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@@H]1CCC[C@@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083216379 398385236 /nfs/dbraw/zinc/38/52/36/398385236.db2.gz GDHIMXOMQPMYSP-PELKAZGASA-N -1 1 313.760 2.612 20 50 DFGDMM C[C@H]1CCC[C@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083216388 398385598 /nfs/dbraw/zinc/38/55/98/398385598.db2.gz GDHIMXOMQPMYSP-QPUJVOFHSA-N -1 1 313.760 2.612 20 50 DFGDMM CC(C)CC(=O)N[N-]C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000010160645 398376393 /nfs/dbraw/zinc/37/63/93/398376393.db2.gz UUJUMGCVXFBFRF-UHFFFAOYSA-N -1 1 321.358 2.617 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccsc1 ZINC000822795837 606391019 /nfs/dbraw/zinc/39/10/19/606391019.db2.gz IDKPQQUOSUUQAO-WEVVVXLNSA-N -1 1 313.367 2.780 20 50 DFGDMM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)s1 ZINC000822225184 599379332 /nfs/dbraw/zinc/37/93/32/599379332.db2.gz RLHFFZVUOHAJBR-TWGQIWQCSA-N -1 1 311.326 2.620 20 50 DFGDMM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)s1 ZINC000822225184 599379331 /nfs/dbraw/zinc/37/93/31/599379331.db2.gz RLHFFZVUOHAJBR-TWGQIWQCSA-N -1 1 311.326 2.620 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2ccccc2[nH]1 ZINC000822795921 606387617 /nfs/dbraw/zinc/38/76/17/606387617.db2.gz JAIVWLTUJHBATN-VQHVLOKHSA-N -1 1 319.353 2.869 20 50 DFGDMM CCC(CC)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000820893308 606390407 /nfs/dbraw/zinc/39/04/07/606390407.db2.gz MVFCAECUILQDID-JXMROGBWSA-N -1 1 301.375 2.840 20 50 DFGDMM CCC[C@H](C)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000821008841 606392505 /nfs/dbraw/zinc/39/25/05/606392505.db2.gz MHCIVRPCUTVTKP-HZAKCSEPSA-N -1 1 301.375 2.840 20 50 DFGDMM CCO/C=C(\C#N)C(=O)Nc1ccc([O-])c(C(F)(F)F)c1 ZINC000490813293 267109379 /nfs/dbraw/zinc/10/93/79/267109379.db2.gz ORDRKHSDYXAECI-BQYQJAHWSA-N -1 1 300.236 2.793 20 50 DFGDMM O=C([O-])c1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc1 ZINC000734093492 600466347 /nfs/dbraw/zinc/46/63/47/600466347.db2.gz JBJWXUAHLIQFCB-UHFFFAOYSA-N -1 1 318.716 2.508 20 50 DFGDMM CCC[C@@H]1C[C@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083235805 398386231 /nfs/dbraw/zinc/38/62/31/398386231.db2.gz LQMCIXZXUMBBKJ-PRHODGIISA-N -1 1 313.760 2.612 20 50 DFGDMM CCCCNC(=O)/C(C#N)=C\c1cccc([O-])c1Br ZINC000491088500 267008408 /nfs/dbraw/zinc/00/84/08/267008408.db2.gz ZSDTVQRCCRFYCV-FLIBITNWSA-N -1 1 323.190 2.978 20 50 DFGDMM O=C(N[N-]C(=O)c1cc2ccccc2s1)NC1CCCC1 ZINC000065920709 398351169 /nfs/dbraw/zinc/35/11/69/398351169.db2.gz PVFRBJHNFJKJEK-UHFFFAOYSA-N -1 1 303.387 2.788 20 50 DFGDMM CCOc1cc(/C=C(\C#N)C(=O)NC2CC2)cc(Cl)c1[O-] ZINC000045299581 263985699 /nfs/dbraw/zinc/98/56/99/263985699.db2.gz QVXDALJLZRWKFO-BJMVGYQFSA-N -1 1 306.749 2.630 20 50 DFGDMM