smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@@H]2CCCN2CCCC(C)(C)C#N)cs1 ZINC000189779166 262175942 /nfs/dbraw/zinc/17/59/42/262175942.db2.gz HHLMOTLTXRTBBJ-AWEZNQCLSA-N 0 1 277.437 3.918 10 30 CHEEMN Cc1ccccc1C=NNc1nc2ccccc2o1 ZINC000005756122 170137603 /nfs/dbraw/zinc/13/76/03/170137603.db2.gz ZFUHFIBSXAPJSU-MHWRWJLKSA-N 0 1 251.289 3.582 10 30 CHEEMN CCN(CC)/C(=[NH+]/[N-]c1ccccc1)c1ccccc1 ZINC000006937412 170256797 /nfs/dbraw/zinc/25/67/97/170256797.db2.gz UNNWLCDNFVQPMN-HTXNQAPBSA-N 0 1 267.376 3.802 10 30 CHEEMN CCN(CC)/C(=N/Nc1ccccc1)c1ccccc1 ZINC000006937412 170256798 /nfs/dbraw/zinc/25/67/98/170256798.db2.gz UNNWLCDNFVQPMN-HTXNQAPBSA-N 0 1 267.376 3.802 10 30 CHEEMN FC(F)(F)c1ccc(C=NNc2ccccn2)cc1 ZINC000007993933 170312936 /nfs/dbraw/zinc/31/29/36/170312936.db2.gz UFEWYIANQGZRAB-GIJQJNRQSA-N 0 1 265.238 3.546 10 30 CHEEMN CCCCc1n[nH]c(=S)n1N=Cc1cccc(Cl)c1 ZINC000035418354 172190085 /nfs/dbraw/zinc/19/00/85/172190085.db2.gz AIPXQQNMIYTQSS-DHDCSXOGSA-N 0 1 294.811 3.819 10 30 CHEEMN CC(C)c1n[nH]c(=S)n1N=Cc1cccc(Cl)c1 ZINC000035456082 172206833 /nfs/dbraw/zinc/20/68/33/172206833.db2.gz ASTPZHATAXOASU-AUWJEWJLSA-N 0 1 280.784 3.600 10 30 CHEEMN Cc1ccc(F)c(C(=O)[C@H](C#N)c2cccs2)c1 ZINC000052983540 524801214 /nfs/dbraw/zinc/80/12/14/524801214.db2.gz ISZVAHDDZVFIQN-LLVKDONJSA-N 0 1 259.305 3.686 10 30 CHEEMN Cc1ccc(F)c(C(=O)C(C#N)c2cccs2)c1 ZINC000052983540 524801224 /nfs/dbraw/zinc/80/12/24/524801224.db2.gz ISZVAHDDZVFIQN-LLVKDONJSA-N 0 1 259.305 3.686 10 30 CHEEMN C[C@H](NC[C@@H](C#N)CCC#N)c1ccc2ccccc2c1 ZINC000028919622 326880975 /nfs/dbraw/zinc/88/09/75/326880975.db2.gz BQSREVVZFGOIGV-LSDHHAIUSA-N 0 1 277.371 3.934 10 30 CHEEMN C[C@@H](Nc1ccc2c(c1)CN(C)C2)c1ccc(C#N)cc1 ZINC000173989793 329152033 /nfs/dbraw/zinc/15/20/33/329152033.db2.gz CZACGRPESPHFSS-CYBMUJFWSA-N 0 1 277.371 3.677 10 30 CHEEMN CCCCCCCC[N@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715806983 977788527 /nfs/dbraw/zinc/78/85/27/977788527.db2.gz QWXOKMGYBQAZIH-NVXWUHKLSA-N 0 1 281.440 3.924 10 30 CHEEMN CCCCCCCCCN(CCC)CC(=O)OC ZINC000110448592 186297640 /nfs/dbraw/zinc/29/76/40/186297640.db2.gz HKGXJRDYIHMQMY-UHFFFAOYSA-N 0 1 257.418 3.622 10 30 CHEEMN Fc1ccc(-c2ccc(C=Nc3nnc[nH]3)o2)cc1Cl ZINC000000459506 169646148 /nfs/dbraw/zinc/64/61/48/169646148.db2.gz VLJQHFPJBKUDKL-OMCISZLKSA-N 0 1 290.685 3.608 10 30 CHEEMN FC(F)(F)c1nc2ccc(N=Cc3cccnc3)cc2[nH]1 ZINC000005942161 170160031 /nfs/dbraw/zinc/16/00/31/170160031.db2.gz RMUFHIFGJCUQJO-UFWORHAWSA-N 0 1 290.248 3.727 10 30 CHEEMN FC(F)(F)c1cccc(C=NNc2ccccn2)c1 ZINC000006270234 170187109 /nfs/dbraw/zinc/18/71/09/170187109.db2.gz LABRNMKUVOYDCE-GIJQJNRQSA-N 0 1 265.238 3.546 10 30 CHEEMN O=[N+]([O-])c1ccc(NN=C2CCCc3ccccc32)cc1 ZINC000020823164 171273630 /nfs/dbraw/zinc/27/36/30/171273630.db2.gz YXRBKQDUDPOQRI-FBMGVBCBSA-N 0 1 281.315 3.747 10 30 CHEEMN Cc1ccccc1[C@@H](C)NCc1ccccc1C#N ZINC000042313478 328765177 /nfs/dbraw/zinc/76/51/77/328765177.db2.gz QCQDVVNYOAFPJG-CQSZACIVSA-N 0 1 250.345 3.718 10 30 CHEEMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(C)cc1 ZINC000051074667 518455160 /nfs/dbraw/zinc/45/51/60/518455160.db2.gz MRJCJGZEDZAIIE-UNOMPAQXSA-N 0 1 264.332 3.707 10 30 CHEEMN O=C(/C=C\c1cccc2cnccc12)c1ccc(O)cc1O ZINC000588423264 1118662172 /nfs/dbraw/zinc/66/21/72/1118662172.db2.gz XDJJDDPWOQSBIW-DAXSKMNVSA-N 0 1 291.306 3.542 10 30 CHEEMN COc1cc(O)c(C(=O)/C=C\c2ccc(C)cc2)c(OC)c1 ZINC000096569131 230385821 /nfs/dbraw/zinc/38/58/21/230385821.db2.gz PWVBSDQARMAGHJ-HJWRWDBZSA-N 0 1 298.338 3.614 10 30 CHEEMN C=C[C@@H]1C[N@H+]2CC[C@@H]1C[C@@H]2c1cc2ccccc2[nH]1 ZINC000022001114 171348105 /nfs/dbraw/zinc/34/81/05/171348105.db2.gz OOWNZMAMEIOHSE-PBFPGSCMSA-N 0 1 252.361 3.737 10 30 CHEEMN C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2c1cc2ccccc2[nH]1 ZINC000022001114 171348107 /nfs/dbraw/zinc/34/81/07/171348107.db2.gz OOWNZMAMEIOHSE-PBFPGSCMSA-N 0 1 252.361 3.737 10 30 CHEEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1cccc(C#N)c1 ZINC000037303483 260081869 /nfs/dbraw/zinc/08/18/69/260081869.db2.gz WFTQOWVUHWJBLZ-DYVFJYSZSA-N 0 1 278.355 3.733 10 30 CHEEMN COc1ccc(CN[C@H]2CCC[C@H]2C#N)c2ccccc12 ZINC000094692419 265249829 /nfs/dbraw/zinc/24/98/29/265249829.db2.gz FCJFFDBKDRILQI-GUYCJALGSA-N 0 1 280.371 3.630 10 30 CHEEMN C=CCn1cc(C[N@@H+](Cc2ccncc2)[C@@H](C)CC)c(C)n1 ZINC000055271449 566868147 /nfs/dbraw/zinc/86/81/47/566868147.db2.gz CLFLBUIAKIMDEW-HNNXBMFYSA-N 0 1 298.434 3.573 10 30 CHEEMN C=CCn1cc(CN(Cc2ccncc2)[C@@H](C)CC)c(C)n1 ZINC000055271449 566868153 /nfs/dbraw/zinc/86/81/53/566868153.db2.gz CLFLBUIAKIMDEW-HNNXBMFYSA-N 0 1 298.434 3.573 10 30 CHEEMN CC(N=Nc1ccc(F)cc1F)c1cccs1 ZINC000004922701 170041638 /nfs/dbraw/zinc/04/16/38/170041638.db2.gz KZHKTDMMHHLVCE-OVCLIPMQSA-N 0 1 252.289 3.862 10 30 CHEEMN Clc1cccc(CN=Nc2ccccn2)c1Cl ZINC000005657944 170124724 /nfs/dbraw/zinc/12/47/24/170124724.db2.gz