smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccnc([N-]S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]2COC[C@H]2O)c1 ZINC000349532538 530108563 /nfs/dbraw/zinc/10/85/63/530108563.db2.gz COZNBSREKDWEDM-VXGBXAGGSA-N -2 3 390.443 -1.236 20 30 GAEDHL N#Cc1ccc([N-]S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]2COC[C@H]2O)nc1 ZINC000349534025 530181215 /nfs/dbraw/zinc/18/12/15/530181215.db2.gz HBNVLGNTTFCVDA-VXGBXAGGSA-N -2 3 390.443 -1.236 20 30 GAEDHL N#Cc1cccc([N-]S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]2COC[C@H]2O)n1 ZINC000349538271 530108763 /nfs/dbraw/zinc/10/87/63/530108763.db2.gz SMPNUZRVDDERQF-VXGBXAGGSA-N -2 3 390.443 -1.236 20 30 GAEDHL N#Cc1cccnc1[N-]S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1COC[C@H]1O ZINC000349539387 530108756 /nfs/dbraw/zinc/10/87/56/530108756.db2.gz WOMRPMQTPXAFIR-VXGBXAGGSA-N -2 3 390.443 -1.236 20 30 GAEDHL N#Cc1cnc([N-]S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]2COC[C@H]2O)s1 ZINC000594637141 530180893 /nfs/dbraw/zinc/18/08/93/530180893.db2.gz AEJRNWSIMRKLCO-NXEZZACHSA-N -2 3 396.472 -1.174 20 30 GAEDHL C[C@H](CC(=O)[N-]S(=O)(=O)CC(N)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000766929083 637407525 /nfs/dbraw/zinc/40/75/25/637407525.db2.gz KKJJPFOLURVZFH-MRVPVSSYSA-N -2 3 388.427 -1.565 20 30 GAEDHL C[C@@H](CC(=O)[N-]S(=O)(=O)CC(N)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000766929090 637407553 /nfs/dbraw/zinc/40/75/53/637407553.db2.gz KKJJPFOLURVZFH-QMMMGPOBSA-N -2 3 388.427 -1.565 20 30 GAEDHL COC(=O)c1ccc([O-])c(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000771897246 1075006354 /nfs/dbraw/zinc/00/63/54/1075006354.db2.gz KLQCABFSRYGABY-UHFFFAOYSA-N -2 3 396.381 -1.111 20 30 GAEDHL CS(=O)(=O)[N-]C(=O)CCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000800552464 637496868 /nfs/dbraw/zinc/49/68/68/637496868.db2.gz XOUMGRVFXLOQQC-UHFFFAOYSA-N -2 3 388.427 -1.693 20 30 GAEDHL Cn1cc(S(=O)(=O)[N-]N=Cc2cccc(-c3nn[n-]n3)c2)c(=O)n(C)c1=O ZINC000822684562 607375401 /nfs/dbraw/zinc/37/54/01/607375401.db2.gz BGINJCYLDBDLTP-UHFFFAOYSA-N -2 3 390.385 -1.424 20 30 GAEDHL Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(-c3nn[n-]n3)cc2)c(=O)n(C)c1=O ZINC000822684715 607375319 /nfs/dbraw/zinc/37/53/19/607375319.db2.gz FTZWOKPKQABVGK-UHFFFAOYSA-N -2 3 390.385 -1.424 20 30 GAEDHL Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(-c3nn[n-]n3)s2)c(=O)n(C)c1=O ZINC000822685306 607375008 /nfs/dbraw/zinc/37/50/08/607375008.db2.gz WZSSETPDPUIAGK-UHFFFAOYSA-N -2 3 396.414 -1.362 20 30 GAEDHL Cn1cc(S(=O)(=O)[N-]N=Cc2cc(-c3nn[n-]n3)cs2)c(=O)n(C)c1=O ZINC000822685318 607375567 /nfs/dbraw/zinc/37/55/67/607375567.db2.gz XEGGOKPGXIXNJP-UHFFFAOYSA-N -2 3 396.414 -1.362 20 30 GAEDHL Cn1cc(S(=O)(=O)[N-]N=Cc2ccccc2-c2nn[n-]n2)c(=O)n(C)c1=O ZINC000826362451 607890358 /nfs/dbraw/zinc/89/03/58/607890358.db2.gz SOBJIPYOEQKQLT-UHFFFAOYSA-N -2 3 390.385 -1.424 20 30 GAEDHL COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CCn1cc(C#N)c(=O)[n-]c1=O ZINC000912553600 1074497206 /nfs/dbraw/zinc/49/72/06/1074497206.db2.gz MOSODFZZDRINQD-UHFFFAOYSA-N -2 3 382.358 -1.383 20 30 GAEDHL