smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000408547115 466681357 /nfs/dbraw/zinc/68/13/57/466681357.db2.gz ZSKLJFZTHAIDQT-DYTQJMLRSA-N 0 1 339.351 2.093 40 10 EECBMN O=c1cc(CN2CCC[C@H](n3cccn3)C2)c2cc(O)c(O)cc2o1 ZINC000097376410 463356776 /nfs/dbraw/zinc/35/67/76/463356776.db2.gz POFCRJLGZWCONL-ZDUSSCGKSA-N 0 1 341.367 2.238 40 10 EECBMN COc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c(OC)c1 ZINC000004992959 462642373 /nfs/dbraw/zinc/64/23/73/462642373.db2.gz GUSZLCGILJYWJL-NTEUORMPSA-N 0 1 344.367 2.108 40 10 EECBMN O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1)C1(O)CCC1 ZINC000225403066 464156973 /nfs/dbraw/zinc/15/69/73/464156973.db2.gz IWXBUXFQCUOZIK-AWEZNQCLSA-N 0 1 338.835 2.041 40 10 EECBMN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)cs1 ZINC000006681617 462697501 /nfs/dbraw/zinc/69/75/01/462697501.db2.gz MNGDVGMJJPNJKW-UHFFFAOYSA-N 0 1 326.399 2.004 40 10 EECBMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000408916761 466684019 /nfs/dbraw/zinc/68/40/19/466684019.db2.gz HBTKLLIWUSOKID-ZROIWOOFSA-N 0 1 342.351 2.363 40 10 EECBMN CCc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)NC2=O)c1C ZINC000408999396 466684065 /nfs/dbraw/zinc/68/40/65/466684065.db2.gz KTRLLZAIDWCEFD-UHFFFAOYSA-N 0 1 337.379 2.406 40 10 EECBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1O ZINC000012363841 1352315642 /nfs/dbraw/zinc/31/56/42/1352315642.db2.gz DBNPCRVCBZDOCV-LUAWRHEFSA-N 0 1 342.351 2.363 40 10 EECBMN C[C@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)NC(=O)NC3=O)cc21 ZINC000113774022 462612367 /nfs/dbraw/zinc/61/23/67/462612367.db2.gz HRBDSAMIPUKELJ-JTQLQIEISA-N 0 1 327.384 2.158 40 10 EECBMN C#CCOc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000034849035 463429755 /nfs/dbraw/zinc/42/97/55/463429755.db2.gz BJMJRHMDHHFUIZ-SSZFMOIBSA-N 0 1 348.358 2.169 40 10 EECBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000004992985 462642181 /nfs/dbraw/zinc/64/21/81/462642181.db2.gz CWLSNVLKTFVOCH-YRNVUSSQSA-N 0 1 334.759 2.450 40 10 EECBMN COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1C ZINC000033398384 463420690 /nfs/dbraw/zinc/42/06/90/463420690.db2.gz NDQTXRFWXTUMEE-NTEUORMPSA-N 0 1 340.335 2.259 40 10 EECBMN Cn1c(=O)c(/C=C2\C(=O)NN=C2c2ccccc2)c(O)c2ccccc21 ZINC000016364007 462974439 /nfs/dbraw/zinc/97/44/39/462974439.db2.gz RFKNPDTZGXKZRI-KAMYIIQDSA-N 0 1 345.358 2.162 40 10 EECBMN Cc1ccc(F)cc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547059 466680134 /nfs/dbraw/zinc/68/01/34/466680134.db2.gz IAWRYKASGDFHRA-JYRVWZFOSA-N 0 1 343.314 2.302 40 10 EECBMN Cc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000408547057 466680325 /nfs/dbraw/zinc/68/03/25/466680325.db2.gz IARBJUPJZBYPNT-ZROIWOOFSA-N 0 1 325.324 2.162 40 10 EECBMN Cc1cccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000408547092 466681566 /nfs/dbraw/zinc/68/15/66/466681566.db2.gz UKTORYVSTMOSNL-ZROIWOOFSA-N 0 1 325.324 2.162 40 10 EECBMN CCOc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000000331566 462554773 /nfs/dbraw/zinc/55/47/73/462554773.db2.gz HBYQWQBRACAEGZ-GDNBJRDFSA-N 0 1 