smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(O)C=C(Nc2ccc(OC(F)(F)F)cc2)C[C@H]1C ZINC000027327882 202153878 /nfs/dbraw/zinc/15/38/78/202153878.db2.gz MCHBEHPBWGBBDV-OTYXRUKQSA-N 0 1 343.301 3.279 1 30 EGEFMN O=C1Nc2c(cccc2Br)/C1=C1/Nc2ccccc2C1=O ZINC000101142924 204002370 /nfs/dbraw/zinc/00/23/70/204002370.db2.gz ACQKORXYJTYVKI-OWBHPGMISA-N 0 1 341.164 3.421 1 30 EGEFMN C=C1[C@H](/C=C/C2=CC(=O)OC2O)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000073162260 216358720 /nfs/dbraw/zinc/35/87/20/216358720.db2.gz GHNHHZAECXQMOM-VUHAHUEDSA-N 0 1 332.440 3.114 1 30 EGEFMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000105364365 277812575 /nfs/dbraw/zinc/81/25/75/277812575.db2.gz CNUKCRQWTYDAEH-WRZKIQSDSA-N 0 1 347.499 3.410 1 30 EGEFMN CCN(CC)CC(=O)Nc1nc2cc3nc(N)sc3cc2s1 ZINC000027109660 202153323 /nfs/dbraw/zinc/15/33/23/202153323.db2.gz OEINPUBJWQCGQI-UHFFFAOYSA-N 0 1 335.458 3.418 1 30 EGEFMN COC(=O)C1=C(O)C=C(Nc2ccc(OC(F)(F)F)cc2)C[C@H]1C ZINC000040395076 213297733 /nfs/dbraw/zinc/29/77/33/213297733.db2.gz MCHBEHPBWGBBDV-YMTOWFKASA-N 0 1 343.301 3.279 1 30 EGEFMN O=C1Nc2ccccc2C1c1sc(N=C2C=CC(=O)C=C2)nc1O ZINC000005093430 210388790 /nfs/dbraw/zinc/38/87/90/210388790.db2.gz WCULIEIRSKSHDQ-UHFFFAOYSA-N 0 1 337.360 3.470 1 30 EGEFMN CN(C)c1ccc(-c2nc(NCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000003649576 210071598 /nfs/dbraw/zinc/07/15/98/210071598.db2.gz ZQGPDPNVICKIFV-UHFFFAOYSA-N 0 1 345.406 3.399 1 30 EGEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1C[C@H]([NH3+])c1ccccc1 ZINC000028366139 212617164 /nfs/dbraw/zinc/61/71/64/212617164.db2.gz AAULHXMYIYHOPY-KRWDZBQOSA-N 0 1 330.391 3.151 1 30 EGEFMN O=C(/C=C/c1ccccc1Br)c1c(O)cc(O)cc1O ZINC000103204458 219269763 /nfs/dbraw/zinc/26/97/63/219269763.db2.gz QZNKLNATVNIMII-AATRIKPKSA-N 0 1 335.153 3.462 1 30 EGEFMN Cc1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc1C#N ZINC000587188995 1298053274 /nfs/dbraw/zinc/05/32/74/1298053274.db2.gz WGLDGPSAJHHXQB-UHFFFAOYSA-N 0 1 331.423 3.162 1 30 EGEFMN COc1ccc(-c2cc(-c3ccc(O)cc3O)c(C#N)c(=O)[nH]2)cc1 ZINC000009704044 211118342 /nfs/dbraw/zinc/11/83/42/211118342.db2.gz RXYMZZBJGJGSPW-UHFFFAOYSA-N 0 1 334.331 3.000 1 30 EGEFMN O=C1c2ccccc2[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1O ZINC000066078272 215006836 /nfs/dbraw/zinc/00/68/36/215006836.db2.gz XQWIAIUMIULJIW-CQSZACIVSA-N 0 1 335.281 3.403 1 30 EGEFMN CN1CCN(C#CCN2c3ccccc3Sc3ccccc32)CC1 ZINC000040892459 213396964 /nfs/dbraw/zinc/39/69/64/213396964.db2.gz BBHRVIMARDNIAA-UHFFFAOYSA-N 0 1 335.476 3.498 1 30 EGEFMN O=C(C=C(O)C=Cc1ccc(O)cc1)C[C@@H](O)c1ccc(O)cc1 ZINC000103544444 560052264 /nfs/dbraw/zinc/05/22/64/560052264.db2.gz KCCQFTTZQGVDFQ-YWSNXMGASA-N 0 1 326.348 3.246 1 30 biogenic,in-vitro