smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(Cl)cc1 ZINC000100408785 375620872 /nfs/dbraw/zinc/62/08/72/375620872.db2.gz HHDUEQMJFQUXEV-YVMONPNESA-N -1 1 289.644 2.684 50 10 CFCAMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)ccc1C ZINC000078005186 393703434 /nfs/dbraw/zinc/70/34/34/393703434.db2.gz WHKDUBQXGRORMK-UHFFFAOYSA-N -1 1 295.335 2.949 50 10 CFCAMM C[C@@H]1C[C@@H]1c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000008117281 170319837 /nfs/dbraw/zinc/31/98/37/170319837.db2.gz MLGAUACWGHSKQL-ORRWNSOMSA-N -1 1 265.359 2.892 50 10 CFCAMM COc1ccc(C=C2SC(=O)[N-]C2=S)cc1OC ZINC000013496623 372030383 /nfs/dbraw/zinc/03/03/83/372030383.db2.gz UNLUXMVRBXQCJB-POHAHGRESA-N -1 1 281.358 2.829 50 10 CFCAMM CC(=O)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100139323 375614725 /nfs/dbraw/zinc/61/47/25/375614725.db2.gz IBDVNNAPRVBIRI-FLIBITNWSA-N -1 1 273.317 2.851 50 10 CFCAMM C[C@@H]1Oc2ccccc2C=C1C=C1SC(=S)[N-]C1=O ZINC000005033146 279064537 /nfs/dbraw/zinc/06/45/37/279064537.db2.gz CLEBEOWBQWHQNG-VQLBTBKJSA-N -1 1 289.381 2.883 50 10 CFCAMM [O-]c1c(O)cc(Br)cc1Br ZINC000000407947 371606223 /nfs/dbraw/zinc/60/62/23/371606223.db2.gz PSHYJLFHLSZNLM-UHFFFAOYSA-N -1 1 267.904 2.623 50 10 CFCAMM O=c1[nH]c(-c2sc3ncccc3c2[O-])nc2ccccc21 ZINC000024926908 372283731 /nfs/dbraw/zinc/28/37/31/372283731.db2.gz OREUTQAGFOUKSO-UHFFFAOYSA-N -1 1 295.323 2.905 50 10 CFCAMM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1ccc(Cl)cc1 ZINC000100408788 375620990 /nfs/dbraw/zinc/62/09/90/375620990.db2.gz HHDUEQMJFQUXEV-VMPITWQZSA-N -1 1 289.644 2.684 50 10 CFCAMM CCN1c2ccccc2C=CC1=C1SC(=S)[N-]C1=O ZINC000106396487 397596726 /nfs/dbraw/zinc/59/67/26/397596726.db2.gz ZISFBFULBCDGMY-VAWYXSNFSA-N -1 1 288.397 2.899 50 10 CFCAMM C[C@@H]1Nc2ccccc2[C@@H]1C=C1SC(=S)[N-]C1=O ZINC000017007614 372124562 /nfs/dbraw/zinc/12/45/62/372124562.db2.gz JXBGQGJBAFNIKX-PFSXQCRUSA-N -1 1 276.386 2.616 50 10 CFCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)C(F)(F)F ZINC000100408359 393844820 /nfs/dbraw/zinc/84/48/20/393844820.db2.gz KRWYHPVLKMANEY-KTKRTIGZSA-N -1 1 270.210 2.784 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C\c1ccccc1OC(F)F ZINC000006339232 170193533 /nfs/dbraw/zinc/19/35/33/170193533.db2.gz JGZBNVQIQJRQHN-YVMONPNESA-N -1 1 287.312 2.777 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(Cl)cc1 ZINC000012590430 371977861 /nfs/dbraw/zinc/97/78/61/371977861.db2.gz HIWUQEXWRIIIKB-YVMONPNESA-N -1 1 255.751 2.829 50 10 CFCAMM [O-]c1c(Cl)cc(Cl)cc1CN1CCC(O)CC1 ZINC000023281325 372257205 /nfs/dbraw/zinc/25/72/05/372257205.db2.gz CSVGJXOMACGCKF-UHFFFAOYSA-N -1 1 276.163 2.656 50 10 CFCAMM CSc1nc([O-])c(N=Nc2ccc(F)cc2F)c(=O)[nH]1 