smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(SC)c2)c1 ZINC000063146561 205292066 /nfs/dbraw/zinc/29/20/66/205292066.db2.gz QLGPWDMPOAWHEU-UHFFFAOYSA-N 0 2 355.412 3.135 40 0 FGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(F)ccc2OC)c(C)c1 ZINC000223692629 206447157 /nfs/dbraw/zinc/44/71/57/206447157.db2.gz UNFJOQXAFWTFSZ-UHFFFAOYSA-N 0 2 367.398 3.120 40 0 FGABLN Cc1cc(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n(C)n1 ZINC000002731469 493817298 /nfs/dbraw/zinc/81/72/98/493817298.db2.gz PFEUXSCKRRVAET-UHFFFAOYSA-N 0 2 351.439 3.235 40 0 FGABLN CCc1ccc2nc(Nc3nc(C)c(C(=O)OC)c(C)n3)nc(C)c2c1 ZINC000020634107 494478512 /nfs/dbraw/zinc/47/85/12/494478512.db2.gz NLOUETSUJWVFDA-UHFFFAOYSA-N 0 2 351.410 3.438 40 0 FGABLN O=C([O-])[C@H]1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)[NH2+]1 ZINC000071195260 494089660 /nfs/dbraw/zinc/08/96/60/494089660.db2.gz UKHOHSZEGIFSEH-CJNGLKHVSA-N 0 2 357.460 3.389 40 0 FGABLN CCc1nnc(Nc2cc([C@H]3CCCN3Cc3ncc[nH]3)nc(C)n2)s1 ZINC000257305654 497401079 /nfs/dbraw/zinc/40/10/79/497401079.db2.gz SQWWIQBWDRGSEU-CYBMUJFWSA-N 0 2 370.486 3.003 40 0 FGABLN O=C([O-])CNc1nc(Nc2ccc(F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000329024968 499018459 /nfs/dbraw/zinc/01/84/59/499018459.db2.gz PDXCFXSVNKLEOB-UHFFFAOYSA-N 0 2 372.787 3.020 40 0 FGABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C ZINC000020634119 494478059 /nfs/dbraw/zinc/47/80/59/494478059.db2.gz LXXOCJYQDAFXDS-UHFFFAOYSA-N 0 2 351.410 3.492 40 0 FGABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CCO[C@H](c3cnco3)C2)o1 ZINC000257208592 497390635 /nfs/dbraw/zinc/39/06/35/497390635.db2.gz BMUGZDDVKUYEDE-SFHVURJKSA-N 0 2 354.362 3.206 40 0 FGABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCO[C@H](c3cnco3)C2)o1 ZINC000257208592 497390639 /nfs/dbraw/zinc/39/06/39/497390639.db2.gz BMUGZDDVKUYEDE-SFHVURJKSA-N 0 2 354.362 3.206 40 0 FGABLN Cc1ccc(Cl)cc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329024913 524737835 /nfs/dbraw/zinc/73/78/35/524737835.db2.gz PDJVSUHVHUURHH-UHFFFAOYSA-N 0 2 368.824 3.189 40 0 FGABLN CCn1cnc2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)ccc21 ZINC000019578323 263374558 /nfs/dbraw/zinc/37/45/58/263374558.db2.gz WPBJKBMNKPBQLN-UHFFFAOYSA-N 0 2 369.397 3.065 40 0 FGABLN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1ccc(-c2ccccc2)o1 ZINC000007096665 494000966 /nfs/dbraw/zinc/00/09/66/494000966.db2.gz AMEBMAIAMODVQQ-LFIBNONCSA-N 0 2 359.341 3.008 40 0 FGABLN