O=C([O-])c1cccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c1 ZINC000814849567 598201512 /nfs/dbraw/zinc/20/15/12/598201512.db2.gz ASNSQPLEFVTSSC-UHFFFAOYSA-N -1 1 318.716 2.508 20 50 DFGDMM Cc1cc(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)c1 ZINC000822196845 599379889 /nfs/dbraw/zinc/37/98/89/599379889.db2.gz YLZOLQCGPVJPOL-JYRVWZFOSA-N -1 1 319.324 2.866 20 50 DFGDMM Cc1cc(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)c1 ZINC000822196845 599379891 /nfs/dbraw/zinc/37/98/91/599379891.db2.gz YLZOLQCGPVJPOL-JYRVWZFOSA-N -1 1 319.324 2.866 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000822796240 606387296 /nfs/dbraw/zinc/38/72/96/606387296.db2.gz NJCYWHGNSUENLR-JXMROGBWSA-N -1 1 324.325 2.901 20 50 DFGDMM COc1cccc(C=NNC(=O)c2cc(Cl)ccc2[O-])c1O ZINC000254761398 427221585 /nfs/dbraw/zinc/22/15/85/427221585.db2.gz YHLJNSOTELEGFO-UHFFFAOYSA-N -1 1 320.732 2.524 20 50 DFGDMM Cc1cc(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)c1 ZINC000822196846 599379997 /nfs/dbraw/zinc/37/99/97/599379997.db2.gz YLZOLQCGPVJPOL-MDWZMJQESA-N -1 1 319.324 2.866 20 50 DFGDMM Cc1cc(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)c1 ZINC000822196846 599379999 /nfs/dbraw/zinc/37/99/99/599379999.db2.gz YLZOLQCGPVJPOL-MDWZMJQESA-N -1 1 319.324 2.866 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccccc1 ZINC000822796755 606387789 /nfs/dbraw/zinc/38/77/89/606387789.db2.gz XOVOHUASBGUQOG-FLIBITNWSA-N -1 1 307.338 2.718 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2ccccc2[nH]1 ZINC000822795918 606387380 /nfs/dbraw/zinc/38/73/80/606387380.db2.gz JAIVWLTUJHBATN-CLFYSBASSA-N -1 1 319.353 2.869 20 50 DFGDMM Cc1occc1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000822553509 606389278 /nfs/dbraw/zinc/38/92/78/606389278.db2.gz LXVRGWMBGISSSN-TWGQIWQCSA-N -1 1 311.326 2.620 20 50 DFGDMM CCC[C@@H](C)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000821008981 606392432 /nfs/dbraw/zinc/39/24/32/606392432.db2.gz MHCIVRPCUTVTKP-SBMLRHLQSA-N -1 1 301.375 2.840 20 50 DFGDMM Cc1c2cc(F)ccc2oc1C(=O)[N-]NC(=O)NC1CCCC1 ZINC000065920470 398351263 /nfs/dbraw/zinc/35/12/63/398351263.db2.gz AGJSETCETLBPEI-UHFFFAOYSA-N -1 1 319.336 2.767 20 50 DFGDMM CCOC(=O)N[N-]C(=O)c1cc2c(s1)-c1ccccc1OC2 ZINC000012607294 398386327 /nfs/dbraw/zinc/38/63/27/398386327.db2.gz TVRHRYUTEUYELA-UHFFFAOYSA-N -1 1 318.354 2.698 20 50 DFGDMM Cc1cccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)c1C ZINC000822284330 599379638 /nfs/dbraw/zinc/37/96/38/599379638.db2.gz OXIRJQBEZOBWSS-XYOKQWHBSA-N -1 1 319.324 2.866 20 50 DFGDMM Cc1cccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)c1C ZINC000822284330 599379640 /nfs/dbraw/zinc/37/96/40/599379640.db2.gz OXIRJQBEZOBWSS-XYOKQWHBSA-N -1 1 319.324 2.866 20 50 DFGDMM Cc1c2cccc(C)c2oc1C(=O)[N-]NC(=O)NC1CCCC1 