EGEFMN CC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1cnc2ccccc2c1 ZINC000101157304 219117611 /nfs/dbraw/zinc/11/76/11/219117611.db2.gz INASWFWAQGLSQN-NJHPPEEMSA-N 0 1 334.375 3.048 1 30 EGEFMN COS(=O)(=O)c1cccc(-c2ccoc2C2=CN3CCC2CC3)c1 ZINC000027212515 212550068 /nfs/dbraw/zinc/55/00/68/212550068.db2.gz UXRUOZRDTXTVAI-UHFFFAOYSA-N 0 1 345.420 3.348 1 30 EGEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000101944547 219174181 /nfs/dbraw/zinc/17/41/81/219174181.db2.gz XGOKWSHFOHNKKP-VXLYETTFSA-N 0 1 333.351 3.219 1 30 EGEFMN CC(C)C[C@@H](CC#N)N1CCN(CCc2ccccc2)CCC1=O ZINC000012474745 211392295 /nfs/dbraw/zinc/39/22/95/211392295.db2.gz VWPRTGACFYIKHQ-LJQANCHMSA-N 0 1 327.472 3.092 3 30 EGEFMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@H](C)O[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703267 277812526 /nfs/dbraw/zinc/81/25/26/277812526.db2.gz CNUKCRQWTYDAEH-IWAFHXCCSA-N 0 1 347.499 3.410 1 30 EGEFMN N#Cc1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1 ZINC000034029504 202271014 /nfs/dbraw/zinc/27/10/14/202271014.db2.gz XWCWKHBTXAFSRD-UHFFFAOYSA-N 0 1 344.374 3.101 1 30 EGEFMN C=C1[C@H](/C=C/C2=CC(=O)OC2O)[C@@]2(C)CCCC(C)(C)[C@@H]2C[C@@H]1O ZINC000013330203 201056621 /nfs/dbraw/zinc/05/66/21/201056621.db2.gz GHNHHZAECXQMOM-WXQGCQCLSA-N 0 1 332.440 3.114 1 30 EGEFMN COc1ccc(-c2ccc3c(Cl)cnc(NC(=N)N)c3c2)cc1 ZINC000026972609 202149873 /nfs/dbraw/zinc/14/98/73/202149873.db2.gz MOZIDBOJSUCARX-UHFFFAOYSA-N 0 1 326.787 3.469 1 30 EGEFMN NC(=[NH2+])Nc1nccc2c(Cl)cc(-c3cccc(C(=O)[O-])c3)cc12 ZINC000028643878 202173782 /nfs/dbraw/zinc/17/37/82/202173782.db2.gz AOWXBWOMTITNDH-UHFFFAOYSA-N 0 1 340.770 3.158 1 30 EGEFMN COc1cc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc(OC)c1 ZINC000029053486 202180307 /nfs/dbraw/zinc/18/03/07/202180307.db2.gz AQOGIPMQKQYDHW-AATRIKPKSA-N 0 1 344.363 3.323 1 30 EGEFMN N#Cc1c(N)nc(-c2ccccc2[O-])cc1C[C@@H]([NH3+])c1ccccc1 ZINC000028366143 202169917 /nfs/dbraw/zinc/16/99/17/202169917.db2.gz AAULHXMYIYHOPY-QGZVFWFLSA-N 0 1 330.391 3.151 1 30 EGEFMN COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OC(C)(C)C)c2c1 ZINC000028014620 202163832 /nfs/dbraw/zinc/16/38/32/202163832.db2.gz ZECFSCXXABUKRF-UHFFFAOYSA-N 0 1 347.400 3.237 1 30 EGEFMN COC(=O)c1cc2[nH]c(-c3ccc(F)cc3C#N)nc2cc1OC ZINC000587158598 1298053418 /nfs/dbraw/zinc/05/34/18/1298053418.db2.gz PISIYDRXFSFQFX-UHFFFAOYSA-N 0 1 325.299 3.036 1 30 EGEFMN C=C1[C@@H](O)CC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@@H]1O ZINC000013484107 201056410 /nfs/dbraw/zinc/05/64/10/201056410.db2.gz QLIQMMRUUKMPEX-BONLNXOASA-N 0 1 334.456 3.338 1 30 EGEFMN C=C1[C@@H](O)CC[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1O ZINC000040762667 213384267 /nfs/dbraw/zinc/38/42/67/213384267.db2.gz QLIQMMRUUKMPEX-MOSDKIRPSA-N 0 1 334.456 3.338 1 30 EGEFMN N#Cc1cccc(-c2nc(Nc3ccncc3)sc2-n2cncn2)c1 ZINC000028524708 212622950 /nfs/dbraw/zinc/62/29/50/212622950.db2.gz JTSBHZQGKKYLJJ-UHFFFAOYSA-N 0 1 345.391 3.401 1 30 EGEFMN COc1ccc(-c2nc(Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 ZINC000003649584 210072187 /nfs/dbraw/zinc/07/21/87/210072187.db2.gz LFLUHPUXCQBECX-UHFFFAOYSA-N 0 1 336.326 3.200 1 30 EGEFMN COC(=O)C1=C(O)C=C(Nc2ccc(OC(F)(F)F)cc2)C[C@@H]1C ZINC000040395078 213297740 /nfs/dbraw/zinc/29/77/40/213297740.db2.gz MCHBEHPBWGBBDV-XPTSAGLGSA-N 0 1 343.301 3.279 1 30 EGEFMN C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC(=O)[C@@]43C)[C@@H]1CC[C@]2(O)CCO ZINC000012493748 211392961 /nfs/dbraw/zinc/39/29/61/211392961.db2.gz RJKJQHWLCLYSHD-ILWWQLNPSA-N 0 1 348.483 3.373 1 30 endogenous,in-man EGEFMN O=C(/C=C/c1cccc(Br)c1)c1c(O)cc(O)cc1O ZINC000040394117 213296376 /nfs/dbraw/zinc/29/63/76/213296376.db2.gz HDWZMQFKIZQKSI-SNAWJCMRSA-N 0 1 335.153 3.462 1 30 EGEFMN CC(C=CC(=O)C1C(=O)CN(C)C1=O)=C[C@@H]1CCc2ccccc2C1 ZINC000100756582 219106217 /nfs/dbraw/zinc/10/62/17/219106217.db2.gz FZBNCKSYTXWVCT-QPPTYYCLSA-N 0 1 337.419 3.147 1 30 EGEFMN Cc1csc2c1C(=NNC(=N)N)C[C@@H](c1ccccc1Cl)C2 ZINC000013474692 211565239 /nfs/dbraw/zinc/56/52/39/211565239.db2.gz HRBMIVZJZYCJTK-MDSXTQFQSA-N 0 1 332.860 3.417 1 30 EGEFMN N#Cc1c(=O)[nH]cc(/C=N\N=C\c2ccccc2)c1Nc1ccccc1 ZINC000073010244 216340077 /nfs/dbraw/zinc/34/00/77/216340077.db2.gz IQINVWKZELEQSD-QPIVNIIISA-N 0 1 341.374 3.443 1 30 EGEFMN CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1 ZINC000084596886 217617958 /nfs/dbraw/zinc/61/79/58/217617958.db2.gz BYJHHFXRFDLYSZ-UHFFFAOYSA-N 0 1 349.434 3.187 1 30 EGEFMN COc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CO2)c(O)c1 ZINC000014638397 560223496 /nfs/dbraw/zinc/22/34/96/560223496.db2.gz QPHPZUZXUDCPEI-UHFFFAOYSA-N 0 1 342.347 3.172 1 30 biogenic,in-vitro EGEFMN CCCNC(=O)C1=C(Nc2ccc3ccccc3c2)SCC1=O ZINC000101701073 219158202 /nfs/dbraw/zinc/15/82/02/219158202.db2.gz XEMKMQZVNCBOSS-UHFFFAOYSA-N 0 1 326.421 3.305 1 30 EGEFMN CC[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000012493614 211393356 /nfs/dbraw/zinc/39/33/56/211393356.db2.gz YXMCPINQJVUPGV-SIDQMQLBSA-N 0 1 348.483 3.372 1 30 endogenous,in-man EGEFMN CC[C@@]1(O)C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4CC(=O)CC(=O)[C@]4(C)[C@H]3CC[C@@]21C ZINC000012493620 571693866 /nfs/dbraw/zinc/69/38/66/571693866.db2.gz YXMCPINQJVUPGV-MGQJQXAKSA-N 0 1 348.483 3.372 1 30 endogenous,in-man EGEFMN COC(=O)c1cc2[nH]c(-c3ccc(C#N)c(F)c3)nc2cc1OC ZINC000587143255 1298053943 /nfs/dbraw/zinc/05/39/43/1298053943.db2.gz OJSAXYFPMYRNDI-UHFFFAOYSA-N 0 1 325.299 3.036 1 30 EGEFMN