smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CCC(=O)NCC(C)(C)CN(C)C(=O)C(F)C(F)(F)F ZINC001571793765 1087129243 /nfs/dbraw/zinc/12/92/43/1087129243.db2.gz LTABWKYDFZWESX-LBPRGKRZSA-N 0 2 340.361 2.844 10 30 EFEELN C=C(C)CCC(=O)NCC(C)(C)CN(C)C(=O)[C@H](F)C(F)(F)F ZINC001571793765 1087129245 /nfs/dbraw/zinc/12/92/45/1087129245.db2.gz LTABWKYDFZWESX-LBPRGKRZSA-N 0 2 340.361 2.844 10 30 EFEELN C=C(C)CCC(=O)NCC(C)(C)CN(C)C(=O)C(F)C(F)(F)F ZINC001571793764 1087129266 /nfs/dbraw/zinc/12/92/66/1087129266.db2.gz LTABWKYDFZWESX-GFCCVEGCSA-N 0 2 340.361 2.844 10 30 EFEELN C=C(C)CCC(=O)NCC(C)(C)CN(C)C(=O)[C@@H](F)C(F)(F)F ZINC001571793764 1087129268 /nfs/dbraw/zinc/12/92/68/1087129268.db2.gz LTABWKYDFZWESX-GFCCVEGCSA-N 0 2 340.361 2.844 10 30 EFEELN C=CCCCC(=O)N[C@H]1CN(C(=O)C(F)C(F)(F)F)CC1(C)C ZINC001571987435 1087246811 /nfs/dbraw/zinc/24/68/11/1087246811.db2.gz MYHULNGBOGILLR-CMPLNLGQSA-N 0 2 338.345 2.596 10 30 EFEELN C=CCCCC(=O)N[C@H]1CN(C(=O)[C@@H](F)C(F)(F)F)CC1(C)C ZINC001571987435 1087246816 /nfs/dbraw/zinc/24/68/16/1087246816.db2.gz MYHULNGBOGILLR-CMPLNLGQSA-N 0 2 338.345 2.596 10 30 EFEELN C=C(C)C(C)(C)C(=O)NC[C@H]1C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001572055618 1087286041 /nfs/dbraw/zinc/28/60/41/1087286041.db2.gz QZGAPBWJHCYXHQ-DCAQKATOSA-N 0 2 338.345 2.500 10 30 EFEELN C=C(C)C(C)(C)C(=O)NC[C@H]1C[C@H](NC(=O)[C@H](F)C(F)(F)F)C1 ZINC001572055618 1087286045 /nfs/dbraw/zinc/28/60/45/1087286045.db2.gz QZGAPBWJHCYXHQ-DCAQKATOSA-N 0 2 338.345 2.500 10 30 EFEELN C=CCCCC(=O)NC[C@H]1CC[C@@H](NC(=O)C(F)C(F)(F)F)C1 ZINC001573194325 1087707081 /nfs/dbraw/zinc/70/70/81/1087707081.db2.gz SMVJLAQRQRQAGA-DMDPSCGWSA-N 0 2 338.345 2.644 10 30 EFEELN C=CCCCC(=O)NC[C@H]1CC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC001573194325 1087707088 /nfs/dbraw/zinc/70/70/88/1087707088.db2.gz SMVJLAQRQRQAGA-DMDPSCGWSA-N 0 2 338.345 2.644 10 30 EFEELN C=C[C@](C)(CC)C(=O)NC1CCN(C(=O)C(F)C(F)(F)F)CC1 ZINC001576417689 1089212021 /nfs/dbraw/zinc/21/20/21/1089212021.db2.gz GYVCXRTUQLYQTF-BXUZGUMPSA-N 0 2 338.345 2.596 10 30 EFEELN C=C[C@](C)(CC)C(=O)NC1CCN(C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001576417689 1089212031 /nfs/dbraw/zinc/21/20/31/1089212031.db2.gz GYVCXRTUQLYQTF-BXUZGUMPSA-N 0 2 338.345 2.596 10 30 EFEELN C=C(C)C(C)(C)C(=O)NCCN(C(=O)C(F)C(F)(F)F)C1CC1 ZINC001581504354 1091161789 /nfs/dbraw/zinc/16/17/89/1091161789.db2.gz GTAJROWJFVCRBA-LLVKDONJSA-N 0 2 338.345 2.596 10 30 EFEELN C=C(C)C(C)(C)C(=O)NCCN(C(=O)[C@@H](F)C(F)(F)F)C1CC1 ZINC001581504354 1091161800 /nfs/dbraw/zinc/16/18/00/1091161800.db2.gz GTAJROWJFVCRBA-LLVKDONJSA-N 0 2 338.345 2.596 10 30 EFEELN C=CC(C)(C)C(=O)NC1(CNC(=O)C(F)C(F)(F)F)CCCC1 ZINC001582850727 1091706981 /nfs/dbraw/zinc/70/69/81/1091706981.db2.gz XFWYFSTVCNFCFE-JTQLQIEISA-N 0 2 338.345 2.644 10 30 EFEELN