smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC(F)F)cc1 ZINC000032906684 531656989 /nfs/dbraw/zinc/65/69/89/531656989.db2.gz PPOLQLFNBIWCGY-UHFFFAOYSA-N 0 2 377.390 2.492 50 0 GEAALN CN1c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2N(C)S1(=O)=O ZINC000390828196 532707130 /nfs/dbraw/zinc/70/71/30/532707130.db2.gz AGYFMHPQZPHUKK-UHFFFAOYSA-N 0 2 393.899 2.333 50 0 GEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2)no1 ZINC000004750426 204072947 /nfs/dbraw/zinc/07/29/47/204072947.db2.gz IHBQKKJMURLWLW-ZDUSSCGKSA-N 0 2 396.494 2.249 50 0 GEAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(Br)cnc2N)cc1 ZINC000006778140 204204563 /nfs/dbraw/zinc/20/45/63/204204563.db2.gz HWPKNMYLAVLLJB-UHFFFAOYSA-N 0 2 386.227 2.014 50 0 GEAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)N3CCOCC3)c(=O)[nH]2)c1 ZINC000034764979 204975464 /nfs/dbraw/zinc/97/54/64/204975464.db2.gz VTPMWUZJRLIEKH-CQSZACIVSA-N 0 2 386.452 2.213 50 0 GEAALN C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])cc(-c3cc(F)ccc3F)c2)CC1 ZINC000071708135 205287454 /nfs/dbraw/zinc/28/74/54/205287454.db2.gz XNPPTIAGBZTHNR-UHFFFAOYSA-N 0 2 396.415 2.266 50 0 GEAALN CC(C)Cc1nnc(NC(=O)CCNc2nc(Cl)nc3[nH]cnc32)s1 ZINC000072401381 205344074 /nfs/dbraw/zinc/34/40/74/205344074.db2.gz SJFCLCHKVDJAIN-UHFFFAOYSA-N 0 2 380.865 2.497 50 0 GEAALN COC(=O)c1sc(NS(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)nc1C ZINC000079072877 205380129 /nfs/dbraw/zinc/38/01/29/205380129.db2.gz WYVMPMFQCWDVJO-UHFFFAOYSA-N 0 2 395.462 2.269 50 0 GEAALN COc1ccccc1CNC(C)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000001407386 206211620 /nfs/dbraw/zinc/21/16/20/206211620.db2.gz YIXGKERNWRLZKH-SFQUDFHCSA-N 0 2 383.379 2.481 50 0 GEAALN CC(C)c1cccc(N2CC(=O)C(C(=O)N3CCN(c4cccnn4)CC3)=N2)c1 ZINC000176285238 136200646 /nfs/dbraw/zinc/20/06/46/136200646.db2.gz HHSWAJVUVOHMEZ-UHFFFAOYSA-N 0 2 392.463 2.454 50 0 GEAALN COc1ccc(C)cc1S(=O)(=O)Nc1c(C)nc(N2CCOCC2)nc1C ZINC000207976769 136200943 /nfs/dbraw/zinc/20/09/43/136200943.db2.gz OCVZWTZMDFPSLZ-UHFFFAOYSA-N 0 2 392.481 2.048 50 0 GEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)Cc1cnn(-c2ccccc2)c1 ZINC000012895758 570287071 /nfs/dbraw/zinc/28/70/71/570287071.db2.gz URGCOUHWFKLCLY-UHFFFAOYSA-N 0 2 379.445 2.371 50 0 GEAALN COC(=O)c1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3CCCCO3)c2)cc1 ZINC000390829251 570360972 /nfs/dbraw/zinc/36/09/72/570360972.db2.gz XUIIXFNAWYZAMP-HNNXBMFYSA-N 0 2 379.438 2.040 50 0 GEAALN COc1cc(Br)c(S(=O)(=O)Nc2ccn(C)n2)cc1OC ZINC000028779314 570464283 /nfs/dbraw/zinc/46/42/83/570464283.db2.gz XCQLJEXDJNWTKC-UHFFFAOYSA-N 0 2 376.232 2.001 50 0 GEAALN CC1CCN(C(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)[nH]c2=O)CC1 ZINC000034768519 570543852 /nfs/dbraw/zinc/54/38/52/570543852.db2.gz UJAFGZRXHYRZCQ-UHFFFAOYSA-N 0 2 384.436 2.088 50 0 GEAALN