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(C=Cc1cccs1)Nc1nc(-c2ccc(F)cc2)n[nH]1 ZINC000097998573 1021469629 /nfs/dbraw/zinc/46/96/29/1021469629.db2.gz FYXGFYILQUIZKA-FPLPWBNLSA-N 0 1 314.345 3.974 50 30 DHEAMN COc1cc(F)c([C@@H](C)N[C@H](C)CC(C)(C)C#N)cc1OC ZINC000585136889 1023000350 /nfs/dbraw/zinc/00/03/50/1023000350.db2.gz XQRLOFREWLQEHD-VXGBXAGGSA-N 0 1 308.397 3.822 50 30 DHEAMN CC(=NN=c1[nH]c2ccccc2n1C)c1ccc2c(c1)CCC2 ZINC000254619156 1037936926 /nfs/dbraw/zinc/93/69/26/1037936926.db2.gz YJGMYJXWZKOZBQ-UHFFFAOYSA-N 0 1 304.397 3.898 50 30 DHEAMN CC(C)c1n[nH]c(NC(=O)Cn2ccc3c2cccc3Cl)n1 ZINC000095474748 185373323 /nfs/dbraw/zinc/37/33/23/185373323.db2.gz VQUBECCIHXLNSX-UHFFFAOYSA-N 0 1 317.780 3.824 50 30 DHEAMN CC(C)c1nc(NC(=O)Cn2ccc3c2cccc3Cl)n[nH]1 ZINC000095474748 185373324 /nfs/dbraw/zinc/37/33/24/185373324.db2.gz VQUBECCIHXLNSX-UHFFFAOYSA-N 0 1 317.780 3.824 50 30 DHEAMN N#Cc1ccc(F)c(CN2CCC[C@](O)(c3ccccc3)CC2)c1 ZINC000225674982 186288185 /nfs/dbraw/zinc/28/81/85/186288185.db2.gz HPGZWSOHYIBOER-HXUWFJFHSA-N 0 1 324.399 3.571 50 30 DHEAMN CC(C)Cc1nc(C#N)c(NC[C@H](c2ccsc2)N(C)C)o1 ZINC000072427578 191161577 /nfs/dbraw/zinc/16/15/77/191161577.db2.gz CYCAZIPAABXLKC-CQSZACIVSA-N 0 1 318.446 3.521 50 30 DHEAMN CCc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003431406 181018877 /nfs/dbraw/zinc/01/88/77/181018877.db2.gz RFNKZHOWCHBEKY-OAHLLOKOSA-N 0 1 321.424 3.580 50 30 DHEAMN N=C(Cc1cccc2ccccc21)NOC(=O)c1cccs1 ZINC000004191621 181084073 /nfs/dbraw/zinc/08/40/73/181084073.db2.gz HUYVLVWVLPXXIS-UHFFFAOYSA-N 0 1 310.378 3.573 50 30 aggregator DHEAMN N=C(Cc1cccc2ccccc21)NOC(=O)c1ccccc1 ZINC000004392895 181106427 /nfs/dbraw/zinc/10/64/27/181106427.db2.gz KRYNAAZXPDVAMS-UHFFFAOYSA-N 0 1 304.349 3.512 50 30 DHEAMN Cc1nc(N=NC(C)c2ccc(N)cc2)cc(-c2ccccc2)n1 ZINC000004595542 181128777 /nfs/dbraw/zinc/12/87/77/181128777.db2.gz DFYVGCMUSYWASE-YDZHTSKRSA-N 0 1 317.396 3.870 50 30 DHEAMN O[C@@](C#CCN1CCCCC1)(c1ccccc1)c1cccc(F)c1 ZINC000004851342 181163293 /nfs/dbraw/zinc/16/32/93/181163293.db2.gz OJRQBSNCRLEJGU-NRFANRHFSA-N 0 1 323.411 3.551 50 30 DHEAMN CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000005906655 181294886 /nfs/dbraw/zinc/29/48/86/181294886.db2.gz RGZJZOPKIZBAMX-LDADJPATSA-N 0 1 324.409 3.889 50 30 DHEAMN C=C(Br)CSc1nc2ccc(OCC)cc2[nH]1 ZINC000006187303 181318603 /nfs/dbraw/zinc/31/86/03/181318603.db2.gz XDFGRPJBLACVDX-UHFFFAOYSA-N 0 1 313.220 3.962 50 30 DHEAMN N#Cc1c(Cl)nc(Cl)c2c1CCN(C1CCCCC1)C2 ZINC000020792671 182247442 /nfs/dbraw/zinc/24/74/42/182247442.db2.gz FPJAUPDZZURTQL-UHFFFAOYSA-N 0 1 310.228 3.951 50 30 DHEAMN CC(C)(O)C#Cc1ccc(-c2nc[nH]c2-c2ccccc2)cc1 ZINC000065508995 184357421 /nfs/dbraw/zinc/35/74/21/184357421.db2.gz VEIWBCXJKZUNQI-UHFFFAOYSA-N 0 1 302.377 3.866 50 30 DHEAMN C=CCOc1c(Cl)cc(CNCc2cccnc2)cc1OC ZINC000004413450 519003407 /nfs/dbraw/zinc/00/34/07/519003407.db2.gz