C=CC(C)(C)C(=O)NC1(CNC(=O)[C@H](F)C(F)(F)F)CCCC1 ZINC001582850727 1091706993 /nfs/dbraw/zinc/70/69/93/1091706993.db2.gz XFWYFSTVCNFCFE-JTQLQIEISA-N 0 2 338.345 2.644 10 30 EFEELN COc1ccc2cc(NC(=O)c3[nH]c(=O)c(C#N)cc3C)ccc2n1 ZINC001584585856 1092211189 /nfs/dbraw/zinc/21/11/89/1092211189.db2.gz QRERAIDTZWYYFW-UHFFFAOYSA-N 0 2 334.335 2.776 10 30 EFEELN C=C[C@H](C(=O)N[C@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1)c1ccccc1 ZINC001648700068 1092255289 /nfs/dbraw/zinc/25/52/89/1092255289.db2.gz NVOWGHMOYXQKNT-DLBZAZTESA-N 0 2 348.406 2.880 10 30 EFEELN C=CCC(C)(C)C(=O)N(C)[C@H]1CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001283385578 1092594459 /nfs/dbraw/zinc/59/44/59/1092594459.db2.gz VEYQDLWDMUJBNV-WDEREUQCSA-N 0 2 338.345 2.548 10 30 EFEELN C=CCC(C)(C)C(=O)N(C)[C@H]1CCN(C(=O)[C@@H](F)C(F)(F)F)C1 ZINC001283385578 1092594478 /nfs/dbraw/zinc/59/44/78/1092594478.db2.gz VEYQDLWDMUJBNV-WDEREUQCSA-N 0 2 338.345 2.548 10 30 EFEELN C=CCCCC(=O)NC[C@@]1(C)CCN(C(=O)C(F)C(F)(F)F)C1 ZINC001586003278 1092650509 /nfs/dbraw/zinc/65/05/09/1092650509.db2.gz RZMSTMPHTHAMQQ-GXTWGEPZSA-N 0 2 338.345 2.598 10 30 EFEELN C=CCCCC(=O)NC[C@@]1(C)CCN(C(=O)[C@H](F)C(F)(F)F)C1 ZINC001586003278 1092650511 /nfs/dbraw/zinc/65/05/11/1092650511.db2.gz RZMSTMPHTHAMQQ-GXTWGEPZSA-N 0 2 338.345 2.598 10 30 EFEELN C=C/C=C/CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CC=C)c2=O ZINC001593677111 1094407225 /nfs/dbraw/zinc/40/72/25/1094407225.db2.gz PIHHMUKFZOBLMO-AATRIKPKSA-N 0 2 341.436 2.733 10 30 EFEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc2nc(N(C)C)ccc2c1 ZINC001597762834 1094620538 /nfs/dbraw/zinc/62/05/38/1094620538.db2.gz NNKSCDJYDOTQBK-UHFFFAOYSA-N 0 2 347.378 2.834 10 30 EFEELN C=CC(C)(C)CC(=O)NCC[C@@H](C)NC(=O)C(F)C(F)(F)F ZINC001284431288 1097946351 /nfs/dbraw/zinc/94/63/51/1097946351.db2.gz IZACMDYVWVAIIZ-MWLCHTKSSA-N 0 2 326.334 2.500 10 30 EFEELN C=CC(C)(C)CC(=O)NCC[C@@H](C)NC(=O)[C@@H](F)C(F)(F)F ZINC001284431288 1097946358 /nfs/dbraw/zinc/94/63/58/1097946358.db2.gz IZACMDYVWVAIIZ-MWLCHTKSSA-N 0 2 326.334 2.500 10 30 EFEELN C=C[C@H](CC)CC(=O)NCCN(C(=O)C(F)C(F)(F)F)C1CC1 ZINC001284746728 1098570692 /nfs/dbraw/zinc/57/06/92/1098570692.db2.gz NGPJQYNZLICASE-MFKMUULPSA-N 0 2 338.345 2.596 10 30 EFEELN C=C[C@H](CC)CC(=O)NCCN(C(=O)[C@H](F)C(F)(F)F)C1CC1 ZINC001284746728 1098570700 /nfs/dbraw/zinc/57/07/00/1098570700.db2.gz NGPJQYNZLICASE-MFKMUULPSA-N 0 2 338.345 2.596 10 30 EFEELN C=C(Cl)CN1CC[C@@H](N(CCC)C(=O)C(F)C(F)(F)F)C1 ZINC001481401324 1099623436 /nfs/dbraw/zinc/62/34/36/1099623436.db2.gz WFRGRAGSJFKEJL-MNOVXSKESA-N 0 2 330.753 2.952 10 30 EFEELN C=C(Cl)CN1CC[C@@H](N(CCC)C(=O)C(F)C(F)(F)F)C1 ZINC001481401323 1099623559 /nfs/dbraw/zinc/62/35/59/1099623559.db2.gz WFRGRAGSJFKEJL-GHMZBOCLSA-N 0 2 330.753 2.952 10 30 EFEELN Cc1ccccc1-c1cc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)n[nH]1 