smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCC1(CCC(=O)NCCN2CCN(C(C)=O)CC2)N=N1 ZINC000952881247 768948210 /nfs/dbraw/zinc/94/82/10/768948210.db2.gz KYOMSMLOHOMSAD-UHFFFAOYSA-N 0 0 319.409 0.622 50 30 DCEARN C=CCNC(=O)C1(NC(=O)[C@H](C)n2cncn2)CCCCC1 ZINC000079040237 185148088 /nfs/dbraw/zinc/14/80/88/185148088.db2.gz RWTYBYSGGNCYHC-LBPRGKRZSA-N 0 0 305.382 0.960 50 30 DCEARN C=CCNC(=O)CN1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000095414100 185358431 /nfs/dbraw/zinc/35/84/31/185358431.db2.gz BKZXNITWYLUNOY-IAGOWNOFSA-N 0 0 315.417 0.874 50 30 DCEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC#N ZINC000003340673 181008507 /nfs/dbraw/zinc/00/85/07/181008507.db2.gz ZKJMTCZVAZUNLZ-UHFFFAOYSA-N 0 0 324.358 0.696 50 30 DCEARN N#CCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003564671 181035381 /nfs/dbraw/zinc/03/53/81/181035381.db2.gz IUUVBSBRNOVQBA-UHFFFAOYSA-N 0 0 310.331 0.388 50 30 DCEARN Cn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005248615 181221203 /nfs/dbraw/zinc/22/12/03/181221203.db2.gz JCUINJCHHQFUAD-VIZOYTHASA-N 0 0 314.305 0.112 50 30 DCEARN CCC(COC[C@H]1CO1)(COC[C@H]1CO1)COC[C@H]1CO1 ZINC000238809340 202451203 /nfs/dbraw/zinc/45/12/03/202451203.db2.gz QECCQGLIYMMHCR-IHRRRGAJSA-N 0 0 302.367 0.629 50 30 DCEARN N#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccn[nH]3)C2=O)cc1 ZINC000191071371 200623804 /nfs/dbraw/zinc/62/38/04/200623804.db2.gz QOTPCUDFDDUHFX-CQSZACIVSA-N 0 0 309.329 0.812 50 30 DCEARN CC#CC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1 ZINC000282341936 334991878 /nfs/dbraw/zinc/99/18/78/334991878.db2.gz AUMHLKXCPSJEAI-UHFFFAOYSA-N 0 0 300.767 0.758 50 30 DCEARN Cn1cc([C@H](NC(=O)c2ccc(C#N)nc2)[C@H]2C[C@H](O)C2)cn1 ZINC000223553778 201647649 /nfs/dbraw/zinc/64/76/49/201647649.db2.gz QEWUNBFVSFUNQL-BYCMXARLSA-N 0 0 311.345 0.929 50 30 DCEARN C=CCNC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O ZINC000096114618 193545157 /nfs/dbraw/zinc/54/51/57/193545157.db2.gz NCBHANRILYOJGG-UHFFFAOYSA-N 0 0 303.318 0.716 50 30 biogenic DCEARN C[C@@H]1CN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CCO1 ZINC000040548449 183099991 /nfs/dbraw/zinc/09/99/91/183099991.db2.gz XENASPDKNKODBG-GFCCVEGCSA-N 0 0 322.386 0.720 50 30 DCEARN CCOc1cc(C#N)ccc1OCC(=O)N1CC[C@H](C(N)=O)C1 ZINC000041131584 183170457 /nfs/dbraw/zinc/17/04/57/183170457.db2.gz