smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1[n-]c(=O)c(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1C#N ZINC000027608768 1079890093 /nfs/dbraw/zinc/89/00/93/1079890093.db2.gz LESKJROALHGCEA-UHFFFAOYSA-N -1 2 420.476 0.749 20 0 HCADLM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)c(NS(C)(=O)=O)c2)cn1C ZINC000031668433 1079707721 /nfs/dbraw/zinc/70/77/21/1079707721.db2.gz KJIMARDOKVDUBY-UHFFFAOYSA-N -1 2 416.481 0.566 20 0 HCADLM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000054294682 1080101192 /nfs/dbraw/zinc/10/11/92/1080101192.db2.gz UFLDEOXBHTWBON-UHFFFAOYSA-N -1 2 400.434 0.771 20 0 HCADLM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 ZINC000055678787 1078031489 /nfs/dbraw/zinc/03/14/89/1078031489.db2.gz BSHUUJMENWXYCJ-UHFFFAOYSA-N -1 2 404.397 0.981 20 0 HCADLM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1cc(F)cc(S(N)(=O)=O)c1 ZINC000057119825 1079867414 /nfs/dbraw/zinc/86/74/14/1079867414.db2.gz KWZIMHWPAWPFPT-UHFFFAOYSA-N -1 2 418.424 0.910 20 0 HCADLM COc1cc(C(=O)NCCN2CC[NH+](C)CC2)cc(NS(C)(=O)=O)c1OC ZINC000463349054 1075703403 /nfs/dbraw/zinc/70/34/03/1075703403.db2.gz KUTJZCNGHBBRJV-UHFFFAOYSA-N -1 2 400.501 0.053 20 0 HCADLM Cc1cc(C(=O)[O-])ccc1S(=O)(=O)Nc1ccn(CC(=O)N2CCOCC2)n1 ZINC000466291623 1081062564 /nfs/dbraw/zinc/06/25/64/1081062564.db2.gz VNEXGLINMHWPNJ-UHFFFAOYSA-N -1 2 408.436 0.549 20 0 HCADLM COC(=O)Cn1cc(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cn1 ZINC000493670687 1077361328 /nfs/dbraw/zinc/36/13/28/1077361328.db2.gz ULSINJOBOIUVBE-UHFFFAOYSA-N -1 2 403.800 0.974 20 0 HCADLM Cn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3nncs3)cc2)cn1 ZINC000534151529 1074578386 /nfs/dbraw/zinc/57/83/86/1074578386.db2.gz RMICLDNPIIRNQP-UHFFFAOYSA-N -1 2 400.467 0.873 20 0 HCADLM O=C(CNC(=O)c1ccc(O)cc1)NC[C@H]1CN(C(=O)c2ccccc2)[C@H]2CC[N@H+]1C2 ZINC000535047834 1074749661 /nfs/dbraw/zinc/74/96/61/1074749661.db2.gz ZEACRQMOSAYYPG-OALUTQOASA-N -1 2 422.485 0.837 20 0 HCADLM COc1cc(C(=O)[O-])c(F)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000535136233 1074757945 /nfs/dbraw/zinc/75/79/45/1074757945.db2.gz ABBIXKZGHAAJJV-UHFFFAOYSA-N -1 2 404.397 0.981 20 0 HCADLM CNS(=O)(=O)c1cc(C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)co1 ZINC000535137559 1074757861 /nfs/dbraw/zinc/75/78/61/1074757861.db2.gz JXCADSVWFDBMPF-UHFFFAOYSA-N -1 2 420.491 0.505 20 0 HCADLM COc1cc(C(=O)[O-])c(F)cc1NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C ZINC000535137923 1074758006 /nfs/dbraw/zinc/75/80/06/1074758006.db2.gz MWUFPMVIYYCMHQ-UHFFFAOYSA-N -1 2 424.366 0.681 20 0 HCADLM COC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(S(C)(=O)=O)c2)cn1 ZINC000539855215 1075489066 /nfs/dbraw/zinc/48/90/66/1075489066.db2.gz UUZKTMKOSLFFFN-UHFFFAOYSA-N -1 2 414.417 0.771 20 0 HCADLM CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])cc1F ZINC000540292336 1075617247 /nfs/dbraw/zinc/61/72/47/1075617247.db2.gz OPIZSQFYYCQHJC-UHFFFAOYSA-N -1 2 406.417 0.820 20 0 HCADLM COc1nccnc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccnn2C)cc1 ZINC000540654371 1075749529 /nfs/dbraw/zinc/74/95/29/1075749529.db2.gz LMODMVWGTLUSCZ-UHFFFAOYSA-N -1 2 424.464 0.820 20 0 HCADLM CCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)[nH]n1 ZINC000542836417 1080348445 /nfs/dbraw/zinc/34/84/45/1080348445.db2.gz BEAIGFRJQNSLNT-JTQLQIEISA-N -1 2 422.419 0.825 20 