340.335 2.340 40 10 EECBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1F ZINC000000115176 462542718 /nfs/dbraw/zinc/54/27/18/462542718.db2.gz FILNUXTXFPOAGU-LCYFTJDESA-N 0 1 341.342 2.325 40 10 EECBMN O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000103105674 1358325542 /nfs/dbraw/zinc/32/55/42/1358325542.db2.gz CMKBJZFOQVSMLE-YEQVNJDRSA-N 0 1 347.415 2.448 40 10 EECBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cccc(C)c1 ZINC000409001677 466684217 /nfs/dbraw/zinc/68/42/17/466684217.db2.gz QGDVUTQGYSEGDQ-YBEGLDIGSA-N 0 1 337.379 2.494 40 10 EECBMN CC(C)(C)OC(=O)N1CCN(Cc2c3c(ccc2O)C(=O)CO3)CC1 ZINC000203452737 564060395 /nfs/dbraw/zinc/06/03/95/564060395.db2.gz QXOVXHJBAWQSOP-UHFFFAOYSA-N 0 1 348.399 2.020 40 10 EECBMN CCc1ccccc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547066 466680203 /nfs/dbraw/zinc/68/02/03/466680203.db2.gz KVYKPJKTBCKECC-UVTDQMKNSA-N 0 1 339.351 2.416 40 10 EECBMN COc1ccc(N2CCN(C[C@H](O)CO[C@@H]3CCC[C@H]3C)CC2)cc1 ZINC000245228868 464469031 /nfs/dbraw/zinc/46/90/31/464469031.db2.gz HXEMNXHJEFXNHD-IMFGXOCKSA-N 0 1 348.487 2.383 40 10 EECBMN CN1CCN(c2ccc(CNC(=S)Nc3ccncc3)cc2)CC1 ZINC000225777536 536421515 /nfs/dbraw/zinc/42/15/15/536421515.db2.gz UTXFHLWUBGBHRF-UHFFFAOYSA-N 0 1 341.484 2.320 40 10 EECBMN COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(OC)c1C ZINC000033383506 463421363 /nfs/dbraw/zinc/42/13/63/463421363.db2.gz CMBMKBZCWFVZLL-PTNGSMBKSA-N 0 1 338.363 2.474 40 10 EECBMN Cc1cc(C)cc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000106320090 463509787 /nfs/dbraw/zinc/50/97/87/463509787.db2.gz UJZZFAPSPRHEDT-DHDCSXOGSA-N 0 1 339.351 2.471 40 10 EECBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3CCC[C@H]3C)CC2)cc1 ZINC000054241287 214226542 /nfs/dbraw/zinc/22/65/42/214226542.db2.gz HXEMNXHJEFXNHD-YVWKXTFCSA-N 0 1 348.487 2.383 40 10 EECBMN CCc1ccccc1N1C(=O)/C(=C/c2cccn2C)C(=O)NC1=S ZINC000409101609 466685801 /nfs/dbraw/zinc/68/58/01/466685801.db2.gz WNKNAONGVNUAEK-SDNWHVSQSA-N 0 1 339.420 2.419 40 10 EECBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccccc3)C2=O)cc1 ZINC000005009742 276299756 /nfs/dbraw/zinc/29/97/56/276299756.db2.gz RDJBPXAGXNUUIJ-VBKFSLOCSA-N 0 1 336.347 2.325 40 10 EECBMN COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1OCC#N ZINC000006174875 462678366 /nfs/dbraw/zinc/67/83/66/462678366.db2.gz LEUHCPLHHYOKRS-NTCAYCPXSA-N 0 1 349.346 2.059 40 10 EECBMN Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@H]2c1ccccc1O ZINC000009289363 462800447 /nfs/dbraw/zinc/80/04/47/462800447.db2.gz LTTDWWKVJTWFGC-MRXNPFEDSA-N 0 1 339.399 2.072 40 10 EECBMN COc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000409207648 257874977 /nfs/dbraw/zinc/87/49/77/257874977.db2.gz ZIOMPYGCMHOFRS-LCYFTJDESA-N 0 1 344.367 2.108 40 10 EECBMN Cc1cccc2c(O)c(C=C3C(=O)NN=C3c3ccccc3)c(=O)[nH]c12 ZINC000000097130 462541740 /nfs/dbraw/zinc/54/17/40/462541740.db2.gz ZDMQBPSBGVZQEH-GXDHUFHOSA-N 0 1 345.358 2.460 40 10 EECBMN Cc1ccccc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000408547072 466680222 /nfs/dbraw/zinc/68/02/22/466680222.db2.gz NUFQKIGJZMRKQV-LCYFTJDESA-N 