Cc1nc(Nc2nncs2)cc([C@@H]2CCCN2C(=O)c2ccccc2)n1 ZINC000072360189 494158324 /nfs/dbraw/zinc/15/83/24/494158324.db2.gz KVDCHJWSXVMSFD-HNNXBMFYSA-N 0 2 366.450 3.357 40 0 FGABLN COc1cccc(-c2cccc(NS(=O)(=O)c3cn(C)nc3C)c2)c1 ZINC000012147752 494209431 /nfs/dbraw/zinc/20/94/31/494209431.db2.gz UZKWWQWTPXMPBH-UHFFFAOYSA-N 0 2 357.435 3.205 40 0 FGABLN CCCc1nn2c(nc(C)c(Cc3ccc(Br)cc3)c2=O)[nH]1 ZINC000017074373 494407713 /nfs/dbraw/zinc/40/77/13/494407713.db2.gz ROWGDJKURLEVJJ-UHFFFAOYSA-N 0 2 361.243 3.032 40 0 FGABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2)sc2c1CCC2 ZINC000326244495 498841069 /nfs/dbraw/zinc/84/10/69/498841069.db2.gz CBKHRVNWACQDLX-UHFFFAOYSA-N 0 2 369.439 3.353 40 0 FGABLN Cc1cc(C)n(C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)n1 ZINC000036633801 205018865 /nfs/dbraw/zinc/01/88/65/205018865.db2.gz JEROAAQHLQTOAL-ZDUSSCGKSA-N 0 2 362.842 3.028 40 0 FGABLN Cc1cc(C)n(C2=NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)n1 ZINC000036633801 205018870 /nfs/dbraw/zinc/01/88/70/205018870.db2.gz JEROAAQHLQTOAL-ZDUSSCGKSA-N 0 2 362.842 3.028 40 0 FGABLN O=C(CCc1ccccc1)N1CCC[C@H]1c1ccnc(Nc2ncccn2)n1 ZINC000072377693 494160000 /nfs/dbraw/zinc/16/00/00/494160000.db2.gz LJLYMKVWMOXXKI-SFHVURJKSA-N 0 2 374.448 3.307 40 0 FGABLN CCC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223998321 497045203 /nfs/dbraw/zinc/04/52/03/497045203.db2.gz HHMRGMRZKVEJDI-UHFFFAOYSA-N 0 2 352.481 3.467 40 0 FGABLN CC(C)c1ccc(Cc2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)cc1 ZINC000001438778 204007024 /nfs/dbraw/zinc/00/70/24/204007024.db2.gz QFNWAHIDDBITIU-GOSISDBHSA-N 0 2 350.418 3.247 40 0 FGABLN CC(C)c1ccc(Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 ZINC000001438778 204007028 /nfs/dbraw/zinc/00/70/28/204007028.db2.gz QFNWAHIDDBITIU-GOSISDBHSA-N 0 2 350.418 3.247 40 0 FGABLN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccc(F)cc1 ZINC000000807740 206134269 /nfs/dbraw/zinc/13/42/69/206134269.db2.gz LWDWLSYLSWKUCE-PBHICJAKSA-N 0 2 363.410 3.202 40 0 FGABLN CCn1cc(S(=O)(=O)Nc2cc(-c3ccccc3)ccc2OC)cn1 ZINC000012117094 494206002 /nfs/dbraw/zinc/20/60/02/494206002.db2.gz BODVGJWIWBVUMG-UHFFFAOYSA-N 0 2 357.435 3.379 40 0 FGABLN COc1ccc(C(=O)C=C(O)C(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000101354833 495068021 /nfs/dbraw/zinc/06/80/21/495068021.db2.gz ATBQPUBHPVAWLU-UHFFFAOYSA-N 0 2 365.307 3.495 40 0 FGABLN CCc1cccc(C)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000005811858 204225819 /nfs/dbraw/zinc/22/58/19/204225819.db2.gz