JDQKMEGMZGSBRE-LBPRGKRZSA-N 0 0 317.345 0.670 50 30 DCEARN CCNC(=O)[C@@H](C)NC(=O)C(=O)Nc1ccc(F)c(C#N)c1 ZINC000069536719 184524524 /nfs/dbraw/zinc/52/45/24/184524524.db2.gz UOZKBDVNAWKASG-MRVPVSSYSA-N 0 0 306.297 0.277 50 30 DCEARN N#Cc1ccnc(N2CCN(C(=O)NC[C@@H]3CCOC3)CC2)c1 ZINC000047067019 134747724 /nfs/dbraw/zinc/74/77/24/134747724.db2.gz APZHZUAZIPBTRH-AWEZNQCLSA-N 0 0 315.377 0.821 50 30 DCEARN C=CCc1c(C)nc(N2CCN(c3ncccn3)CC2)[nH]c1=O ZINC000009614666 395685433 /nfs/dbraw/zinc/68/54/33/395685433.db2.gz XLEUVFOSPKGJPZ-UHFFFAOYSA-N 0 0 312.377 0.923 50 30 DCEARN C=CCNC(=O)CSc1nnc(N2CCOCC2)n1C1CC1 ZINC000011771797 395686891 /nfs/dbraw/zinc/68/68/91/395686891.db2.gz WDKGDYBLIQJTGK-UHFFFAOYSA-N 0 0 323.422 0.844 50 30 DCEARN O=C(ON1C(=O)CCC1=O)c1cc2ccc(O)cc2oc1=O ZINC000002384877 395681572 /nfs/dbraw/zinc/68/15/72/395681572.db2.gz KFEBWCYYRFZMTJ-UHFFFAOYSA-N 0 0 303.226 0.719 50 30 DCEARN N#Cc1ccnc(N2CCN(C(=O)c3ccc[nH]c3=O)CC2)c1 ZINC000030938837 395704803 /nfs/dbraw/zinc/70/48/03/395704803.db2.gz FIYXHCBFBOAOKU-UHFFFAOYSA-N 0 0 309.329 0.604 50 30 DCEARN CC(=O)c1cn(Cc2cn3ccccc3c2C#N)c(=O)n(C)c1=O ZINC000089368540 395710532 /nfs/dbraw/zinc/71/05/32/395710532.db2.gz SAOBEIYQFBSFMB-UHFFFAOYSA-N 0 0 322.324 0.922 50 30 DCEARN N#Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)cc1 ZINC000032689171 395712407 /nfs/dbraw/zinc/71/24/07/395712407.db2.gz UPDGUOBLXRAIPM-UHFFFAOYSA-N 0 0 312.285 0.450 50 30 DCEARN N#Cc1ccnc(C(=O)N[C@@H]2CCN(CC(F)(F)F)C2=O)c1 ZINC000225803614 395863850 /nfs/dbraw/zinc/86/38/50/395863850.db2.gz KFYUTXFSIYDXRF-SECBINFHSA-N 0 0 312.251 0.846 50 30 DCEARN C=CC[C@@H](NC(C)=O)C(=O)N1CCC(Nc2cccnn2)CC1 ZINC000071863395 396119677 /nfs/dbraw/zinc/11/96/77/396119677.db2.gz RHMUCUGSXIRWJG-CQSZACIVSA-N 0 0 317.393 0.960 50 30 DCEARN COCC(=O)NC1=NN2C(=NC(=O)C[C@@H]2c2ccccc2)N1 ZINC000001274968 292081642 /nfs/dbraw/zinc/08/16/42/292081642.db2.gz UCHKFSLBPPVMPV-SNVBAGLBSA-N 0 0 301.306 0.793 50 30 DCEARN O=[N+]([O-])c1cc(C=[NH+][N-]c2nnn[n-]2)ccc1N1CCOCC1 ZINC000004046598 415128753 /nfs/dbraw/zinc/12/87/53/415128753.db2.gz VRPXTFASIIVIRC-MDWZMJQESA-N 0 0 318.297 0.391 50 30 DCEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(CC)c(=O)n1C ZINC000004314378 415129618 /nfs/dbraw/zinc/12/96/18/415129618.db2.gz GTGCJCIAENXUON-UHFFFAOYSA-N 0 0 301.350 0.972 50 30 DCEARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1)C(C#N)C(=O)N2 