smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN(C)Cc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O ZINC000049067806 205125435 /nfs/dbraw/zinc/12/54/35/205125435.db2.gz KQGKBJVLEOOULK-UHFFFAOYSA-N 0 3 387.487 2.931 1 0 GFAFHN Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(CN4CCN(C)CC4)cc3)ccc12 ZINC000058583177 205177593 /nfs/dbraw/zinc/17/75/93/205177593.db2.gz DBUJQRALRKDCPM-UHFFFAOYSA-N 0 3 387.487 2.899 1 0 GFAFHN O=S1(=O)N(CC[C@H]2CNCCO2)c2cccc(F)c2N1c1ccccc1F ZINC000072114541 205305389 /nfs/dbraw/zinc/30/53/89/205305389.db2.gz HMXOXSKENXHTKZ-ZDUSSCGKSA-N 0 3 395.431 2.546 1 0 GFAFHN CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2 ZINC000096269637 205553717 /nfs/dbraw/zinc/55/37/17/205553717.db2.gz XIKOLQVYYSWTKQ-UHFFFAOYSA-N 0 3 385.493 2.666 1 0 GFAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NCc1ccccc1 ZINC000045244855 205094121 /nfs/dbraw/zinc/09/41/21/205094121.db2.gz IGWDIUYQUQJIRL-DZGCQCFKSA-N 0 3 386.521 2.816 1 0 GFAFHN COc1ccc(-c2nc3n(c2Nc2ccc(F)cc2)CCN(C(=O)CN)C3)cc1 ZINC000072110247 205305431 /nfs/dbraw/zinc/30/54/31/205305431.db2.gz KPQJMZIHXXMVKZ-UHFFFAOYSA-N 0 3 395.438 2.742 1 0 GFAFHN O=S1(=O)N(CC[C@H]2CNCCO2)c2cc(F)ccc2N1c1ccccc1F ZINC000072120642 205305690 /nfs/dbraw/zinc/30/56/90/205305690.db2.gz VOAKSCZKUWRXKS-AWEZNQCLSA-N 0 3 395.431 2.546 1 0 GFAFHN CO[C@@](C)(C(C)C)[C@@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CCN1 ZINC000095583449 536818502 /nfs/dbraw/zinc/81/85/02/536818502.db2.gz PXRPXQKBRGMQJJ-KKSFZXQISA-N 0 3 398.486 2.998 1 0 GFAFHN CO[C@@](C)(C(C)C)[C@@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CCN1 ZINC000095583449 536818511 /nfs/dbraw/zinc/81/85/11/536818511.db2.gz PXRPXQKBRGMQJJ-KKSFZXQISA-N 0 3 398.486 2.998 1 0 GFAFHN O=S(=O)(c1n[nH]c2cccc(N3CCNCC3)c21)c1cccc2ccccc21 ZINC000064393124 136156682 /nfs/dbraw/zinc/15/66/82/136156682.db2.gz CZHROXCCCQHSMO-UHFFFAOYSA-N 0 3 392.484 2.959 1 0 GFAFHN C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095580716 136182362 /nfs/dbraw/zinc/18/23/62/136182362.db2.gz RCUDMUZVZCVJCO-CYBMUJFWSA-N 0 3 398.898 2.786 1 0 GFAFHN O=C(Nc1cccc(F)c1)NC1(C(=O)N2CCN3CCC[C@H]3C2)CCCCC1 ZINC000004981935 204100111 /nfs/dbraw/zinc/10/01/11/204100111.db2.gz CDISWVAETGXUAI-SFHVURJKSA-N 0 3 388.487 2.957 3 0 GFAFHN C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000045189489 205092365 /nfs/dbraw/zinc/09/23/65/205092365.db2.gz ZYNKPRJYGBZGAV-NFAWXSAZSA-N 0 3 394.459 2.608 1 0 GFAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NCc1ccccc1 ZINC000045244854 205094555 /nfs/dbraw/zinc/09/45/55/205094555.db2.gz IGWDIUYQUQJIRL-ZFWWWQNUSA-N 0 3 386.521 2.816 1 0 GFAFHN CCc1c(Br)cc(O)c(OC)c1C(=O)NC[C@@H]1CCCN1CC ZINC000064446691 205189816 /nfs/dbraw/zinc/18/98/16/205189816.db2.gz OFVIWVBNYVKRLE-NSHDSACASA-N 0 3 385.302 2.940 1 0 