XVSVWVOBVSNXAB-CPJLOUKISA-N 0 2 356.447 3.015 40 0 FGABLN Cc1cc(NS(=O)(=O)c2ccc(C)cc2)n(-c2nc3ccccc3[nH]2)n1 ZINC000006181555 204239839 /nfs/dbraw/zinc/23/98/39/204239839.db2.gz DDMJUDKHPCKFDV-UHFFFAOYSA-N 0 2 367.434 3.166 40 0 FGABLN CC(C)Cc1c(O)nc(SCCOc2ccc(Cl)cc2)[nH]c1=O ZINC000013453825 206302782 /nfs/dbraw/zinc/30/27/82/206302782.db2.gz XKCYDNKLNCEQJN-UHFFFAOYSA-N 0 2 354.859 3.499 40 0 FGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C)c(Cl)c2)c1 ZINC000223428672 568653716 /nfs/dbraw/zinc/65/37/16/568653716.db2.gz VKJUCKQXKCQGAR-UHFFFAOYSA-N 0 2 357.790 3.375 40 0 FGABLN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccccc1F ZINC000000807744 206133585 /nfs/dbraw/zinc/13/35/85/206133585.db2.gz KLPWHUAYTUWVLV-PBHICJAKSA-N 0 2 363.410 3.202 40 0 FGABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1 ZINC000223252612 497034588 /nfs/dbraw/zinc/03/45/88/497034588.db2.gz OEPKUUBPQKAKAF-UHFFFAOYSA-N 0 2 370.434 3.144 40 0 FGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1F ZINC000224135962 497047770 /nfs/dbraw/zinc/04/77/70/497047770.db2.gz ADVGJUCKTDHCGX-UHFFFAOYSA-N 0 2 365.411 3.154 40 0 FGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 ZINC000224571437 497050528 /nfs/dbraw/zinc/05/05/28/497050528.db2.gz ZBQCYDAWKQAJEL-UHFFFAOYSA-N 0 2 361.448 3.323 40 0 FGABLN CCCc1ccc2c(N)c3c(=O)n(-c4ccc(C)cc4)c(O)c-3sc2n1 ZINC000261526768 210006248 /nfs/dbraw/zinc/00/62/48/210006248.db2.gz JVDOWEFOQZXGCT-QGZVFWFLSA-N 0 2 365.458 3.060 40 0 FGABLN CCn1cc(S(=O)(=O)Nc2ccc(Oc3cccnc3)cc2)c(C)n1 ZINC000012143860 207342773 /nfs/dbraw/zinc/34/27/73/207342773.db2.gz CAAQVYYQODVAAM-UHFFFAOYSA-N 0 2 358.423 3.200 40 0 FGABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)c3ncccc23)c1 ZINC000223257358 497034045 /nfs/dbraw/zinc/03/40/45/497034045.db2.gz RONHAVDIHBJUQV-UHFFFAOYSA-N 0 2 374.418 3.061 40 0 FGABLN CCc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1OC ZINC000223663440 497041285 /nfs/dbraw/zinc/04/12/85/497041285.db2.gz NOHPFUJKAPFRBJ-UHFFFAOYSA-N 0 2 373.525 3.410 40 0 FGABLN CCOc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1 ZINC000225532809 497065862 /nfs/dbraw/zinc/06/58/62/497065862.db2.gz NLAWQYUAFBHIQN-UHFFFAOYSA-N 0 2 373.525 3.486 40 0 FGABLN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cnn3c2CCC3)C1 ZINC000656613542 571111151 /nfs/dbraw/zinc/11/11/51/571111151.db2.gz YWEUABBHNGIPGJ-XNTDXEJSSA-N 0 2 374.444 3.452 40 0 FGABLN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cnn3c2CCC3)C1 