0 HCADLM CCOC(=O)c1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)[nH]n1 ZINC000542836418 1080348634 /nfs/dbraw/zinc/34/86/34/1080348634.db2.gz BEAIGFRJQNSLNT-SNVBAGLBSA-N -1 2 422.419 0.825 20 0 HCADLM COc1c(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cccc1C(N)=O ZINC000542985386 1080680137 /nfs/dbraw/zinc/68/01/37/1080680137.db2.gz FQMZLWDCGXFFPF-UHFFFAOYSA-N -1 2 407.404 0.409 20 0 HCADLM COc1ccc(S(=O)(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1C(=O)[O-] ZINC000604972170 1073875882 /nfs/dbraw/zinc/87/58/82/1073875882.db2.gz BUZMZBUKWBFWMU-UHFFFAOYSA-N -1 2 424.435 0.250 20 0 HCADLM Cc1cc(C)c(S(=O)(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1C(=O)[O-] ZINC000604972235 1073875934 /nfs/dbraw/zinc/87/59/34/1073875934.db2.gz HNWWQLGFYHVGNM-UHFFFAOYSA-N -1 2 422.463 0.858 20 0 HCADLM O=C([O-])COc1ccc(S(=O)(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1 ZINC000604972272 1073875841 /nfs/dbraw/zinc/87/58/41/1073875841.db2.gz KWBDMCBFYNVGEX-UHFFFAOYSA-N -1 2 424.435 0.006 20 0 HCADLM Cc1ccc(S(=O)(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1C(=O)[O-] ZINC000604972437 1073875917 /nfs/dbraw/zinc/87/59/17/1073875917.db2.gz XXIOTBLLWHAOQN-UHFFFAOYSA-N -1 2 408.436 0.549 20 0 HCADLM O=C([O-])CNC(=O)c1ccc(S(=O)(=O)Nc2cnn(-c3ncccn3)c2)cc1 ZINC000606344466 1074157057 /nfs/dbraw/zinc/15/70/57/1074157057.db2.gz QJHWLMKVDBKMPY-UHFFFAOYSA-N -1 2 402.392 0.278 20 0 HCADLM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(-c3ncccn3)c2)cc2c1OCCO2 ZINC000606344489 1074156894 /nfs/dbraw/zinc/15/68/94/1074156894.db2.gz SPOBMLCDTGNCMK-UHFFFAOYSA-N -1 2 403.376 0.933 20 0 HCADLM COc1cc(S(N)(=O)=O)c(OC)cc1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000606826944 1074230240 /nfs/dbraw/zinc/23/02/40/1074230240.db2.gz LZOHRHNTHPCNDX-UHFFFAOYSA-N -1 2 416.433 0.850 20 0 HCADLM O=C([O-])CNC(=O)c1ccc(S(=O)(=O)Nc2cnn(-c3ccccn3)c2)cc1 ZINC000606827004 1074229997 /nfs/dbraw/zinc/22/99/97/1074229997.db2.gz MTPYAYIEMHXJRQ-UHFFFAOYSA-N -1 2 401.404 0.883 20 0 HCADLM COc1cc(S(N)(=O)=O)c(OC)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000606827368 1074230302 /nfs/dbraw/zinc/23/03/02/1074230302.db2.gz OAZWEQDBJMSGGB-UHFFFAOYSA-N -1 2 416.433 0.850 20 0 HCADLM COc1cc(S(N)(=O)=O)c(OC)cc1NS(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000606828338 1074230715 /nfs/dbraw/zinc/23/07/15/1074230715.db2.gz NZOSKFIHAKLVHT-UHFFFAOYSA-N -1 2 422.462 0.912 20 0 HCADLM O=C([O-])c1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2O)c[nH]1 ZINC000607104139 1074271995 /nfs/dbraw/zinc/27/19/95/1074271995.db2.gz XTOQLLRTPZQTLQ-UHFFFAOYSA-N -1 2 401.422 0.660 20 0 HCADLM Cn1cc(S(=O)(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2O)cc1C(=O)[O-] ZINC000607104144 1074271955 /nfs/dbraw/zinc/27/19/55/1074271955.db2.gz YDDFGVHRICESOA-UHFFFAOYSA-N -1 2 415.449 0.670 20 0 HCADLM O=C([O-])CCc1ccc(S(=O)(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)cc1 ZINC000607614895 1074339460 /nfs/dbraw/zinc/33/94/60/1074339460.db2.gz CKFXXJIAUYRVKB-UHFFFAOYSA-N -1 2 422.463 0.560 20 0 HCADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cn1 ZINC000607617146 1074340354 /nfs/dbraw/zinc/34/03/54/1074340354.db2.gz KLCUGWPSKYMZGR-UHFFFAOYSA-N -1 2 410.452 0.762 20 0 HCADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cn1 ZINC000607617176 1074340568 /nfs/dbraw/zinc/34/05/68/1074340568.db2.gz