smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(C#N)s2)cc1F ZINC000555859186 318371984 /nfs/dbraw/zinc/37/19/84/318371984.db2.gz YMQSQSXPXXSIOP-UHFFFAOYSA-N -1 2 340.357 2.566 10 30 EFEELM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@H](C)CC[C@@H]1C ZINC001355977183 1334923235 /nfs/dbraw/zinc/92/32/35/1334923235.db2.gz PWCBAWSXAWNLBE-MNOVXSKESA-N -1 2 335.843 2.918 10 30 EFEELM O=C([O-])c1cc(-c2ccc(NC(=O)/C=N/O)cc2)nc2ccccc21 ZINC000020533842 212144443 /nfs/dbraw/zinc/14/44/43/212144443.db2.gz FAXWMSLOFPVIJU-VXLYETTFSA-N -1 2 335.319 2.999 10 30 EFEELM C=CC[C@@H]1CCCN(c2nnc(-c3n[nH]c(Cl)n3)n2CC=C)C1 ZINC001339091080 1331788370 /nfs/dbraw/zinc/78/83/70/1331788370.db2.gz KUBOUEIWDONBCT-LLVKDONJSA-N -1 2 333.827 2.695 10 30 EFEELM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@@H](C)CC[C@H]1C ZINC001355977190 1334923182 /nfs/dbraw/zinc/92/31/82/1334923182.db2.gz PWCBAWSXAWNLBE-WDEREUQCSA-N -1 2 335.843 2.918 10 30 EFEELM C=C[C@@H](C)O[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC001628287399 1100086503 /nfs/dbraw/zinc/08/65/03/1100086503.db2.gz VBKFNSAONVFHQD-SECBINFHSA-N -1 2 341.289 2.833 10 30 EFEELM CC1=CC(=O)C(=C([O-])C=Cc2cc(Cl)c(O)cc2Cl)C(=O)O1 ZINC000759072811 575884080 /nfs/dbraw/zinc/88/40/80/575884080.db2.gz LGXHPHGYCASQOW-SFAKSCPVSA-N -1 2 341.146 2.927 10 30 EFEELM Cc1cc([O-])c(C(=O)C=Cc2cc(Cl)c(O)cc2Cl)c(=O)o1 ZINC000759072811 575884081 /nfs/dbraw/zinc/88/40/81/575884081.db2.gz LGXHPHGYCASQOW-SFAKSCPVSA-N -1 2 341.146 2.927 10 30 EFEELM C=C(C)CO[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC001583439416 1092001783 /nfs/dbraw/zinc/00/17/83/1092001783.db2.gz ROUUEIIVNBOISN-UHFFFAOYSA-N -1 2 341.289 2.834 10 30 EFEELM Cc1cc(NS(=O)(=O)c2ccc(C#N)s2)c(C(=O)[O-])cc1C ZINC000435477322 248245391 /nfs/dbraw/zinc/24/53/91/248245391.db2.gz AEWPWTORKLQTIU-UHFFFAOYSA-N -1 2 336.394 2.736 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC[C@@H](C)C2(CCC2)C1 ZINC001339209820 1331817958 /nfs/dbraw/zinc/81/79/58/1331817958.db2.gz FOTYARYVOGNZFI-LLVKDONJSA-N -1 2 347.854 2.919 10 30 EFEELM CC(=NNCCCn1cc[nH+]c1)c1ccc(Br)cc1O ZINC000848417637 1334714034 /nfs/dbraw/zinc/71/40/34/1334714034.db2.gz CJGMKSVYCKSHLU-UHFFFAOYSA-N -1 2 337.221 2.755 10 30 EFEELM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@@H](C)CC[C@@H]1C ZINC001355977186 1334923290 /nfs/dbraw/zinc/92/32/90/1334923290.db2.gz PWCBAWSXAWNLBE-QWRGUYRKSA-N -1 2 335.843 2.918 10 30 EFEELM C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@H](C)C(=O)Nc1cc(C)no1 ZINC000411190095 477146039 /nfs/dbraw/zinc/14/60/39/477146039.db2.gz HHUWHADPFFZBKJ-CYBMUJFWSA-N -1 2 344.371 2.906 10 30 EFEELM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC001631109185 1100370880 /nfs/dbraw/zinc/37/08/80/1100370880.db2.gz GUYZJYRPRCBVLE-UHFFFAOYSA-N -1 2 326.337 2.650 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCCC(F)(F)CC1 ZINC001339091106 1331788601 /nfs/dbraw/zinc/78/86/01/1331788601.db2.gz LTEHHKZVPLRKRQ-UHFFFAOYSA-N -1 2 343.769 2.528 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(CC1CC1)C1CCC1 ZINC001339210772 1331817532 /nfs/dbraw/zinc/81/75/32/1331817532.db2.gz KZSZVXRNIURCLS-UHFFFAOYSA-N -1 2 333.827 2.672 10 30 EFEELM CSc1[n-]c(=O)c(C(=O)Nc2ccc(F)c(F)c2O)cc1C#N ZINC001468785960 1396984508 /nfs/dbraw/zinc/98/45/08/1396984508.db2.gz QXXCRCSUTMCKNY-UHFFFAOYSA-N -1 2 337.307 2.617 10 30 EFEELM C=CC[N@@H+](Cc1cccc([N+](=O)[O-])c1)[C@@H](C)C(=O)Nc1cc(C)no1 ZINC000411190097 477146683 /nfs/dbraw/zinc/14/66/83/477146683.db2.gz HHUWHADPFFZBKJ-ZDUSSCGKSA-N -1 2 344.371 2.906 10 30 EFEELM