smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CCCN(C)C(=O)c1c([O-])cc(F)cc1F ZINC000159383390 539114047 /nfs/dbraw/zinc/11/40/47/539114047.db2.gz CYYZORBROIVCPB-UHFFFAOYSA-N -1 0 286.278 1.269 10 70 CDIERM Cn1cc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cn1 ZINC000161284257 237196123 /nfs/dbraw/zinc/19/61/23/237196123.db2.gz WEIKLABPTKUQJE-UHFFFAOYSA-N -1 0 271.273 1.066 10 70 CDIERM Cc1noc(C)c1S(=O)(=O)[N-]c1cc(O)cc(F)c1 ZINC000161298452 237197352 /nfs/dbraw/zinc/19/73/52/237197352.db2.gz YYSPGZSNJVWECZ-UHFFFAOYSA-N -1 0 286.284 1.937 10 70 CDIERM C[C@]1(C(=O)[N-]S(=O)(=O)c2ccsc2)CCCO1 ZINC000159492501 237148868 /nfs/dbraw/zinc/14/88/68/237148868.db2.gz GATKFQCYXNBXQV-SNVBAGLBSA-N -1 0 275.351 1.122 10 70 CDIERM O=C(NCCO)c1ccc(Cl)c(Cl)c1[O-] ZINC000159435376 358540613 /nfs/dbraw/zinc/54/06/13/358540613.db2.gz REMLKTSTKPBLOE-UHFFFAOYSA-N -1 0 250.081 1.421 10 70 CDIERM Cc1cc(C[C@H](C)NC(=O)c2cc(F)ccc2O)[nH]n1 ZINC000161211859 364464207 /nfs/dbraw/zinc/46/42/07/364464207.db2.gz PUXKRHIJNPSEFY-QMMMGPOBSA-N -1 0 277.299 1.924 10 70 CDIERM Cc1noc([N-]C(=O)c2cc(S(C)(=O)=O)cs2)n1 ZINC000161459168 377651248 /nfs/dbraw/zinc/65/12/48/377651248.db2.gz QUQYXOMQBLFCLT-UHFFFAOYSA-N -1 0 287.322 1.095 10 70 CDIERM Cc1cc(C[C@@H](C)NC(=O)c2cc(F)ccc2O)[nH]n1 ZINC000161211751 364463996 /nfs/dbraw/zinc/46/39/96/364463996.db2.gz PUXKRHIJNPSEFY-MRVPVSSYSA-N -1 0 277.299 1.924 10 70 CDIERM CCc1cc(=O)[nH]c(CN2CCC(C(=O)N(C)C)CC2)n1 ZINC000160547541 364371410 /nfs/dbraw/zinc/37/14/10/364371410.db2.gz GJRWWDOXMFBOHH-UHFFFAOYSA-N -1 0 292.383 1.045 10 70 CDIERM Cc1ccc(-c2nc(NC(=O)[C@@H]3CC[C@@H](C)O3)n[nH]2)o1 ZINC000160227501 362071266 /nfs/dbraw/zinc/07/12/66/362071266.db2.gz MUUKRIJPGDCLJJ-SCZZXKLOSA-N -1 0 276.296 1.879 10 70 CDIERM COc1cc(C(=O)[N-]c2c(O)cccc2F)on1 ZINC000159386540 539114124 /nfs/dbraw/zinc/11/41/24/539114124.db2.gz FWHWKMZNIZUUEP-UHFFFAOYSA-N -1 0 252.201 1.780 10 70 CDIERM CCc1cc(C)c(C(=O)Nc2n[nH]c(CC(=O)OC)n2)o1 ZINC000160961444 362575410 /nfs/dbraw/zinc/57/54/10/362575410.db2.gz ZXDLMJLNTBHUNS-UHFFFAOYSA-N -1 0 292.295 1.236 10 70 CDIERM CC(C)CC[C@@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C(C)(C)C ZINC000159977947 363540627 /nfs/dbraw/zinc/54/06/27/363540627.db2.gz JTSOHDDJRJRBIR-WDEREUQCSA-N -1 0 297.399 1.552 10 70 CDIERM Cc1ccc(-c2nc(NC(=O)[C@H]3CC[C@H](C)O3)n[nH]2)o1 ZINC000160227387 362071388 /nfs/dbraw/zinc/07/13/88/362071388.db2.gz MUUKRIJPGDCLJJ-WCBMZHEXSA-N -1 0 276.296 1.879 10 70 CDIERM Cc1nc(S(=O)(=O)[N-]c2cccc(OCCF)c2)c[nH]1 ZINC000161210490 292801825 /nfs/dbraw/zinc/80/18/25/292801825.db2.gz ZVMIBMMGCBDAIT-UHFFFAOYSA-N -1 0 299.327 1.867 10 70 CDIERM Cc1cccc([C@@H](C)NC(=O)C[C@@H]2NC(=O)NC2=O)c1C ZINC000160093193 364305652 /nfs/dbraw/zinc/30/56/52/364305652.db2.gz QTVAGDLHHMYZLO-PWSUYJOCSA-N -1 0 289.335 1.079 10 70 CDIERM CCn1cc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cn1 ZINC000161302348 237197660 /nfs/dbraw/zinc/19/76/60/237197660.db2.gz OSYQTIKQKCTCDQ-UHFFFAOYSA-N -1 0 285.300 1.549 10 70 CDIERM O=C(NCC1(CCO)CCC1)c1ccc(F)cc1[O-] ZINC000160120194 237165189 /nfs/dbraw/zinc/16/51/89/237165189.db2.gz