MPJBMCPQMZDPII-UHFFFAOYSA-N -1 2 410.452 0.464 20 0 HCADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C)cn1 ZINC000607617310 1074339903 /nfs/dbraw/zinc/33/99/03/1074339903.db2.gz OXARUCSMJMNQOA-UHFFFAOYSA-N -1 2 402.454 0.515 20 0 HCADLM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(=O)NCCOC)c1 ZINC000607617318 1074339746 /nfs/dbraw/zinc/33/97/46/1074339746.db2.gz PNEWZQFCZVTPAP-UHFFFAOYSA-N -1 2 410.452 0.707 20 0 HCADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)cn1 ZINC000607617381 1074340585 /nfs/dbraw/zinc/34/05/85/1074340585.db2.gz SGKSUZZPBBTYEV-UHFFFAOYSA-N -1 2 414.415 0.592 20 0 HCADLM COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N[C@@H](C)CN3CC[NH+](C)CC3)cc2)[nH]1 ZINC000609311500 1079126436 /nfs/dbraw/zinc/12/64/36/1079126436.db2.gz LYDCGDYTSLZAHD-HNNXBMFYSA-N -1 2 415.494 0.247 20 0 HCADLM COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N[C@H](C)CN3CC[NH+](C)CC3)cc2)[nH]1 ZINC000609311501 1079126387 /nfs/dbraw/zinc/12/63/87/1079126387.db2.gz LYDCGDYTSLZAHD-OAHLLOKOSA-N -1 2 415.494 0.247 20 0 HCADLM CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2nnc([N-]S(C)(=O)=O)s2)o1 ZINC000615884966 1078700144 /nfs/dbraw/zinc/70/01/44/1078700144.db2.gz KGFFCVQRHMVJEV-UHFFFAOYSA-N -1 2 423.498 0.832 20 0 HCADLM O=C([O-])CNC(=O)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccccn3)c2)cc1 ZINC000624537408 1080038150 /nfs/dbraw/zinc/03/81/50/1080038150.db2.gz HNHFZSLDYWTZBJ-UHFFFAOYSA-N -1 2 415.431 0.942 20 0 HCADLM CN(Cc1n[n-]c(=O)o1)C(=O)CC1(CC(=O)N(C)Cc2n[nH]c(=O)o2)CCCC1 ZINC000673479602 1081163668 /nfs/dbraw/zinc/16/36/68/1081163668.db2.gz OCHOYTOEJVVPCK-UHFFFAOYSA-N -1 2 408.415 0.821 20 0 HCADLM O=C(c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000763045119 1078001019 /nfs/dbraw/zinc/00/10/19/1078001019.db2.gz SNFZXGRAHVNRMU-GFCCVEGCSA-N -1 2 421.464 0.671 20 0 HCADLM O=C(c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000763045121 1078001037 /nfs/dbraw/zinc/00/10/37/1078001037.db2.gz SNFZXGRAHVNRMU-LBPRGKRZSA-N -1 2 421.464 0.671 20 0 HCADLM COCCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cn1 ZINC000763086906 1078002987 /nfs/dbraw/zinc/00/29/87/1078002987.db2.gz RRNSLXVEMCDTFK-UHFFFAOYSA-N -1 2 402.454 0.155 20 0 HCADLM COCCNC(=O)Cn1cc(NS(=O)(=O)c2cc(C)c(F)c(C(=O)[O-])c2)cn1 ZINC000763287147 1078048571 /nfs/dbraw/zinc/04/85/71/1078048571.db2.gz ODDWANINFHDOAE-UHFFFAOYSA-N -1 2 414.415 0.592 20 0 HCADLM CS(=O)(=O)[N-]C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000916174005 1078072492 /nfs/dbraw/zinc/07/24/92/1078072492.db2.gz YWHVQWMYHPDOIE-CYBMUJFWSA-N -1 2 424.504 0.798 20 0 HCADLM CS(=O)(=O)[N-]C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000916174006 1078072531 /nfs/dbraw/zinc/07/25/31/1078072531.db2.gz YWHVQWMYHPDOIE-ZDUSSCGKSA-N -1 2 424.504 0.798 20 0 HCADLM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1S(N)(=O)=O ZINC000918062904 1078362139 /nfs/dbraw/zinc/36/21/39/1078362139.db2.gz DCFINTJNRYEWMF-UHFFFAOYSA-N -1 2 404.397 0.981 20 0 HCADLM CS(=O)(=O)[N-]c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)s1 ZINC000918134000 1078367130 /nfs/dbraw/zinc/36/71/30/1078367130.db2.gz DBXOHCMBOCTTRH-UHFFFAOYSA-N -1 2 421.482 0.539 20 0 HCADLM Cn1c(=O)c2ccc(C(=O)Nc3nnc([N-]S(C)(=O)=O)s3)cc2[nH]c1=S ZINC000918136385 1078367432 /nfs/dbraw/zinc/36/74/32/1078367432.db2.gz RHEDHNUTNHBRJP-UHFFFAOYSA-N -1 2 412.478 0.698 20 0 HCADLM