HVWWHGYGFNVKOJ-UHFFFAOYSA-N 0 1 318.804 3.598 50 30 DHEAMN Cc1ccc(C[C@@H](C#N)Sc2nnc(C(C)(C)C)[nH]2)cc1 ZINC000031800467 524651790 /nfs/dbraw/zinc/65/17/90/524651790.db2.gz STEINWLEQVMGMS-ZDUSSCGKSA-N 0 1 300.431 3.638 50 30 DHEAMN COC(=O)c1cc(CN[C@H](C)c2ccc(C#N)cc2)c(C)s1 ZINC000271703254 563912835 /nfs/dbraw/zinc/91/28/35/563912835.db2.gz UKGVSNPHFAVJHG-LLVKDONJSA-N 0 1 314.410 3.566 50 30 DHEAMN C=CCSc1ccccc1NS(=O)(=O)c1cccc(F)c1 ZINC000007709649 563918105 /nfs/dbraw/zinc/91/81/05/563918105.db2.gz VIGAZDSIBSLSJA-UHFFFAOYSA-N 0 1 323.414 3.905 50 30 DHEAMN Cc1nc(C#N)c(NC[C@H](c2cccs2)N2CCCCC2)o1 ZINC000027795045 563927849 /nfs/dbraw/zinc/92/78/49/563927849.db2.gz LFINLXWKZHZCFR-CQSZACIVSA-N 0 1 316.430 3.555 50 30 DHEAMN N#Cc1cccc(CNCc2csc(Br)c2)c1 ZINC000030918640 563943939 /nfs/dbraw/zinc/94/39/39/563943939.db2.gz MLMONSYFIRWOJE-UHFFFAOYSA-N 0 1 307.216 3.672 50 30 DHEAMN O[C@@](C#CCN1CCCCC1)(c1ccccc1)C12CCC(CC1)C2 ZINC000067319212 563949008 /nfs/dbraw/zinc/94/90/08/563949008.db2.gz FYFAMKTVADWVSO-VTLFHKLASA-N 0 1 323.480 3.944 50 30 DHEAMN Cc1c([C@H](C)NCc2ccc(C#N)cc2)cnn1-c1ccccc1 ZINC000069896952 563955166 /nfs/dbraw/zinc/95/51/66/563955166.db2.gz SADVTJZYSUESJD-HNNXBMFYSA-N 0 1 316.408 3.903 50 30 DHEAMN N#Cc1cccc(CN[C@H](c2ccc(F)cc2)[C@@H]2CCCO2)c1 ZINC000071837257 563958974 /nfs/dbraw/zinc/95/89/74/563958974.db2.gz XTAJINUGUBDCOV-RBUKOAKNSA-N 0 1 310.372 3.707 50 30 DHEAMN N#Cc1ccc(CN[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)cc1 ZINC000071837252 563959094 /nfs/dbraw/zinc/95/90/94/563959094.db2.gz MJHWMGYJLRWUOG-OALUTQOASA-N 0 1 310.372 3.707 50 30 DHEAMN C[C@H](C(=N[O-])c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976782 1025426604 /nfs/dbraw/zinc/42/66/04/1025426604.db2.gz GTKHLZQDCHZPPA-WUZFQFNCSA-N 0 1 312.344 3.687 50 30 DHEAMN Cn1cccc1C(=O)C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000076606672 185026371 /nfs/dbraw/zinc/02/63/71/185026371.db2.gz ZLPYCMYTRGQALG-SNVBAGLBSA-N 0 1 315.785 3.778 50 30 DHEAMN N#Cc1ccc(CN2CCC[C@H]2c2nc3ccc(F)cc3[nH]2)cc1 ZINC000072158151 191060376 /nfs/dbraw/zinc/06/03/76/191060376.db2.gz RQBQCRYASFWAJX-SFHVURJKSA-N 0 1 320.371 3.911 50 30 DHEAMN C[C@@H](c1ccccc1)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000072308159 191118390 /nfs/dbraw/zinc/11/83/90/191118390.db2.gz IFYTZIWMTSCQJQ-FXAWDEMLSA-N 0 1 305.425 3.630 50 30 DHEAMN CN(C)c1ccc(C=[NH+][N-]c2ncc(Cl)cc2Cl)cc1 ZINC000004062521 181068606 /nfs/dbraw/zinc/06/86/06/181068606.db2.gz ZOZHRQACKWQYOW-QGMBQPNBSA-N 0 1 309.200 3.900 50 30 DHEAMN Cc1cc(N=NCc2ccc3c(c2)OCO3)nc2ccccc12 ZINC000004834738 181159302 /nfs/dbraw/zinc/15/93/02/181159302.db2.gz HYJKGOWURZPDCY-VXLYETTFSA-N 0 1 305.337 3.718 50 30 DHEAMN Cc1cc(NN=Cc2ccc(C(=O)[O-])cc2)c2ccccc2[nH+]1 ZINC000004959734 181179957 /nfs/dbraw/zinc/17/99/57/181179957.db2.gz JBBDXVSYPZQXAP-YBFXNURJSA-N 0 1 