smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)C1CCC(CC2=C([O-])C(=O)c3ccccc3C2=O)CC1 ZINC000000001073 563211361 /nfs/dbraw/zinc/21/13/61/563211361.db2.gz KLLIVCPQDTYMLC-UHFFFAOYSA-N -1 1 326.436 5.120 50 30 in-vitro EKEAMM N#Cc1c(/N=C/c2ccccc2[O-])oc(-c2ccoc2)c1-c1ccco1 ZINC000000060361 563971324 /nfs/dbraw/zinc/97/13/24/563971324.db2.gz LINMQIBFDVOKFP-SSDVNMTOSA-N -1 1 344.326 5.127 50 30 EKEAMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(Cl)cc2C)c1 ZINC000000218874 563262291 /nfs/dbraw/zinc/26/22/91/563262291.db2.gz OIUYDGKOGBUKRF-QGMBQPNBSA-N -1 1 338.632 5.176 50 30 EKEAMM Cc1cc(Br)c([O-])c(/C=N/c2ccc3ccccc3c2)c1 ZINC000000218915 563988777 /nfs/dbraw/zinc/98/87/77/563988777.db2.gz HWBXRQQDTKVHTR-RGVLZGJSSA-N -1 1 340.220 5.367 50 30 EKEAMM [O-]c1c(F)cccc1/C=N/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000000225288 563988925 /nfs/dbraw/zinc/98/89/25/563988925.db2.gz UAPRECBKXBHINP-WSDLNYQXSA-N -1 1 348.402 5.559 50 30 EKEAMM Cc1ccc2nc(-c3cccc(/N=C\c4cccc(F)c4[O-])c3)oc2c1 ZINC000000225308 563988929 /nfs/dbraw/zinc/98/89/29/563988929.db2.gz HLQGCYFNSDTYTM-FMCGGJTJSA-N -1 1 346.361 5.399 50 30 EKEAMM [O-]c1ccc(Cl)cc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000000243293 563989228 /nfs/dbraw/zinc/98/92/28/563989228.db2.gz OXUUBPYATUAFDA-LPYMAVHISA-N -1 1 337.806 5.375 50 30 EKEAMM N#Cc1c(/N=C/c2ccccc2[O-])oc(-c2ccco2)c1-c1ccco1 ZINC000000244990 563917119 /nfs/dbraw/zinc/91/71/19/563917119.db2.gz GQKQXDFOTNNCDV-WSDLNYQXSA-N -1 1 344.326 5.127 50 30 EKEAMM [O-]c1c(F)cccc1/C=N/c1ccc2oc(-c3ccccc3)nc2c1 ZINC000001434407 564067162 /nfs/dbraw/zinc/06/71/62/564067162.db2.gz XSCXTZJNPVYZPM-WSDLNYQXSA-N -1 1 332.334 5.090 50 30 EKEAMM CCCCCCCc1cc([O-])c2c(c1)oc(=O)c1c2C[C@@H](C)CC1 ZINC000001610648 563396431 /nfs/dbraw/zinc/39/64/31/563396431.db2.gz LAFXFMCHGBGBDD-AWEZNQCLSA-N -1 1 328.452 5.136 50 30 EKEAMM CCCCCCCc1cc([O-])c2c(c1)oc(=O)c1c2C[C@H](C)CC1 ZINC000002023643 563418345 /nfs/dbraw/zinc/41/83/45/563418345.db2.gz LAFXFMCHGBGBDD-CQSZACIVSA-N -1 1 328.452 5.136 50 30 EKEAMM CCCCCCCCOc1ccc(C(=O)c2ccccc2O)c([O-])c1 ZINC000002025371 563418290 /nfs/dbraw/zinc/41/82/90/563418290.db2.gz XRCGPZWJUXJKJF-UHFFFAOYSA-N -1 1 342.435 5.068 50 30 EKEAMM CCCCCCCCCCCCc1c([O-])c2ccccc2[nH]c1=O