smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC000439290060 1070256220 /nfs/dbraw/zinc/25/62/20/1070256220.db2.gz SMUNZRQAXVHTKX-JTQLQIEISA-N 0 2 415.438 -0.163 20 30 HBEDLN C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC1 ZINC000439290061 1070256070 /nfs/dbraw/zinc/25/60/70/1070256070.db2.gz SMUNZRQAXVHTKX-SNVBAGLBSA-N 0 2 415.438 -0.163 20 30 HBEDLN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)N=c1ncn(Cc2ccccc2)[nH]1 ZINC000527338857 1069034314 /nfs/dbraw/zinc/03/43/14/1069034314.db2.gz JWESHBZXFLAPGN-UHFFFAOYSA-N 0 2 407.438 -0.045 20 30 HBEDLN Cn1cc(S(=O)(=O)Nc2cc(C#N)c(Br)cn2)c(=O)n(C)c1=O ZINC000542712565 1069478655 /nfs/dbraw/zinc/47/86/55/1069478655.db2.gz SUIWESJMYHOZJY-UHFFFAOYSA-N 0 2 400.214 -0.086 20 30 HBEDLN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)NCCOc1ccc2c(c1)OCO2 ZINC000556410732 1071930869 /nfs/dbraw/zinc/93/08/69/1071930869.db2.gz WXISLQTWHQHARI-UHFFFAOYSA-N 0 2 410.408 -0.133 20 30 HBEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC)nc2)N(CC(=O)NCCOC)C1=O ZINC000726887461 1069868696 /nfs/dbraw/zinc/86/86/96/1069868696.db2.gz FJQQUICMJFFOAF-GFCCVEGCSA-N 0 2 409.468 -0.080 20 30 HBEDLN CNC(=O)CC1SC(=Nc2ccc(OC)nc2)N(CC(=O)NCCOC)C1=O ZINC000726887461 1069868660 /nfs/dbraw/zinc/86/86/60/1069868660.db2.gz FJQQUICMJFFOAF-GFCCVEGCSA-N 0 2 409.468 -0.080 20 30 HBEDLN C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1 ZINC000731982305 1069812976 /nfs/dbraw/zinc/81/29/76/1069812976.db2.gz MEJPRQQECFBBSX-UHFFFAOYSA-N 0 2 420.429 -0.056 20 30 HBEDLN C=CCn1c(=O)c2ccc(C(=O)N3CCN(S(N)(=O)=O)CC3)cc2[nH]c1=S ZINC000732066033 1069814904 /nfs/dbraw/zinc/81/49/04/1069814904.db2.gz DUSSMDYPGNLOQU-UHFFFAOYSA-N 0 2 409.493 -0.168 20 30 HBEDLN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3SC(=N)NC3=O)CC2)cc1 ZINC000742492606 1070028307 /nfs/dbraw/zinc/02/83/07/1070028307.db2.gz LDCLRXOWKFYEIZ-CYBMUJFWSA-N 0 2 407.477 -0.052 20 30 HBEDLN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3SC(=N)NC3=O)CC2)cc1 ZINC000742492607 1070028568 /nfs/dbraw/zinc/02/85/68/1070028568.db2.gz LDCLRXOWKFYEIZ-ZDUSSCGKSA-N 0 2 407.477 -0.052 20 30 HBEDLN CNC(=O)C[C@H]1S/C(=N/CCc2ccccn2)N(CCc2nnnn2C)C1=O ZINC000771550802 1070274791 /nfs/dbraw/zinc/27/47/91/1070274791.db2.gz ZSEPRORZFQAPHM-HZDTVXMRSA-N 0 2 402.484 -0.174 20 30 HBEDLN CNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N(CCc2nnnn2C)C1=O ZINC000771550829 1070274690 /nfs/dbraw/zinc/27/46/90/1070274690.db2.gz ZSEPRORZFQAPHM-ITEXZYEPSA-N 0 2 402.484 -0.174 20 30 HBEDLN CNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(CCc2nnnn2C)C1=O ZINC000771550833 1070274621 /nfs/dbraw/zinc/27/46/21/1070274621.db2.gz ZSEPRORZFQAPHM-PWLTZZKVSA-N 0 2 402.484 -0.174 20 30 HBEDLN CNC(=O)C[C@@H]1S/C(=N/CCc2ccccn2)N(CCc2nnnn2C)C1=O ZINC000771550837 1070274837 /nfs/dbraw/zinc/27/48/37/1070274837.db2.gz ZSEPRORZFQAPHM-XXADUYMVSA-N 0 2 402.484 -0.174 20 30 HBEDLN CNC(=O)C[C@H]1SC(=Nc2ccc(OC)nc2)N(CCc2nnnn2C)C1=O ZINC000771554584 1070274636 /nfs/dbraw/zinc/27/46/36/1070274636.db2.gz XZQVMGIMZUQIAR-LLVKDONJSA-N 0 2 404.456 -0.076 20 30 HBEDLN CNC(=O)CC1SC(=Nc2ccc(OC)nc2)N(CCc2nnnn2C)C1=O ZINC000771554584 1070274624 /nfs/dbraw/zinc/27/46/24/1070274624.db2.gz XZQVMGIMZUQIAR-LLVKDONJSA-N 0 2 404.456 -0.076 20 30 HBEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)nc2)N(CCc2nnnn2C)C1=O ZINC000771554585 1070274916 /nfs/dbraw/zinc/27/49/16/1070274916.db2.gz XZQVMGIMZUQIAR-NSHDSACASA-N 0 2 404.456 -0.076 20 30 HBEDLN CNC(=O)CC1SC(=Nc2ccc(OC)nc2)N(CCc2nnnn2C)C1=O ZINC000771554585 1070274899 /nfs/dbraw/zinc/27/48/99/1070274899.db2.gz XZQVMGIMZUQIAR-NSHDSACASA-N 0 2 404.456 -0.076 20 30 HBEDLN Cn1cc(S(=O)(=O)NN=Cc2cccc(Br)c2O)c(=O)n(C)c1=O ZINC000771891352 1070283311 /nfs/dbraw/zinc/28/33/11/1070283311.db2.gz NDQPUZHBHAXZPD-UHFFFAOYSA-N 0 2 417.241 -0.136 20 30 HBEDLN CCN=c1nc2[n-]nc(SCC(=O)NCCn3cnc(C#N)n3)n2c(NCC)[nH+]1 ZINC000804619790 1070561610 /nfs/dbraw/zinc/56/16/10/1070561610.db2.gz DTRXRFGYZNZXLJ-UHFFFAOYSA-N 0 2 416.475 -0.824 20 30 HBEDLN C=CCn1c(=O)c2ccc(C(=O)NCCNS(=O)(=O)N(C)C)cc2[nH]c1=S ZINC000816590053 1070949564 /nfs/dbraw/zinc/94/95/64/1070949564.db2.gz QDHMIHLKXFRGGN-UHFFFAOYSA-N 0 2 411.509 -0.003 20 30 HBEDLN C=CCn1c(=O)c2ccc(C(=O)NCCOCCS(N)(=O)=O)cc2[nH]c1=S ZINC000816594489 1070949550 /nfs/dbraw/zinc/94/95/50/1070949550.db2.gz FPLQYUZTBSLGMH-UHFFFAOYSA-N 0 2 412.493 -0.094 20 30 HBEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@H]2CCCN(O)C2=O)c1O ZINC000820470725 1070996091 /nfs/dbraw/zinc/99/60/91/1070996091.db2.gz DUKIPEOUXRREQF-BETUJISGSA-N 0 2 406.395 -0.388 20 30 HBEDLN O=C(N[C@@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@@H]2CCCN(O)C2=O)c1O ZINC000820470726 1070996181 /nfs/dbraw/zinc/99/61/81/1070996181.db2.gz DUKIPEOUXRREQF-CHWSQXEVSA-N 0 2 406.395 -0.388 20 30 HBEDLN O=C(N[C@H]1CCCN(O)C1=O)c1cccc(C(=O)N[C@H]2CCCN(O)C2=O)c1O ZINC000820470727 1070996263 /nfs/dbraw/zinc/99/62/63/1070996263.db2.gz DUKIPEOUXRREQF-STQMWFEESA-N 0 2 406.395 -0.388 20 30 HBEDLN N#Cc1cn(CC(=O)NCc2ccccc2OCC[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001136429221 1071001598 /nfs/dbraw/zinc/00/15/98/1071001598.db2.gz CJGDGXIFWVXWKY-UHFFFAOYSA-N 0 2 413.434 -0.152 20 30 HBEDLN C=C[C@@H]1C[C@]1(Nc1cc(N2CCN(C)C(=O)C2)[nH+]cn1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170744243 1070882782 /nfs/dbraw/zinc/88/27/82/1070882782.db2.gz QZNONEOCADELNT-KZULUSFZSA-N 0 2 420.495 -0.280 20 30 HBEDLN C=C[C@@H]1C[C@]1(Nc1cc(N2CCN(C)C(=O)C2)nc[nH+]1)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001170744243 1070882768 /nfs/dbraw/zinc/88/27/68/1070882768.db2.gz QZNONEOCADELNT-KZULUSFZSA-N 0 2 420.495 -0.280 20 30 HBEDLN C[N@H+]1CCCn2nc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cc2C1 ZINC001175105686 1071201584 /nfs/dbraw/zinc/20/15/84/1071201584.db2.gz XONCZYHCRODOHV-CYBMUJFWSA-N 0 2 407.433 -0.125 20 30 HBEDLN C[N@@H+]1CCCn2nc(C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])cc2C1 ZINC001175105686 1071201563 /nfs/dbraw/zinc/20/15/63/1071201563.db2.gz XONCZYHCRODOHV-CYBMUJFWSA-N 0 2 407.433 -0.125 20 30 HBEDLN C[N@H+]1CCCn2nc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cc2C1 ZINC001175105690 1071201437 /nfs/dbraw/zinc/20/14/37/1071201437.db2.gz XONCZYHCRODOHV-ZDUSSCGKSA-N 0 2 407.433 -0.125 20 30 HBEDLN C[N@@H+]1CCCn2nc(C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])cc2C1 ZINC001175105690 1071201430 /nfs/dbraw/zinc/20/14/30/1071201430.db2.gz XONCZYHCRODOHV-ZDUSSCGKSA-N 0 2 407.433 -0.125 20 30 HBEDLN C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)CC1 ZINC001175515022 1071208669 /nfs/dbraw/zinc/20/86/69/1071208669.db2.gz OCGGJQBHDWTTDH-UHFFFAOYSA-N 0 2 407.427 -0.058 20 30 HBEDLN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001179587897 1071323317 /nfs/dbraw/zinc/32/33/17/1071323317.db2.gz SSLPRKUENWEIRM-KBPBESRZSA-N 0 2 421.454 -0.056 20 30 HBEDLN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001179587897 1071323301 /nfs/dbraw/zinc/32/33/01/1071323301.db2.gz SSLPRKUENWEIRM-KBPBESRZSA-N 0 2 421.454 -0.056 20 30 HBEDLN CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC001180785058 1071356375 /nfs/dbraw/zinc/35/63/75/1071356375.db2.gz SSBIINHYHDYJGM-STQMWFEESA-N 0 2 422.442 -0.165 20 30 HBEDLN CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC001180785058 1071356362 /nfs/dbraw/zinc/35/63/62/1071356362.db2.gz SSBIINHYHDYJGM-STQMWFEESA-N 0 2 422.442 -0.165 20 30 HBEDLN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001182982931 1071442202 /nfs/dbraw/zinc/44/22/02/1071442202.db2.gz DDUPSQYHXIZOIU-UBHSHLNASA-N 0 2 410.475 -0.413 20 30 HBEDLN CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC001182982932 1071442793 /nfs/dbraw/zinc/44/27/93/1071442793.db2.gz DDUPSQYHXIZOIU-XBFCOCLRSA-N 0 2 410.475 -0.413 20 30 HBEDLN Cn1c(=O)[nH]c(N2CCC(N(CC(F)(F)F)S(C)(=O)=O)CC2)c(C#N)c1=O ZINC001185394965 1071513915 /nfs/dbraw/zinc/51/39/15/1071513915.db2.gz UETVRHKTTVCAOP-UHFFFAOYSA-N 0 2 409.390 -0.262 20 30 HBEDLN N#Cc1c[nH]c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1=O ZINC001189575113 1071627558 /nfs/dbraw/zinc/62/75/58/1071627558.db2.gz SQXQAAIVZCAYSY-UHFFFAOYSA-N 0 2 421.410 -0.920 20 30 HBEDLN C=CCC1(S(=O)(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1 ZINC001190773321 1071645496 /nfs/dbraw/zinc/64/54/96/1071645496.db2.gz VQXYWALXRMHKTI-ADGXKJENSA-N 0 2 411.440 -0.712 20 30 HBEDLN C=CCC1(S(=O)(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1 ZINC001190773327 1071645407 /nfs/dbraw/zinc/64/54/07/1071645407.db2.gz VQXYWALXRMHKTI-SDBHATRESA-N 0 2 411.440 -0.712 20 30 HBEDLN CCOC(=O)[C@H](NS(=O)(=O)[C@@H](C)C#N)[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC001193170705 1071678446 /nfs/dbraw/zinc/67/84/46/1071678446.db2.gz QRHLYEUVYAGZIL-GDLCADMTSA-N 0 2 404.466 -0.113 20 30 HBEDLN CCOC(=O)[C@H](NS(=O)(=O)[C@H](C)C#N)[C@@H](O)c1ccc(S(C)(=O)=O)cc1 ZINC001193170712 1071678355 /nfs/dbraw/zinc/67/83/55/1071678355.db2.gz QRHLYEUVYAGZIL-HONMWMINSA-N 0 2 404.466 -0.113 20 30 HBEDLN