305.337 3.687 50 30 DHEAMN Fc1ccccc1C=NNc1nc(Cl)nc2ccccc21 ZINC000005277836 181225531 /nfs/dbraw/zinc/22/55/31/181225531.db2.gz MEDLOMPEMQDACN-GIJQJNRQSA-N 0 1 300.724 3.868 50 30 DHEAMN N#CC(c1nc2ccccc2[nH]1)c1nc2ccccc2nc1Cl ZINC000005974884 181302677 /nfs/dbraw/zinc/30/26/77/181302677.db2.gz CONGDXLVGSDCKY-SNVBAGLBSA-N 0 1 319.755 3.815 50 30 DHEAMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(F)cc2)c1 ZINC000005981734 181303695 /nfs/dbraw/zinc/30/36/95/181303695.db2.gz WVIWOLJCOCCHBM-VCHYOVAHSA-N 0 1 312.373 3.937 50 30 DHEAMN N#Cc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000019797713 182151008 /nfs/dbraw/zinc/15/10/08/182151008.db2.gz KDJVBFYZSWSDJF-UHFFFAOYSA-N 0 1 311.816 3.534 50 30 DHEAMN N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2 ZINC000019897653 182161651 /nfs/dbraw/zinc/16/16/51/182161651.db2.gz AKMAFUQBVOYACL-UHFFFAOYSA-N 0 1 313.360 3.734 50 30 DHEAMN Cc1c(C#N)c(-c2ccc([C@H](C)N3CCOCC3)cc2)c(C)n1C ZINC000426522869 257247669 /nfs/dbraw/zinc/24/76/69/257247669.db2.gz KBFHGOFMXIPXRC-AWEZNQCLSA-N 0 1 323.440 3.574 50 30 DHEAMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1cccc(OC)c1 ZINC000036098233 518725936 /nfs/dbraw/zinc/72/59/36/518725936.db2.gz GNHRSKVKHBMVOX-KRWDZBQOSA-N 0 1 315.413 3.618 50 30 DHEAMN C=CCN(Cc1ccc(NC(C)=O)cc1)Cc1cccc(OC)c1 ZINC000055371219 518782309 /nfs/dbraw/zinc/78/23/09/518782309.db2.gz NYECQNZQPNBOIE-UHFFFAOYSA-N 0 1 324.424 3.842 50 30 DHEAMN CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccccc2Cl)c1 ZINC000032502210 519727476 /nfs/dbraw/zinc/72/74/76/519727476.db2.gz ZRJHUSHIMICFGC-SOFGYWHQSA-N 0 1 315.756 3.900 50 30 DHEAMN COc1ccc(-c2csc(C(C#N)C(=O)c3ccoc3)n2)cc1 ZINC000058179747 523169460 /nfs/dbraw/zinc/16/94/60/523169460.db2.gz XIPBKIHDNHPMHD-AWEZNQCLSA-N 0 1 324.361 3.902 50 30 DHEAMN COc1ccc(C=CC(=O)c2nc3ccc(C)cc3[nH]2)cc1OC ZINC000033382771 523434765 /nfs/dbraw/zinc/43/47/65/523434765.db2.gz WWZCYDKBPBXCMN-YVMONPNESA-N 0 1 322.364 3.785 50 30 DHEAMN O/N=C(\c1cc2c(s1)CCCC/C2=N/O)c1ccccc1 ZINC000106912782 563565851 /nfs/dbraw/zinc/56/58/51/563565851.db2.gz MZHOKWFVRULYSM-XXQBJQNUSA-N 0 1 300.383 3.879 50 30 DHEAMN CC(C)c1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1 ZINC000100642429 563597563 /nfs/dbraw/zinc/59/75/63/563597563.db2.gz IUIISIIJPOCLKZ-WJDWOHSUSA-N 0 1 307.349 3.908 50 30 DHEAMN COC1C(=O)c2ccccc2C(=O)C1=Nc1ccc(Cl)cc1 ZINC000000530541 563665783 /nfs/dbraw/zinc/66/57/83/563665783.db2.gz MNSXDQREFQTERG-UHFFFAOYSA-N 0 1 313.740 3.689 50 30 DHEAMN Cc1ccc2nc(SCCOc3ccc(C#N)cc3)[nH]c2c1 ZINC000012529505 563798212 /nfs/dbraw/zinc/79/82/12/563798212.db2.gz BGSJIRHRJIECJD-UHFFFAOYSA-N 0 1 309.394 3.914 50 30 DHEAMN C=C(C)CSc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000012759907 563824944 /nfs/dbraw/zinc/82/49/44/563824944.db2.gz KFWDVEOYXPGQAT-UHFFFAOYSA-N 0 1 310.220 3.902 50 30 DHEAMN