ZINC000009348723 415143982 /nfs/dbraw/zinc/14/39/82/415143982.db2.gz WSCCIKZMWBLVJW-MNOVXSKESA-N 0 0 310.313 0.308 50 30 DCEARN N#CC1(C(=O)N2CCC3(CC2)NC(=O)NC3=O)CCCCC1 ZINC000057430343 415337544 /nfs/dbraw/zinc/33/75/44/415337544.db2.gz ODIWHFPDCUOYSN-UHFFFAOYSA-N 0 0 304.350 0.661 50 30 DCEARN Cn1c(Oc2ccc(-n3cccn3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000075142940 415438932 /nfs/dbraw/zinc/43/89/32/415438932.db2.gz ZCVBUQNXIPVUCO-UHFFFAOYSA-N 0 0 323.312 0.934 50 30 DCEARN Cc1nn[nH]c1C(=O)NC1CCN(c2ncccc2C#N)CC1 ZINC000299798944 416070728 /nfs/dbraw/zinc/07/07/28/416070728.db2.gz TXRUQBHQPIYHTK-UHFFFAOYSA-N 0 0 311.349 0.779 50 30 DCEARN C=CC[C@H](NC(=O)c1cccc(OCC(N)=O)c1)C(=O)OCC ZINC000170594727 416027935 /nfs/dbraw/zinc/02/79/35/416027935.db2.gz DBVLVLUAJLDLSW-ZDUSSCGKSA-N 0 0 320.345 0.788 50 30 DCEARN Cn1cnnc1C1CCN(C(=O)NC[C@H]2CN(C)CCO2)CC1 ZINC000329110892 416152078 /nfs/dbraw/zinc/15/20/78/416152078.db2.gz QQKIDAIYBVZDSU-ZDUSSCGKSA-N 0 0 322.413 0.239 50 30 DCEARN C#CC(C)(C)N(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000192850758 416310887 /nfs/dbraw/zinc/31/08/87/416310887.db2.gz SSCHXLHUHXNMKG-UHFFFAOYSA-N 0 0 321.402 0.909 50 30 DCEARN CN(C[C@H](O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000248026234 416333172 /nfs/dbraw/zinc/33/31/72/416333172.db2.gz SIZYOFQJCNVJGH-KBPBESRZSA-N 0 0 324.402 0.417 50 30 DCEARN CCN(C[C@H](C)C#N)S(=O)(=O)N(C)C[C@@H](C)C(=O)OC ZINC000252570442 416334584 /nfs/dbraw/zinc/33/45/84/416334584.db2.gz WTNHCMXQVOAXIZ-GHMZBOCLSA-N 0 0 305.400 0.454 50 30 DCEARN C#Cc1cccc(NC(=O)CN(C)c2nc3n[nH]cc3c(=O)[nH]2)c1 ZINC000225506172 416327755 /nfs/dbraw/zinc/32/77/55/416327755.db2.gz JKRCUZZXTCAERY-UHFFFAOYSA-N 0 0 322.328 0.702 50 30 DCEARN CCOCCC(=O)N1CCN(C(=O)CCOCC)[C@@H](C#N)C1 ZINC000585128183 416519741 /nfs/dbraw/zinc/51/97/41/416519741.db2.gz UWHQYGBQMBNZEP-ZDUSSCGKSA-N 0 0 311.382 0.403 50 30 DCEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC)n(C)c1=O ZINC000008706117 273487079 /nfs/dbraw/zinc/48/70/79/273487079.db2.gz UGIFNWPXLCZNSI-UHFFFAOYSA-N 0 0 302.338 0.299 50 30 DCEARN CC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccccc2C#N)C1 ZINC000534588179 334292997 /nfs/dbraw/zinc/29/29/97/334292997.db2.gz NATRYYSPMZFLEN-CYBMUJFWSA-N 0 0 307.375 0.847 50 30 DCEARN Cc1c(C#N)nn(-c2cccnc2)c1NS(=O)(=O)N(C)C ZINC000585128395 766290256 /nfs/dbraw/zinc/29/02/56/766290256.db2.gz