WXGDBXXWJMRQCZ-LZYBPNLTSA-N 0 1 266.131 3.834 10 30 CHEEMN CC(C)(C#N)CCCN1CCC[C@H]1c1nccs1 ZINC000377933382 329035329 /nfs/dbraw/zinc/03/53/29/329035329.db2.gz UWMAWZUHASMSRB-LBPRGKRZSA-N 0 1 263.410 3.610 10 30 CHEEMN C[C@H](CCC#N)N[C@@H](C)c1ccccc1Br ZINC000276342479 334799013 /nfs/dbraw/zinc/79/90/13/334799013.db2.gz UHVAGIILNJVZBX-MNOVXSKESA-N 0 1 281.197 3.792 10 30 CHEEMN CCCCCCCC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701476398 977016537 /nfs/dbraw/zinc/01/65/37/977016537.db2.gz HPHQAVJPMWBIHC-HOCLYGCPSA-N 0 1 267.413 3.534 10 30 CHEEMN Cc1cc(-c2cc(Cl)cc(Cl)c2)[nH]c(=O)c1C#N ZINC000095835650 185029690 /nfs/dbraw/zinc/02/96/90/185029690.db2.gz FWNBPRPZWBGAFT-UHFFFAOYSA-N 0 1 279.126 3.529 10 30 CHEEMN N#Cc1c(=O)[nH]c(-c2ccccc2)cc1-c1ccc(F)cc1 ZINC000083192914 178354548 /nfs/dbraw/zinc/35/45/48/178354548.db2.gz NIVMDXLANSIHQY-UHFFFAOYSA-N 0 1 290.297 3.720 10 30 CHEEMN CC(C)(C)c1ccc(CN[C@H]2CCC[C@@H]2C#N)cc1 ZINC000061891012 333474705 /nfs/dbraw/zinc/47/47/05/333474705.db2.gz CBEBDMAFFXSFPN-ZBFHGGJFSA-N 0 1 256.393 3.766 10 30 CHEEMN CCc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000050632064 523875842 /nfs/dbraw/zinc/87/58/42/523875842.db2.gz XHBZWCHEMWXMHR-BOPFTXTBSA-N 0 1 264.332 3.571 10 30 CHEEMN Cc1ccc(F)c(C(=O)[C@@H](C#N)c2cccs2)c1 ZINC000052983538 524802263 /nfs/dbraw/zinc/80/22/63/524802263.db2.gz ISZVAHDDZVFIQN-NSHDSACASA-N 0 1 259.305 3.686 10 30 CHEEMN Cc1ccc(F)c(C(=O)C(C#N)c2cccs2)c1 ZINC000052983538 524802283 /nfs/dbraw/zinc/80/22/83/524802283.db2.gz ISZVAHDDZVFIQN-NSHDSACASA-N 0 1 259.305 3.686 10 30 CHEEMN O/N=C/c1ccccc1-c1nc2ccc(F)cc2s1 ZINC000100677153 567913718 /nfs/dbraw/zinc/91/37/18/567913718.db2.gz JQKMRZXIOJRLHM-LZYBPNLTSA-N 0 1 272.304 3.911 10 30 CHEEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1cccc(C#N)c1 ZINC000037303479 260081673 /nfs/dbraw/zinc/08/16/73/260081673.db2.gz WFTQOWVUHWJBLZ-CXAGYDPISA-N 0 1 278.355 3.733 10 30 CHEEMN C[C@@H](NCc1cc(C#N)cs1)c1ccc(F)c(F)c1 ZINC000093492034 265181159 /nfs/dbraw/zinc/18/11/59/265181159.db2.gz FMAAMFQVQSGHLC-SECBINFHSA-N 0 1 278.327 3.749 10 30 CHEEMN CC(C)Cc1ccc(CN[C@@H]2CCC[C@@H]2C#N)cc1 ZINC000094896384 265270321 /nfs/dbraw/zinc/27/03/21/265270321.db2.gz NOBICBHHEAPQPN-IAGOWNOFSA-N 0 1 256.393 3.667 10 30 CHEEMN N#C[C@@H]1CCC[C@H]1NCc1cccc2ccccc21 ZINC000054829544 327905781 /nfs/dbraw/zinc/90/57/81/327905781.db2.gz SMQNUWKMWNJNMT-WMLDXEAASA-N 0 1 