Cc1cc(C(=O)NCC2(c3ccccc3Cl)CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000179527897 570545105 /nfs/dbraw/zinc/54/51/05/570545105.db2.gz GJBPZSKVJBNIQX-UHFFFAOYSA-N 0 2 384.823 2.447 50 0 GEAALN COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000005625582 570672369 /nfs/dbraw/zinc/67/23/69/570672369.db2.gz HREDYXAKZFVESU-UHFFFAOYSA-N 0 2 396.428 2.349 50 0 GEAALN Cc1cc(NC(=O)c2cc(S(=O)(=O)Nc3cc(C)on3)ccc2F)no1 ZINC000015109609 570881579 /nfs/dbraw/zinc/88/15/79/570881579.db2.gz GCSJNYPQPYILCB-UHFFFAOYSA-N 0 2 380.357 2.472 50 0 GEAALN COCCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000013850685 570902517 /nfs/dbraw/zinc/90/25/17/570902517.db2.gz NEMJSFIWIHFMTK-UHFFFAOYSA-N 0 2 384.404 2.071 50 0 GEAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCc3ccc(F)cc3)C2=O)cc1 ZINC000001407412 570983676 /nfs/dbraw/zinc/98/36/76/570983676.db2.gz OBDJAEOBZPUPGT-SFQUDFHCSA-N 0 2 383.379 2.481 50 0 GEAALN Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccs3)CC2)cc1C(=O)[O-] ZINC000013094183 531557464 /nfs/dbraw/zinc/55/74/64/531557464.db2.gz QTWUCBLMFSKARD-UHFFFAOYSA-N 0 2 380.491 2.261 50 0 GEAALN Cc1cc(F)c(S(=O)(=O)Nc2cc(Cl)ccc2S(N)(=O)=O)cc1F ZINC000170609196 531883998 /nfs/dbraw/zinc/88/39/98/531883998.db2.gz SZXJHNMHWLQNSF-UHFFFAOYSA-N 0 2 396.824 2.375 50 0 GEAALN O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc(F)ccc1F ZINC000005075425 204109949 /nfs/dbraw/zinc/10/99/49/204109949.db2.gz UJJRQRJNAFNKDD-UHFFFAOYSA-N 0 2 388.417 2.306 50 0 GEAALN CS(=O)(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O ZINC000005602383 204143557 /nfs/dbraw/zinc/14/35/57/204143557.db2.gz YBNIAQGCKLCPKM-UHFFFAOYSA-N 0 2 376.843 2.218 50 0 GEAALN OC(c1cccs1)=C1[C@H](c2cccnc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000057531402 205159070 /nfs/dbraw/zinc/15/90/70/205159070.db2.gz ZFCFOKRVQIIYPL-MJVIPROJSA-N 0 2 387.408 2.412 50 0 GEAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1C ZINC000064922162 205200443 /nfs/dbraw/zinc/20/04/43/205200443.db2.gz GNGUXJFXIXGQJY-UHFFFAOYSA-N 0 2 377.466 2.379 50 0 GEAALN CN(C)c1ncnc2c1CCN(C(=O)c1c[nH]c3cc(Cl)ccc3c1=O)C2 ZINC000071760977 205293883 /nfs/dbraw/zinc/29/38/83/205293883.db2.gz DVLRUFPTGIPOAY-UHFFFAOYSA-N 0 2 383.839 2.236 50 0 GEAALN CNC(=O)COc1ccc(S(=O)(=O)Nc2cnn(C(C)C)c2)cc1Cl ZINC000226744667 206097879 /nfs/dbraw/zinc/09/78/79/206097879.db2.gz RGAZQOAIAWPWLQ-UHFFFAOYSA-N 0 2 386.861 2.043 50 0 GEAALN Cc1cc(S(=O)(=O)NC[C@H](C)[N@@H+]2CCc3ccccc3C2)sc1C(=O)[O-] ZINC000237437720 570277639 /nfs/dbraw/zinc/27/76/39/570277639.db2.gz SHUGQUXDESQLLE-ZDUSSCGKSA-N 0 2 394.518 2.480 50 0 GEAALN Cc1cc(S(=O)(=O)NC[C@H](C)[N@H+]2CCc3ccccc3C2)sc1C(=O)[O-] ZINC000237437720 570277640 /nfs/dbraw/zinc/27/76/40/570277640.db2.gz SHUGQUXDESQLLE-ZDUSSCGKSA-N 0 2 394.518 2.480 50 0 GEAALN Cc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c2=O)[nH]1 ZINC000015973619 570304030 /nfs/dbraw/zinc/30/40/30/570304030.db2.gz FQDSEGBPATZJJM-UHFFFAOYSA-N 0 2 375.454 2.446 50 0 GEAALN O=C1CNC(=O)N1Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000028254099 570453694 /nfs/dbraw/zinc/45/36/94/570453694.db2.gz YFJIEWISTHMTAF-UHFFFAOYSA-N 0 2 397.815 2.332 50 0 GEAALN CCc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC[N@@H+]1CCc2sccc2C1 ZINC000236972119 570795893 /nfs/dbraw/zinc/79/58/93/570795893.db2.gz RPNUVHHGYSOCOG-UHFFFAOYSA-N 0 2 394.518 2.345 50 0 GEAALN CCc1ccc(C(=O)[O-])cc1S(=O)(=O)NCC[N@H+]1CCc2sccc2C1 ZINC000236972119 570795898 /nfs/dbraw/zinc/79/58/98/570795898.db2.gz RPNUVHHGYSOCOG-UHFFFAOYSA-N 0 2 394.518 2.345 50 0 GEAALN COC(=O)c1ccccc1N1C(=O)[C@@H]2ON=C(c3ccccc3Cl)[C@H]2C1=O ZINC000101493674 570825096 /nfs/dbraw/zinc/82/50/96/570825096.db2.gz RJJXGHSBHAABBR-GDBMZVCRSA-N 0 2 384.775 2.419 50 0 GEAALN CCc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1cn2c([nH+]1)CCCC2 ZINC000236972576 570979314 /nfs/dbraw/zinc/97/93/14/570979314.db2.gz VYFBXGZYHQTQMX-UHFFFAOYSA-N 0 2 377.466 2.001 50 0 GEAALN CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CCO[C@@H]3C(C)C)cc2[nH]c1=S ZINC000170653319 570999746 /nfs/dbraw/zinc/99/97/46/570999746.db2.gz KMQAJOZXWXVLEO-XJKSGUPXSA-N 0 2 375.494 2.496 50 0 GEAALN COc1cc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc(OC)c1OC ZINC000012752854 571005589 /nfs/dbraw/zinc/00/55/89/571005589.db2.gz JWCUYIFPZXWGBS-UHFFFAOYSA-N 0 2 389.433 2.283 50 0 GEAALN CC(=O)N1CCCSc2ccc(S(=O)(=O)Nc3cccc(C)n3)cc21 ZINC000035504559 642507273 /nfs/dbraw/zinc/50/72/73/642507273.db2.gz UVRJJLGLAWZFPN-UHFFFAOYSA-N 0 2 377.491 3.040 50 0 GEAALN Cn1c(O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=S ZINC000015834688 531567697 /nfs/dbraw/zinc/56/76/97/531567697.db2.gz ZOZAQNBEGYBKCJ-SNVBAGLBSA-N 0 2 395.282 2.360 50 0 GEAALN NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1 ZINC000023389964 531599319 /nfs/dbraw/zinc/59/93/19/531599319.db2.gz PWZYKOFSBWTDER-UHFFFAOYSA-N 0 2 396.368 2.033 50 0 GEAALN Cc1cc(C)nc(SCC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)n1 ZINC000030031654 531633443 /nfs/dbraw/zinc/63/34/43/531633443.db2.gz KFXDYAWQXUQXEJ-UHFFFAOYSA-N 0 2 375.479 2.142 50 0 GEAALN OC(c1cccs1)=C1[C@H](c2ccncc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000170623519 531884234 /nfs/dbraw/zinc/88/42/34/531884234.db2.gz TYNKAWUIUZKLOP-MJVIPROJSA-N 0 2 387.408 2.412 50 0 GEAALN Cn1cc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3Cl)n2)cn1 ZINC000002803888 203965084 /nfs/dbraw/zinc/96/50/84/203965084.db2.gz KUBWOJZXWYWUTC-UHFFFAOYSA-N 0 2 387.252 2.168 50 0 GEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC[C@H]3CCCO3)cc2)no1 ZINC000004750427 204072803 /nfs/dbraw/zinc/07/28/03/204072803.db2.gz IHBQKKJMURLWLW-CYBMUJFWSA-N 0 2 396.494 2.249 50 0 GEAALN CS(=O)(=O)c1ccccc1C(=O)NN1C(=O)c2cccc3cccc(c32)C1=O ZINC000006936762 