ZINC000656613542 571111152 /nfs/dbraw/zinc/11/11/52/571111152.db2.gz YWEUABBHNGIPGJ-XNTDXEJSSA-N 0 2 374.444 3.452 40 0 FGABLN O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)N1CCCCCC1 ZINC000013453906 494287302 /nfs/dbraw/zinc/28/73/02/494287302.db2.gz OGOKGHDUMWNAMJ-UHFFFAOYSA-N 0 2 365.499 3.018 40 0 FGABLN CCCc1cc2c(cc1NS(=O)(=O)c1cn(CCC)nc1C)OCO2 ZINC000019525476 494447072 /nfs/dbraw/zinc/44/70/72/494447072.db2.gz NRMGGGGGYKHUDJ-UHFFFAOYSA-N 0 2 365.455 3.084 40 0 FGABLN Cc1cc2nc([C@@H]3CCCCN3C(=O)Cc3ccsc3)cc(=O)n2[nH]1 ZINC000257332767 210000557 /nfs/dbraw/zinc/00/05/57/210000557.db2.gz XYOHSXNXRKIGHF-HNNXBMFYSA-N 0 2 356.451 3.101 40 0 FGABLN CC(C)c1ccc(Cc2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)cc1 ZINC000001438777 493794727 /nfs/dbraw/zinc/79/47/27/493794727.db2.gz QFNWAHIDDBITIU-SFHVURJKSA-N 0 2 350.418 3.247 40 0 FGABLN CC(C)c1ccc(Cc2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 ZINC000001438777 493794731 /nfs/dbraw/zinc/79/47/31/493794731.db2.gz QFNWAHIDDBITIU-SFHVURJKSA-N 0 2 350.418 3.247 40 0 FGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C ZINC000223131922 497032605 /nfs/dbraw/zinc/03/26/05/497032605.db2.gz OEMPGYDMSWZYMM-UHFFFAOYSA-N 0 2 361.448 3.323 40 0 FGABLN CCc1nnc(Nc2cc([C@H]3CCCN3c3ncccn3)nc(C)n2)s1 ZINC000072360342 494158491 /nfs/dbraw/zinc/15/84/91/494158491.db2.gz YXYFWFVLIXHDCG-CYBMUJFWSA-N 0 2 368.470 3.074 40 0 FGABLN CCOC(=O)c1c(C)nc(Nc2nc(C)c3cccc(OC)c3n2)nc1C ZINC000020634073 494478484 /nfs/dbraw/zinc/47/84/84/494478484.db2.gz ORHHZKGLCCMMGP-UHFFFAOYSA-N 0 2 367.409 3.274 40 0 FGABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)cc(C)c3n2)nc1C ZINC000020634122 494478491 /nfs/dbraw/zinc/47/84/91/494478491.db2.gz SCLJEUOJLZEQHK-UHFFFAOYSA-N 0 2 351.410 3.492 40 0 FGABLN CCCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1 ZINC000224948018 497054557 /nfs/dbraw/zinc/05/45/57/497054557.db2.gz WRNYJCBACLRXTF-UHFFFAOYSA-N 0 2 373.525 3.466 40 0 FGABLN CCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1 ZINC000225454427 497063824 /nfs/dbraw/zinc/06/38/24/497063824.db2.gz XJABQPOTZGGVGH-UHFFFAOYSA-N 0 2 359.498 3.076 40 0 FGABLN CCCc1ccc2c(N)c3c(=O)n(-c4ccc(C)cc4)c(O)c-3sc2n1 ZINC000261526767 210007009 /nfs/dbraw/zinc/00/70/09/210007009.db2.gz JVDOWEFOQZXGCT-KRWDZBQOSA-N 0 2 365.458 3.060 40 0 FGABLN COc1cc(CCc2cc(=O)n3[nH]cc(-c4ccc(C)cc4)c3n2)on1 ZINC000100776290 209217808 /nfs/dbraw/zinc/21/78/08/209217808.db2.gz NQNFBSUIBPPMRT-UHFFFAOYSA-N 0 2 350.378 3.192 40 0 FGABLN