ZINC001632725657 1100496326 /nfs/dbraw/zinc/49/63/26/1100496326.db2.gz JKXIYBFEJKXBNS-UHFFFAOYSA-N 0 2 333.351 2.918 10 30 EFEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1nc2ccc(Cl)nc2s1 ZINC001634372589 1100604932 /nfs/dbraw/zinc/60/49/32/1100604932.db2.gz LZMVUQYAZFZTQH-UHFFFAOYSA-N 0 2 345.771 2.878 10 30 EFEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1nc2ccccc2n1C1CC1 ZINC001636525480 1100724398 /nfs/dbraw/zinc/72/43/98/1100724398.db2.gz BROUSNUYAAQMAV-UHFFFAOYSA-N 0 2 333.351 2.904 10 30 EFEELN Cc1ccccc1Oc1cccc(Nc2[nH]c(=O)n(C)c(=O)c2C#N)c1 ZINC001643256392 1101285012 /nfs/dbraw/zinc/28/50/12/1101285012.db2.gz NYLVOMYXJUXDLN-UHFFFAOYSA-N 0 2 348.362 2.790 10 30 EFEELN CC(C)(C)[C@](C)(C#N)NS(=O)(=O)c1onc(C2CC2)c1Cl ZINC000906062683 1103873782 /nfs/dbraw/zinc/87/37/82/1103873782.db2.gz SDDVLRRMRYIHMB-ZDUSSCGKSA-N 0 2 331.825 2.812 10 30 EFEELN C=CCCCC(=O)N1C[C@@H](NC(=O)C(F)C(F)(F)F)C(C)(C)C1 ZINC001678799324 1107303426 /nfs/dbraw/zinc/30/34/26/1107303426.db2.gz OXTGXMLUPQEAGW-PWSUYJOCSA-N 0 2 338.345 2.596 10 30 EFEELN C=CCCCC(=O)N1C[C@@H](NC(=O)[C@H](F)C(F)(F)F)C(C)(C)C1 ZINC001678799324 1107303439 /nfs/dbraw/zinc/30/34/39/1107303439.db2.gz OXTGXMLUPQEAGW-PWSUYJOCSA-N 0 2 338.345 2.596 10 30 EFEELN C=C1CC(C)(C(=O)N[C@H](C)CCCNC(=O)C(F)C(F)(F)F)C1 ZINC001679477291 1107590732 /nfs/dbraw/zinc/59/07/32/1107590732.db2.gz PKQJIKPOTDDPQC-MNOVXSKESA-N 0 2 338.345 2.644 10 30 EFEELN C=C1CC(C)(C(=O)N[C@H](C)CCCNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001679477291 1107590742 /nfs/dbraw/zinc/59/07/42/1107590742.db2.gz PKQJIKPOTDDPQC-MNOVXSKESA-N 0 2 338.345 2.644 10 30 EFEELN C=CCCCC(=O)NC[C@@H](C1CC1)N(C)C(=O)C(F)C(F)(F)F ZINC001679823903 1107704392 /nfs/dbraw/zinc/70/43/92/1107704392.db2.gz DRNBRZRIUSDYAG-AAEUAGOBSA-N 0 2 338.345 2.596 10 30 EFEELN C=CCCCC(=O)NC[C@@H](C1CC1)N(C)C(=O)[C@H](F)C(F)(F)F ZINC001679823903 1107704412 /nfs/dbraw/zinc/70/44/12/1107704412.db2.gz DRNBRZRIUSDYAG-AAEUAGOBSA-N 0 2 338.345 2.596 10 30 EFEELN Cc1ccccc1N=C1SC(CC(=O)NC2CC2)C(=O)N1C1CC1 ZINC000914540116 1111248212 /nfs/dbraw/zinc/24/82/12/1111248212.db2.gz PMSGMNAQLVAUKL-OAHLLOKOSA-N 0 2 343.452 2.758 10 30 EFEELN Cc1ccccc1N=C1S[C@H](CC(=O)NC2CC2)C(=O)N1C1CC1 ZINC000914540116 1111248216 /nfs/dbraw/zinc/24/82/16/1111248216.db2.gz PMSGMNAQLVAUKL-OAHLLOKOSA-N 0 2 343.452 2.758 10 30 EFEELN C=C(Cl)C[NH2+]C[C@@H](C1CC1)N(C)C(=O)C(C)(C)n1c[nH+]c(C)c1 ZINC001485815991 1119235865 /nfs/dbraw/zinc/23/58/65/1119235865.db2.gz OFIAEGINJONBAW-HNNXBMFYSA-N 0 2 338.883 2.506 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2cc3c(cc2C)OCO3)cc1C#N ZINC000358228670 295689323 /nfs/dbraw/zinc/68/93/23/295689323.db2.gz JVJCXGBQNGQSBN-UHFFFAOYSA-N 0 2 343.364 2.670 10 30 EFEELN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3)c2)c1 ZINC000003373548 