ADTQSPLJIVTLAV-UHFFFAOYSA-N 0 0 306.351 0.666 50 30 DCEARN C=CCCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)nc1 ZINC000585129618 766291094 /nfs/dbraw/zinc/29/10/94/766291094.db2.gz PQAIRSUUNHIFIL-UHFFFAOYSA-N 0 0 305.381 0.437 50 30 DCEARN N#C[C@@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2N)CCN1C1CC1 ZINC000095407960 185356462 /nfs/dbraw/zinc/35/64/62/185356462.db2.gz TXZYVQKBDASCPL-LLVKDONJSA-N 0 0 315.333 0.989 50 30 DCEARN C#CCNC(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1 ZINC000095424198 185361441 /nfs/dbraw/zinc/36/14/41/185361441.db2.gz XUCRGRSJGPIVNO-UHFFFAOYSA-N 0 0 324.388 0.672 50 30 DCEARN Cn1c2nc(N)c(C#N)c(-c3ccccc3)c2c(=O)n(C)c1=O ZINC000020153951 282608326 /nfs/dbraw/zinc/60/83/26/282608326.db2.gz YWVSRPBGDAITGY-UHFFFAOYSA-N 0 0 307.313 0.753 50 30 DCEARN N#Cc1nccnc1N1CCN(c2ccc(C(N)=O)cc2)CC1 ZINC000072287544 191106322 /nfs/dbraw/zinc/10/63/22/191106322.db2.gz IKZOKAKNPZPNOC-UHFFFAOYSA-N 0 0 308.345 0.774 50 30 DCEARN CC(=O)N1c2ccccc2/C(=N/N=C2\NC(=O)CS2)C1=O ZINC000004603507 181129275 /nfs/dbraw/zinc/12/92/75/181129275.db2.gz NUSTWIKBYDIWLK-PTNGSMBKSA-N 0 0 302.315 0.503 50 30 DCEARN Cn1c(N=NCc2cccs2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004812967 181155181 /nfs/dbraw/zinc/15/51/81/181155181.db2.gz FLUDJXMTDHADFD-VGOFMYFVSA-N 0 0 318.362 0.478 50 30 DCEARN CCc1nn(CCNS(=O)(=O)CC)c(=O)c(C#N)c1CC ZINC000078610633 191894863 /nfs/dbraw/zinc/89/48/63/191894863.db2.gz BBSDSCRXJWFOHY-UHFFFAOYSA-N 0 0 312.395 0.179 50 30 DCEARN C=CCNC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1 ZINC000005339531 181231611 /nfs/dbraw/zinc/23/16/11/181231611.db2.gz FDRUHDDSNPSSLP-UHFFFAOYSA-N 0 0 323.374 0.467 50 30 DCEARN CN(CC(=O)Nc1nc[nH]n1)S(=O)(=O)c1cccs1 ZINC000023142167 182350912 /nfs/dbraw/zinc/35/09/12/182350912.db2.gz UURWGYNAXMWHPH-UHFFFAOYSA-N 0 0 301.353 0.775 50 30 DCEARN CN(C)c1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cn1 ZINC000023619035 182364043 /nfs/dbraw/zinc/36/40/43/182364043.db2.gz ZNSOPZUYODNGLD-UHFFFAOYSA-N 0 0 300.322 0.160 50 30 DCEARN COCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000024759189 182389898 /nfs/dbraw/zinc/38/98/98/182389898.db2.gz UXPCRAITCJCHCF-UHFFFAOYSA-N 0 0 309.391 0.511 50 30 DCEARN C=CCNC(=O)NC(=O)CN1[C@H](C(=O)OC)C[C@H]2CCCC[C@@H]21 ZINC000041624623 183211894 /nfs/dbraw/zinc/21/18/94/183211894.db2.gz