smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1cccc(-c2nn[nH]n2)c1)NNc1ccccc1F ZINC000826423533 607338143 /nfs/dbraw/zinc/33/81/43/607338143.db2.gz UBTUGKWYPWQLNG-UHFFFAOYSA-N 0 0 312.308 1.692 20 50 DDGDRN N#CCc1cccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000826382450 607345785 /nfs/dbraw/zinc/34/57/85/607345785.db2.gz FPTSRBMZOUYLBP-UHFFFAOYSA-N 0 0 319.328 1.690 20 50 DDGDRN CC[NH+](CC)CCC(=O)NN=Cc1ccc(NC(=O)[O-])nc1 ZINC000827039633 603484279 /nfs/dbraw/zinc/48/42/79/603484279.db2.gz BOGIZOMMHBTFQO-UHFFFAOYSA-N 0 0 307.354 1.354 20 50 DDGDRN O=C(CCc1ccncc1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826409311 607714013 /nfs/dbraw/zinc/71/40/13/607714013.db2.gz REBURQXONBFLGC-UHFFFAOYSA-N 0 0 309.333 1.338 20 50 DDGDRN O=C(CC[C@H]1CCOC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826405286 607728225 /nfs/dbraw/zinc/72/82/25/607728225.db2.gz ANRFCVROODUFLF-JTQLQIEISA-N 0 0 302.338 1.127 20 50 DDGDRN O=C([O-])N[C@H](CC(=O)NNc1cc[nH+]cc1)Cc1ccccc1 ZINC000834125528 605814849 /nfs/dbraw/zinc/81/48/49/605814849.db2.gz GKBJVMWVTROMBV-AWEZNQCLSA-N 0 0 314.345 1.216 20 50 DDGDRN O=C(NN=Cc1ccccc1-c1nn[nH]n1)c1ccccc1O ZINC000826444640 607882310 /nfs/dbraw/zinc/88/23/10/607882310.db2.gz OGHJIHQYZDCMAE-UHFFFAOYSA-N 0 0 308.301 1.336 20 50 DDGDRN CC[C@H]1C[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)CCO1 ZINC000825182920 609164328 /nfs/dbraw/zinc/16/43/28/609164328.db2.gz MMJWNFUMMGQPRT-AAEUAGOBSA-N 0 0 316.365 1.515 20 50 DDGDRN Cc1cccnc1C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826308292 609374238 /nfs/dbraw/zinc/37/42/38/609374238.db2.gz SEGFWABILPRTMK-UHFFFAOYSA-N 0 0 307.317 1.334 20 50 DDGDRN O=C(NNc1cccc(F)c1F)c1ccc(-c2nn[nH]n2)nc1 ZINC000823281568 599491446 /nfs/dbraw/zinc/49/14/46/599491446.db2.gz VAIHSEFUDWRIKQ-UHFFFAOYSA-N 0 0 317.259 1.297 20 50 DDGDRN CN(C)c1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000825875770 607462867 /nfs/dbraw/zinc/46/28/67/607462867.db2.gz XUDLCRRVQFMQRJ-UHFFFAOYSA-N 0 0 323.360 1.690 20 50 DDGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ccc2[nH]cnc2c1 ZINC000826447097 607465297 /nfs/dbraw/zinc/46/52/97/607465297.db2.gz MTZSFXXEALCGRQ-UHFFFAOYSA-N 0 0 320.316 1.500 20 50 DDGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1ccc([N+](=O)[O-])o1 ZINC000826448990 607723641 /nfs/dbraw/zinc/72/36/41/607723641.db2.gz WNYUGCHKANFNSW-UHFFFAOYSA-N 0 0 315.249 1.125 20 50 DDGDRN C[C@@H]1CC(=NNC(=O)NCC(=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC000833586885 605587900 /nfs/dbraw/zinc/58/79/00/605587900.db2.gz HZWDTYNRBQMGAQ-GFCCVEGCSA-N 0 0 318.377 1.411 20 50 DDGDRN C=C(C)[C@@H](CC(=O)NNc1cccc(-c2nn[nH]n2)c1)OCC ZINC000823873628 607908130 /nfs/dbraw/zinc/90/81/30/607908130.db2.gz OLPFQYFKQGSSLH-CYBMUJFWSA-N 0 0 316.365 1.681 20 50 DDGDRN CC(=NNC(=O)NC1CCCC1)c1ccc(-c2nn[nH]n2)s1 ZINC000823948724 608094323 /nfs/dbraw/zinc/09/43/23/608094323.db2.gz VFBKVUZGJKSKBX-UHFFFAOYSA-N 0 0 319.394 1.894 20 50 DDGDRN CC(=NNC(=O)C1CCC1)c1ccc(-c2nn[nH]n2)cc1F ZINC000823948483 609276597 /nfs/dbraw/zinc/27/65/97/609276597.db2.gz ORYOWTFKFFBBMM-UHFFFAOYSA-N 0 0 302.313 1.646 20 50 DDGDRN CCC(C)=C(C)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825053048 609560512 /nfs/dbraw/zinc/56/05/12/609560512.db2.gz ZONTYMZBKMYORU-MDZDMXLPSA-N 0 0 314.349 1.374 20 50 DDGDRN Cc1c(Cl)cccc1NNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000826237006 607392878 /nfs/dbraw/zinc/39/28/78/607392878.db2.gz KTGKYBOAERFWIN-UHFFFAOYSA-N 0 0 317.740 1.914 20 50 DDGDRN O=C(Cc1ccccc1O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826424121 607463495 /nfs/dbraw/zinc/46/34/95/607463495.db2.gz XACARPFKKMNDQL-UHFFFAOYSA-N 0 0 310.317 1.258 20 50 DDGDRN C[C@@H]1C[C@H](NC(=O)NNC(=O)[O-])CC[N@@H+]1Cc1ccccc1 ZINC000825794895 603486114 /nfs/dbraw/zinc/48/61/14/603486114.db2.gz RQWAQMNPUNVHRP-DGCLKSJQSA-N 0 0 306.366 1.521 20 50 DDGDRN CC(C)(C)SCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824123878 607730429 /nfs/dbraw/zinc/73/04/29/607730429.db2.gz KZEKMVBCVDWDHQ-UHFFFAOYSA-N 0 0 306.395 1.842 20 50 DDGDRN O=C([O-])NCC(=O)NN=C1CCCC[C@H]1[NH+]1CCCCCC1 ZINC000834199711 605383737 /nfs/dbraw/zinc/38/37/37/605383737.db2.gz JTMXTYIEIPAIIH-CYBMUJFWSA-N 0 0 310.398 1.545 20 50 DDGDRN O=C([O-])N1CCC[C@@H](C=NNC(=O)CC[NH+]2CCCCCC2)C1 ZINC000833992949 606048128 /nfs/dbraw/zinc/04/81/28/606048128.db2.gz ODIKDOIFOGEKCO-AWEZNQCLSA-N 0 0 324.425 1.745 20 50 DDGDRN O=C(NNc1ccncc1Cl)c1ccc(-c2nn[nH]n2)s1 ZINC000823281032 606854507 /nfs/dbraw/zinc/85/45/07/606854507.db2.gz MABQWDNZUGXKOO-UHFFFAOYSA-N 0 0 321.753 1.155 20 50 DDGDRN O=C(COC1CCCC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826416657 607346074 /nfs/dbraw/zinc/34/60/74/607346074.db2.gz JDAYIERIXYHHRL-UHFFFAOYSA-N 0 0 302.338 1.269 20 50 DDGDRN COc1cccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)n1 ZINC000826214465 607350284 /nfs/dbraw/zinc/35/02/84/607350284.db2.gz MPQKHPNCHVYHMP-UHFFFAOYSA-N 0 0 311.305 1.027 20 50 DDGDRN COc1csc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000826221398 607350288 /nfs/dbraw/zinc/35/02/88/607350288.db2.gz CVIQCUWSVNNTQE-UHFFFAOYSA-N 0 0 316.346 1.694 20 50 DDGDRN C=CCCO[C@H](C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823899538 607351196 /nfs/dbraw/zinc/35/11/96/607351196.db2.gz XRAMWRDXXNCODU-SNVBAGLBSA-N 0 0 302.338 1.291 20 50 DDGDRN Cn1nc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)cc1C1CC1 ZINC000826365945 607354187 /nfs/dbraw/zinc/35/41/87/607354187.db2.gz LLASQJJIKXKMMK-UHFFFAOYSA-N 0 0 324.348 1.235 20 50 DDGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1n[nH]c2c1CCCC2 ZINC000826448286 607722920 /nfs/dbraw/zinc/72/29/20/607722920.db2.gz PJESKUIAKVXPIU-UHFFFAOYSA-N 0 0 324.348 1.226 20 50 DDGDRN N#Cc1cccc(NNC(=O)c2cc(-c3nn[nH]n3)cs2)c1 ZINC000826387173 607724668 /nfs/dbraw/zinc/72/46/68/607724668.db2.gz JJSZJWNAUKIYKH-UHFFFAOYSA-N 0 0 311.330 1.557 20 50 DDGDRN CC(C)C[C@H](C)NC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824228136 607782117 /nfs/dbraw/zinc/78/21/17/607782117.db2.gz FLDJBDAKYUONRD-JTQLQIEISA-N 0 0 303.370 1.927 20 50 DDGDRN Cc1cnc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c(C)c1 ZINC000826317374 609165338 /nfs/dbraw/zinc/16/53/38/609165338.db2.gz ALJUMANOGLLBKV-UHFFFAOYSA-N 0 0 309.333 1.635 20 50 DDGDRN CCc1ncsc1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825755187 607561311 /nfs/dbraw/zinc/56/13/11/607561311.db2.gz RHKQCQZLMKYGJT-UHFFFAOYSA-N 0 0 315.362 1.643 20 50 DDGDRN Cc1nc(NC(=O)NNc2ccc(-c3nn[nH]n3)cc2)oc1C ZINC000826327141 607672566 /nfs/dbraw/zinc/67/25/66/607672566.db2.gz UMCQMMOXQTXNPH-UHFFFAOYSA-N 0 0 314.309 1.620 20 50 DDGDRN CS[C@@H](C)CNC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826226364 607782621 /nfs/dbraw/zinc/78/26/21/607782621.db2.gz YFZVKRPAHPINLW-QMMMGPOBSA-N 0 0 307.383 1.244 20 50 DDGDRN O=C(NN=C1CCCOCC1)c1cccc(-c2nn[nH]n2)c1 ZINC000826444895 608884812 /nfs/dbraw/zinc/88/48/12/608884812.db2.gz YQECFYFPGQRFHJ-UHFFFAOYSA-N 0 0 300.322 1.153 20 50 DDGDRN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NN(C)c1ccccc1 ZINC000826249033 607453932 /nfs/dbraw/zinc/45/39/32/607453932.db2.gz INYWJUMQAZISEF-UHFFFAOYSA-N 0 0 308.345 1.956 20 50 DDGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1ccc2c(c1)COC2 ZINC000826448742 607714772 /nfs/dbraw/zinc/71/47/72/607714772.db2.gz JHNSYEQXFKQUAO-UHFFFAOYSA-N 0 0 322.328 1.654 20 50 DDGDRN Cn1ncc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)c1C1CC1 ZINC000826366088 607724491 /nfs/dbraw/zinc/72/44/91/607724491.db2.gz RORFWGGXNOGRGC-UHFFFAOYSA-N 0 0 324.348 1.235 20 50 DDGDRN