250.345 3.622 10 30 CHEEMN COc1ccc2cc(CN[C@@H]3CCC[C@H]3C#N)ccc2c1 ZINC000061891021 333474770 /nfs/dbraw/zinc/47/47/70/333474770.db2.gz ABWCGPQVJPZMAL-FUHWJXTLSA-N 0 1 280.371 3.630 10 30 CHEEMN C[C@@H](CCC#N)N[C@@H](C)c1ccccc1Br ZINC000276342482 334799007 /nfs/dbraw/zinc/79/90/07/334799007.db2.gz UHVAGIILNJVZBX-QWRGUYRKSA-N 0 1 281.197 3.792 10 30 CHEEMN CCCCCCC[C@](C)(N)c1noc(CCC)n1 ZINC000059329942 520068403 /nfs/dbraw/zinc/06/84/03/520068403.db2.gz LXUSVUNVECHFON-AWEZNQCLSA-N 0 1 253.390 3.557 10 30 CHEEMN C[C@@H](N[C@@H]1CCOc2ccccc21)c1ccc(C#N)cc1 ZINC000036991863 525648621 /nfs/dbraw/zinc/64/86/21/525648621.db2.gz UVCQNWKYLYEFQW-CXAGYDPISA-N 0 1 278.355 3.733 10 30 CHEEMN N#C[C@H]1CCC[C@@H]1NCc1cccc2ccccc21 ZINC000054829542 330242574 /nfs/dbraw/zinc/24/25/74/330242574.db2.gz SMQNUWKMWNJNMT-PBHICJAKSA-N 0 1 250.345 3.622 10 30 CHEEMN C[C@@H](N[C@H]1CCOc2ccccc21)c1ccc(C#N)cc1 ZINC000036991865 525689359 /nfs/dbraw/zinc/68/93/59/525689359.db2.gz UVCQNWKYLYEFQW-DYVFJYSZSA-N 0 1 278.355 3.733 10 30 CHEEMN N#C[C@H]1CCCC[C@@H]1N[C@@H]1CCCc2sccc21 ZINC000061362178 526512695 /nfs/dbraw/zinc/51/26/95/526512695.db2.gz AKFLZYWOMRPCNY-KWCYVHTRSA-N 0 1 260.406 3.797 10 30 CHEEMN C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@@H+]1Cc1cc(C)[nH]n1 ZINC000055224968 566868537 /nfs/dbraw/zinc/86/85/37/566868537.db2.gz TZHAWTULZQVZKJ-IRXDYDNUSA-N 0 1 271.408 3.760 10 30 CHEEMN Cn1cc(CN2CCC[C@H]2/C=C/c2cccs2)cc1C#N ZINC000365256831 1119791774 /nfs/dbraw/zinc/79/17/74/1119791774.db2.gz OZYGFLKMTVXNFV-LFAOLKIESA-N 0 1 297.427 3.636 10 30 CHEEMN N#Cc1ccc2nc(-c3cc([N+](=O)[O-])ccc3Cl)[nH]c2c1 ZINC000090567723 180006319 /nfs/dbraw/zinc/00/63/19/180006319.db2.gz GCMGWXAJQIXOLS-UHFFFAOYSA-N 0 1 298.689 3.663 10 30 CHEEMN Fc1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000038196207 174136843 /nfs/dbraw/zinc/13/68/43/174136843.db2.gz ZRULDEIMPHJRAG-SXGWCWSVSA-N 0 1 271.320 3.881 10 30 CHEEMN CC1(C)CO[C@@H](c2ccccc2)CN1CCCCC#N ZINC000066896649 260249786 /nfs/dbraw/zinc/24/97/86/260249786.db2.gz ITRDEVCMLCJZNA-MRXNPFEDSA-N 0 1 272.392 3.532 10 30 CHEEMN CC[C@H](NCC#Cc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000192161590 329429997 /nfs/dbraw/zinc/42/99/97/329429997.db2.gz ULISTKBLQPWYKI-SFHVURJKSA-N 0 1 294.354 3.687 10 30 CHEEMN CCCCCCCCC[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710221801 977495468 /nfs/dbraw/zinc/49/54/68/977495468.db2.gz BMAWQORQKDRWQP-HOCLYGCPSA-N 