GFAFHN O=S1(=O)N(CC[C@@H]2CNCCO2)c2cccc(F)c2N1c1ccccc1F ZINC000072114540 205304407 /nfs/dbraw/zinc/30/44/07/205304407.db2.gz HMXOXSKENXHTKZ-CYBMUJFWSA-N 0 3 395.431 2.546 1 0 GFAFHN CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C3CC3)CC1)C2(C)C ZINC000071316283 222180580 /nfs/dbraw/zinc/18/05/80/222180580.db2.gz PWMQUOFEZWCTAE-UHFFFAOYSA-N 0 3 387.528 2.846 1 0 GFAFHN C[C@@H]1CCC[C@H](C)N1C[C@@H](O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000045189484 205092471 /nfs/dbraw/zinc/09/24/71/205092471.db2.gz ZYNKPRJYGBZGAV-GUTXKFCHSA-N 0 3 394.459 2.608 1 0 GFAFHN CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2cccnc2)C1 ZINC000072108910 205305768 /nfs/dbraw/zinc/30/57/68/205305768.db2.gz LLVCSBQXVLWSIT-UHFFFAOYSA-N 0 3 394.454 2.907 1 0 GFAFHN CC(C)(C)NCC(=O)N1CCC[C@H]1C(=O)c1noc(C2(C)CCCCC2)n1 ZINC000028823357 581094191 /nfs/dbraw/zinc/09/41/91/581094191.db2.gz SXIQXONEHUAAII-AWEZNQCLSA-N 0 3 376.501 2.853 1 0 GFAFHN COc1ccc([C@@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 ZINC000027744007 207330605 /nfs/dbraw/zinc/33/06/05/207330605.db2.gz MDGHORXBYLKKAZ-MSOLQXFVSA-N 0 3 390.480 2.937 1 0 GFAFHN CCCCN1CC2(CCN(C[C@H](O)COc3ccccc3OC)CC2)OC1=O ZINC000028760041 207348733 /nfs/dbraw/zinc/34/87/33/207348733.db2.gz AXHBFXSQBQSROO-KRWDZBQOSA-N 0 3 392.496 2.522 1 0 GFAFHN CN(C)CCN1C(=O)c2cccc3c4[nH]c(-c5ccncc5)nc4cc(c32)C1=O ZINC000028825884 207349028 /nfs/dbraw/zinc/34/90/28/207349028.db2.gz FZAQXUJLIRIAMZ-UHFFFAOYSA-N 0 3 385.427 2.936 1 0 GFAFHN O=S(=O)(c1ccc(Cl)cc1)n1cc2c3c1cccc3N1CCNC[C@H]1C2 ZINC000169351351 136197268 /nfs/dbraw/zinc/19/72/68/136197268.db2.gz UUAAWZUEHMOCBC-OAHLLOKOSA-N 0 3 387.892 2.866 1 0 GFAFHN COc1ccc2c(c1)Sc1ccccc1N2NC(=O)CCN1CCN(C)CC1 ZINC000073142095 537002998 /nfs/dbraw/zinc/00/29/98/537002998.db2.gz NKDXKDSKOXRNRM-UHFFFAOYSA-N 0 3 398.532 2.967 1 0 GFAFHN COc1ccc(NC(=O)O[C@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1 ZINC000027895103 207331541 /nfs/dbraw/zinc/33/15/41/207331541.db2.gz DEGPKUSVWAXQCQ-WBAXXEDZSA-N 0 3 375.469 2.752 1 0 GFAFHN CN(C)CCN1C(=O)c2cccc3c4[nH]c(-c5cccn5C)nc4cc(c32)C1=O ZINC000028825881 207349971 /nfs/dbraw/zinc/34/99/71/207349971.db2.gz ITUXNMFQBYFWRD-UHFFFAOYSA-N 0 3 387.443 2.879 1 0 GFAFHN CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)N[C@H]1CCCc2ccccc21 ZINC000045245229 207652663 /nfs/dbraw/zinc/65/26/63/207652663.db2.gz IDROMEXQJBMJKF-MAZHCROVSA-N 0 3 398.532 2.913 1 0 GFAFHN O=C(O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5)c1ccccc1 ZINC000073162881 208033833 /nfs/dbraw/zinc/03/38/33/208033833.db2.gz PPRMAGAZSQCYCB-FNAHDJPLSA-N 0 3 391.423 2.613 1 0 GFAFHN O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OCc1ccccc1)OCO5 ZINC000073196549 208034995 /nfs/dbraw/zinc/03/49/95/208034995.db2.gz SGDVZQLKIZTDAA-XSEFMFLKSA-N 0 3 377.440 