N#CC(=NNc1ccc(Cl)c(Cl)c1)C(=N)N1CCCCC1 ZINC000001901169 563883308 /nfs/dbraw/zinc/88/33/08/563883308.db2.gz RGYGYRGSPVJMNU-YVVRMKRUSA-N 0 1 324.215 3.748 50 30 DHEAMN CN(C)[C@@H](CNc1oc(-c2ccccc2)nc1C#N)c1ccco1 ZINC000027562401 563925884 /nfs/dbraw/zinc/92/58/84/563925884.db2.gz CAMYXVCOGJGCTO-HNNXBMFYSA-N 0 1 322.368 3.521 50 30 DHEAMN COCc1ccccc1C(=O)[C@@H](C#N)c1nc2ccccc2s1 ZINC000041498553 563956407 /nfs/dbraw/zinc/95/64/07/563956407.db2.gz UDWSJWLPAKOJLG-CQSZACIVSA-N 0 1 322.389 3.933 50 30 DHEAMN COCc1ccccc1C(=O)C(C#N)c1nc2ccccc2s1 ZINC000041498553 563956408 /nfs/dbraw/zinc/95/64/08/563956408.db2.gz UDWSJWLPAKOJLG-CQSZACIVSA-N 0 1 322.389 3.933 50 30 DHEAMN C[C@H](C(=N[O-])c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976780 1025427147 /nfs/dbraw/zinc/42/71/47/1025427147.db2.gz GTKHLZQDCHZPPA-KBFYZFDQSA-N 0 1 312.344 3.687 50 30 DHEAMN C[C@H](c1ccccc1)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072308158 191118270 /nfs/dbraw/zinc/11/82/70/191118270.db2.gz IFYTZIWMTSCQJQ-XLIONFOSSA-N 0 1 305.425 3.630 50 30 DHEAMN C[C@@H](c1ccccc1)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000072308157 191118517 /nfs/dbraw/zinc/11/85/17/191118517.db2.gz IFYTZIWMTSCQJQ-PXNSSMCTSA-N 0 1 305.425 3.630 50 30 DHEAMN Oc1c(Cl)cc(Cl)cc1CN=Nc1nccnc1Cl ZINC000003965814 181059405 /nfs/dbraw/zinc/05/94/05/181059405.db2.gz LMOYCULUBBQBMR-YAXRCOADSA-N 0 1 317.563 3.588 50 30 DHEAMN N=C(Cc1cccc2ccccc21)NOC(=O)c1ccc(F)cc1 ZINC000004170065 181080750 /nfs/dbraw/zinc/08/07/50/181080750.db2.gz OCEQNEAPUCAHGF-UHFFFAOYSA-N 0 1 322.339 3.651 50 30 DHEAMN O=C(C=C(NCc1ccccc1)C(F)(F)F)c1ccccc1O ZINC000004955170 181178983 /nfs/dbraw/zinc/17/89/83/181178983.db2.gz IRQHZWBCAVELBI-YBEGLDIGSA-N 0 1 321.298 3.811 50 30 DHEAMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)c1 ZINC000006056315 181309173 /nfs/dbraw/zinc/30/91/73/181309173.db2.gz FDUZVAGWTPWIMZ-WOJGMQOQSA-N 0 1 324.409 3.807 50 30 DHEAMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1cccc(F)c1 ZINC000036104266 518725529 /nfs/dbraw/zinc/72/55/29/518725529.db2.gz KHDBPAFIVKHNKQ-KRWDZBQOSA-N 0 1 303.377 3.748 50 30 DHEAMN C=CCc1cc(C)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1 ZINC000020167113 519129454 /nfs/dbraw/zinc/12/94/54/519129454.db2.gz IJMONJPOIKUJHI-IRXDYDNUSA-N 0 1 303.446 3.602 50 30 DHEAMN C=CCn1cc(CNCc2ccc(O[C@@H](C)CC)cc2)c(C)n1 ZINC000055199605 519281613 /nfs/dbraw/zinc/28/16/13/519281613.db2.gz HJYQZCBRUGZQBR-HNNXBMFYSA-N 0 1 313.445 3.845 50 30 DHEAMN Cc1ccc(O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000025155033 525455628 /nfs/dbraw/zinc/45/56/28/525455628.db2.gz RDZNLLGXAYYJJS-ZDUSSCGKSA-N 0 1 322.368 3.836 50 30 DHEAMN COC[C@H](c1cccc(C(F)(F)F)c1)N(C)CCCC#N ZINC000071910713 563333312 /nfs/dbraw/zinc/33/33/12/563333312.db2.gz GEVMQCWCUKQTNC-CQSZACIVSA-N 0 1 300.324 3.628 50 30 DHEAMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccccc1O