ZINC000065919087 398351151 /nfs/dbraw/zinc/35/11/51/398351151.db2.gz NJVVCHXBZHUKLE-UHFFFAOYSA-N -1 1 315.373 2.936 20 50 DFGDMM Cc1ccsc1C(=O)C(C#N)=Cc1ccc(-c2nnn[n-]2)o1 ZINC000822379512 599379364 /nfs/dbraw/zinc/37/93/64/599379364.db2.gz PBXUUXMPXGUTMS-RMKNXTFCSA-N -1 1 311.326 2.620 20 50 DFGDMM Cc1ccsc1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)o1 ZINC000822379512 599379366 /nfs/dbraw/zinc/37/93/66/599379366.db2.gz PBXUUXMPXGUTMS-RMKNXTFCSA-N -1 1 311.326 2.620 20 50 DFGDMM CCC[C@@H](C)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000821008983 606392092 /nfs/dbraw/zinc/39/20/92/606392092.db2.gz MHCIVRPCUTVTKP-YIXGCBLDSA-N -1 1 301.375 2.840 20 50 DFGDMM O=C(C=C(C1CC1)C1CC1)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000081030404 399205196 /nfs/dbraw/zinc/20/51/96/399205196.db2.gz BJHHKUFAZBBTCY-UHFFFAOYSA-N -1 1 322.767 2.987 20 50 DFGDMM C[C@H]1CCC[C@@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083216381 398385523 /nfs/dbraw/zinc/38/55/23/398385523.db2.gz GDHIMXOMQPMYSP-UFBFGSQYSA-N -1 1 313.760 2.612 20 50 DFGDMM Cc1c(/C=C(\C#N)C(=O)Nc2cc(F)ccc2[O-])cc(C#N)n1C ZINC000179645970 267273855 /nfs/dbraw/zinc/27/38/55/267273855.db2.gz KRQSPWDZWCBBEJ-LFYBBSHMSA-N -1 1 324.315 2.596 20 50 DFGDMM N#C/C(=C\c1c(F)ccc([O-])c1F)C(=O)Nc1nccs1 ZINC000490697808 268146570 /nfs/dbraw/zinc/14/65/70/268146570.db2.gz QWKOVQBGTMYODE-FNORWQNLSA-N -1 1 307.281 2.673 20 50 DFGDMM CC(C)(C)CC(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000819906999 606389640 /nfs/dbraw/zinc/38/96/40/606389640.db2.gz KFTZCQFIBKIDRS-TWGQIWQCSA-N -1 1 301.375 2.840 20 50 DFGDMM Cc1csc(C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)n1 ZINC000822408704 606394143 /nfs/dbraw/zinc/39/41/43/606394143.db2.gz GZEPBWBSOICAGC-XBXARRHUSA-N -1 1 300.372 2.757 20 50 DFGDMM O=C([O-])NNC(=O)c1csc(-c2cccc3ccccc32)n1 ZINC000834250974 605428181 /nfs/dbraw/zinc/42/81/81/605428181.db2.gz KYKFJIKLEBFEOC-UHFFFAOYSA-N -1 1 313.338 2.876 20 50 DFGDMM O=C(N[N-]C(=O)c1cc(F)c(F)cc1Cl)NC1CCCC1 ZINC000065920996 398351036 /nfs/dbraw/zinc/35/10/36/398351036.db2.gz IPBAYXWQANDFAP-UHFFFAOYSA-N -1 1 317.723 2.505 20 50 DFGDMM CCC[C@H]1C[C@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083235806 398386017 /nfs/dbraw/zinc/38/60/17/398386017.db2.gz LQMCIXZXUMBBKJ-QPUJVOFHSA-N -1 1 313.760 2.612 20 50 DFGDMM CCCN(NC(=O)c1ccc(C#N)c([O-])c1)C(=O)OC(C)(C)C ZINC000495759234 267017551 /nfs/dbraw/zinc/01/75/51/267017551.db2.gz KHUJBCHXVBTJQR-UHFFFAOYSA-N -1 1 319.361 2.556 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)C1CCCCC1 ZINC000822795868 607121480 /nfs/dbraw/zinc/12/14/80/607121480.db2.gz IQJORVUENPLQMU-FLIBITNWSA-N -1 1 313.386 2.985 20 50 DFGDMM CCC[C@H]1C[C@@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083235804 398386245 /nfs/dbraw/zinc/38/62/45/398386245.db2.gz