ZINC000017752195 533077404 /nfs/dbraw/zinc/07/74/04/533077404.db2.gz WARCUVVJOPINGX-WUKNDPDISA-N -1 1 298.274 2.891 50 10 CFCAMM CCN(CC)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000001515318 169711129 /nfs/dbraw/zinc/71/11/29/169711129.db2.gz KDTOSYKCRNPHIP-FMIVXFBMSA-N -1 1 276.361 2.857 50 10 CFCAMM CN(C)c1ccc(C=CC=C2SC(=O)[N-]C2=O)cc1 ZINC000003044244 371771175 /nfs/dbraw/zinc/77/11/75/371771175.db2.gz DWEIFYSAMGRMQR-UBXZVMTISA-N -1 1 274.345 2.633 50 10 CFCAMM CCN1C(=O)C(=Cc2c[nH]c3ccccc23)C(=O)[N-]C1=S ZINC000016681441 372117560 /nfs/dbraw/zinc/11/75/60/372117560.db2.gz IJQSAWQFPLEJDM-XFFZJAGNSA-N -1 1 299.355 2.655 50 10 CFCAMM CC(NCc1ccc(Cl)cc1)=C1SC(=S)[N-]C1=O ZINC000005454739 170100554 /nfs/dbraw/zinc/10/05/54/170100554.db2.gz KLNRGZYLADRMHW-JXMROGBWSA-N -1 1 298.820 2.809 50 10 CFCAMM CN(C)c1ccc(C=CC=C2SC(=S)[N-]C2=O)cc1 ZINC000000973805 276881439 /nfs/dbraw/zinc/88/14/39/276881439.db2.gz NUIRQBZFPKGTRR-UBXZVMTISA-N -1 1 290.413 2.798 50 10 CFCAMM CCN(CC)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000014358538 372069192 /nfs/dbraw/zinc/06/91/92/372069192.db2.gz KDTOSYKCRNPHIP-XFXZXTDPSA-N -1 1 276.361 2.857 50 10 CFCAMM C[C@@H]1Nc2ccccc2[C@H]1C=C1SC(=S)[N-]C1=O ZINC000017007619 372125350 /nfs/dbraw/zinc/12/53/50/372125350.db2.gz JXBGQGJBAFNIKX-PJOGQTHISA-N -1 1 276.386 2.616 50 10 CFCAMM O=C1[N-]C(=O)/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1 ZINC000017112513 372127752 /nfs/dbraw/zinc/12/77/52/372127752.db2.gz WAAZGQNLGMOSCN-UHFFFAOYSA-N -1 1 285.086 2.583 50 10 CFCAMM O=C1[N-]C(=O)/C(=C/c2ccc(Cl)cc2Cl)C(=O)N1 ZINC000017112513 372127754 /nfs/dbraw/zinc/12/77/54/372127754.db2.gz WAAZGQNLGMOSCN-UHFFFAOYSA-N -1 1 285.086 2.583 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000013476301 280281369 /nfs/dbraw/zinc/28/13/69/280281369.db2.gz NDPYXMPIFRXUKK-MBXJOHMKSA-N -1 1 299.760 2.558 50 10 CFCAMM Cc1cc(C=C2SC(=O)[N-]C2=O)ccc1N1CCCC1 ZINC000015011265 280292264 /nfs/dbraw/zinc/29/22/64/280292264.db2.gz WEVAOKJTFRGNGW-LCYFTJDESA-N -1 1 288.372 2.919 50 10 CFCAMM Cc1c(C=C2SC(=S)[N-]C2=O)c2ccccc2n1C ZINC000004687809 291481494 /nfs/dbraw/zinc/48/14/94/291481494.db2.gz PPGHXTMHANPROR-GHXNOFRVSA-N -1 1 288.397 2.976 50 10 CFCAMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC ZINC000012690557 371981305 /nfs/dbraw/zinc/98/13/05/371981305.db2.gz MZLHVKLXPFHWBX-XFFZJAGNSA-N -1 1 295.385 2.583 50 10 CFCAMM O=c1[n-]n2c([nH]c3c(c2=O)CCC3)c1N=Nc1ccccc1 ZINC000334159027 348445449 /nfs/dbraw/zinc/44/54/49/348445449.db2.gz NAESCOIQDLEDTA-UHFFFAOYSA-N -1 1 295.302 2.632 50 10 CFCAMM O=c1cc(-c2ccccc2)c2ccc([O-])c(O)c2o1 ZINC000000406883 371606304 /nfs/dbraw/zinc/60/63/04/371606304.db2.gz JRVIIPJSVKTPBK-UHFFFAOYSA-N -1 1 254.241 2.871 50 10 in-vivo CFCAMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)Nc1ccccc1 ZINC000001764541 371706456 /nfs/dbraw/zinc/70/64/56/371706456.db2.gz CKZPYQNHZOAVBK-UHFFFAOYSA-N -1 1 294.314 2.559 50 10 CFCAMM O=C1[N-]C(=S)SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000002362839 371723369 /nfs/dbraw/zinc/72/33/69/371723369.db2.gz HTSYSSQYUMWZJK-POHAHGRESA-N -1 1 287.369 2.566 50 10 CFCAMM CCCOc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000012411372 371961495 /nfs/dbraw/zinc/96/14/95/371961495.db2.gz HTDGWMXFWGJXTI-FLIBITNWSA-N -1 1 279.386 2.964 50 10 CFCAMM Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000068732635 374036734 /nfs/dbraw/zinc/03/67/34/374036734.db2.gz NVLPPHFJGLQYJU-UHFFFAOYSA-N -1 1 281.308 2.641 50 10 CFCAMM O=c1[nH][n-]c(C(F)(F)F)c1C=Nc1cccc(Cl)c1 ZINC000100408775 375620843 /nfs/dbraw/zinc/62/08/43/375620843.db2.gz SCOYFXPAXRIHLR-VMPITWQZSA-N -1 1 289.644 2.684 50 10 CFCAMM C[C@@H]1C[C@H]1c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000255961043 383488286 /nfs/dbraw/zinc/48/82/86/383488286.db2.gz MLGAUACWGHSKQL-VACIDYQJSA-N -1 1 265.359 2.892 50 10 CFCAMM CCOc1cccc(C=C2SC(=S)[N-]C2=O)c1OC ZINC000013984863 170613917 /nfs/dbraw/zinc/61/39/17/170613917.db2.gz XHLSXWXCMATTTB-YFHOEESVSA-N -1 1 295.385 2.583 50 10 CFCAMM CCN1C(C)=C(C)SC1=C1SC(=S)[N-]C1=O ZINC000100702295 276357946 /nfs/dbraw/zinc/35/79/46/276357946.db2.gz HVWNZLDRLVIZMX-CLFYSBASSA-N -1 1 272.420 2.624 50 10 CFCAMM CCc1cc2c(cc1[O-])C(=O)c1ccccc1C2=O ZINC000004568221 276663869 /nfs/dbraw/zinc/66/38/69/276663869.db2.gz UVDVUCRPULRJMD-UHFFFAOYSA-N -1 1 252.269 2.730 50 10 CFCAMM CN(C)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000000036063 371512249 /nfs/dbraw/zinc/51/22/49/371512249.db2.gz LHWWHFGNBDUBGD-UHFFFAOYSA-N -1 1 276.361 2.553 50 10 CFCAMM CC(NCc1cccc(Cl)c1)=C1SC(=S)[N-]C1=O ZINC000005454744 170100676 /nfs/dbraw/zinc/10/06/76/170100676.db2.gz KURYGWBSXXRSOP-JXMROGBWSA-N -1 1 298.820 2.809 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000006191820 647455843 /nfs/dbraw/zinc/45/58/43/647455843.db2.gz GRHQEUZTGAMGES-ACMIUEAZSA-N -1 1 292.341 2.640 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C/c1ccc(N2CCCC2)cc1 ZINC000001175528 296359830 /nfs/dbraw/zinc/35/98/30/296359830.db2.gz GVOAQAWEVWVUNU-FMIVXFBMSA-N -1 1 290.413 2.776 50 10 CFCAMM CC(NCc1ccccc1Cl)=C1SC(=S)[N-]C1=O ZINC000100095404 375613345 /nfs/dbraw/zinc/61/33/45/375613345.db2.gz SPTSVOCJBDXNLW-YFHOEESVSA-N -1 1 298.820 2.809 50 10 CFCAMM Cc1csc(SCC(=O)c2ccc([O-])c(O)c2)n1 ZINC000007195813 170270962 /nfs/dbraw/zinc/27/09/62/170270962.db2.gz CECFALDUTFHMSM-UHFFFAOYSA-N -1 1 281.358 2.838 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C\c1cc2ccccc2o1 