smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cccc1[C@H](CNS(=O)(=O)c1cccs1)[NH+]1CCCC1 ZINC000011846849 207002807 /nfs/dbraw/zinc/00/28/07/207002807.db2.gz IMEAJILRQWIELW-AWEZNQCLSA-N -1 2 339.486 2.202 50 0 EEAALM COc1cc(F)ccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000026546790 463166743 /nfs/dbraw/zinc/16/67/43/463166743.db2.gz GVOTYBHVMKJZPU-UHFFFAOYSA-N -1 2 331.346 2.395 50 0 EEAALM COC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000023804743 212396408 /nfs/dbraw/zinc/39/64/08/212396408.db2.gz IJHDQYCDLSMDDA-UHFFFAOYSA-N -1 2 341.366 2.034 50 0 EEAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc(Cl)cc1 ZINC000009303365 211063456 /nfs/dbraw/zinc/06/34/56/211063456.db2.gz BSKIPFBCVRQDNM-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 EEAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc(Cl)cc1 ZINC000009303365 211063461 /nfs/dbraw/zinc/06/34/61/211063461.db2.gz BSKIPFBCVRQDNM-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 EEAALM CSCC[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)[O-] ZINC000028580257 212626737 /nfs/dbraw/zinc/62/67/37/212626737.db2.gz VMWPZNUUHUVDSP-CYBMUJFWSA-N -1 2 345.486 2.469 50 0 EEAALM COC(=O)c1sccc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC000020130167 212104312 /nfs/dbraw/zinc/10/43/12/212104312.db2.gz JUYPNIPDNHRJJH-UHFFFAOYSA-N -1 2 341.366 2.034 50 0 EEAALM O=C([O-])CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974125 462608963 /nfs/dbraw/zinc/60/89/63/462608963.db2.gz ZEKBCNKAPVOMFN-UHFFFAOYSA-N -1 2 336.369 2.433 50 0 EEAALM COc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000000267725 462552807 /nfs/dbraw/zinc/55/28/07/462552807.db2.gz GIWYBCYKWNZZNG-UHFFFAOYSA-N -1 2 337.353 2.203 50 0 EEAALM Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000006509700 462688516 /nfs/dbraw/zinc/68/85/16/462688516.db2.gz ZNMPAFLEKZONSP-UHFFFAOYSA-N -1 2 337.401 2.153 50 0 EEAALM CC(=O)Nc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000015243262 462944275 /nfs/dbraw/zinc/94/42/75/462944275.db2.gz BBZQPQWSDIGRHZ-UHFFFAOYSA-N -1 2 340.382 2.206 50 0 EEAALM Cc1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1C ZINC000009418961 462801931 /nfs/dbraw/zinc/80/19/31/462801931.db2.gz MHFKWXBYNDBZTK-UHFFFAOYSA-N -1 2 335.296 2.124 50 0 EEAALM Cc1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)cc1C ZINC000009418961 462801938 /nfs/dbraw/zinc/80/19/38/462801938.db2.gz MHFKWXBYNDBZTK-UHFFFAOYSA-N -1 2 335.296 2.124 50 0 EEAALM O=C([O-])CCc1nnc(SCc2ccccc2Cl)[nH]c1=O ZINC000004317173 462630236 /nfs/dbraw/zinc/63/02/36/462630236.db2.gz QOELUWRVGIRELM-UHFFFAOYSA-N -1 2 325.777 2.128 50 0 EEAALM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc(OC)c1 ZINC000015243524 462944587 /nfs/dbraw/zinc/94/45/87/462944587.db2.gz JOOGCVIHHFAGGX-UHFFFAOYSA-N -1 2 343.382 2.264 50 0 EEAALM CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000037414735 213145721 /nfs/dbraw/zinc/14/57/21/213145721.db2.gz