LQMCIXZXUMBBKJ-UFBFGSQYSA-N -1 1 313.760 2.612 20 50 DFGDMM Cc1ccsc1C(=O)C(C#N)=Cc1ccc(-c2nnn[n-]2)o1 ZINC000822379523 599379381 /nfs/dbraw/zinc/37/93/81/599379381.db2.gz PBXUUXMPXGUTMS-TWGQIWQCSA-N -1 1 311.326 2.620 20 50 DFGDMM Cc1ccsc1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)o1 ZINC000822379523 599379384 /nfs/dbraw/zinc/37/93/84/599379384.db2.gz PBXUUXMPXGUTMS-TWGQIWQCSA-N -1 1 311.326 2.620 20 50 DFGDMM C[C@@H]1CCC[C@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083216386 398385385 /nfs/dbraw/zinc/38/53/85/398385385.db2.gz GDHIMXOMQPMYSP-PRHODGIISA-N -1 1 313.760 2.612 20 50 DFGDMM CCCCNC(=O)/C(C#N)=C/c1cccc([O-])c1Br ZINC000491088494 267007635 /nfs/dbraw/zinc/00/76/35/267007635.db2.gz ZSDTVQRCCRFYCV-DHZHZOJOSA-N -1 1 323.190 2.978 20 50 DFGDMM CCOC(=O)N[N-]C(=O)c1sc(-c2ccc(F)cc2)nc1C ZINC000021772164 398414018 /nfs/dbraw/zinc/41/40/18/398414018.db2.gz SSDFQELCGSIUPU-UHFFFAOYSA-N -1 1 323.349 2.649 20 50 DFGDMM Cc1cccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)c1C ZINC000822284329 599379302 /nfs/dbraw/zinc/37/93/02/599379302.db2.gz OXIRJQBEZOBWSS-WQLSENKSSA-N -1 1 319.324 2.866 20 50 DFGDMM Cc1cccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)c1C ZINC000822284329 599379305 /nfs/dbraw/zinc/37/93/05/599379305.db2.gz OXIRJQBEZOBWSS-WQLSENKSSA-N -1 1 319.324 2.866 20 50 DFGDMM CCOc1cc(C(=O)N2CC=C(C#N)CC2)cc(Cl)c1[O-] ZINC000273898729 266308609 /nfs/dbraw/zinc/30/86/09/266308609.db2.gz WWYKZGFSCPSWDU-UHFFFAOYSA-N -1 1 306.749 2.740 20 50 DFGDMM Cc1occc1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000822553508 606389386 /nfs/dbraw/zinc/38/93/86/606389386.db2.gz LXVRGWMBGISSSN-RMKNXTFCSA-N -1 1 311.326 2.620 20 50 DFGDMM CC(C)(C)OC(=O)N[N-]C(=O)c1cccnc1SC(F)F ZINC000017398749 398403676 /nfs/dbraw/zinc/40/36/76/398403676.db2.gz UQPJHTKDHOBKAH-UHFFFAOYSA-N -1 1 319.333 2.566 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000822796241 606387414 /nfs/dbraw/zinc/38/74/14/606387414.db2.gz NJCYWHGNSUENLR-YFHOEESVSA-N -1 1 324.325 2.901 20 50 DFGDMM CCCN([N-]C(=O)c1cccc(F)c1C#N)C(=O)OC(C)(C)C ZINC000495825902 267017615 /nfs/dbraw/zinc/01/76/15/267017615.db2.gz BFHXTLVKJUWZSQ-UHFFFAOYSA-N -1 1 321.352 2.989 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccccc1 ZINC000822796754 606387635 /nfs/dbraw/zinc/38/76/35/606387635.db2.gz XOVOHUASBGUQOG-DHZHZOJOSA-N -1 1 307.338 2.718 20 50 DFGDMM CCC[C@H](C)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000821008840 606392263 /nfs/dbraw/zinc/39/22/63/606392263.db2.gz MHCIVRPCUTVTKP-CBFJXKFUSA-N -1 1 301.375 2.840 20 50 DFGDMM Cc1csc(C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)n1 ZINC000822408706 606394101 /nfs/dbraw/zinc/39/41/01/606394101.db2.gz GZEPBWBSOICAGC-YWEYNIOJSA-N -1 1 300.372 2.757 20 50 DFGDMM CCOc1ccc(/C=C(/C#N)C(=O)Nc2ncccc2[O-])cc1 