KILKSKRWWHRJHA-UHFFFAOYSA-N -1 0 267.300 1.814 10 70 CDIERM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccsc2)O1 ZINC000159609967 237155994 /nfs/dbraw/zinc/15/59/94/237155994.db2.gz QCJRVVIMHSVYDJ-VXNVDRBHSA-N -1 0 275.351 1.121 10 70 CDIERM CCO[N-]C(=O)[C@@]1(C)CCCN1C(=O)OC(C)(C)C ZINC000160424014 292786311 /nfs/dbraw/zinc/78/63/11/292786311.db2.gz HYUIBVQZOWIPAV-CYBMUJFWSA-N -1 0 272.345 1.844 10 70 CDIERM COc1cc([N-]S(=O)(=O)c2c[nH]c(C)n2)ccc1F ZINC000160494728 522755687 /nfs/dbraw/zinc/75/56/87/522755687.db2.gz ACIOTCGYGZVUKU-UHFFFAOYSA-N -1 0 285.300 1.667 10 70 CDIERM C[C@H](NC(=O)c1cn[nH]n1)c1ccccc1-n1cccn1 ZINC000159709268 363213154 /nfs/dbraw/zinc/21/31/54/363213154.db2.gz YKYMRYOPAOOJIF-JTQLQIEISA-N -1 0 282.307 1.481 10 70 CDIERM C[C@@H](NC(=O)c1cn[nH]n1)c1ccccc1-n1cccn1 ZINC000159709391 363213141 /nfs/dbraw/zinc/21/31/41/363213141.db2.gz YKYMRYOPAOOJIF-SNVBAGLBSA-N -1 0 282.307 1.481 10 70 CDIERM C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccsc2)O1 ZINC000159610377 533683978 /nfs/dbraw/zinc/68/39/78/533683978.db2.gz QCJRVVIMHSVYDJ-CBAPKCEASA-N -1 0 275.351 1.121 10 70 CDIERM C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccsc2)O1 ZINC000159610100 533733503 /nfs/dbraw/zinc/73/35/03/533733503.db2.gz QCJRVVIMHSVYDJ-IONNQARKSA-N -1 0 275.351 1.121 10 70 CDIERM Cc1cc(C)n(CC(=O)[N-]OCc2cccnc2)n1 ZINC000160815505 364412440 /nfs/dbraw/zinc/41/24/40/364412440.db2.gz LADOONVHQQMMQB-UHFFFAOYSA-N -1 0 260.297 1.143 10 70 CDIERM Cc1nc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)cn1C ZINC000161308217 534521670 /nfs/dbraw/zinc/52/16/70/534521670.db2.gz IFKOKRPFWAURSS-UHFFFAOYSA-N -1 0 285.300 1.374 10 70 CDIERM Cc1ccc(-c2nc(NC(=O)[C@H]3CC[C@@H](C)O3)n[nH]2)o1 ZINC000160227666 362071021 /nfs/dbraw/zinc/07/10/21/362071021.db2.gz MUUKRIJPGDCLJJ-PSASIEDQSA-N -1 0 276.296 1.879 10 70 CDIERM O=C(NCCSCCCO)c1c([O-])cc(F)cc1F ZINC000161487983 373761963 /nfs/dbraw/zinc/76/19/63/373761963.db2.gz BMLTUZLMWFGWNH-UHFFFAOYSA-N -1 0 291.319 1.516 10 70 CDIERM Cc1cccc([C@H](C)NC(=O)C[C@@H]2NC(=O)NC2=O)c1C ZINC000160093319 364305611 /nfs/dbraw/zinc/30/56/11/364305611.db2.gz QTVAGDLHHMYZLO-JQWIXIFHSA-N -1 0 289.335 1.079 10 70 CDIERM C[C@@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccsc2)O1 ZINC000159610234 534133310 /nfs/dbraw/zinc/13/33/10/534133310.db2.gz QCJRVVIMHSVYDJ-APPZFPTMSA-N -1 0 275.351 1.121 10 70 CDIERM O=C(c1c([O-])cc(F)cc1F)N1CCC(O)CC1 ZINC000159840692 539114759 /nfs/dbraw/zinc/11/47/59/539114759.db2.gz HLRJGSFJGOMRRS-UHFFFAOYSA-N -1 0 257.236 1.267 10 70 CDIERM CO[N-]C(=O)[C@@]1(C)CCCN1C(=O)OC(C)(C)C ZINC000160760345 361215521 /nfs/dbraw/zinc/21/55/21/361215521.db2.gz MXRLOEVHWDVCMS-GFCCVEGCSA-N -1 0 258.318 1.454 10 70 CDIERM C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccsc2)CCCO1 ZINC000159492616 237151674 /nfs/dbraw/zinc/15/16/74/237151674.db2.gz GATKFQCYXNBXQV-JTQLQIEISA-N -1 0 275.351 1.122 10 70 CDIERM CCCCn1ncc([N-]S(=O)(=O)c2c[nH]c(C)n2)c1C ZINC000160149250 363685099 /nfs/dbraw/zinc/68/50/99/363685099.db2.gz QLWTZMFFCYNTQV-UHFFFAOYSA-N -1 0 297.384 1.824 10 70 CDIERM