SJQARJZGQCEKPD-AGIUHOORSA-N 0 0 323.393 0.804 50 30 DCEARN CN(CC(=O)Nc1n[nH]c(-c2ccccn2)n1)S(C)(=O)=O ZINC000058330369 184106118 /nfs/dbraw/zinc/10/61/18/184106118.db2.gz XKIYPLBSNMDWSH-UHFFFAOYSA-N 0 0 310.339 0.346 50 30 DCEARN CN(Cc1cc(C#N)ccc1F)Cc1cc(=O)n(C)c(=O)n1C ZINC000065390702 184334194 /nfs/dbraw/zinc/33/41/94/184334194.db2.gz LXYKYAQXUCTVNF-UHFFFAOYSA-N 0 0 316.336 0.727 50 30 DCEARN COC[C@]1(C)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000066083627 184388290 /nfs/dbraw/zinc/38/82/90/184388290.db2.gz YHYOOQGTKINYKJ-HNNXBMFYSA-N 0 0 303.318 0.894 50 30 DCEARN COc1cc(C#N)ccc1OCC(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000069382042 184511102 /nfs/dbraw/zinc/51/11/02/184511102.db2.gz LTLCDVHLXBWSNQ-LLVKDONJSA-N 0 0 303.318 0.293 50 30 DCEARN O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004566303 285138681 /nfs/dbraw/zinc/13/86/81/285138681.db2.gz DGQOMVNXDCFNQH-SECBINFHSA-N 0 0 321.332 0.487 50 30 DCEARN CC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O ZINC000100362591 257232288 /nfs/dbraw/zinc/23/22/88/257232288.db2.gz HLTFLYMXIANSTL-QMMMGPOBSA-N 0 0 300.311 0.897 50 30 DCEARN C=CCn1c(=O)cc(O)nc1SCC(=O)N1CCOCC1 ZINC000013113766 395688427 /nfs/dbraw/zinc/68/84/27/395688427.db2.gz RRJRZNBMCNVTFL-UHFFFAOYSA-N 0 0 311.363 0.086 50 30 DCEARN Nc1nonc1C(=NOC(=O)c1ccccc1)N1CCOCC1 ZINC000013550613 395688632 /nfs/dbraw/zinc/68/86/32/395688632.db2.gz KYHQVTYEQPMOBE-UHFFFAOYSA-N 0 0 317.305 0.503 50 30 DCEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C(=O)NCCO)sc2C1 ZINC000015083628 395689778 /nfs/dbraw/zinc/68/97/78/395689778.db2.gz RHEOIGQWKYOKJC-MRVPVSSYSA-N 0 0 307.375 0.792 50 30 DCEARN C=C(C)Cn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079455 395679700 /nfs/dbraw/zinc/67/97/00/395679700.db2.gz MGPJSYMHARWDDH-QMMMGPOBSA-N 0 0 310.379 0.472 50 30 DCEARN O=C1CS/C(=N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)N1 ZINC000001436824 395680796 /nfs/dbraw/zinc/68/07/96/395680796.db2.gz JVBLVZQQQHQYCU-KGVSQERTSA-N 0 0 308.275 0.876 50 30 DCEARN CC(C)(C)OC(=O)N1CCN(CCCOS(C)(=O)=O)CC1 ZINC000034579744 395718194 /nfs/dbraw/zinc/71/81/94/395718194.db2.gz FVODWHVTHJKQDH-UHFFFAOYSA-N 0 0 322.427 0.905 50 30 DCEARN C#CCNC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCCO2 ZINC000050668967 395839937 /nfs/dbraw/zinc/83/99/37/395839937.db2.gz RASRJFHZKOBZGU-GQCTYLIASA-N 0 0 300.314 0.337 50 30 