ZINC000009950494 170391451 /nfs/dbraw/zinc/39/14/51/170391451.db2.gz MCIXPJLOMAXCER-POHAHGRESA-N -1 1 261.327 2.922 50 10 CFCAMM CCOc1cc2c(cc1[O-])C(=O)c1ccccc1C2=O ZINC000004568222 276371625 /nfs/dbraw/zinc/37/16/25/276371625.db2.gz KYXXGIZOMUAQCD-UHFFFAOYSA-N -1 1 268.268 2.566 50 10 CFCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000001236992 371662490 /nfs/dbraw/zinc/66/24/90/371662490.db2.gz XVAIHVYMCLRIOV-POHAHGRESA-N -1 1 281.358 2.604 50 10 CFCAMM CC(NCc1ccc(Cl)cc1)=C1SC(=S)[N-]C1=O ZINC000100095419 375613535 /nfs/dbraw/zinc/61/35/35/375613535.db2.gz KLNRGZYLADRMHW-YFHOEESVSA-N -1 1 298.820 2.809 50 10 CFCAMM CC(=O)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103567441 375754444 /nfs/dbraw/zinc/75/44/44/375754444.db2.gz IBDVNNAPRVBIRI-DHZHZOJOSA-N -1 1 273.317 2.851 50 10 CFCAMM CC(NCc1ccccc1Cl)=C1SC(=S)[N-]C1=O ZINC000005454751 170100512 /nfs/dbraw/zinc/10/05/12/170100512.db2.gz SPTSVOCJBDXNLW-JXMROGBWSA-N -1 1 298.820 2.809 50 10 CFCAMM CN(C)c1ccc(C=CC=C2SC(=S)[N-]C2=O)cc1 ZINC000000973802 276881416 /nfs/dbraw/zinc/88/14/16/276881416.db2.gz NUIRQBZFPKGTRR-ZDHPXMGNSA-N -1 1 290.413 2.798 50 10 CFCAMM COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1O ZINC000000039288 371514193 /nfs/dbraw/zinc/51/41/93/371514193.db2.gz ZTHLHHDJRXJGRX-UHFFFAOYSA-N -1 1 284.267 2.880 50 10 biogenic,in-vitro CFCAMM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1O ZINC000000039288 371514202 /nfs/dbraw/zinc/51/42/02/371514202.db2.gz ZTHLHHDJRXJGRX-UHFFFAOYSA-N -1 1 284.267 2.880 50 10 biogenic,in-vitro CFCAMM CCc1ccc(C=C2SC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000003518652 371806303 /nfs/dbraw/zinc/80/63/03/371806303.db2.gz APQRZCDFNZPSNJ-POHAHGRESA-N -1 1 294.357 2.646 50 10 CFCAMM CC(NCc1cccc(Cl)c1)=C1SC(=S)[N-]C1=O ZINC000100095410 375613147 /nfs/dbraw/zinc/61/31/47/375613147.db2.gz KURYGWBSXXRSOP-YFHOEESVSA-N -1 1 298.820 2.809 50 10 CFCAMM CN(C)c1cccc(Cl)c1C=C1SC(=S)[N-]C1=O ZINC000255961366 348304967 /nfs/dbraw/zinc/30/49/67/348304967.db2.gz VFACDNBSPKPYFV-POHAHGRESA-N -1 1 298.820 2.895 50 10 CFCAMM CCN(C)c1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000001001227 371656571 /nfs/dbraw/zinc/65/65/71/371656571.db2.gz WEQLUFZDSLWTAO-DHZHZOJOSA-N -1 1 278.402 2.632 50 10 CFCAMM COC(=O)c1ccc(C=C2SC(=O)[N-]C2=S)cc1 ZINC000005032628 170058731 /nfs/dbraw/zinc/05/87/31/170058731.db2.gz YQEWVSSEEWAWFP-RMKNXTFCSA-N -1 1 279.342 2.598 50 10 CFCAMM CC(=O)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000004106398 371833302 /nfs/dbraw/zinc/83/33/02/371833302.db2.gz HKHCIEHUYXZTHL-POHAHGRESA-N -1 1 279.342 2.512 50 10 CFCAMM C[C@H]1Oc2ccccc2C=C1C=C1SC(=S)[N-]C1=O ZINC000005033143 