C=C[C@@H]1C[C@]1([N-]S(=O)(=O)CS(C)(=O)=O)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001260594640 1074200432 /nfs/dbraw/zinc/20/04/32/1074200432.db2.gz ANUHUQKACNGDGO-LDYMZIIASA-N -2 3 386.473 -1.539 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ccc(-c4nn[n-]n4)nc3)CC2)c(C#N)c1=O ZINC001571152253 952681910 /nfs/dbraw/zinc/68/19/10/952681910.db2.gz GFQMHLYWAHNOKC-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ccc(-c4nnn[n-]4)nc3)CC2)c(C#N)c1=O ZINC001571152253 952681905 /nfs/dbraw/zinc/68/19/05/952681905.db2.gz GFQMHLYWAHNOKC-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)c(C#N)c1=O ZINC001581747553 1075780758 /nfs/dbraw/zinc/78/07/58/1075780758.db2.gz DLTUSGADOXQWBM-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ccc(-c4nnn[n-]4)cn3)CC2)c(C#N)c1=O ZINC001581747553 1075780749 /nfs/dbraw/zinc/78/07/49/1075780749.db2.gz DLTUSGADOXQWBM-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3cc(-c4nn[n-]n4)ccn3)CC2)c(C#N)c1=O ZINC001581748192 1075781074 /nfs/dbraw/zinc/78/10/74/1075781074.db2.gz RTRHNBWHUCHISZ-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3cc(-c4nnn[n-]4)ccn3)CC2)c(C#N)c1=O ZINC001581748192 1075781069 /nfs/dbraw/zinc/78/10/69/1075781069.db2.gz RTRHNBWHUCHISZ-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3cnccc3-c3nn[n-]n3)CC2)c(C#N)c1=O ZINC001592543404 1076185252 /nfs/dbraw/zinc/18/52/52/1076185252.db2.gz JTZIDUDBOVBFGV-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3cnccc3-c3nnn[n-]3)CC2)c(C#N)c1=O ZINC001592543404 1076185248 /nfs/dbraw/zinc/18/52/48/1076185248.db2.gz JTZIDUDBOVBFGV-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC001592666354 1076195850 /nfs/dbraw/zinc/19/58/50/1076195850.db2.gz YSVYOAYGXJNUAJ-JTQLQIEISA-N -2 3 375.370 -1.159 20 30 GAEDHL N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nnn[n-]2)nc1 ZINC001592666355 1076195759 /nfs/dbraw/zinc/19/57/59/1076195759.db2.gz YSVYOAYGXJNUAJ-SNVBAGLBSA-N -2 3 375.370 -1.159 20 30 GAEDHL O=C([O-])COCCOCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC001595112875 951918780 /nfs/dbraw/zinc/91/87/80/951918780.db2.gz MYWIRRYJPUNFCF-UHFFFAOYSA-N -2 3 385.398 -1.041 20 30 GAEDHL CN1C[C@@H](C(=O)[O-])N(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1=O ZINC001598565737 993141854 /nfs/dbraw/zinc/14/18/54/993141854.db2.gz ZRQHLSIPHUPEQA-JTQLQIEISA-N -2 3 380.382 -1.521 20 30 GAEDHL CN1C[C@H](C(=O)[O-])N(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1=O ZINC001598565738 993141692 /nfs/dbraw/zinc/14/16/92/993141692.db2.gz ZRQHLSIPHUPEQA-SNVBAGLBSA-N -2 3 380.382 -1.521 20 30 GAEDHL C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]c1nn(C)cc1-c1nnn[n-]1 ZINC001602724299 1076272725 /nfs/dbraw/zinc/27/27/25/1076272725.db2.gz CHILKNJUXJNVFM-UHFFFAOYSA-N -2 3 388.435 -1.715 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ncccc3-c3nn[n-]n3)CC2)c(C#N)c1=O ZINC001606202494 1076358930 /nfs/dbraw/zinc/35/89/30/1076358930.db2.gz OCLRTNZDGLNSDM-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL Cn1c(=O)[n-]c(N2CCN(c3ncccc3-c3nnn[n-]3)CC2)c(C#N)c1=O ZINC001606202494 1076358924 /nfs/dbraw/zinc/35/89/24/1076358924.db2.gz OCLRTNZDGLNSDM-UHFFFAOYSA-N -2 3 380.372 -1.153 20 30 GAEDHL