKJYWCETKKQMQ-UHFFFAOYSA-N 0 1 304.262 0.873 40 10 DCCBMN CCOC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000102980197 415607316 /nfs/dbraw/zinc/60/73/16/415607316.db2.gz OPFIYHKEUYUKOO-PHIZWAGYSA-N 0 1 313.335 0.938 40 10 DCCBMN C[C@@H]1CCCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000104386470 415623892 /nfs/dbraw/zinc/62/38/92/415623892.db2.gz OZGNTMGMSYBCHF-ZCQWTPPMSA-N 0 1 305.342 0.691 40 10 DCCBMN CCCCN1C(=O)C(=CNCCC[NH+](C)C)C(=O)[N-]C1=S ZINC000102594367 1176013319 /nfs/dbraw/zinc/01/33/19/1176013319.db2.gz CSSMKNKOQZRWSV-KHPPLWFESA-N 0 1 312.439 0.866 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000100986669 395763864 /nfs/dbraw/zinc/76/38/64/395763864.db2.gz PINIIOWFDFFERQ-MJWAUXSNSA-N 0 1 319.317 0.511 40 10 DCCBMN CCOC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000104296724 395778477 /nfs/dbraw/zinc/77/84/77/395778477.db2.gz OPFIYHKEUYUKOO-AKCBPTIMSA-N 0 1 313.335 0.938 40 10 DCCBMN O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 ZINC000108804770 296356484 /nfs/dbraw/zinc/35/64/84/296356484.db2.gz QGWBDBDKQZVDDE-JXMROGBWSA-N 0 1 318.289 0.612 40 10 DCCBMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNNCCO ZINC000038167971 1171452735 /nfs/dbraw/zinc/45/27/35/1171452735.db2.gz URMOSBWKEKQXJK-FLIBITNWSA-N 0 1 304.306 0.076 40 10 DCCBMN Cc1ccc(NC(=O)N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1 ZINC000408539806 239273505 /nfs/dbraw/zinc/27/35/05/239273505.db2.gz ZBCOVRYHVLUCLD-JXMROGBWSA-N 0 1 302.290 0.709 40 10 DCCBMN C[C@H]1CCCCN1N=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000102850642 290377188 /nfs/dbraw/zinc/37/71/88/290377188.db2.gz HIGWGWZKJVLWIX-CABSNYGISA-N 0 1 305.342 0.833 40 10 DCCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(C)=O ZINC000408753137 533717629 /nfs/dbraw/zinc/71/76/29/533717629.db2.gz HZEUODGUBIBUBO-UHFFFAOYSA-N 0 1 304.258 0.370 40 10 DCCBMN O=C1NC(=O)C(=CNc2ccc(Br)cn2)C(=O)N1 ZINC000006257710 181323606 /nfs/dbraw/zinc/32/36/06/181323606.db2.gz UBCGGWMYXUNYMA-UHFFFAOYSA-N 0 1 311.095 0.506 40 10 DCCBMN COc1c(O)ccc(C=C2C(=O)NC(=O)NC2=O)c1[N+](=O)[O-] ZINC000408718060 533443637 /nfs/dbraw/zinc/44/36/37/533443637.db2.gz GHUMGTDQGJBHIA-UHFFFAOYSA-N 0 1 307.218 0.058 40 10 DCCBMN C[C@H]1CCCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000017323128 415154939 /nfs/dbraw/zinc/15/49/39/415154939.db2.gz OZGNTMGMSYBCHF-ZQHZZJAZSA-N 0 1 305.342 0.691 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNN1CCOCC1 ZINC000038169783 1171453198 /nfs/dbraw/zinc/45/31/98/1171453198.db2.gz WQYIYGSVXSLEBK-DHZHZOJOSA-N 0 1 320.305 0.419 40 10 DCCBMN COc1ccc(N2CCN[C@H](C(=O)N3CCC(O)CC3)C2)cc1 ZINC000257272983 203001112 /nfs/dbraw/zinc/00/11/12/203001112.db2.gz NETIVNMRPVHKNH-INIZCTEOSA-N 0 1 319.405 0.457 40 10 DCCBMN CC[C@@H](C)N1C(=O)C(=CN[C@H]2CCCC[C@@H]2[NH3+])C(=O)[N-]C1=S ZINC000019361650 280104009 /nfs/dbraw/zinc/10/40/09/280104009.db2.gz GBHDLDQHKWFARI-KWADKKRBSA-N 0 1 324.450 0.772 40 10 DCCBMN COC(=O)C[C@H](C([O-])=C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000004758218 545641039 /nfs/dbraw/zinc/64/10/39/545641039.db2.gz SYFCFVSMESNMHD-SNVBAGLBSA-N 0 1 301.258 0.084 40 10 DCCBMN O=C1NC(=O)C(=CNc2ccc(Cl)cc2[N+](=O)[O-])C(=O)N1 ZINC000004413346 181108430 /nfs/dbraw/zinc/10/84/30/181108430.db2.gz GVWHSFPNTQFCAB-UHFFFAOYSA-N 0 1 310.653 0.910 40 10 DCCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCOCC1 ZINC000006242927 181321878 /nfs/dbraw/zinc/32/18/78/181321878.db2.gz HSTKMUUFMAVHPC-LUAWRHEFSA-N 0 1 305.290 0.074 40 10 DCCBMN C[C@H]1CCCN(N=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1 ZINC000104386474 415627527 /nfs/dbraw/zinc/62/75/27/415627527.db2.gz OZGNTMGMSYBCHF-CABSNYGISA-N 0 1 305.342 0.691 40 10 DCCBMN O=C1NC(=O)C(=CNCCc2c[nH]c3ccc(O)cc23)C(=O)N1 ZINC000035183012 395719496 /nfs/dbraw/zinc/71/94/96/395719496.db2.gz KCMVDWLRYDZOQP-UHFFFAOYSA-N 0 1 314.301 0.256 40 10 DCCBMN O=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N1 ZINC000005659998 280278332 /nfs/dbraw/zinc/27/83/32/280278332.db2.gz QGWBDBDKQZVDDE-YFHOEESVSA-N 0 1 318.289 0.612 40 10 DCCBMN CC[C@H](C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)[N-]C1=S ZINC000103105788 1176023158 /nfs/dbraw/zinc/02/31/58/1176023158.db2.gz GXPKQCJLMYDTLU-RGAIUGGKSA-N 0 1 312.439 0.865 40 10 DCCBMN