ZINC000001248984 563280620 /nfs/dbraw/zinc/28/06/20/563280620.db2.gz YJHTWZDUHSYJBU-LICLKQGHSA-N 0 1 310.382 3.504 50 30 DHEAMN C=CCNCc1nn(Cc2ccc(C)cc2)nc1-c1ccccc1 ZINC000248057769 563606275 /nfs/dbraw/zinc/60/62/75/563606275.db2.gz CGACZCJABRMXJD-UHFFFAOYSA-N 0 1 318.424 3.577 50 30 DHEAMN O[C@@](C#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469748 563842720 /nfs/dbraw/zinc/84/27/20/563842720.db2.gz IXXCPZGOFVCPCH-NRFANRHFSA-N 0 1 311.469 3.944 50 30 DHEAMN COc1ccc(OC)c([C@@H]2CCCN2Cc2ccc(C#N)cc2)c1 ZINC000012987156 563929178 /nfs/dbraw/zinc/92/91/78/563929178.db2.gz SLKOWEBZLCCQTD-IBGZPJMESA-N 0 1 322.408 3.913 50 30 DHEAMN N#Cc1ccc(CN2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)cc1 ZINC000072158150 191060668 /nfs/dbraw/zinc/06/06/68/191060668.db2.gz RQBQCRYASFWAJX-GOSISDBHSA-N 0 1 320.371 3.911 50 30 DHEAMN CCc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000003431402 181019000 /nfs/dbraw/zinc/01/90/00/181019000.db2.gz RFNKZHOWCHBEKY-HNNXBMFYSA-N 0 1 321.424 3.580 50 30 DHEAMN Cc1ccc(C(=N)NOC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000005091050 181202183 /nfs/dbraw/zinc/20/21/83/181202183.db2.gz MJTMHDVNFZKGED-UHFFFAOYSA-N 0 1 323.179 3.779 50 30 DHEAMN CCOC(=O)CC(C)=Nc1sc2c(c1C#N)CCCCC2 ZINC000005180633 181213712 /nfs/dbraw/zinc/21/37/12/181213712.db2.gz DHFOBBIXYWTJFV-PKNBQFBNSA-N 0 1 304.415 3.767 50 30 DHEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(F)c2)cc1 ZINC000006556822 181354104 /nfs/dbraw/zinc/35/41/04/181354104.db2.gz PTJWEWBHXVTXKB-VCHYOVAHSA-N 0 1 312.373 3.937 50 30 DHEAMN Cc1cc(C(C#N)C(=O)CC23CC4CC(CC(C4)C2)C3)nc(C)n1 ZINC000041574277 525444337 /nfs/dbraw/zinc/44/43/37/525444337.db2.gz LADLHOBKCUCOBH-VQBCORBOSA-N 0 1 323.440 3.876 50 30 DHEAMN Cc1csc(C(C#N)C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n1 ZINC000077865206 563807425 /nfs/dbraw/zinc/80/74/25/563807425.db2.gz OZBQZWBXEXCLBL-LLVKDONJSA-N 0 1 321.745 3.503 50 30 DHEAMN Cc1csc([C@H](C#N)C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)n1 ZINC000077865206 563807428 /nfs/dbraw/zinc/80/74/28/563807428.db2.gz OZBQZWBXEXCLBL-LLVKDONJSA-N 0 1 321.745 3.503 50 30 DHEAMN C=CC[N@H+]([C@H](C(=O)[O-])c1cc(C)ccc1OC)C1CCCC1 ZINC000055327817 563816583 /nfs/dbraw/zinc/81/65/83/563816583.db2.gz YPZWNXWCPCNAFD-KRWDZBQOSA-N 0 1 303.402 3.560 50 30 DHEAMN C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2noc(C3CC3)n2)C1 ZINC000229912999 563370897 /nfs/dbraw/zinc/37/08/97/563370897.db2.gz UNIWKXYEIBSUPQ-SUMWQHHRSA-N 0 1 322.412 3.759 50 30 DHEAMN Cc1n[nH]c2c1[C@@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000013597163 563383937 /nfs/dbraw/zinc/38/39/37/563383937.db2.gz QKLKZONYGYBOKZ-MRXNPFEDSA-N 0 1 323.396 3.624 50 30 DHEAMN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccc(Cl)cc1)C([N+](=O)[O-])O2 ZINC000100788862 563601378 /nfs/dbraw/zinc/60/13/78/563601378.db2.gz 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/nfs/dbraw/zinc/37/36/50/185373650.db2.gz RCJSYAVOJTZZCI-UHFFFAOYSA-N 0 1 317.780 3.824 50 30 DHEAMN CC(C)c1nc(NC(=O)Cn2ccc3ccc(Cl)cc32)n[nH]1 ZINC000095479852 185373651 /nfs/dbraw/zinc/37/36/51/185373651.db2.gz RCJSYAVOJTZZCI-UHFFFAOYSA-N 0 1 317.780 3.824 50 30 DHEAMN COc1ccc(OC)c(C=NNc2nc3ccccc3s2)c1 ZINC000004713261 181141203 /nfs/dbraw/zinc/14/12/03/181141203.db2.gz KTBWWGFUWGNRND-LICLKQGHSA-N 0 1 313.382 3.760 50 30 DHEAMN Cc1cc(N=CCC(=O)c2ccc(Br)cc2)no1 ZINC000004832622 181158534 /nfs/dbraw/zinc/15/85/34/181158534.db2.gz AMLKVXPTAPYDSE-VOTSOKGWSA-N 0 1 307.147 3.554 50 30 aggregator DHEAMN COc1ccc(C=CC(=O)c2nc3ccc(C)cc3[nH]2)cc1OC ZINC000005988458 181303611 /nfs/dbraw/zinc/30/36/11/181303611.db2.gz WWZCYDKBPBXCMN-VMPITWQZSA-N 0 1 322.364 3.785 50 30 DHEAMN O=C(NCc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CCCCC(=O)N1 ZINC000328598504 257265057 /nfs/dbraw/zinc/26/50/57/257265057.db2.gz MIRZZJNEWOQARI-NSHDSACASA-N 0 1 320.780 3.572 50 30 DHEAMN C[C@@H](OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1 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N#Cc1ccc(CNCc2ccnc(OC3CCCC3)c2)cc1 ZINC000048711688 563699866 /nfs/dbraw/zinc/69/98/66/563699866.db2.gz OUDBEPXCQLEOET-UHFFFAOYSA-N 0 1 307.397 3.564 50 30 DHEAMN C=C(C[C@H](CN(C)C)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000002090600 563798582 /nfs/dbraw/zinc/79/85/82/563798582.db2.gz JLHLONGBLTXXTG-LJQANCHMSA-N 0 1 321.420 3.876 50 30 biogenic DHEAMN CN1CCCC[C@@]1(C)C#CC(O)(c1ccccc1)c1ccccc1 ZINC000001217260 563841122 /nfs/dbraw/zinc/84/11/22/563841122.db2.gz RAKUXMKMNIXLSC-NRFANRHFSA-N 0 1 319.448 3.800 50 30 DHEAMN N#CCOc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000016545399 563884674 /nfs/dbraw/zinc/88/46/74/563884674.db2.gz NKUUPUGNUOCZOC-UHFFFAOYSA-N 0 1 308.366 3.645 50 30 DHEAMN N#CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000016545399 563884676 /nfs/dbraw/zinc/88/46/76/563884676.db2.gz NKUUPUGNUOCZOC-UHFFFAOYSA-N 0 1 308.366 3.645 50 30 DHEAMN CSCc1cc(F)ccc1CNCc1cc(C#N)cs1 ZINC000089493757 563887707 /nfs/dbraw/zinc/88/77/07/563887707.db2.gz NGFIHEUIAXDFOI-UHFFFAOYSA-N 0 1 306.431 3.912 50 30 DHEAMN C=C(C[C@@H](CN(C)C)C(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000002090602 563913928 /nfs/dbraw/zinc/91/39/28/563913928.db2.gz JLHLONGBLTXXTG-IBGZPJMESA-N 0 1 321.420 3.876 50 30 biogenic DHEAMN O=[N+]([O-])c1ccccc1NN=Cc1c(O)ccc2ccccc21 ZINC000252461422 563915214 /nfs/dbraw/zinc/91/52/14/563915214.db2.gz MFHNQBNMGLQOAZ-UHFFFAOYSA-N 0 1 307.309 3.900 50 30 DHEAMN C[C@@H](C(=N[O-])c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000885976781 1025426092 /nfs/dbraw/zinc/42/60/92/1025426092.db2.gz GTKHLZQDCHZPPA-NLWYHYDASA-N 0 1 312.344 3.687 50 30 DHEAMN COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 