204226011 /nfs/dbraw/zinc/22/60/11/204226011.db2.gz VDXGTZGJKSMYSS-UHFFFAOYSA-N 0 2 394.408 2.184 50 0 GEAALN O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(Br)cc1 ZINC000007883108 204254291 /nfs/dbraw/zinc/25/42/91/204254291.db2.gz CPTNGMJJQRZBDP-GFCCVEGCSA-N 0 2 398.282 2.108 50 0 GEAALN COc1cccc([C@H](C2Sc3nc(C)nn3C2=O)N2CCOCC2)c1OC ZINC000041633586 205079989 /nfs/dbraw/zinc/07/99/89/205079989.db2.gz GCJKGOSJJQBVSX-CQSZACIVSA-N 0 2 390.465 2.244 50 0 GEAALN CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000065183877 205216474 /nfs/dbraw/zinc/21/64/74/205216474.db2.gz FKZXSORICWCLDH-UHFFFAOYSA-N 0 2 382.467 2.480 50 0 GEAALN O=C([O-])CNc1ncc(C[N@@H+]2CCc3onc(-c4cccc(F)c4)c3C2)cn1 ZINC000067674168 205254443 /nfs/dbraw/zinc/25/44/43/205254443.db2.gz NYTNIJHDDJQZNA-UHFFFAOYSA-N 0 2 383.383 2.326 50 0 GEAALN O=C([O-])CNc1ncc(C[N@H+]2CCc3onc(-c4cccc(F)c4)c3C2)cn1 ZINC000067674168 205254448 /nfs/dbraw/zinc/25/44/48/205254448.db2.gz NYTNIJHDDJQZNA-UHFFFAOYSA-N 0 2 383.383 2.326 50 0 GEAALN O=c1[nH]nc(Cc2nc(CCc3ccccc3)nn2-c2cc(F)ccc2F)[nH]1 ZINC000067773128 205258177 /nfs/dbraw/zinc/25/81/77/205258177.db2.gz OZZADXNPQLFOIA-UHFFFAOYSA-N 0 2 382.374 2.333 50 0 GEAALN O=C([O-])c1c2c(sc1S(=O)(=O)Nc1ccc3c(c1)CCC3)C[NH2+]CC2 ZINC000067908473 205266873 /nfs/dbraw/zinc/26/68/73/205266873.db2.gz MZKHGDHPPWODCM-UHFFFAOYSA-N 0 2 378.475 2.382 50 0 GEAALN O=C(Nc1ccc(OCc2cc(=O)n3nc[nH]c3n2)cc1)c1cccc(F)c1 ZINC000102621585 205633114 /nfs/dbraw/zinc/63/31/14/205633114.db2.gz NVQJIQWYRPVBNW-UHFFFAOYSA-N 0 2 379.351 2.388 50 0 GEAALN O=S(=O)(Nc1nc2ncccn2n1)c1cc(Br)ccc1Cl ZINC000225550215 206056872 /nfs/dbraw/zinc/05/68/72/206056872.db2.gz GVUDFTXWZOEDMO-UHFFFAOYSA-N 0 2 388.634 2.341 50 0 GEAALN Cc1cccc2[nH]c([C@H]3CCCN(c4ccnc(C(=O)NCCO)c4)C3)nc21 ZINC000072157000 136167052 /nfs/dbraw/zinc/16/70/52/136167052.db2.gz UVMQIBHPHNRGHA-HNNXBMFYSA-N 0 2 379.464 2.372 50 0 GEAALN Cc1cccc2nc([C@H]3CCCN(c4ccnc(C(=O)NCCO)c4)C3)[nH]c21 ZINC000072157000 136167055 /nfs/dbraw/zinc/16/70/55/136167055.db2.gz UVMQIBHPHNRGHA-HNNXBMFYSA-N 0 2 379.464 2.372 50 0 GEAALN O=C([O-])c1cccnc1N1CC[N@H+](Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000072463333 136171210 /nfs/dbraw/zinc/17/12/10/136171210.db2.gz FHGNONBUNYMZFF-CQSZACIVSA-N 0 2 377.391 2.131 50 0 GEAALN O=C([O-])c1cccnc1N1CC[N@@H+](Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000072463333 136171211 /nfs/dbraw/zinc/17/12/11/136171211.db2.gz FHGNONBUNYMZFF-CQSZACIVSA-N 0 2 377.391 2.131 50 0 GEAALN CCNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000012881311 570283125 /nfs/dbraw/zinc/28/31/25/570283125.db2.gz WJJZSKYAAUBYIM-OAHLLOKOSA-N 0 2 388.493 2.249 50 0 GEAALN CCNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000012881311 570283128 /nfs/dbraw/zinc/28/31/28/570283128.db2.gz WJJZSKYAAUBYIM-OAHLLOKOSA-N 0 2 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