280080786 /nfs/dbraw/zinc/08/07/86/280080786.db2.gz CLEBEOWBQWHQNG-HLPMDPMVSA-N -1 1 289.381 2.883 50 10 CFCAMM O=C1[N-]C(=S)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000005488384 280281063 /nfs/dbraw/zinc/28/10/63/280281063.db2.gz BAAVAAUJBBZLNM-WTKPLQERSA-N -1 1 265.315 2.540 50 10 CFCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/C=C\c1ccccc1 ZINC000033396148 372493174 /nfs/dbraw/zinc/49/31/74/372493174.db2.gz SKSMGGZDZVNZLE-YTLDOUCOSA-N -1 1 290.322 2.704 50 10 CFCAMM Cc1ncc(CN(C)Cc2cc([N+](=O)[O-])ccc2[O-])s1 ZINC000069589591 374076826 /nfs/dbraw/zinc/07/68/26/374076826.db2.gz QIWVUVIOKSJUMP-UHFFFAOYSA-N -1 1 293.348 2.697 50 10 CFCAMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000013556347 372032408 /nfs/dbraw/zinc/03/24/08/372032408.db2.gz QIXJUMOJAZGOCD-XFFZJAGNSA-N -1 1 295.385 2.583 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C\C=C\c1cccs1 ZINC000019851348 296359748 /nfs/dbraw/zinc/35/97/48/296359748.db2.gz FUEBOGRXADAKBX-ZWGQKFFPSA-N -1 1 253.373 2.793 50 10 CFCAMM Cc1ccc(N2[N-]C(=O)/C(=C/c3cccs3)C2=O)cc1C ZINC000006173820 170180475 /nfs/dbraw/zinc/18/04/75/170180475.db2.gz JIXMRJVNOQHYKD-ZROIWOOFSA-N -1 1 298.367 2.826 50 10 CFCAMM COc1ccc(C=CC=C2SC(=S)[N-]C2=O)cc1 ZINC000001210137 277398914 /nfs/dbraw/zinc/39/89/14/277398914.db2.gz DZJNBSVRWKLBRF-ICKRUQPGSA-N -1 1 277.370 2.740 50 10 CFCAMM O=C1[N-]C(=S)C(=Cc2ccc3c(c2)OCO3)S1 ZINC000005032631 280281118 /nfs/dbraw/zinc/28/11/18/280281118.db2.gz BAAVAAUJBBZLNM-RUDMXATFSA-N -1 1 265.315 2.540 50 10 CFCAMM O=C1[N-]C(=S)S/C1=C/c1csc(Cl)c1 ZINC000005713189 296359836 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ZINC000004997540 371878940 /nfs/dbraw/zinc/87/89/40/371878940.db2.gz MRGLUMJTMIZADO-WJDWOHSUSA-N -1 1 292.338 2.765 50 10 CFCAMM C[C@H]1Nc2ccccc2[C@H]1C=C1SC(=S)[N-]C1=O ZINC000017007622 393481579 /nfs/dbraw/zinc/48/15/79/393481579.db2.gz JXBGQGJBAFNIKX-DLCSBVNLSA-N -1 1 276.386 2.616 50 10 CFCAMM COc1ccc(C=C2SC(=O)[N-]C2=S)cc1 ZINC000013658668 277399210 /nfs/dbraw/zinc/39/92/10/277399210.db2.gz IEEHZFBXMTTZLA-TWGQIWQCSA-N -1 1 251.332 2.820 50 10 CFCAMM O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1O ZINC000020518768 372239943 /nfs/dbraw/zinc/23/99/43/372239943.db2.gz TZZIAOCMNWAYIC-CQSZACIVSA-N -1 1 277.260 2.648 50 10 CFCAMM O=[P@@H]([O-])[C@@H](NCc1ccccc1)c1ccccc1O ZINC000020518768 372239953 /nfs/dbraw/zinc/23/99/53/372239953.db2.gz TZZIAOCMNWAYIC-CQSZACIVSA-N -1 1 277.260 2.648 50 10 CFCAMM O=c1cc(-c2ccccc2)c2cc(O)c([O-])cc2o1 ZINC000000186764 371552780 /nfs/dbraw/zinc/55/27/80/371552780.db2.gz TZRNJQYCOSMOJS-UHFFFAOYSA-N -1 1 254.241 2.871 50 10 biogenic,in-vitro CFCAMM 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