Cc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)[nH]c1=O ZINC000004902632 493900242 /nfs/dbraw/zinc/90/02/42/493900242.db2.gz TTZMZPYHDNFKIL-UHFFFAOYSA-N 0 2 352.419 3.283 40 0 FGABLN CCc1nnc(Nc2cc([C@@H]3CCCN3c3ccncn3)nc(C)n2)s1 ZINC000072360379 494158644 /nfs/dbraw/zinc/15/86/44/494158644.db2.gz JJYZEYFWHVIOKE-ZDUSSCGKSA-N 0 2 368.470 3.074 40 0 FGABLN CCOC(=O)c1c(NS(=O)(=O)c2ccccc2)sc2c1CCC2 ZINC000145726935 495558987 /nfs/dbraw/zinc/55/89/87/495558987.db2.gz MLJYQBNMUFMYIA-UHFFFAOYSA-N 0 2 351.449 3.214 40 0 FGABLN COc1ccc(S(=O)(=O)Nc2nnc(SC)s2)cc1C(C)C ZINC000223346790 497036723 /nfs/dbraw/zinc/03/67/23/497036723.db2.gz GZOVRIACARSVDU-UHFFFAOYSA-N 0 2 359.498 3.193 40 0 FGABLN CC(C)CSc1nnc(NS(=O)(=O)Cc2ccc(F)cc2)s1 ZINC000223660213 497040972 /nfs/dbraw/zinc/04/09/72/497040972.db2.gz NYZCKCXMMZVNBF-UHFFFAOYSA-N 0 2 361.489 3.367 40 0 FGABLN COC(=O)c1cc(NS(=O)(=O)c2cc(F)ccc2OC)ccc1Cl ZINC000223691764 497041563 /nfs/dbraw/zinc/04/15/63/497041563.db2.gz SFOKLVDLISWVMK-UHFFFAOYSA-N 0 2 373.789 3.075 40 0 FGABLN CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(CC)c2)s1 ZINC000225030865 497055337 /nfs/dbraw/zinc/05/53/37/497055337.db2.gz XXGIDVSRIYDZHQ-UHFFFAOYSA-N 0 2 359.498 3.022 40 0 FGABLN Cc1cc2nc(C3CCN(C(=O)c4ccc(C)s4)CC3)cc(=O)n2[nH]1 ZINC000257244605 497394621 /nfs/dbraw/zinc/39/46/21/497394621.db2.gz IMBPOLPICBAVNS-UHFFFAOYSA-N 0 2 356.451 3.133 40 0 FGABLN O=C([O-])c1ccccc1-n1cc(C[N@@H+]2CCCC[C@@H]2c2cc[nH]n2)cn1 ZINC000257312094 497402299 /nfs/dbraw/zinc/40/22/99/497402299.db2.gz UMMXSBCNPVEFKL-GOSISDBHSA-N 0 2 351.410 3.021 40 0 FGABLN O=C([O-])c1ccccc1-n1cc(C[N@H+]2CCCC[C@@H]2c2cc[nH]n2)cn1 ZINC000257312094 497402305 /nfs/dbraw/zinc/40/23/05/497402305.db2.gz UMMXSBCNPVEFKL-GOSISDBHSA-N 0 2 351.410 3.021 40 0 FGABLN O=C(CCc1ccccc1)N1CCC[C@@H]1c1ccnc(Nc2ncccn2)n1 ZINC000072377692 494159969 /nfs/dbraw/zinc/15/99/69/494159969.db2.gz LJLYMKVWMOXXKI-GOSISDBHSA-N 0 2 374.448 3.307 40 0 FGABLN CCOC(=O)c1ccc(Nc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1 ZINC000016777344 494401425 /nfs/dbraw/zinc/40/14/25/494401425.db2.gz OSFOXXYIUBGWTI-UHFFFAOYSA-N 0 2 350.378 3.088 40 0 FGABLN COc1ccc2cc(S(=O)(=O)Nc3nnc(SC)s3)ccc2c1 ZINC000223447286 497037475 /nfs/dbraw/zinc/03/74/75/497037475.db2.gz WCIGTTXOZUMKKR-UHFFFAOYSA-N 0 2 367.477 3.223 40 0 FGABLN CCSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2OC)s1 ZINC000224869161 497053096 /nfs/dbraw/zinc/05/30/96/497053096.db2.gz 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