ZINC000004100773 181073384 /nfs/dbraw/zinc/07/33/84/181073384.db2.gz YZXFAXZRQRCABV-BQYQJAHWSA-N 0 1 318.756 3.959 50 30 DHEAMN N#CC(C#N)[C@@H](c1c(=O)[nH][nH]c1-c1ccccc1)c1ccccc1 ZINC000004730235 181143577 /nfs/dbraw/zinc/14/35/77/181143577.db2.gz GRWPLOIWYHFJHB-INIZCTEOSA-N 0 1 314.348 3.578 50 30 DHEAMN Cc1nc(-c2ccccc2)nc(N=NCc2ccncc2)c1C ZINC000004947147 181177794 /nfs/dbraw/zinc/17/77/94/181177794.db2.gz 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/nfs/dbraw/zinc/26/60/88/257266088.db2.gz DGPQVRSRXLNSFD-UHFFFAOYSA-N 0 1 317.414 3.521 50 30 DHEAMN C[C@H](OCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1 ZINC000030598336 257269746 /nfs/dbraw/zinc/26/97/46/257269746.db2.gz IRQJXVGXGDGXAZ-ZDUSSCGKSA-N 0 1 322.368 3.665 50 30 DHEAMN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1ccc(C)s1 ZINC000036101094 518718603 /nfs/dbraw/zinc/71/86/03/518718603.db2.gz SCUMHKMBPSDBNL-OAHLLOKOSA-N 0 1 305.443 3.979 50 30 DHEAMN CCc1cccc(CC)c1NC(=N)SCc1cc(C)on1 ZINC000015458594 524067346 /nfs/dbraw/zinc/06/73/46/524067346.db2.gz LKESHPYBMXLPKP-UHFFFAOYSA-N 0 1 303.431 3.987 50 30 DHEAMN Cc1cccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)n1 ZINC000032762727 524150624 /nfs/dbraw/zinc/15/06/24/524150624.db2.gz FNMQEOXGMQVEAP-HNNXBMFYSA-N 0 1 315.442 3.593 50 30 DHEAMN N=C(Cc1cccc2ccccc21)NOC(=O)Cc1cccs1 ZINC000004845544 526814845 /nfs/dbraw/zinc/81/48/45/526814845.db2.gz OZBCVFUFGQKHMU-UHFFFAOYSA-N 0 1 324.405 3.502 50 30 DHEAMN CN(C)c1ccc(C=NN=c2[nH]c3ccc(Cl)cc3o2)cc1 ZINC000008741372 563349760 /nfs/dbraw/zinc/34/97/60/563349760.db2.gz NEKQHPLASFQZQG-VCHYOVAHSA-N 0 1 314.776 3.993 50 30 DHEAMN CCCCCCCCCCOC(=O)CN1CCSC1=N ZINC000097994425 563512487 /nfs/dbraw/zinc/51/24/87/563512487.db2.gz WPKXWTFSTJVGLD-UHFFFAOYSA-N 0 1 300.468 3.654 50 30 DHEAMN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccc(Cl)cc1)C([N+](=O)[O-])O2 ZINC000100788859 563601023 /nfs/dbraw/zinc/60/10/23/563601023.db2.gz HEOJEQUCZJLCTH-UKRRQHHQSA-N 0 1 321.760 3.700 50 30 DHEAMN N#Cc1ccc(CNCc2ccc(OC3CCCC3)nc2)cc1 ZINC000048717776 563699965 /nfs/dbraw/zinc/69/99/65/563699965.db2.gz SPUZQUWVFSECOE-UHFFFAOYSA-N 0 1 307.397 3.564 50 30 DHEAMN N#Cc1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)n[nH]2)cc1 ZINC000025073820 563783414 /nfs/dbraw/zinc/78/34/14/563783414.db2.gz AUQDEGPSUOWTKP-UHFFFAOYSA-N 0 1 322.755 3.854 50 30 DHEAMN CSC1=NC(c2ccccc2F)C2=C(N1)c1ccccc1C2=O ZINC000001406988 563819554 /nfs/dbraw/zinc/81/95/54/563819554.db2.gz RITOJTTWJWTMEV-INIZCTEOSA-N 0 1 324.380 3.797 50 30 DHEAMN O[C@](C#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 ZINC000002469751 563842752 /nfs/dbraw/zinc/84/27/52/563842752.db2.gz IXXCPZGOFVCPCH-OAQYLSRUSA-N 0 1 311.469 3.944 50 30 DHEAMN C=CC[C@@H]1N(Cc2nnc3n2CCCCC3)CCCC1(C)C ZINC000252485763 563915937 /nfs/dbraw/zinc/91/59/37/563915937.db2.gz HDGWWWZICUVYSO-HNNXBMFYSA-N 