C=CC[C@H]1CCCN(c2nnc(-c3n[nH]c(Cl)n3)n2CC=C)C1 ZINC001339091081 1331788477 /nfs/dbraw/zinc/78/84/77/1331788477.db2.gz KUBOUEIWDONBCT-NSHDSACASA-N -1 2 333.827 2.695 10 30 EFEELM CC1=CC(=O)C(=C([O-])C=Cc2cc(Cl)c(O)cc2Cl)C(=O)O1 ZINC000759072809 575884060 /nfs/dbraw/zinc/88/40/60/575884060.db2.gz LGXHPHGYCASQOW-PYLYLYNFSA-N -1 2 341.146 2.927 10 30 EFEELM Cc1cc([O-])c(C(=O)C=Cc2cc(Cl)c(O)cc2Cl)c(=O)o1 ZINC000759072809 575884061 /nfs/dbraw/zinc/88/40/61/575884061.db2.gz LGXHPHGYCASQOW-PYLYLYNFSA-N -1 2 341.146 2.927 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCC(C(C)C)CC1 ZINC001339210702 1331818070 /nfs/dbraw/zinc/81/80/70/1331818070.db2.gz KNMDCGFUESCKJT-UHFFFAOYSA-N -1 2 335.843 2.775 10 30 EFEELM CSc1[n-]c(=O)c(C(=O)Nc2cc(C(C)=O)ccc2O)cc1C#N ZINC000358530540 475749608 /nfs/dbraw/zinc/74/96/08/475749608.db2.gz NWXMIOPJFQVCOF-UHFFFAOYSA-N -1 2 343.364 2.541 10 30 EFEELM COc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2O)cc1[N+](=O)[O-] ZINC000806558465 1281094721 /nfs/dbraw/zinc/09/47/21/1281094721.db2.gz DDYYKSDUJCSXEH-QHHAFSJGSA-N -1 2 343.291 2.903 10 30 EFEELM Cc1cn2cc([N-]S(=O)(=O)c3ccc(CC#N)cc3)ccc2[nH+]1 ZINC001322288906 1329443820 /nfs/dbraw/zinc/44/38/20/1329443820.db2.gz WVNPUIZSKACCGL-UHFFFAOYSA-N -1 2 326.381 2.510 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CC[C@H](C)C2(CCC2)C1 ZINC001339209821 1331818096 /nfs/dbraw/zinc/81/80/96/1331818096.db2.gz FOTYARYVOGNZFI-NSHDSACASA-N -1 2 347.854 2.919 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1Cc2ccccc2[C@H]1C ZINC001339212758 1331818828 /nfs/dbraw/zinc/81/88/28/1331818828.db2.gz ZFGCSZPRQXEDJT-SNVBAGLBSA-N -1 2 341.806 2.984 10 30 EFEELM CCC(=O)c1ccc(O)c(NC(=O)c2[n-]c(=O)c(C#N)cc2C)c1 ZINC001468410226 1396955253 /nfs/dbraw/zinc/95/52/53/1396955253.db2.gz XSKYDCDKUCJLIO-UHFFFAOYSA-N -1 2 325.324 2.518 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCCC2(CC2)CC1 ZINC001339880164 1332107885 /nfs/dbraw/zinc/10/78/85/1332107885.db2.gz MAIAUKAUKKXRHA-UHFFFAOYSA-N -1 2 333.827 2.673 10 30 EFEELM N#Cc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000013011944 211512538 /nfs/dbraw/zinc/51/25/38/211512538.db2.gz MRBJPYWQGASDIZ-UHFFFAOYSA-N -1 2 336.756 2.711 10 30 EFEELM [O-]N=C1CCC(=NO)c2nn(-c3ccc(Cl)cc3Cl)nc21 ZINC000252628723 474702020 /nfs/dbraw/zinc/70/20/20/474702020.db2.gz SWHTVRNGLVFMQL-UHFFFAOYSA-N -1 2 326.143 2.725 10 30 EFEELM C=C[C@H](C)O[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC001628287400 1100085854 /nfs/dbraw/zinc/08/58/54/1100085854.db2.gz VBKFNSAONVFHQD-VIFPVBQESA-N -1 2 341.289 2.833 10 30 EFEELM COc1ccc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2O)cc1[N+](=O)[O-] ZINC000806558464 1281095407 /nfs/dbraw/zinc/09/54/07/1281095407.db2.gz DDYYKSDUJCSXEH-KXFIGUGUSA-N -1 2 343.291 2.903 10 30 EFEELM Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2F)c(C(=O)[O-])cc1C ZINC000527028143 268011994 /nfs/dbraw/zinc/01/19/94/268011994.db2.gz NDBFZBZDXMMMSQ-UHFFFAOYSA-N -1 2 348.355 2.813 10 30 EFEELM C=CCCO[N-]C(=O)C1=NN(c2ccccc2C(F)(F)F)CC1=O ZINC001168627906 1260365578 /nfs/dbraw/zinc/36/55/78/1260365578.db2.gz ZGQVAYSIGFXPNP-UHFFFAOYSA-N -1 2 341.289 2.834 10 30 EFEELM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N(CCC#N)CCC(C)C ZINC001339209465 1331817700 /nfs/dbraw/zinc/81/77/00/1331817700.db2.gz AQFMBWCUKZLFCX-UHFFFAOYSA-N -1 2 348.842 2.669 10 30 EFEELM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@H](C)CC[C@H]1C ZINC001355977180 1334922842 /nfs/dbraw/zinc/92/28/42/1334922842.db2.gz PWCBAWSXAWNLBE-GHMZBOCLSA-N -1 2 335.843 2.918 10 30 EFEELM