0 1 269.429 3.780 10 30 CHEEMN C=C(Br)CSc1nc2cccc(C)c2[nH]1 ZINC000040512650 174305628 /nfs/dbraw/zinc/30/56/28/174305628.db2.gz UTRTYVGVCZYRHP-UHFFFAOYSA-N 0 1 283.194 3.872 10 30 CHEEMN O=C(C[C@@H]1C[C@H]1c1ccccc1)N[C@@H]1CCCc2cn[nH]c21 ZINC000329188763 227344602 /nfs/dbraw/zinc/34/46/02/227344602.db2.gz QMHZJBNLGLINLQ-HRCADAONSA-N 0 1 295.386 3.937 10 30 CHEEMN N#CC(C(=O)c1ccc(Br)o1)c1cccs1 ZINC000052902846 526507008 /nfs/dbraw/zinc/50/70/08/526507008.db2.gz SFWJROMOBDBFMW-ZETCQYMHSA-N 0 1 296.145 3.594 10 30 CHEEMN CCCCCCCCCN(CC(=O)OC)C(C)C ZINC000110464265 186296923 /nfs/dbraw/zinc/29/69/23/186296923.db2.gz QPOMWGDLTYWCOF-UHFFFAOYSA-N 0 1 257.418 3.620 10 30 CHEEMN COc1ccc2ccccc2c1C=NNc1ccccn1 ZINC000006789590 170244028 /nfs/dbraw/zinc/24/40/28/170244028.db2.gz AMNZYWYDSFGCMQ-XDHOZWIPSA-N 0 1 277.327 3.689 10 30 CHEEMN COc1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000035393443 172177109 /nfs/dbraw/zinc/17/71/09/172177109.db2.gz DAZJIYVWCMJULT-YBEGLDIGSA-N 0 1 283.356 3.751 10 30 CHEEMN COc1cccc(C=[NH+][N-]c2nc3ccccc3s2)c1 ZINC000035393443 172177111 /nfs/dbraw/zinc/17/71/11/172177111.db2.gz DAZJIYVWCMJULT-YBEGLDIGSA-N 0 1 283.356 3.751 10 30 CHEEMN C=CCOc1cccc(CN2CCCC[C@@H]2c2cn[nH]c2)c1 ZINC000126720852 264215247 /nfs/dbraw/zinc/21/52/47/264215247.db2.gz FUJJJMJXYGEHRF-GOSISDBHSA-N 0 1 297.402 3.702 10 30 CHEEMN Cc1ccc([C@@H](C)NCC#Cc2ccccc2)cc1F ZINC000094954935 265279290 /nfs/dbraw/zinc/27/92/90/265279290.db2.gz LQDJSBXLTCZZIB-OAHLLOKOSA-N 0 1 267.347 3.836 10 30 CHEEMN C[C@H](Nc1ccc2c(c1)CN(C)C2)c1cccc(C#N)c1 ZINC000182908034 329246040 /nfs/dbraw/zinc/24/60/40/329246040.db2.gz DHPQJBXFYQCNKH-ZDUSSCGKSA-N 0 1 277.371 3.677 10 30 CHEEMN C[C@H](N[C@H]1CCC[C@H]1C#N)c1ccc2c(c1)CCC2 ZINC000251513145 334362592 /nfs/dbraw/zinc/36/25/92/334362592.db2.gz IWAOLXVTXGDOCW-ZLIFDBKOSA-N 0 1 254.377 3.518 10 30 CHEEMN N#C[C@H]1CCCCC[C@H]1NCc1cc2c(s1)CCC2 ZINC000054826161 526512722 /nfs/dbraw/zinc/51/27/22/526512722.db2.gz PDIIYUGNJRKLJY-UKRRQHHQSA-N 0 1 274.433 3.799 10 30 CHEEMN C=CCn1cc(C[N@@H+](Cc2ccncc2)[C@H](C)CC)c(C)n1 ZINC000055271445 566869622 /nfs/dbraw/zinc/86/96/22/566869622.db2.gz CLFLBUIAKIMDEW-OAHLLOKOSA-N 0 1 298.434 3.573 10 30 CHEEMN C=CCn1cc(CN(Cc2ccncc2)[C@H](C)CC)c(C)n1 ZINC000055271445 566869626 /nfs/dbraw/zinc/86/96/26/566869626.db2.gz CLFLBUIAKIMDEW-OAHLLOKOSA-N 0 1 298.434 3.573 10 30 CHEEMN 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