DCEARN CSc1ncc(C#N)c(N2CCN(C(=O)[C@@H](C)O)CC2)n1 ZINC000225542343 395861796 /nfs/dbraw/zinc/86/17/96/395861796.db2.gz OYPAZVMCDPVXCO-SECBINFHSA-N 0 0 307.379 0.100 50 30 DCEARN Cc1cc(C#N)nc(N2CCC[C@@H](CNS(C)(=O)=O)C2)n1 ZINC000253415440 396028245 /nfs/dbraw/zinc/02/82/45/396028245.db2.gz SRVLPBNKCIZOQQ-NSHDSACASA-N 0 0 309.395 0.422 50 30 DCEARN Oc1ccc(C=NNC(=S)NCCN2CCOCC2)c(O)c1 ZINC000254591913 396031954 /nfs/dbraw/zinc/03/19/54/396031954.db2.gz 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/nfs/dbraw/zinc/99/69/74/180996974.db2.gz QHTLXKIXAKLURF-ZDUSSCGKSA-N 0 0 318.329 0.775 50 30 DCEARN CCS(=O)(=O)CCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005008620 181189703 /nfs/dbraw/zinc/18/97/03/181189703.db2.gz MWOXYVNPIMRFCA-UHFFFAOYSA-N 0 0 323.348 0.735 50 30 DCEARN COCCC[NH2+][C@@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-] ZINC000005258633 181222898 /nfs/dbraw/zinc/22/28/98/181222898.db2.gz ASKALHYUJKUITJ-ZDUSSCGKSA-N 0 0 305.334 0.966 50 30 DCEARN N#Cc1ccc(N2C[C@H](CO)[C@H](CN3CCOCC3)C2)nc1 ZINC000091494234 193064396 /nfs/dbraw/zinc/06/43/96/193064396.db2.gz HDWKAKWKYYMLAQ-HUUCEWRRSA-N 0 0 302.378 0.330 50 30 DCEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(=O)n(C)c(=O)n1C ZINC000019635977 182134079 /nfs/dbraw/zinc/13/40/79/182134079.db2.gz IETLOTQLNHKNJW-NSHDSACASA-N 0 0 321.377 0.086 50 30 DCEARN O=S(=O)(N=C1NCN(Cc2ccco2)CN1)c1ccccc1 ZINC000019959200 182170395 /nfs/dbraw/zinc/17/03/95/182170395.db2.gz GAQJBNYEEPYVGI-UHFFFAOYSA-N 0 0 320.374 0.934 50 30 DCEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1 ZINC000023141495 182350535 /nfs/dbraw/zinc/35/05/35/182350535.db2.gz QCSMWQYWSYCCAN-UHFFFAOYSA-N 0 0 307.335 0.521 50 30 DCEARN C=CCNC(=O)CN1CCN(CCC(=O)OC(C)(C)C)CC1 ZINC000042122439 183234320 /nfs/dbraw/zinc/23/43/20/183234320.db2.gz QQUNOINEWLLYSW-UHFFFAOYSA-N 0 0 311.426 0.638 50 30 DCEARN C=CCN(CC=C)C(=O)CN1CCN(c2cnccn2)CC1 ZINC000042632771 183292477 /nfs/dbraw/zinc/29/24/77/183292477.db2.gz CBPSPQJWYCGIIL-UHFFFAOYSA-N 0 0 301.394 0.799 50 30 DCEARN CC(=O)NCCNC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000058208580 184087966 /nfs/dbraw/zinc/08/79/66/184087966.db2.gz KXRKVEUUIMAJDM-UHFFFAOYSA-N 0 0 304.350 0.048 50 30 DCEARN Cn1c(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)c(C#N)c(=O)n(C)c1=O ZINC000252477552 257258720 /nfs/dbraw/zinc/25/87/20/257258720.db2.gz