210020796 /nfs/dbraw/zinc/02/07/96/210020796.db2.gz NSIOCDYSQPHAEW-UHFFFAOYSA-N 0 2 330.343 2.954 10 30 EFEELN C[C@@H](C#N)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000023416150 202105207 /nfs/dbraw/zinc/10/52/07/202105207.db2.gz PEKQHJVGNHJXNO-JTQLQIEISA-N 0 2 336.394 2.618 10 30 EFEELN Cn1cc(C#N)cc1C(=O)[C@H](C#N)c1nc(-c2ccncc2)cs1 ZINC000176113961 239303887 /nfs/dbraw/zinc/30/38/87/239303887.db2.gz IQXSFLNJBHTGBM-ZDUSSCGKSA-N 0 2 333.376 2.905 10 30 EFEELN Cn1cc(C#N)cc1C(O)=C(C#N)c1nc(-c2ccncc2)cs1 ZINC000176113961 239303892 /nfs/dbraw/zinc/30/38/92/239303892.db2.gz IQXSFLNJBHTGBM-ZDUSSCGKSA-N 0 2 333.376 2.905 10 30 EFEELN Cn1cc(C#N)cc1C(=O)C(C#N)c1nc(-c2ccncc2)cs1 ZINC000176113961 239303897 /nfs/dbraw/zinc/30/38/97/239303897.db2.gz IQXSFLNJBHTGBM-ZDUSSCGKSA-N 0 2 333.376 2.905 10 30 EFEELN Cc1c(C(=O)[C@@H](C#N)c2nc3c(nccc3C)[nH]2)sc2nccn12 ZINC000356439581 242069018 /nfs/dbraw/zinc/06/90/18/242069018.db2.gz YQTWFTJJBBTTIM-SNVBAGLBSA-N 0 2 336.380 2.774 10 30 EFEELN CCCCc1nnc(NS(=O)(=O)Cc2ccc(C#N)cc2)s1 ZINC000095988771 203788974 /nfs/dbraw/zinc/78/89/74/203788974.db2.gz IIPTYJGFWUPQMP-UHFFFAOYSA-N 0 2 336.442 2.694 10 30 EFEELN N#CC(C(=O)NC1CCCC1)=C(O)c1ccc(-n2cccc2)c(F)c1 ZINC000103799702 204087766 /nfs/dbraw/zinc/08/77/66/204087766.db2.gz XSKCUTUEIDLLGG-OAHLLOKOSA-N 0 2 339.370 2.998 10 30 EFEELN Cc1ncc(S(=O)(=O)Nc2cc(F)ccc2OC(C)C)cc1C#N ZINC000427208201 247329135 /nfs/dbraw/zinc/32/91/35/247329135.db2.gz BSFJTLKCANJMBX-UHFFFAOYSA-N 0 2 349.387 2.989 10 30 EFEELN Cc1nc2ccc(S(=O)(=O)Nc3ccn(CCC#N)n3)cc2s1 ZINC000427237449 247330693 /nfs/dbraw/zinc/33/06/93/247330693.db2.gz OVZYHSSCBIVBFO-UHFFFAOYSA-N 0 2 347.425 2.516 10 30 EFEELN COc1cc(SC)ccc1NS(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000427313595 247335942 /nfs/dbraw/zinc/33/59/42/247335942.db2.gz GAIKPXDLJGLNCZ-UHFFFAOYSA-N 0 2 349.437 2.793 10 30 EFEELN Cc1ncc(S(=O)(=O)Nc2nc3ccsc3s2)cc1C#N ZINC000427752031 247388965 /nfs/dbraw/zinc/38/89/65/247388965.db2.gz KIBSIWASHXXHCZ-UHFFFAOYSA-N 0 2 336.423 2.734 10 30 EFEELN N#Cc1ccc(S(=O)(=O)Nc2nc3cc(F)ccc3[nH]2)cc1F ZINC000427762587 247391010 /nfs/dbraw/zinc/39/10/10/247391010.db2.gz HPUDTHOBFPBLNF-UHFFFAOYSA-N 0 2 334.307 2.514 10 30 EFEELN Cc1cccc2sc(NS(=O)(=O)c3cnc(C)c(C#N)c3)nc21 ZINC000427774057 247392850 /nfs/dbraw/zinc/39/28/50/247392850.db2.gz OIQIRPARPSTWOC-UHFFFAOYSA-N 0 2 344.421 2.981 10 30 EFEELN Cc1ccn(-c2ccccc2NS(=O)(=O)c2ccccc2C#N)n1 ZINC000126123192 141365155 /nfs/dbraw/zinc/36/51/55/141365155.db2.gz CTTZURHVMHKHSG-UHFFFAOYSA-N 0 2 338.392 2.853 10 30 EFEELN CCCCCN(CCO)C(=O)[C@H](Oc1ccccc1C#N)C(C)C ZINC000344971347 142105526 /nfs/dbraw/zinc/10/55/26/142105526.db2.gz 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/nfs/dbraw/zinc/82/04/73/1091820473.db2.gz CFGBBCZBDLZKBB-GFCCVEGCSA-N 0 2 338.345 2.550 10 30 EFEELN