smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc3c2OCCO3)ccc1Cl ZINC000625079859 1073473124 /nfs/dbraw/zinc/47/31/24/1073473124.db2.gz DDUGIMTWBWVEEK-UHFFFAOYSA-N 0 2 404.853 1.559 20 0 HDADLN CNS(=O)(=O)c1cc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)ccc1O ZINC000509087031 1073497723 /nfs/dbraw/zinc/49/77/23/1073497723.db2.gz PFBKPBBLENQSAM-UHFFFAOYSA-N 0 2 400.416 1.307 20 0 HDADLN COc1cc(S(N)(=O)=O)c(OC)cc1NS(=O)(=O)c1cccc(SC)c1 ZINC000509089754 1073504896 /nfs/dbraw/zinc/50/48/96/1073504896.db2.gz NIMQPHDTZXRFHT-UHFFFAOYSA-N 0 2 418.518 1.874 20 0 HDADLN O=S(=O)(Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1)c1cccc2c1OCO2 ZINC000509089429 1073505575 /nfs/dbraw/zinc/50/55/75/1073505575.db2.gz LLIVEYNFEMVIGI-UHFFFAOYSA-N 0 2 414.436 1.796 20 0 HDADLN O=C(N[C@H]1CC[N@@H+](CCN2CCOCC2)C1)[C@H]1CCCC[NH+]1Cc1ccccc1 ZINC000673672473 1073626890 /nfs/dbraw/zinc/62/68/90/1073626890.db2.gz ICOQYMUFYQWJDW-FCHUYYIVSA-N 0 2 400.567 1.564 20 0 HDADLN COc1cccc(-c2nc(=NC(=O)C(=O)NC[C@@](C)(O)C(F)(F)F)s[nH]2)c1 ZINC000543526163 1074006749 /nfs/dbraw/zinc/00/67/49/1074006749.db2.gz DUNIZSLOHHTUFB-CQSZACIVSA-N 0 2 404.370 1.004 20 0 HDADLN CNS(=O)(=O)c1csc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)n[nH]2)c1 ZINC000673991185 1074013368 /nfs/dbraw/zinc/01/33/68/1074013368.db2.gz VHINLJSRAAHARC-UHFFFAOYSA-N 0 2 423.476 1.711 20 0 HDADLN CCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCC)c2nn[nH]n2)s1)c1nn[nH]n1 ZINC000674376229 1074301150 /nfs/dbraw/zinc/30/11/50/1074301150.db2.gz OKLJLKYDEROCHA-UWVGGRQHSA-N 0 2 418.487 1.317 20 0 HDADLN CC(C)c1ccc(N2CC(=O)C(C(=O)N(C)CCN3CCCS3(=O)=O)=N2)cc1 ZINC000674604649 1074475346 /nfs/dbraw/zinc/47/53/46/1074475346.db2.gz DDVXWEJCSLMKRM-UHFFFAOYSA-N 0 2 406.508 1.809 20 0 HDADLN CN1C(=O)N[C@@]2(CCC[C@@H]2CNC(=O)C2=NN(c3ccc(F)cc3)CC2=O)C1=O ZINC000674607642 1074476791 /nfs/dbraw/zinc/47/67/91/1074476791.db2.gz XTKQINZVUFAFSC-NSPYISDASA-N 0 2 401.398 1.167 20 0 HDADLN O=S(=O)(Nc1nccc(N2CCn3cnnc3C2)n1)c1cnc2ccccc2c1 ZINC000509234194 1074508500 /nfs/dbraw/zinc/50/85/00/1074508500.db2.gz CLSJUYJXHAEKCL-UHFFFAOYSA-N 0 2 408.447 1.437 20 0 HDADLN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2N(C)S(C)(=O)=O)c(F)c1 ZINC000675094108 1074705914 /nfs/dbraw/zinc/70/59/14/1074705914.db2.gz MPHKOCSAYDJMND-UHFFFAOYSA-N 0 2 415.468 1.981 20 0 HDADLN CCc1ccccc1N1CC(=O)C(C(=O)N(C)C2CCN(S(C)(=O)=O)CC2)=N1 ZINC000675257394 1074779851 /nfs/dbraw/zinc/77/98/51/1074779851.db2.gz XJSORTXARDEALG-UHFFFAOYSA-N 0 2 406.508 1.636 20 0 HDADLN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000675566160 1075205410 /nfs/dbraw/zinc/20/54/10/1075205410.db2.gz FOBMEYGPQCRDDO-UHFFFAOYSA-N 0 2 416.463 1.653 20 0 HDADLN COCc1cc(C(=O)OC)cc(S(=O)(=O)Nc2noc(-c3cccs3)n2)c1 ZINC000567697617 1075254218 /nfs/dbraw/zinc/25/42/18/1075254218.db2.gz XKTUSCZBGIUPFX-UHFFFAOYSA-N 0 2 409.445 2.532 20 0 HDADLN O=C1CCc2cc(S(=O)(=O)Nc3ccnn3C[C@@H]3CCOC3)cc3c2N1CCC3 ZINC000543644870 1075277561 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405.382 1.284 20 0 HDADLN CCc1ccccc1-n1cc([O-])c(C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)n1 ZINC000438896025 1075526042 /nfs/dbraw/zinc/52/60/42/1075526042.db2.gz LTADZKLKRNIIBC-UHFFFAOYSA-N 0 2 410.478 1.921 20 0 HDADLN O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000731855376 1075537063 /nfs/dbraw/zinc/53/70/63/1075537063.db2.gz KANGZLMDUXDALK-ZDUSSCGKSA-N 0 2 404.228 1.566 20 0 HDADLN COC(=O)c1cc(Br)ccc1NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000731959529 1075576215 /nfs/dbraw/zinc/57/62/15/1075576215.db2.gz MSOAGYYYCSURBC-UHFFFAOYSA-N 0 2 406.196 1.259 20 0 HDADLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)Nc1cc(C(=O)N2CCCCC2)ccc1Cl ZINC000731985223 1075586252 /nfs/dbraw/zinc/58/62/52/1075586252.db2.gz QZTWZARTSVVXGG-UHFFFAOYSA-N 0 2 414.853 1.989 20 0 HDADLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000731988693 1075586852 /nfs/dbraw/zinc/58/68/52/1075586852.db2.gz CCFKZHGWFKIHPB-UHFFFAOYSA-N 0 2 414.381 1.511 20 0 HDADLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)N[C@@H]1CCN(c2ccccc2Br)C1 ZINC000732036198 1075592545 /nfs/dbraw/zinc/59/25/45/1075592545.db2.gz RPVNRDILWNHMNP-LLVKDONJSA-N 0 2 417.267 1.229 20 0 HDADLN COC(=O)c1cc(S(=O)(=O)Nc2cc(F)cc(S(N)(=O)=O)c2)c(F)cc1F ZINC000732046234 1075607053 /nfs/dbraw/zinc/60/70/53/1075607053.db2.gz OXOJKZOBSYLVMO-UHFFFAOYSA-N 0 2 424.378 1.339 20 0 HDADLN Nc1noc(CCNC(=O)N=c2ccc(-c3ccc(Br)s3)n[nH]2)n1 ZINC000433517177 1075755601 /nfs/dbraw/zinc/75/56/01/1075755601.db2.gz AXQDTOPAIHROQB-UHFFFAOYSA-N 0 2 410.257 1.719 20 0 HDADLN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCN(CC(F)(F)F)C3=O)cc2[nH]c1=S ZINC000732559725 1075786506 /nfs/dbraw/zinc/78/65/06/1075786506.db2.gz FNXQSKGJKAZDLM-LLVKDONJSA-N 0 2 414.409 1.598 20 0 HDADLN O=C(NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)c1c(O)cc(F)cc1F ZINC000732678175 1075830961 /nfs/dbraw/zinc/83/09/61/1075830961.db2.gz UAJXEYUDGBYPJR-UHFFFAOYSA-N 0 2 402.341 1.962 20 0 HDADLN COC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)NCCO)c(Cl)c2)c(C)o1 ZINC000611103161 1075835003 /nfs/dbraw/zinc/83/50/03/1075835003.db2.gz QUCCNTAXEPJQCC-UHFFFAOYSA-N 0 2 416.839 1.551 20 0 HDADLN CC1(C)C[N@H+](CCNC(=O)c2ccccc2[N-]S(=O)(=O)C(F)(F)F)CCO1 ZINC000732756077 1075845096 /nfs/dbraw/zinc/84/50/96/1075845096.db2.gz CTNNGIJGJLLHJM-UHFFFAOYSA-N 0 2 409.430 1.789 20 0 HDADLN CC1(C)C[N@@H+](CCNC(=O)c2ccccc2[N-]S(=O)(=O)C(F)(F)F)CCO1 ZINC000732756077 1075845106 /nfs/dbraw/zinc/84/51/06/1075845106.db2.gz CTNNGIJGJLLHJM-UHFFFAOYSA-N 0 2 409.430 1.789 20 0 HDADLN