2.973 1 0 GFAFHN CO[C@@](C)(C(C)C)[C@H]1CN(c2ccc(F)c(-c3[nH]nc4ncccc43)n2)CCN1 ZINC000095583451 536819504 /nfs/dbraw/zinc/81/95/04/536819504.db2.gz PXRPXQKBRGMQJJ-IERDGZPVSA-N 0 3 398.486 2.998 1 0 GFAFHN CO[C@@](C)(C(C)C)[C@H]1CN(c2ccc(F)c(-c3n[nH]c4ncccc43)n2)CCN1 ZINC000095583451 536819509 /nfs/dbraw/zinc/81/95/09/536819509.db2.gz PXRPXQKBRGMQJJ-IERDGZPVSA-N 0 3 398.486 2.998 1 0 GFAFHN CN1CCCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1 ZINC000040431161 581100005 /nfs/dbraw/zinc/10/00/05/581100005.db2.gz RIVKJCNOYQAWOL-UHFFFAOYSA-N 0 3 388.475 2.796 1 0 GFAFHN N[C@@H](CC(=O)N1CCCc2[nH]nc(C(F)(F)F)c21)Cc1cc(F)ccc1F ZINC000014948988 207033535 /nfs/dbraw/zinc/03/35/35/207033535.db2.gz BTGOECKMNYMNRJ-LLVKDONJSA-N 0 3 388.340 2.946 1 0 GFAFHN N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CO[C@@H]1c1cc(F)c(F)cc1F ZINC000043172354 207631076 /nfs/dbraw/zinc/63/10/76/207631076.db2.gz SFQZPUQRACGEEI-JLBUNGTFSA-N 0 3 390.409 2.944 1 0 GFAFHN CNCc1oc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)nc1C(N)=O ZINC000028950205 207352166 /nfs/dbraw/zinc/35/21/66/207352166.db2.gz AMGCHWPBHACDMX-UHFFFAOYSA-N 0 3 380.326 2.736 1 0 GFAFHN CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ncccc5F)c4)n3n2)CC1 ZINC000096937467 208330826 /nfs/dbraw/zinc/33/08/26/208330826.db2.gz GRQCEUVWERREAF-UHFFFAOYSA-N 0 3 392.442 2.622 1 0 GFAFHN COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCSC3)C2)cc1 ZINC000027991789 581096092 /nfs/dbraw/zinc/09/60/92/581096092.db2.gz ZOJNVHBDZGHINU-XKQJLSEDSA-N 0 3 393.509 2.663 1 0 GFAFHN C[C@@H]([C@H](O)c1ccc2c(c1)CNC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1 ZINC000028952083 207350652 /nfs/dbraw/zinc/35/06/52/207350652.db2.gz LIIMZDKZANZWFU-XOBRGWDASA-N 0 3 399.466 2.866 1 0 GFAFHN [NH3+][C@@H]1CCCN(c2c(Br)cccc2C=C2SC(=O)[N-]C2=O)C1 ZINC000084652873 136175007 /nfs/dbraw/zinc/17/50/07/136175007.db2.gz PYWZTKODXYPZLR-VPMLRQHESA-N 0 3 382.283 2.701 1 0 GFAFHN CC(C)[C@H]1CCCN1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028891860 207350940 /nfs/dbraw/zinc/35/09/40/207350940.db2.gz HGEFPGVVQSTWMX-PKOBYXMFSA-N 0 3 376.522 2.599 1 0 GFAFHN COc1cc2c3c(n(CCCN(C)C)c(=O)c2cc1OC)-c1cccnc1C3=O ZINC000084588025 208094375 /nfs/dbraw/zinc/09/43/75/208094375.db2.gz KSGBTUTXJASBMO-UHFFFAOYSA-N 0 3 393.443 2.577 1 0 GFAFHN Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2ccc([O-])cc2o1 ZINC000084655065 211172891 /nfs/dbraw/zinc/17/28/91/211172891.db2.gz JPWGMNSPCZZICA-UHFFFAOYSA-N 0 3 376.420 2.966 1 0 GFAFHN O=C(Cn1ncc2c1c1ccccc1oc2=O)N1CCN(C2CCCCC2)CC1 ZINC000020215829 210324456 /nfs/dbraw/zinc/32/44/56/210324456.db2.gz ZIXWDMOOPZXCBT-UHFFFAOYSA-N 0 3 394.475 2.620 1 0 GFAFHN CCC(=O)NC1CCN(CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1 ZINC000064553818 136156902 /nfs/dbraw/zinc/15/69/02/136156902.db2.gz