C=C1CCC(C(=O)N(C)CCN(C)C(=O)[C@@H](F)C(F)(F)F)CC1 ZINC001582950483 1091820476 /nfs/dbraw/zinc/82/04/76/1091820476.db2.gz CFGBBCZBDLZKBB-GFCCVEGCSA-N 0 2 338.345 2.550 10 30 EFEELN C=C[C@H](C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(=O)[nH]1)c1ccccc1 ZINC001648700070 1092256238 /nfs/dbraw/zinc/25/62/38/1092256238.db2.gz NVOWGHMOYXQKNT-IRXDYDNUSA-N 0 2 348.406 2.880 10 30 EFEELN C=C(C)C(C)(C)C(=O)N[C@H]1C[C@H](CNC(=O)C(F)C(F)(F)F)C1 ZINC001649480192 1092525882 /nfs/dbraw/zinc/52/58/82/1092525882.db2.gz UBUDVRHYSYFWIK-DCAQKATOSA-N 0 2 338.345 2.500 10 30 EFEELN C=C(C)C(C)(C)C(=O)N[C@H]1C[C@H](CNC(=O)[C@H](F)C(F)(F)F)C1 ZINC001649480192 1092525894 /nfs/dbraw/zinc/52/58/94/1092525894.db2.gz UBUDVRHYSYFWIK-DCAQKATOSA-N 0 2 338.345 2.500 10 30 EFEELN Cc1cc(C(=O)Nc2nc(-c3c(F)cccc3F)n[nH]2)ncc1C#N ZINC001610913146 1098963377 /nfs/dbraw/zinc/96/33/77/1098963377.db2.gz DKOAHDYOPOQMOQ-UHFFFAOYSA-N 0 2 340.293 2.577 10 30 EFEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1cnn(C)c1-c1ccccc1 ZINC001636180333 1100704440 /nfs/dbraw/zinc/70/44/40/1100704440.db2.gz MTWFPWMKBOGYFX-UHFFFAOYSA-N 0 2 333.351 2.620 10 30 EFEELN C[Si](C)(C)C#CCCNC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC001640203588 1101022073 /nfs/dbraw/zinc/02/20/73/1101022073.db2.gz VGLDQTLTCBSZPY-UHFFFAOYSA-N 0 2 345.450 2.718 10 30 EFEELN Cc1cc(C#N)c(=O)[nH]c1C(=O)N(C)c1ccc2c(C)cc(=O)oc2c1 ZINC001640259766 1101030380 /nfs/dbraw/zinc/03/03/80/1101030380.db2.gz CTSQGOZYAMFRMD-UHFFFAOYSA-N 0 2 349.346 2.659 10 30 EFEELN N#Cc1cccc2[nH]cc(C(=O)Nc3cccc(-c4n[nH]c(=O)[nH]4)c3)c21 ZINC001640379110 1101040759 /nfs/dbraw/zinc/04/07/59/1101040759.db2.gz CYGUSKXVJLFSNF-UHFFFAOYSA-N 0 2 344.334 2.783 10 30 EFEELN C=CCn1c(=O)c2ccc(C(=O)NC/C=C\CC)cc2[nH]c1=S ZINC001641483196 1101141024 /nfs/dbraw/zinc/14/10/24/1101141024.db2.gz WBUAYUKDSYFKAK-WAYWQWQTSA-N 0 2 329.425 2.567 10 30 EFEELN O=C1c2cc3c(cc2OC/C1=C\c1ccc([N+](=O)[O-])c(O)c1)OCO3 ZINC000748146555 1102816918 /nfs/dbraw/zinc/81/69/18/1102816918.db2.gz JYMVHSDNIFICJC-XCVCLJGOSA-N 0 2 341.275 2.688 10 30 EFEELN O=C1c2cc3c(cc2OC/C1=C/c1ccc([N+](=O)[O-])c(O)c1)OCO3 ZINC000748146554 1102817769 /nfs/dbraw/zinc/81/77/69/1102817769.db2.gz JYMVHSDNIFICJC-KMKOMSMNSA-N 0 2 341.275 2.688 10 30 EFEELN N#C[C@H](NS(=O)(=O)c1onc(C2CC2)c1Cl)C1CCCCC1 ZINC000906062158 1103873310 /nfs/dbraw/zinc/87/33/10/1103873310.db2.gz WIJBIGHTWSTYGX-NSHDSACASA-N 0 2 343.836 2.956 10 30 EFEELN CC#CCNC(=O)C(F)(F)c1ncc(C(F)(F)F)cc1Cl ZINC000902912970 1106852309 /nfs/dbraw/zinc/85/23/09/1106852309.db2.gz ANGYONRIIKXIQU-UHFFFAOYSA-N 0 2 326.652 2.985 10 30 EFEELN CSc1sc(NS(=O)(=O)c2cccc(C#N)c2)nc1C ZINC000066254452 215028190 /nfs/dbraw/zinc/02/81/90/215028190.db2.gz TZXABYXNFBPHGW-UHFFFAOYSA-N 0 2 325.440 2.846 10 30 EFEELN Cc1csc(C(C#N)C(=O)CSc2nc(C3CC3)cc(=O)[nH]2)n1 ZINC000195083729 240203043 /nfs/dbraw/zinc/20/30/43/240203043.db2.gz SAHQBYDDZJUXSN-JTQLQIEISA-N 0 2 346.437 2.793 10 30 EFEELN Cc1csc([C@@H](C#N)C(=O)CSc2nc(C3CC3)cc(=O)[nH]2)n1 ZINC000195083729 240203051 /nfs/dbraw/zinc/20/30/51/240203051.db2.gz SAHQBYDDZJUXSN-JTQLQIEISA-N 0 2 346.437 2.793 10 30 EFEELN Cc1csc(C(C#N)C(=O)CSc2nc(C3CC3)cc(=O)[nH]2)n1 ZINC000195083740 240203117 /nfs/dbraw/zinc/20/31/17/240203117.db2.gz SAHQBYDDZJUXSN-SNVBAGLBSA-N 0 2 346.437 2.793 10 30 EFEELN Cc1csc([C@H](C#N)C(=O)CSc2nc(C3CC3)cc(=O)[nH]2)n1 ZINC000195083740 240203126 /nfs/dbraw/zinc/20/31/26/240203126.db2.gz SAHQBYDDZJUXSN-SNVBAGLBSA-N 0 2 346.437 2.793 10 30 EFEELN COCC[C@H](CO)NC(=O)N=c1[nH]cc(-c2ccccc2C)s1 ZINC000328600181 241205967 /nfs/dbraw/zinc/20/59/67/241205967.db2.gz WLWMFNBAGOXZCR-GFCCVEGCSA-N 0 2 335.429 2.842 10 30 EFEELN CSCC[C@H](C)N(C)C(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000434391526 248148949 /nfs/dbraw/zinc/14/89/49/248148949.db2.gz SJRBGHYBZWLIPC-VIFPVBQESA-N 0 2 325.459 2.594 10 30 EFEELN N#CCc1ccc(NS(=O)(=O)c2cnccc2C(F)(F)F)cc1 ZINC000442830035 250127248 /nfs/dbraw/zinc/12/72/48/250127248.db2.gz XANRRSOXCXTFBT-UHFFFAOYSA-N 0 2 341.314 2.967 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2cc3n[nH]cc3c(C)c2)cc1C#N ZINC000347590249 142240955 /nfs/dbraw/zinc/24/09/55/142240955.db2.gz SNSRZEATCUDLLV-UHFFFAOYSA-N 0 2 339.380 2.818 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)N[C@H]2CCO[C@H](CC(C)C)C2)cc1C#N ZINC000348079662 142318239 /nfs/dbraw/zinc/31/82/39/142318239.db2.gz QEONUKAXYDXJKM-QWHCGFSZSA-N 0 2 349.456 2.704 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2cc(CC(C)(C)C)[nH]n2)cc1C#N ZINC000349756559 142355337 /nfs/dbraw/zinc/35/53/37/142355337.db2.gz IHRAZMKCCDGIBV-UHFFFAOYSA-N 0 2 345.428 2.945 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NC[C@H](C)c2ncc(C)s2)cc1C#N ZINC000349858877 142369156 /nfs/dbraw/zinc/36/91/56/142369156.db2.gz SGECBHNKPFSFFI-QMMMGPOBSA-N 0 2 348.453 2.679 10 30 EFEELN N#Cc1ccc(CC(=O)N=c2nc(-c3ccsc3)[nH]s2)cc1 ZINC000344313650 145418331 /nfs/dbraw/zinc/41/83/31/145418331.db2.gz ZEUWPIBDBIQPAU-UHFFFAOYSA-N 0 2 326.406 2.741 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NC2(Cc3ccccc3)CC2)cc1C#N ZINC000356406343 147236016 /nfs/dbraw/zinc/23/60/16/147236016.db2.gz LGMUQVQDZOSNNJ-UHFFFAOYSA-N 0 2 339.420 2.886 10 30 EFEELN N#Cc1c(F)cccc1C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000376936926 151794459 /nfs/dbraw/zinc/79/44/59/151794459.db2.gz HQBGVGZUOQUJRJ-UHFFFAOYSA-N 0 2 330.369 2.952 10 30 EFEELN CC1(c2nc(=NC(=O)C3(c4cc(F)cc(C#N)c4)CC3)s[nH]2)CC1 ZINC000529696751 266984937 /nfs/dbraw/zinc/98/49/37/266984937.db2.gz LZXWPQJMAKFOLI-UHFFFAOYSA-N 0 2 342.399 2.693 10 30 EFEELN COc1cccc(-c2nc(=NC(=O)c3ccc(C#N)s3)s[nH]2)c1 ZINC000487276815 267650664 /nfs/dbraw/zinc/65/06/64/267650664.db2.gz DYVMQGVNZDQENO-UHFFFAOYSA-N 0 