QRFOIMISNAUBOD-FBIMIBRVSA-N 0 0 304.350 0.181 50 30 DCEARN C=CCNC(=O)N(C)CC(=O)N1CCC(C(=O)OCC)CC1 ZINC000071803099 184847039 /nfs/dbraw/zinc/84/70/39/184847039.db2.gz OLHHWCODRADFTF-UHFFFAOYSA-N 0 0 311.382 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N#Cc1c(F)cccc1N1CCN(CCS(N)(=O)=O)CC1 ZINC000118888355 294862343 /nfs/dbraw/zinc/86/23/43/294862343.db2.gz OCOLMZNMDPZOJI-UHFFFAOYSA-N 0 0 312.370 0.108 50 30 DCEARN C=CCc1ccccc1OC[C@H](O)CN1CCN(CCO)CC1 ZINC000019794793 519147511 /nfs/dbraw/zinc/14/75/11/519147511.db2.gz WSJJCWFXGXHMIA-QGZVFWFLSA-N 0 0 320.433 0.765 50 30 DCEARN COc1nc(N=NCc2ccco2)nc(N2CCOCC2)n1 ZINC000017206942 524977281 /nfs/dbraw/zinc/97/72/81/524977281.db2.gz TVUNIJIHOZHNOV-ZROIWOOFSA-N 0 0 304.310 0.756 50 30 DCEARN C[C@@H](O)CN1CCN(CC(=O)N(C)C2(C#N)CCCCC2)CC1 ZINC000069652355 525793187 /nfs/dbraw/zinc/79/31/87/525793187.db2.gz SRQGNHYCFMQWBT-OAHLLOKOSA-N 0 0 322.453 0.670 50 30 DCEARN O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cccs2)C1 ZINC000023634010 527311840 /nfs/dbraw/zinc/31/18/40/527311840.db2.gz FWIWMCRIQLUIPC-KIFNTFBYSA-N 0 0 303.434 0.733 50 30 DCEARN CC(C)(O)C#Cc1cccc(C(=O)NCCc2nc(N)n[nH]2)c1 ZINC000952978620 685601221 /nfs/dbraw/zinc/60/12/21/685601221.db2.gz SCDICMJWEXHVKP-UHFFFAOYSA-N 0 0 313.361 0.482 50 30 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181156559 /nfs/dbraw/zinc/15/65/59/181156559.db2.gz FLEJJSROUIMRPL-CQSZACIVSA-N 0 0 303.318 0.768 50 30 DCEARN COc1ccc(C(C)=NNC(=N)c2nonc2N)cc1OC ZINC000005022083 181191742 /nfs/dbraw/zinc/19/17/42/181191742.db2.gz PDMMBLQDOVZLDL-FRKPEAEDSA-N 0 0 304.310 0.799 50 30 DCEARN CCC(OC(=O)CS)(OC(=O)CS)OC(=O)CS ZINC000005192301 181215152 /nfs/dbraw/zinc/21/51/52/181215152.db2.gz QVRHQCYYDPKLQG-UHFFFAOYSA-N 0 0 314.406 0.469 50 30 DCEARN C=CCNC(=O)NC(=O)COC(=O)c1n[nH]c2ccccc21 ZINC000005827497 181287913 /nfs/dbraw/zinc/28/79/13/181287913.db2.gz NWMFQAWHKMCBSO-UHFFFAOYSA-N 0 0 302.290 0.732 50 30 DCEARN N#Cc1cc(Br)ccc1N1CCN(C(=O)CO)CC1 ZINC000096501553 193673546 /nfs/dbraw/zinc/67/35/46/193673546.db2.gz QDMDRYBEVAOLMP-UHFFFAOYSA-N 0 0 324.178 0.962 50 30 DCEARN CC#CC(=O)N[C@H]1CC(=O)N(CCc2ccc(OC)cc2)C1 ZINC000012303591 181748198 /nfs/dbraw/zinc/74/81/98/181748198.db2.gz JDQYNJLFYBBKJR-AWEZNQCLSA-N 0 0 300.358 0.978 50 30 DCEARN Cc1ccc2nc(NC3=NCN(CCO)CN3)nc(C)c2c1 ZINC000019330319 182115560 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