COC(=O)c1cc(I)cc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000611170086 1075866504 /nfs/dbraw/zinc/86/65/04/1075866504.db2.gz DZCPKAYKVLFIKI-UHFFFAOYSA-N 0 2 417.163 1.223 20 0 HDADLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1nnc(CCCC(=O)OC)s1 ZINC000611230976 1075882758 /nfs/dbraw/zinc/88/27/58/1075882758.db2.gz PGPJLYNHRKJTCX-UHFFFAOYSA-N 0 2 401.514 1.693 20 0 HDADLN COC(=O)Cc1csc(NS(=O)(=O)c2ccc(C3(C(=O)OC)CC3)cc2)n1 ZINC000611445402 1075935581 /nfs/dbraw/zinc/93/55/81/1075935581.db2.gz UPFRMSHBOWVFPQ-UHFFFAOYSA-N 0 2 410.473 1.864 20 0 HDADLN 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ZINC000730526454 1076589545 /nfs/dbraw/zinc/58/95/45/1076589545.db2.gz ICFSKZPBCULXSO-UHFFFAOYSA-N 0 2 403.402 1.035 20 0 HDADLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000730531148 1076591205 /nfs/dbraw/zinc/59/12/05/1076591205.db2.gz KCUMGGKDVPKGRA-UHFFFAOYSA-N 0 2 420.404 1.779 20 0 HDADLN CCCS(=O)(=O)Nc1cccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)c1C ZINC000730532962 1076592320 /nfs/dbraw/zinc/59/23/20/1076592320.db2.gz STMIYJVPRFUXNF-UHFFFAOYSA-N 0 2 404.452 1.170 20 0 HDADLN CN(CC1CCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1)C(=O)OC(C)(C)C ZINC000730546304 1076597692 /nfs/dbraw/zinc/59/76/92/1076597692.db2.gz NZBKMXGQQJNGDY-UHFFFAOYSA-N 0 2 404.471 1.177 20 0 HDADLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)OCc1cc2c(cc1Br)OCCO2 ZINC000730658448 1076626387 /nfs/dbraw/zinc/62/63/87/1076626387.db2.gz YHOINWOODOOYFQ-UHFFFAOYSA-N 0 2 421.207 1.348 20 0 HDADLN C[C@@H](OC(=O)Cn1[nH]cc2c(=O)ncnc1-2)C(=O)Nc1ncc(Cl)cc1Cl ZINC000730658126 1076627107 /nfs/dbraw/zinc/62/71/07/1076627107.db2.gz 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COc1c(F)cc(Br)cc1S(=O)(=O)Nc1ncc(C(N)=O)s1 ZINC000730932892 1076695123 /nfs/dbraw/zinc/69/51/23/1076695123.db2.gz SVIIPNBUSBBFNY-UHFFFAOYSA-N 0 2 410.246 1.953 20 0 HDADLN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(CN2C(=O)CNC2=O)cc1 ZINC000028254422 1073612850 /nfs/dbraw/zinc/61/28/50/1073612850.db2.gz ULFPVFUUUKALRL-UHFFFAOYSA-N 0 2 409.445 1.387 20 0 HDADLN CCc1cnc(CCNC(=O)C(=O)N=c2nc(-c3cccc(OC)c3)[nH]s2)s1 ZINC000543558772 1074102611 /nfs/dbraw/zinc/10/26/11/1074102611.db2.gz IZOVWMOKLQRECE-UHFFFAOYSA-N 0 2 417.516 1.952 20 0 HDADLN COc1cccc(-c2nc(=NC(=O)C(=O)NCCc3ccccc3OC)s[nH]2)c1 ZINC000543562101 1074118705 /nfs/dbraw/zinc/11/87/05/1074118705.db2.gz HFKWCVMFXIUMHS-UHFFFAOYSA-N 0 2 412.471 1.942 20 0 HDADLN CCc1nnc(NS(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)s1 ZINC000509211149 1074132657 /nfs/dbraw/zinc/13/26/57/1074132657.db2.gz LYRCGSUUFXCGGX-UHFFFAOYSA-N 0 2 404.539 1.932 20 0 HDADLN Cn1cc(NS(=O)(=O)c2ccsc2C(=O)N2CCC(c3nnc[nH]3)CC2)cn1 ZINC000674367056 1074295095 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