ZINC000002106537 520015962 /nfs/dbraw/zinc/01/59/62/520015962.db2.gz GMEZLMHSXCGUOB-UHFFFAOYSA-N -1 1 329.484 5.697 50 30 EKEAMM CCCCCCCCCCCCc1c([O-])[nH]c2ccccc2c1=O ZINC000002106537 520015953 /nfs/dbraw/zinc/01/59/53/520015953.db2.gz GMEZLMHSXCGUOB-UHFFFAOYSA-N -1 1 329.484 5.697 50 30 EKEAMM C=CCn1c(=S)[n-]nc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000003379418 210022281 /nfs/dbraw/zinc/02/22/81/210022281.db2.gz QESHQHWJPSSAJK-LBPRGKRZSA-N -1 1 333.526 5.006 50 30 EKEAMM C=CCn1c(=S)[n-]nc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000003379420 210022094 /nfs/dbraw/zinc/02/20/94/210022094.db2.gz QESHQHWJPSSAJK-GFCCVEGCSA-N -1 1 333.526 5.006 50 30 EKEAMM [O-]c1ccc(Cl)cc1/N=C/c1ccc(C#Cc2ccccc2)cc1 ZINC000004534926 210214630 /nfs/dbraw/zinc/21/46/30/210214630.db2.gz NTGJUUGNEBDILV-HZHRSRAPSA-N -1 1 331.802 5.196 50 30 EKEAMM O=C1c2ccccc2C(=O)C(CC[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)=C1[O-] ZINC000004552443 564063145 /nfs/dbraw/zinc/06/31/45/564063145.db2.gz ZNPDNWVMVQPDRC-HRCADAONSA-N -1 1 338.447 5.264 50 30 EKEAMM O=C1c2ccccc2C(=O)C(CC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)=C1[O-] ZINC000004552445 564063155 /nfs/dbraw/zinc/06/31/55/564063155.db2.gz ZNPDNWVMVQPDRC-ARFHVFGLSA-N -1 1 338.447 5.264 50 30 EKEAMM CCCCOc1ccc2c(c1)C(=N[O-])c1cc(OCCCC)ccc1-2 ZINC000005171873 563999874 /nfs/dbraw/zinc/99/98/74/563999874.db2.gz CRBSRYMZHQAFMK-UHFFFAOYSA-N -1 1 339.435 5.251 50 30 EKEAMM CCCCCCCCCCCCCCCCCC[P@](=O)([O-])O ZINC000006921200 563591602 /nfs/dbraw/zinc/59/16/02/563591602.db2.gz FTMKAMVLFVRZQX-UHFFFAOYSA-N -1 1 334.481 6.426 50 30 in-vitro EKEAMM N#Cc1c2c(sc1/N=C/c1c([O-])ccc3ccccc31)CCCC2 ZINC000012360329 211355619 /nfs/dbraw/zinc/35/56/19/211355619.db2.gz PGNHOGXLZUATQT-WSDLNYQXSA-N -1 1 332.428 5.108 50 30 EKEAMM Cc1cc(/C=N/c2ccc(Cl)cc2[O-])c(C)n1-c1cccc(C)c1 ZINC000015223741 563780469 /nfs/dbraw/zinc/78/04/69/563780469.db2.gz AQOLMURNAIUBOO-WSDLNYQXSA-N -1 1 338.838 5.512 50 30 EKEAMM CCCc1cc(C([O-])=C(C#N)c2ccc3ccccc3n2)sc1C ZINC000040150593 258059781 /nfs/dbraw/zinc/05/97/81/258059781.db2.gz NHOCKOIGHQFTFU-INIZCTEOSA-N -1 1 334.444 5.047 50 30 EKEAMM CCCc1cc(C([O-])=C(C#N)c2ccc3ccccc3n2)sc1C ZINC000040150594 258059870 /nfs/dbraw/zinc/05/98/70/258059870.db2.gz