N#Cc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000826384132 607728255 /nfs/dbraw/zinc/72/82/55/607728255.db2.gz HZXAMLDUYFUABN-UHFFFAOYSA-N 0 0 305.301 1.495 20 50 DDGDRN O=C(Cc1cccs1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826423695 607731697 /nfs/dbraw/zinc/73/16/97/607731697.db2.gz BJMQNCCLYGFRHT-UHFFFAOYSA-N 0 0 300.347 1.614 20 50 DDGDRN Cc1cccc(OCC(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000826300429 607731709 /nfs/dbraw/zinc/73/17/09/607731709.db2.gz UURRJPITMKFNKJ-UHFFFAOYSA-N 0 0 324.344 1.697 20 50 DDGDRN C[C@H]1C[C@@H](NC(=O)NNc2cccc(C(=O)[O-])c2)CC[N@@H+]1C ZINC000833600894 605743876 /nfs/dbraw/zinc/74/38/76/605743876.db2.gz OFKIHYHESNNIHX-JQWIXIFHSA-N 0 0 306.366 1.494 20 50 DDGDRN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)C(C)(C)C[NH+](C)C ZINC000833520803 605746395 /nfs/dbraw/zinc/74/63/95/605746395.db2.gz IFPVVWOLMIBGPB-LLVKDONJSA-N 0 0 322.409 1.987 20 50 DDGDRN Cc1cc(C=NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c(C)o1 ZINC000826266274 608473653 /nfs/dbraw/zinc/47/36/53/608473653.db2.gz JJRBXQTYDASPLF-UHFFFAOYSA-N 0 0 310.317 1.840 20 50 DDGDRN CC(CCn1cccn1)=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824413019 609159504 /nfs/dbraw/zinc/15/95/04/609159504.db2.gz IKCZGPLBHSNIAP-UHFFFAOYSA-N 0 0 324.348 1.259 20 50 DDGDRN O=C(C=Cc1ccccc1-c1nn[nH]n1)NNc1ccccn1 ZINC000826402324 609262831 /nfs/dbraw/zinc/26/28/31/609262831.db2.gz RABRVBYGAZEFQW-CMDGGOBGSA-N 0 0 307.317 1.418 20 50 DDGDRN O=C(Cc1cccc(-c2nn[nH]n2)c1)NNc1ccnc(F)c1 ZINC000826423252 609301335 /nfs/dbraw/zinc/30/13/35/609301335.db2.gz GAEPPIZGJBXDMJ-UHFFFAOYSA-N 0 0 313.296 1.087 20 50 DDGDRN Cc1ccc(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)s1 ZINC000826286683 607354157 /nfs/dbraw/zinc/35/41/57/607354157.db2.gz LZAYGGKADZPTLI-UHFFFAOYSA-N 0 0 314.374 1.922 20 50 DDGDRN C[C@H]1CC[C@@H](CCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)O1 ZINC000824906208 607350188 /nfs/dbraw/zinc/35/01/88/607350188.db2.gz BAOPHAACCDBLQL-GWCFXTLKSA-N 0 0 316.365 1.658 20 50 DDGDRN C[C@H]1CC[C@@H](CCC(=O)NNc2cccc(-c3nn[nH]n3)c2)O1 ZINC000824910975 607727991 /nfs/dbraw/zinc/72/79/91/607727991.db2.gz ZSSZXPLZTIBELC-GWCFXTLKSA-N 0 0 316.365 1.658 20 50 DDGDRN O=C(CCc1nccs1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826408975 607728472 /nfs/dbraw/zinc/72/84/72/607728472.db2.gz CQVZLTUXADDQLB-UHFFFAOYSA-N 0 0 315.362 1.399 20 50 DDGDRN O=C([O-])N[C@@H]1CCCCCC[C@H]1C(=O)NNc1cc[nH+]cc1 ZINC000834187360 605815713 /nfs/dbraw/zinc/81/57/13/605815713.db2.gz