2 342.405 2.821 10 30 EFEELN CC(C)(C)n1cnc(=NC(=O)N[C@@H]2CCCc3cc(C#N)ccc32)[nH]1 ZINC000416991219 278582849 /nfs/dbraw/zinc/58/28/49/278582849.db2.gz XSYJTNFGFJRUMH-OAHLLOKOSA-N 0 2 338.415 2.526 10 30 EFEELN N#C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCN1C1CC1 ZINC000371327783 303162294 /nfs/dbraw/zinc/16/22/94/303162294.db2.gz OWZSSOYNNQLPTC-CYBMUJFWSA-N 0 2 326.227 2.871 10 30 EFEELN N#Cc1cc(C(=O)c2ccccc2O)cn2c(=O)c3ccccc3nc12 ZINC000007714888 303180097 /nfs/dbraw/zinc/18/00/97/303180097.db2.gz GNPBYEXDHOXBSQ-UHFFFAOYSA-N 0 2 341.326 2.656 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NCC(C)(C)C(F)(F)F)cc1C#N ZINC000549120072 318166491 /nfs/dbraw/zinc/16/64/91/318166491.db2.gz RMSMIYQDGJOKQK-UHFFFAOYSA-N 0 2 333.335 2.699 10 30 EFEELN Cc1ncc(S(=O)(=O)Nc2ccc(C3CCC3)cn2)cc1C#N ZINC000562706802 318688065 /nfs/dbraw/zinc/68/80/65/318688065.db2.gz YQTZPVCQGRUDCB-UHFFFAOYSA-N 0 2 328.397 2.725 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NC[C@@H]2CC23CCSCC3)cc1C#N ZINC000569346614 319372352 /nfs/dbraw/zinc/37/23/52/319372352.db2.gz CHYYDLKRAYEUJZ-NSHDSACASA-N 0 2 349.481 2.644 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)N2CCc3c2cccc3Cl)cc1C#N ZINC000155656856 472589367 /nfs/dbraw/zinc/58/93/67/472589367.db2.gz RISDJLWLMKMDCY-UHFFFAOYSA-N 0 2 345.811 2.825 10 30 EFEELN Cn1cc(-c2ncc(C(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)s2)cn1 ZINC000112222409 473249629 /nfs/dbraw/zinc/24/96/29/473249629.db2.gz JAOBKMXNBYBYBL-LLVKDONJSA-N 0 2 348.391 2.910 10 30 EFEELN Cn1cc(-c2ncc(C(=O)C(C#N)c3nc4ccccc4[nH]3)s2)cn1 ZINC000112222409 473249631 /nfs/dbraw/zinc/24/96/31/473249631.db2.gz JAOBKMXNBYBYBL-LLVKDONJSA-N 0 2 348.391 2.910 10 30 EFEELN CCn1nc(NC(=O)c2cc(C#N)c(SC)[nH]c2=O)cc1C1CC1 ZINC000531180291 468033925 /nfs/dbraw/zinc/03/39/25/468033925.db2.gz BXEZMSQAVYCFIL-UHFFFAOYSA-N 0 2 343.412 2.727 10 30 EFEELN C=C(C)C[C@H]1C(C)=NN(S(=O)(=O)c2ccc(Cl)cc2)C1=O ZINC000000130713 471327142 /nfs/dbraw/zinc/32/71/42/471327142.db2.gz GXJYJOFCMRDCBT-ZDUSSCGKSA-N 0 2 326.805 2.829 10 30 EFEELN C=CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000622134952 479920956 /nfs/dbraw/zinc/92/09/56/479920956.db2.gz SBVXNHJHGRUAAP-WFASDCNBSA-N 0 2 327.384 2.895 10 30 EFEELN C=CCNC(=O)CCCCCn1c(=O)c2sccc2[nH]c1=S ZINC000002925562 471427226 /nfs/dbraw/zinc/42/72/26/471427226.db2.gz DIFFLGRDBLSDQU-UHFFFAOYSA-N 0 2 337.470 2.983 10 30 EFEELN Cc1ccc(NC(=S)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000003195150 471434968 /nfs/dbraw/zinc/43/49/68/471434968.db2.gz SSYLUXGUUQGTTK-CXUHLZMHSA-N 0 2 330.369 2.929 10 30 EFEELN N#Cc1cc(C(=O)c2ccccc2O)cn(CCc2ccccc2)c1=O ZINC000003287220 471440949 /nfs/dbraw/zinc/44/09/49/471440949.db2.gz JDFNGJVGJLMFHU-UHFFFAOYSA-N 0 2 344.370 2.899 10 30 EFEELN Cc1ccccc1CC[NH2+][C@H](c1cccc(C#N)c1)[P@@](=O)([O-])O ZINC000012949467 