NHOCKOIGHQFTFU-MRXNPFEDSA-N -1 1 334.444 5.047 50 30 EKEAMM CCCCCCCCCCCCSC(=S)[N-]C[C@@H]1CCCO1 ZINC000095723002 563977655 /nfs/dbraw/zinc/97/76/55/563977655.db2.gz YMCGYYKFMFIXJD-KRWDZBQOSA-N -1 1 345.618 5.694 50 30 EKEAMM CCCCCCCCCCCCSC(=S)[N-]C[C@H]1CCCO1 ZINC000095723005 563977653 /nfs/dbraw/zinc/97/76/53/563977653.db2.gz YMCGYYKFMFIXJD-QGZVFWFLSA-N -1 1 345.618 5.694 50 30 EKEAMM CCCCCCCCCCCCC/C(=N\[O-])c1cc(O)ccc1O ZINC000100166805 219093022 /nfs/dbraw/zinc/09/30/22/219093022.db2.gz XECDFMWMUFTYPP-XUTLUUPISA-N -1 1 335.488 5.977 50 30 EKEAMM CCCCCCCCCCCCC/C(=N\[O-])c1cc(OC)ccc1O ZINC000100166811 563982399 /nfs/dbraw/zinc/98/23/99/563982399.db2.gz MFCCSBSLBJTUHE-LSDHQDQOSA-N -1 1 349.515 6.280 50 30 EKEAMM CCCCCCCCCCCCOc1ccc(O)c(/C(C)=N/[O-])c1 ZINC000100167324 564076279 /nfs/dbraw/zinc/07/62/79/564076279.db2.gz BZWNNYJBFHYLDM-HEHNFIMWSA-N -1 1 335.488 5.890 50 30 EKEAMM Cc1cc(Br)c([O-])c(/C=N/c2cc(Cl)ccc2C)c1 ZINC000100383379 219097493 /nfs/dbraw/zinc/09/74/93/219097493.db2.gz AUPDMYNLYPJLII-QGMBQPNBSA-N -1 1 338.632 5.176 50 30 EKEAMM CCCCCCCCCCCCNC(=O)c1cc(Cl)ccc1[O-] ZINC000100733712 563982738 /nfs/dbraw/zinc/98/27/38/563982738.db2.gz HEDCXAYEYAAXMC-UHFFFAOYSA-N -1 1 339.907 5.696 50 30 EKEAMM CCCCCCCCCCCCCCCC(=O)c1ccc([O-])cc1 ZINC000100994394 563982898 /nfs/dbraw/zinc/98/28/98/563982898.db2.gz CZYGBHHNNQJSNV-UHFFFAOYSA-N -1 1 332.528 7.056 50 30 EKEAMM Cc1cc(Br)c([O-])c(C=Nc2ccc(Cl)cc2C)c1 ZINC000252623048 564122909 /nfs/dbraw/zinc/12/29/09/564122909.db2.gz OIUYDGKOGBUKRF-UHFFFAOYSA-N -1 1 338.632 5.176 50 30 EKEAMM Cc1ccc2oc(-c3ccc(N=Cc4ccccc4)cc3[O-])nc2c1 ZINC000252624843 564123181 /nfs/dbraw/zinc/12/31/81/564123181.db2.gz PWHBOHQGYDNKGY-UHFFFAOYSA-N -1 1 328.371 5.259 50 30 EKEAMM Cc1ccc(N=Cc2c([O-])ccc3cc([N+](=O)[O-])ccc32)cc1Cl ZINC000252629845 564123546 /nfs/dbraw/zinc/12/35/46/564123546.db2.gz UOSRXFBPXSSUDW-UHFFFAOYSA-N -1 1 340.766 5.166 50 30 EKEAMM N#Cc1c2c(sc1N=Cc1c([O-])ccc3ccccc31)CCCC2 ZINC000253618442 564133260 /nfs/dbraw/zinc/13/32/60/564133260.db2.gz PGNHOGXLZUATQT-UHFFFAOYSA-N -1 1 332.428 5.108 50 30 EKEAMM O=C1c2ccccc2C(=O)C(CC[C@@H]2CC[C@H]3CCCC[C@H]3C2)=C1[O-] ZINC000254385033 564115966 /nfs/dbraw/zinc/11/59/66/564115966.db2.gz ZNPDNWVMVQPDRC-XHSDSOJGSA-N -1 1 338.447 5.264 50 30 EKEAMM