ZINC000490842493 267158643 /nfs/dbraw/zinc/15/86/43/267158643.db2.gz LMOQCTNWXWMIKG-RAXLEYEMSA-N -1 1 309.325 2.732 20 50 DFGDMM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)s1 ZINC000822225183 599379334 /nfs/dbraw/zinc/37/93/34/599379334.db2.gz RLHFFZVUOHAJBR-RMKNXTFCSA-N -1 1 311.326 2.620 20 50 DFGDMM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)s1 ZINC000822225183 599379335 /nfs/dbraw/zinc/37/93/35/599379335.db2.gz RLHFFZVUOHAJBR-RMKNXTFCSA-N -1 1 311.326 2.620 20 50 DFGDMM CC(C)(C)CC(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000819906998 606390080 /nfs/dbraw/zinc/39/00/80/606390080.db2.gz KFTZCQFIBKIDRS-RMKNXTFCSA-N -1 1 301.375 2.840 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccsc1 ZINC000822795836 606391241 /nfs/dbraw/zinc/39/12/41/606391241.db2.gz IDKPQQUOSUUQAO-UITAMQMPSA-N -1 1 313.367 2.780 20 50 DFGDMM Cc1nc(-c2ccccc2)sc1C(=O)[N-]NC(=O)C(C)C ZINC000012688512 398386420 /nfs/dbraw/zinc/38/64/20/398386420.db2.gz KBVOLANJQMREST-UHFFFAOYSA-N -1 1 303.387 2.536 20 50 DFGDMM CCOc1ccc(/C=C(\C#N)C(=O)Nc2ncccc2[O-])cc1 ZINC000180995483 266325037 /nfs/dbraw/zinc/32/50/37/266325037.db2.gz LMOQCTNWXWMIKG-JLHYYAGUSA-N -1 1 309.325 2.732 20 50 DFGDMM CCC[C@@H]1C[C@@H]1NC(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000083235803 398385977 /nfs/dbraw/zinc/38/59/77/398385977.db2.gz LQMCIXZXUMBBKJ-PELKAZGASA-N -1 1 313.760 2.612 20 50 DFGDMM CCO/C=C(\C#N)C(=O)Nc1cc(Br)ccc1[O-] ZINC000179656913 266231347 /nfs/dbraw/zinc/23/13/47/266231347.db2.gz YPAYMZSVBCXYQI-BQYQJAHWSA-N -1 1 311.135 2.537 20 50 DFGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)C1CCCCC1 ZINC000822795866 607121244 /nfs/dbraw/zinc/12/12/44/607121244.db2.gz IQJORVUENPLQMU-DHZHZOJOSA-N -1 1 313.386 2.985 20 50 DFGDMM N#C/C(=C\c1c(F)ccc([O-])c1F)C(=O)NCc1ccccc1 ZINC000490691395 268145457 /nfs/dbraw/zinc/14/54/57/268145457.db2.gz FMBANPFOEIEABA-XYOKQWHBSA-N -1 1 314.291 2.894 20 50 DFGDMM O=C([O-])c1ccccc1C=NNC(=O)c1ccc(O)c(Cl)c1 ZINC000734096435 600466478 /nfs/dbraw/zinc/46/64/78/600466478.db2.gz OXZYZRIXHYBSHW-UHFFFAOYSA-N -1 1 318.716 2.508 20 50 DFGDMM COC(=O)N[N-]C(=O)c1cc(SC)c(Cl)cc1Cl ZINC000158866179 398960853 /nfs/dbraw/zinc/96/08/53/398960853.db2.gz CYEAFBVAWAYWRP-UHFFFAOYSA-N -1 1 309.174 2.716 20 50 DFGDMM N#C/C(=C/c1cccc([O-])c1Br)C(=O)N1CCCC1 ZINC000490971732 268144008 /nfs/dbraw/zinc/14/40/08/268144008.db2.gz JHAZVMRMPUTWOY-FLIBITNWSA-N -1 1 321.174 2.684 20 50 DFGDMM O=C(NN=Cc1ccoc1)c1cc(Br)ccc1[O-] ZINC000254736255 427222622 /nfs/dbraw/zinc/22/26/22/427222622.db2.gz MMRPFTKVRMMKIU-UHFFFAOYSA-N -1 1 309.119 2.512 20 50 DFGDMM CCC(CC)C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000820893309 606390747 /nfs/dbraw/zinc/39/07/47/606390747.db2.gz MVFCAECUILQDID-YFHOEESVSA-N -1 1 301.375 2.840 20 50 DFGDMM