471807665 /nfs/dbraw/zinc/80/76/65/471807665.db2.gz LFDAFMLFVDBPMM-KRWDZBQOSA-N 0 2 330.324 2.875 10 30 EFEELN Cc1ccccc1CC[NH2+][C@H](c1cccc(C#N)c1)[P@](=O)([O-])O ZINC000012949467 471807668 /nfs/dbraw/zinc/80/76/68/471807668.db2.gz LFDAFMLFVDBPMM-KRWDZBQOSA-N 0 2 330.324 2.875 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2cccc(Cl)c2O)cc1C#N ZINC000077012041 472446624 /nfs/dbraw/zinc/44/66/24/472446624.db2.gz HEZFJGMSSRDLOI-UHFFFAOYSA-N 0 2 335.772 2.992 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NCCc2ccc(F)cc2F)cc1C#N ZINC000069974386 472478393 /nfs/dbraw/zinc/47/83/93/472478393.db2.gz RCLODRYVTSUGGT-UHFFFAOYSA-N 0 2 349.362 2.631 10 30 EFEELN N#CC(C(=O)C1=NO[C@H](c2ccccc2)C1)c1nnc2n1CCCCC2 ZINC000058267298 472529911 /nfs/dbraw/zinc/52/99/11/472529911.db2.gz AJNBREJZRUERRR-ZBFHGGJFSA-N 0 2 349.394 2.698 10 30 EFEELN N#C[C@H](C(=O)C1=NO[C@H](c2ccccc2)C1)c1nnc2n1CCCCC2 ZINC000058267298 472529918 /nfs/dbraw/zinc/52/99/18/472529918.db2.gz AJNBREJZRUERRR-ZBFHGGJFSA-N 0 2 349.394 2.698 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)N2CCC(C(F)(F)F)CC2)cc1C#N ZINC000075212666 473151278 /nfs/dbraw/zinc/15/12/78/473151278.db2.gz DWQKQPMNLDVQTF-UHFFFAOYSA-N 0 2 345.346 2.795 10 30 EFEELN Cc1[nH]nc2cc(NS(=O)(=O)c3cccc(C)c3C#N)ccc12 ZINC000093909141 473161522 /nfs/dbraw/zinc/16/15/22/473161522.db2.gz HAFFFWMDRKNGGU-UHFFFAOYSA-N 0 2 326.381 2.852 10 30 EFEELN CCc1ccc(NS(=O)(=O)c2ccc(C#N)cc2[N+](=O)[O-])cc1F ZINC000151455783 473459833 /nfs/dbraw/zinc/45/98/33/473459833.db2.gz ZGWXZPWQQGGHGQ-UHFFFAOYSA-N 0 2 349.343 2.969 10 30 EFEELN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(C#N)c1C ZINC000179026454 473613944 /nfs/dbraw/zinc/61/39/44/473613944.db2.gz GAEBSKHFRQEHCX-UHFFFAOYSA-N 0 2 347.352 2.584 10 30 EFEELN CCn1nc(C)c(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c1C ZINC000172905227 473699528 /nfs/dbraw/zinc/69/95/28/473699528.db2.gz BMPVNEKTRWVZGV-UHFFFAOYSA-N 0 2 338.820 2.846 10 30 EFEELN C[C@@H](C1CC1)n1nccc1NS(=O)(=O)c1ccc(C#N)c(F)c1 ZINC000291847927 474717620 /nfs/dbraw/zinc/71/76/20/474717620.db2.gz FOBXKBUAYJJMHO-JTQLQIEISA-N 0 2 334.376 2.666 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2nc3cc(C)ccc3[nH]2)cc1C#N ZINC000344489097 474754241 /nfs/dbraw/zinc/75/42/41/474754241.db2.gz ZIRDVPSPDJAOTH-UHFFFAOYSA-N 0 2 339.380 2.818 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)Nc2nc3ccc(C)cc3[nH]2)cc1C#N ZINC000344489097 474754250 /nfs/dbraw/zinc/75/42/50/474754250.db2.gz ZIRDVPSPDJAOTH-UHFFFAOYSA-N 0 2 339.380 2.818 10 30 EFEELN N#CCCOCC[N@@H+]1CCO[C@H](c2ccc(OC(F)F)cc2)C1 ZINC000339060135 474890617 /nfs/dbraw/zinc/89/06/17/474890617.db2.gz SZGVJRRMQPOCFQ-HNNXBMFYSA-N 0 2 326.343 2.592 10 30 EFEELN CSc1[nH]c(=O)c(C(=O)NC[C@@H](SC)C(C)(C)C)cc1C#N ZINC000345281103 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