0 1 325.324 2.162 40 10 EECBMN Cc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)c1 ZINC000408547083 466681547 /nfs/dbraw/zinc/68/15/47/466681547.db2.gz SRESPTNXWTXYKQ-ZROIWOOFSA-N 0 1 339.351 2.471 40 10 EECBMN CCOc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O ZINC000409048855 466685757 /nfs/dbraw/zinc/68/57/57/466685757.db2.gz UGVOJYDVEAIRPN-UHFFFAOYSA-N 0 1 329.139 2.142 40 10 EECBMN Cc1cccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1C ZINC000408547036 466679943 /nfs/dbraw/zinc/67/99/43/466679943.db2.gz GWUPYWWERBUHLC-ZROIWOOFSA-N 0 1 339.351 2.471 40 10 EECBMN Nc1nc2[nH]c(N=Nc3ccc(Br)cc3)nc2c(=O)[nH]1 ZINC000018178302 463008660 /nfs/dbraw/zinc/00/86/60/463008660.db2.gz WOLARJZCVLUQAA-VHEBQXMUSA-N 0 1 334.137 2.406 40 10 EECBMN COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000409400940 466687637 /nfs/dbraw/zinc/68/76/37/466687637.db2.gz VYNTZWQYICFVEB-LCYFTJDESA-N 0 1 339.307 2.065 40 10 EECBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccccc1O ZINC000000566124 462571559 /nfs/dbraw/zinc/57/15/59/462571559.db2.gz DBNPCRVCBZDOCV-PKNBQFBNSA-N 0 1 342.351 2.363 40 10 EECBMN C#CCOc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000006407626 462685118 /nfs/dbraw/zinc/68/51/18/462685118.db2.gz BJMJRHMDHHFUIZ-DTQAZKPQSA-N 0 1 348.358 2.169 40 10 EECBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)c1 ZINC000004999331 210355696 /nfs/dbraw/zinc/35/56/96/210355696.db2.gz PJZGSJGRQIEZNW-GXDHUFHOSA-N 0 1 344.367 2.108 40 10 EECBMN CCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000001791241 462586873 /nfs/dbraw/zinc/58/68/73/462586873.db2.gz WNAKGYSYFWPZJH-UHFFFAOYSA-N 0 1 346.383 2.404 40 10 EECBMN CN1CCN(c2ccc(CNC(=O)Cc3ccccc3F)cc2)CC1 ZINC000225450687 464160712 /nfs/dbraw/zinc/16/07/12/464160712.db2.gz QMMCWNUDAKCFME-UHFFFAOYSA-N 0 1 341.430 2.436 40 10 EECBMN Cc1ccc(N2C(=O)C(=CNN3CCCCC3)C(=O)NC2=S)cc1 ZINC000033929966 292126775 /nfs/dbraw/zinc/12/67/75/292126775.db2.gz SWSSMNUEQSTCII-SDNWHVSQSA-N 0 1 344.440 2.457 40 10 EECBMN COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc([N+](=O)[O-])c1O ZINC000036011481 463434105 /nfs/dbraw/zinc/43/41/05/463434105.db2.gz SJNRNHYYPOMMRE-UHFFFAOYSA-N 0 1 349.295 2.063 40 10 EECBMN Cc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)[C@@H](C)CC(C)(C)N2C ZINC000113774361 462611937 /nfs/dbraw/zinc/61/19/37/462611937.db2.gz QLNODCLDEDEFQZ-NSHDSACASA-N 0 1 341.411 2.466 40 10 EECBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000408813196 466683630 /nfs/dbraw/zinc/68/36/30/466683630.db2.gz OQPCKTVJFMRYPA-AUWJEWJLSA-N 0 1 340.339 2.491 40 10 EECBMN Cc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)C(C)=CC(C)(C)N2C ZINC000113813606 301449364 /nfs/dbraw/zinc/44/93/64/301449364.db2.gz HECKJENPJYSELS-UHFFFAOYSA-N 0 1 339.395 2.376 40 10 EECBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(CC)C2=O)c(OC)c1 ZINC000005947730 462672982 /nfs/dbraw/zinc/67/29/82/462672982.db2.gz ZYKKYEWLIRPDHZ-GXDHUFHOSA-N 0 1 345.399 2.023 40 10 EECBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3cccn3C)C(=O)NC2=S)c1 ZINC000409016425 466684080 /nfs/dbraw/zinc/68/40/80/466684080.db2.gz CLTCQRZYISTFBW-XNTDXEJSSA-N 0 1 339.420 2.473 40 10 EECBMN Cc1ccc(COc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000408801288 257888315 /nfs/dbraw/zinc/88/83/15/257888315.db2.gz USXSUXFCVQNHRA-UHFFFAOYSA-N 0 1 336.347 2.323 40 10 EECBMN CCN(CC)c1ccc(/C=C2/NC(=O)NC2=O)cc1Br ZINC000409047196 466685242 /nfs/dbraw/zinc/68/52/42/466685242.db2.gz NQYULEXXEBJCDV-DHZHZOJOSA-N 0 1 338.205 2.476 40 10 EECBMN Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=N[C@@H]2c1ccccc1O ZINC000009289362 280305145 /nfs/dbraw/zinc/30/51/45/280305145.db2.gz LTTDWWKVJTWFGC-INIZCTEOSA-N 0 1 339.399 2.072 40 10 EECBMN O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000103105679 1358325583 /nfs/dbraw/zinc/32/55/83/1358325583.db2.gz CMKBJZFOQVSMLE-FQZGENGWSA-N 0 1 347.415 2.448 40 10 EECBMN CNc1ncc(CN2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000019592387 202015131 /nfs/dbraw/zinc/01/51/31/202015131.db2.gz COQIECZYHOAJHZ-UHFFFAOYSA-N 0 1 327.432 2.239 40 10 EECBMN Cc1cccc(COc2ccccc2C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408817622 466683482 /nfs/dbraw/zinc/68/34/82/466683482.db2.gz VZYHCDZMSMVAKO-UHFFFAOYSA-N 0 1 336.347 2.323 40 10 EECBMN COc1cccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c1OC ZINC000013546920 286439201 /nfs/dbraw/zinc/43/92/01/286439201.db2.gz ASFPSLCWIFKSAO-RAXLEYEMSA-N 0 1 344.367 2.108 40 10 EECBMN O=c1[nH]c(-c2cccnc2)nc2c1CCN(Cc1ccccc1O)C2 ZINC000012666128 462861640 /nfs/dbraw/zinc/86/16/40/462861640.db2.gz QUYGOMPLCHRGBD-UHFFFAOYSA-N 0 1 334.379 2.096 40 10 EECBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3CCC[C@@H]3C)CC2)cc1 ZINC000023114567 212349708 /nfs/dbraw/zinc/34/97/08/212349708.db2.gz HXEMNXHJEFXNHD-ILZDJORESA-N 0 1 348.487 2.383 40 10 EECBMN C[C@H](NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000408547116 466681112 /nfs/dbraw/zinc/68/11/12/466681112.db2.gz ZSKLJFZTHAIDQT-GQVHDAKQSA-N 0 1 339.351 2.093 40 10 EECBMN CN1CCN(c2ccc(CNC(=S)Nc3cccnc3)cc2)CC1 ZINC000225777505 536421664 /nfs/dbraw/zinc/42/16/64/536421664.db2.gz IHRNSMQHHIBZMZ-UHFFFAOYSA-N 0 1 341.484 2.320 40 10 EECBMN Cc1cccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)c1 ZINC000408799330 257888597 /nfs/dbraw/zinc/88/85/97/257888597.db2.gz KLVCTVWNYOPYNI-UHFFFAOYSA-N 0 1 336.347 2.323 40 10 EECBMN CCc1cccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000408547113 466681246 /nfs/dbraw/zinc/68/12/46/466681246.db2.gz ZRYPFOMAYPEZMB-GDNBJRDFSA-N 0 1 339.351 2.416 40 10 EECBMN CCc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000107899402 463586172 /nfs/dbraw/zinc/58/61/72/463586172.db2.gz DGHRQLBHWXEYIS-GDNBJRDFSA-N 0 1 339.351 2.416 40 10 EECBMN COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1OCC#N ZINC000108259568 463593489 /nfs/dbraw/zinc/59/34/89/463593489.db2.gz LEUHCPLHHYOKRS-QINSGFPZSA-N 0 1 349.346 2.059 40 10 EECBMN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c1 ZINC000013546925 462896099 /nfs/dbraw/zinc/89/60/99/462896099.db2.gz PJZGSJGRQIEZNW-UVTDQMKNSA-N 0 1 344.367 2.108 40 10 EECBMN 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