CC(C)Cc1n[nH]c(NC(=O)N(C)Cc2cnc3ccccc3c2)n1 ZINC000023311538 519451982 /nfs/dbraw/zinc/45/19/82/519451982.db2.gz FICVQASEXZZJGO-UHFFFAOYSA-N 0 1 338.415 3.229 1 30 EGEFMN CC(C)Cc1nc(NC(=O)N(C)Cc2cnc3ccccc3c2)n[nH]1 ZINC000023311538 519451989 /nfs/dbraw/zinc/45/19/89/519451989.db2.gz FICVQASEXZZJGO-UHFFFAOYSA-N 0 1 338.415 3.229 1 30 EGEFMN O=C1c2ccccc2[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1O ZINC000066078271 215006915 /nfs/dbraw/zinc/00/69/15/215006915.db2.gz XQWIAIUMIULJIW-AWEZNQCLSA-N 0 1 335.281 3.403 1 30 EGEFMN CC(=O)N[C@H]1CC[C@H](CC[N@H+]2CCc3ccc(C#N)cc3C2)CC1 ZINC000100908824 219110922 /nfs/dbraw/zinc/11/09/22/219110922.db2.gz MDNAENMGHFQWFO-MOBUCQHHSA-N 0 1 325.456 3.001 1 30 EGEFMN CN(C)CCCN(c1ccccc1)C1=CC(=O)C(=O)c2ccccc21 ZINC000100949975 219112612 /nfs/dbraw/zinc/11/26/12/219112612.db2.gz VMGOJHHDIIBVPQ-UHFFFAOYSA-N 0 1 334.419 3.251 1 30 EGEFMN CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3cccs3)ccc21 ZINC000103238415 219273381 /nfs/dbraw/zinc/27/33/81/219273381.db2.gz HKTKILNPKQFCMH-OWBHPGMISA-N 0 1 330.365 3.415 1 30 EGEFMN N#Cc1ccc(-c2nc3sc(CN4CC=CC4)cc3c(N)n2)cc1 ZINC000118605598 221161380 /nfs/dbraw/zinc/16/13/80/221161380.db2.gz OPEZERINHDFXCD-UHFFFAOYSA-N 0 1 333.420 3.184 1 30 EGEFMN COc1cc(O)c(C(=O)/C=C\c2ccc3c(c2)OCO3)c(OC)c1 ZINC000003965583 210096174 /nfs/dbraw/zinc/09/61/74/210096174.db2.gz HAIRUBAWLBUWML-HYXAFXHYSA-N 0 1 328.320 3.034 1 30 EGEFMN COC(=O)C1=C(O)C=C(Nc2ccc(OC(F)(F)F)cc2)C[C@@H]1C ZINC000040395077 213297425 /nfs/dbraw/zinc/29/74/25/213297425.db2.gz MCHBEHPBWGBBDV-LKFCYVNXSA-N 0 1 343.301 3.279 1 30 EGEFMN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(=O)[C@@]43C)[C@@H]1CC[C@]2(O)CCO ZINC000012493753 211393777 /nfs/dbraw/zinc/39/37/77/211393777.db2.gz RJKJQHWLCLYSHD-QWIARPPBSA-N 0 1 348.483 3.373 1 30 endogenous,in-man EGEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(CCO)cc2C2=CCCCC2)n1 ZINC000103285603 219283727 /nfs/dbraw/zinc/28/37/27/219283727.db2.gz TUFVFYQJYMMHMV-UHFFFAOYSA-N 0 1 336.395 3.026 1 30 EGEFMN CC(=O)/C=C/c1cc(O)c(O)c(Br)c1Br ZINC000013450166 211559341 /nfs/dbraw/zinc/55/93/41/211559341.db2.gz NHUWNFDDCLZKPA-NSCUHMNNSA-N 0 1 335.979 3.225 1 30 EGEFMN COc1cc2oc(C)cc(=O)c2c(O)c1CCC1=CC(=O)C[C@H](C)O1 ZINC000013385302 560216169 /nfs/dbraw/zinc/21/61/69/560216169.db2.gz FFCFVSMYTTVAHJ-JTQLQIEISA-N 0 1 344.363 3.010 1 30 biogenic,in-vitro EGEFMN C#CCN(CC#C)C1CN(C2c3ccccc3CCc3ccccc32)C1 ZINC000019359020 212021015 /nfs/dbraw/zinc/02/10/15/212021015.db2.gz VKPWFEVHJATSFP-UHFFFAOYSA-N 0 1 340.470 3.127 1 30 EGEFMN C#CCOc1ccc(-c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 ZINC000587563376 1298053833 /nfs/dbraw/zinc/05/38/33/1298053833.db2.gz GQKCKBJKDGKCNX-UHFFFAOYSA-N 0 1 336.347 3.037 1 30 EGEFMN