0 1 302.466 3.571 50 30 DHEAMN N#Cc1ccccc1C(=O)c1cccc(CN2CCCCC2)c1 ZINC000002514997 563929679 /nfs/dbraw/zinc/92/96/79/563929679.db2.gz FGFMYQRTSBKVOK-UHFFFAOYSA-N 0 1 304.393 3.775 50 30 DHEAMN Brc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000029650641 563941474 /nfs/dbraw/zinc/94/14/74/563941474.db2.gz YXGQENKAHJMNLZ-SXGWCWSVSA-N 0 1 315.174 3.771 50 30 DHEAMN O[C@](C#CCN1CCCCC1)(c1ccccc1)C12CCC(CC1)C2 ZINC000067319215 563949069 /nfs/dbraw/zinc/94/90/69/563949069.db2.gz FYFAMKTVADWVSO-KITAHSCOSA-N 0 1 323.480 3.944 50 30 DHEAMN Fc1ccccc1C=Nc1nnc(N=Cc2ccccc2F)[nH]1 ZINC000252642766 568421124 /nfs/dbraw/zinc/42/11/24/568421124.db2.gz ZPUGOIGZNLQEDQ-UHFFFAOYSA-N 0 1 311.295 3.584 50 30 DHEAMN Cn1c2ccccc2[nH]c1=NN=Cc1ccccc1OC(F)F ZINC000254451665 1037380610 /nfs/dbraw/zinc/38/06/10/1037380610.db2.gz UUUNSXAOLNMWMF-UHFFFAOYSA-N 0 1 316.311 3.621 50 30 DHEAMN Cn1c2ccccc2nc1N=NCc1ccccc1OC(F)F ZINC000254451665 1037380627 /nfs/dbraw/zinc/38/06/27/1037380627.db2.gz UUUNSXAOLNMWMF-UHFFFAOYSA-N 0 1 316.311 3.621 50 30 DHEAMN COc1cccc(C=NN=c2ccc3ccccc3[nH]2)c1OC ZINC000004705108 181140616 /nfs/dbraw/zinc/14/06/16/181140616.db2.gz NHKYIFKGRDJNOQ-XDHOZWIPSA-N 0 1 307.353 3.698 50 30 DHEAMN CC(C)(C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020387071 182213287 /nfs/dbraw/zinc/21/32/87/182213287.db2.gz FQYBTMRKSJIYBR-UHFFFAOYSA-N 0 1 319.452 3.696 50 30 DHEAMN Cc1c(C#N)c(-c2ccc([C@@H](C)N3CCOCC3)cc2)c(C)n1C ZINC000426522870 257247509 /nfs/dbraw/zinc/24/75/09/257247509.db2.gz KBFHGOFMXIPXRC-CQSZACIVSA-N 0 1 323.440 3.574 50 30 DHEAMN Cc1ccc(C)c(NC(=N)SCc2nnsc2Cl)c1 ZINC000024514360 526257705 /nfs/dbraw/zinc/25/77/05/526257705.db2.gz PQARCWMGWUSUBY-UHFFFAOYSA-N 0 1 312.851 3.688 50 30 DHEAMN 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318.376 3.820 50 30 DHEAMN CN(CC(=O)Nc1cccc(C#N)c1)[C@@H]1CCCc2ccccc21 ZINC000008126496 563946843 /nfs/dbraw/zinc/94/68/43/563946843.db2.gz OMXFSPWBSYPULF-LJQANCHMSA-N 0 1 319.408 3.506 50 30 DHEAMN CCOC(=O)C(C)=NNc1cc(C(F)(F)F)ccc1Cl ZINC000055104305 563961701 /nfs/dbraw/zinc/96/17/01/563961701.db2.gz WCDSZFCAHMMNGS-IDUWFGFVSA-N 0 1 308.687 3.710 50 30 DHEAMN COc1cc(F)c([C@H](C)N[C@H](C)CC(C)(C)C#N)cc1OC ZINC000585136886 1023002373 /nfs/dbraw/zinc/00/23/73/1023002373.db2.gz XQRLOFREWLQEHD-NEPJUHHUSA-N 0 1 308.397 3.822 50 30 DHEAMN CC(C)[C@@H](C)N(Cc1cc([N+](=O)[O-])c(C#N)cc1F)C1CC1 ZINC000225637523 186285465 /nfs/dbraw/zinc/28/54/65/186285465.db2.gz BXEGPZOOAZYOME-LLVKDONJSA-N 0 1 305.353 3.614 50 30 DHEAMN N=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc(Cl)cc1 ZINC000004526041 181120235 /nfs/dbraw/zinc/12/02/35/181120235.db2.gz RWXXMGHNLODMNK-UHFFFAOYSA-N 0 1 323.179 3.665 50 30 DHEAMN O=[N+]([O-])c1ccccc1C=NNc1ncc(Cl)cc1Cl ZINC000004499634 181115856 /nfs/dbraw/zinc/11/58/56/181115856.db2.gz 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