CFQOEMCBCQUDPC-UHFFFAOYSA-N 0 3 379.451 2.625 1 0 GFAFHN CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]cnc3c2)CC1 ZINC000013819783 210091283 /nfs/dbraw/zinc/09/12/83/210091283.db2.gz SMACVUOAVLWPKO-MRXNPFEDSA-N 0 3 376.526 2.838 1 0 GFAFHN [NH3+]CCC(=O)Nc1ccc2c(c1)n[n-]c2S(=O)(=O)c1cccc2ccccc21 ZINC000066167120 211001541 /nfs/dbraw/zinc/00/15/41/211001541.db2.gz LLZGCYHPURCHJM-UHFFFAOYSA-N 0 3 394.456 2.836 1 0 GFAFHN [NH3+]CCC(=O)Nc1ccc2c(c1)[n-]nc2S(=O)(=O)c1cccc2ccccc21 ZINC000066167120 211001545 /nfs/dbraw/zinc/00/15/45/211001545.db2.gz LLZGCYHPURCHJM-UHFFFAOYSA-N 0 3 394.456 2.836 1 0 GFAFHN CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 ZINC000013832109 210093345 /nfs/dbraw/zinc/09/33/45/210093345.db2.gz IMYIXKWHJNYXNZ-INIZCTEOSA-N 0 3 398.334 2.691 1 0 GFAFHN N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CO[C@@H]1c1cc(F)ccc1F ZINC000096284067 211331381 /nfs/dbraw/zinc/33/13/81/211331381.db2.gz NRTUDFQDPVFTRM-MURWCNHISA-N 0 3 388.340 2.880 1 0 GFAFHN CN1CC[C@]23Cc4nc5c(O)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095560458 211277457 /nfs/dbraw/zinc/27/74/57/211277457.db2.gz WKYUIXGZVZDIIN-GMKZXUHWSA-N 0 3 388.467 2.674 1 0 GFAFHN CN1C(=O)[C@@H]2C[C@@H]3[C@@H]4Nc5ccc(Cl)cc5C(C)(C)[C@@H]4CN3[C@H]2N(C)C1=O ZINC000066112035 211001857 /nfs/dbraw/zinc/00/18/57/211001857.db2.gz LEEFVVZQTDQNSU-MNGYRCLDSA-N 0 3 388.899 2.582 1 0 GFAFHN O=C(Nc1ccccc1N1CCNCC1)c1cc(-c2ccc3c(c2)OCO3)on1 ZINC000084727514 136175102 /nfs/dbraw/zinc/17/51/02/136175102.db2.gz BIXJAPFHJDNHHQ-UHFFFAOYSA-N 0 3 392.415 2.732 1 0 GFAFHN Cn1cc(C2=C(c3c4ccccc4n4c3CNCC4)C(=O)NC2=O)c2ccccc21 ZINC000013861123 210095621 /nfs/dbraw/zinc/09/56/21/210095621.db2.gz WGLDKILPHLGLGQ-UHFFFAOYSA-N 0 3 396.450 2.803 1 0 GFAFHN COc1ccccc1C=C1CNCC2C1=NC(=O)N[C@@H]2c1ccccc1OC ZINC000096270598 211328560 /nfs/dbraw/zinc/32/85/60/211328560.db2.gz DXATVGLTSADZAU-RKZJEGACSA-N 0 3 377.444 2.999 1 0 GFAFHN CCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1 ZINC000095587942 211280411 /nfs/dbraw/zinc/28/04/11/211280411.db2.gz XYJGESNOBLCYIX-SFHVURJKSA-N 0 3 385.508 2.909 1 0 GFAFHN COc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O ZINC000066104964 211002365 /nfs/dbraw/zinc/00/23/65/211002365.db2.gz VHRWFKCDPVKNGE-UHFFFAOYSA-N 0 3 386.477 2.668 1 0 GFAFHN O=C(OC1CC2CC1C1CCCCN1C2=O)N1CCN(c2ccccc2)CC1 ZINC000095570940 136182219 /nfs/dbraw/zinc/18/22/19/136182219.db2.gz VBQMMEXSTHWJJH-VBSBHUPXSA-N 0 3 383.492 2.735 1 0 GFAFHN NC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000013449308 210060930 /nfs/dbraw/zinc/06/09/30/210060930.db2.gz ICAWTAHWBSSMPY-WMLDXEAASA-N 0 3 398.334 2.867 1 0 GFAFHN O=c1ccnc2c(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cccn12 ZINC000084757213 211174856 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