XRKVEGWWKGGEFN-CHWSQXEVSA-N 0 0 306.366 1.553 20 50 DDGDRN O=C(CN(C(=O)[O-])C1CC1)NNc1cc[nH+]c2ccccc12 ZINC000834001511 605989475 /nfs/dbraw/zinc/98/94/75/605989475.db2.gz MBIIJFHKQGHEIE-UHFFFAOYSA-N 0 0 300.318 1.242 20 50 DDGDRN O=C(NN=C1CCCOCC1)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444487 608884264 /nfs/dbraw/zinc/88/42/64/608884264.db2.gz IWJNSEWUIMHYNE-UHFFFAOYSA-N 0 0 300.322 1.153 20 50 DDGDRN CCSCCC=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825674705 609277839 /nfs/dbraw/zinc/27/78/39/609277839.db2.gz QTNKOAZJZXRGOU-UHFFFAOYSA-N 0 0 304.379 1.726 20 50 DDGDRN O=C(CC1(O)CCCCC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826403853 607341121 /nfs/dbraw/zinc/34/11/21/607341121.db2.gz GCOXOYKSQKGRDJ-UHFFFAOYSA-N 0 0 316.365 1.395 20 50 DDGDRN CN(C)c1ncccc1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825888306 607342862 /nfs/dbraw/zinc/34/28/62/607342862.db2.gz QEXXVKYAOPBGEC-UHFFFAOYSA-N 0 0 324.348 1.085 20 50 DDGDRN C[C@@H](C[NH+]1CCCCC1)C(=O)NN=Cc1ccc(C(=O)[O-])[nH]1 ZINC000827454886 601336333 /nfs/dbraw/zinc/33/63/33/601336333.db2.gz HXSZYWPGUMMKTO-NSHDSACASA-N 0 0 306.366 1.285 20 50 DDGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cnn2c1CCCC2 ZINC000826447631 607569972 /nfs/dbraw/zinc/56/99/72/607569972.db2.gz OOBQQUXSIZRRNW-UHFFFAOYSA-N 0 0 324.348 1.156 20 50 DDGDRN Cc1c(Cl)cccc1NNC(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826237145 607756189 /nfs/dbraw/zinc/75/61/89/607756189.db2.gz PTMDAJHMHDCOGV-UHFFFAOYSA-N 0 0 317.740 1.914 20 50 DDGDRN Cc1cnc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)c(C)c1 ZINC000826318067 609165407 /nfs/dbraw/zinc/16/54/07/609165407.db2.gz UTGACDCPWBTJEJ-UHFFFAOYSA-N 0 0 309.333 1.635 20 50 DDGDRN O=C(COCc1ccccc1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826416463 607355350 /nfs/dbraw/zinc/35/53/50/607355350.db2.gz APZXGAXOENMFAR-UHFFFAOYSA-N 0 0 324.344 1.527 20 50 DDGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cc(F)ccc1O ZINC000826447279 607465145 /nfs/dbraw/zinc/46/51/45/607465145.db2.gz XVRZHEHUIKXXLU-UHFFFAOYSA-N 0 0 314.280 1.468 20 50 DDGDRN C[C@@H](C[NH+]1CCC(C)CC1)C(=O)NN=Cc1ccc(C(=O)[O-])[nH]1 ZINC000828289858 601336457 /nfs/dbraw/zinc/33/64/57/601336457.db2.gz OBNUDNIFJXVDFR-LBPRGKRZSA-N 0 0 320.393 1.531 20 50 DDGDRN CCc1ncsc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825755315 607561205 /nfs/dbraw/zinc/56/12/05/607561205.db2.gz SVXHSZCNHDGKSX-UHFFFAOYSA-N 0 0 315.362 1.643 20 50 DDGDRN 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