YROJXVUIZUCNDV-UHFFFAOYSA-N -1 2 325.367 2.450 50 0 EEAALM O=C([O-])Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000008733388 462792943 /nfs/dbraw/zinc/79/29/43/462792943.db2.gz VYKNVTMKXLMFLJ-UHFFFAOYSA-N -1 2 332.790 2.224 50 0 EEAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cn1 ZINC000028498234 463227562 /nfs/dbraw/zinc/22/75/62/463227562.db2.gz DRQHDQGDYKEBRU-UHFFFAOYSA-N -1 2 342.760 2.243 50 0 EEAALM COc1cc2[n-]c(O)c(C(=O)NC3CCCCC3)c(=O)c2cc1OC ZINC000008994099 211029938 /nfs/dbraw/zinc/02/99/38/211029938.db2.gz IAJSYDPQWIIIBQ-UHFFFAOYSA-N -1 2 346.383 2.313 50 0 EEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(F)cc(F)c1 ZINC000013278606 462888757 /nfs/dbraw/zinc/88/87/57/462888757.db2.gz INHQZPQVWVWRSL-UHFFFAOYSA-N -1 2 343.307 2.472 50 0 EEAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1cccc(Cl)c1 ZINC000009419213 211081050 /nfs/dbraw/zinc/08/10/50/211081050.db2.gz FTNJLVOFZPLMJE-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 in-vitro EEAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1cccc(Cl)c1 ZINC000009419213 211081052 /nfs/dbraw/zinc/08/10/52/211081052.db2.gz FTNJLVOFZPLMJE-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 in-vitro EEAALM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1 ZINC000065833930 462831976 /nfs/dbraw/zinc/83/19/76/462831976.db2.gz GCOPFPMWYPEMMB-UHFFFAOYSA-N -1 2 337.401 2.446 50 0 EEAALM Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000012605779 462859690 /nfs/dbraw/zinc/85/96/90/462859690.db2.gz CAEASWFYGLSZOW-UHFFFAOYSA-N -1 2 343.792 2.189 50 0 EEAALM COC(=O)c1sccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000015244848 462944474 /nfs/dbraw/zinc/94/44/74/462944474.db2.gz RNVNVVCWLQNQKG-UHFFFAOYSA-N -1 2 347.395 2.095 50 0 EEAALM COc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000000467095 462564615 /nfs/dbraw/zinc/56/46/15/462564615.db2.gz TYZXWGKLDYCGBM-UHFFFAOYSA-N -1 2 325.317 2.333 50 0 EEAALM COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)[O-] ZINC000095641930 463109319 /nfs/dbraw/zinc/10/93/19/463109319.db2.gz BANYZHVPBUALPV-UHFFFAOYSA-N -1 2 348.332 2.421 50 0 EEAALM O=c1cc(C[N@H+]2CCCC[C@H]2CCc2cccs2)nc2[nH]cnn21 ZINC000102661576 204044857 /nfs/dbraw/zinc/04/48/57/204044857.db2.gz JHTQZJXBJQTVJK-AWEZNQCLSA-N -1 2 343.456 2.466 50 0 EEAALM Cn1cccc1[C@@H](CNS(=O)(=O)c1cccs1)[NH+]1CCCC1 ZINC000011846848 207001860 /nfs/dbraw/zinc/00/18/60/207001860.db2.gz IMEAJILRQWIELW-CQSZACIVSA-N -1 2 339.486 2.202 50 0 EEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000015243067 211809494 /nfs/dbraw/zinc/80/94/94/211809494.db2.gz AFGGDUFGDAHMEV-UHFFFAOYSA-N -1 2 341.366 2.018 50 0 EEAALM CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000002654117 462597749 /nfs/dbraw/zinc/59/77/49/462597749.db2.gz OQQIZUYMLFZUIB-GFCCVEGCSA-N -1 2 349.412 2.053 50 0 EEAALM CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000002654117 462597752 /nfs/dbraw/zinc/59/77/52/462597752.db2.gz OQQIZUYMLFZUIB-GFCCVEGCSA-N -1 2 349.412 2.053 50 0 EEAALM COC(=O)c1sccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000007709022 462747525 /nfs/dbraw/zinc/74/75/25/462747525.db2.gz DVCFDNJPMVCKNY-UHFFFAOYSA-N -1 2 341.366 2.034 50 0 EEAALM COC(=O)c1sccc1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000007709001 462747550 /nfs/dbraw/zinc/74/75/50/462747550.db2.gz VCSMTCOHWZJJCO-UHFFFAOYSA-N -1 2 341.366 2.034 50 0 EEAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1F ZINC000037290589 213139355 /nfs/dbraw/zinc/13/93/55/213139355.db2.gz MRIITYSOOXBCJW-UHFFFAOYSA-N -1 2 331.346 2.395 50 0 EEAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1cccs1)OCCO2 ZINC000013090200 462884690 /nfs/dbraw/zinc/88/46/90/462884690.db2.gz ZSDXJBKJCYHTPC-UHFFFAOYSA-N -1 2 341.366 2.018 50 0 EEAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1OC ZINC000015243658 462944306 /nfs/dbraw/zinc/94/43/06/462944306.db2.gz VTBPFDOKWJTPCF-UHFFFAOYSA-N -1 2 343.382 2.264 50 0 EEAALM COCc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000026547460 463167083 /nfs/dbraw/zinc/16/70/83/463167083.db2.gz AINGILIIKAMBSR-UHFFFAOYSA-N -1 2 327.383 2.394 50 0 EEAALM CN(Cc1nc(=O)c2sccc2[nH]1)Cc1ncccc1C(=O)[O-] ZINC000071779796 463423872 /nfs/dbraw/zinc/42/38/72/463423872.db2.gz XKAKUWMLZIZJNB-UHFFFAOYSA-N -1 2 330.369 2.122 50 0 EEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3c(c2)CCO3)c1 ZINC000026543832 212525588 /nfs/dbraw/zinc/52/55/88/212525588.db2.gz AAWJDTOAICKWAT-UHFFFAOYSA-N -1 2 325.367 2.182 50 0 EEAALM Cc1c(C(=O)[O-])sc2[nH]c(=S)n(C[C@@H]3CCCO3)c(=O)c12 ZINC000017066769 300950199 /nfs/dbraw/zinc/95/01/99/300950199.db2.gz COWMXPCKZRBKCE-ZETCQYMHSA-N -1 2 326.399 2.306 50 0 EEAALM CC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000023762106 212394049 /nfs/dbraw/zinc/39/40/49/212394049.db2.gz ZIUVBNCJKMXXSZ-UHFFFAOYSA-N -1 2 325.367 2.450 50 0 EEAALM CC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000013299861 462889660 /nfs/dbraw/zinc/88/96/60/462889660.db2.gz PDWOAAQNOLAXSK-UHFFFAOYSA-N -1 2 325.367 2.450 50 0 EEAALM CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000002654118 462598063 /nfs/dbraw/zinc/59/80/63/462598063.db2.gz OQQIZUYMLFZUIB-LBPRGKRZSA-N -1 2 349.412 2.053 50 0 EEAALM CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)[O-])c2)S1 ZINC000002654118 462598067 /nfs/dbraw/zinc/59/80/67/462598067.db2.gz OQQIZUYMLFZUIB-LBPRGKRZSA-N -1 2 349.412 2.053 50 0 EEAALM Cc1cc(S(=O)(=O)Nc2c(C)n(C)nc2C(=O)[O-])sc1Cl ZINC000585136362 468987535 /nfs/dbraw/zinc/98/75/35/468987535.db2.gz CEIXYDXOIOHMQE-UHFFFAOYSA-N -1 2 349.821 2.251 50 0 EEAALM O=C([O-])CCc1nnc(SCc2cccc(Cl)c2)[nH]c1=O ZINC000004317182 462630251 /nfs/dbraw/zinc/63/02/51/462630251.db2.gz DVAGWPMLXTYAQW-UHFFFAOYSA-N -1 2 325.777 2.128 50 0 EEAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccccc1Cl ZINC000009420424 462802966 /nfs/dbraw/zinc/80/29/66/462802966.db2.gz JDDBBUHKLPKHEI-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 in-vitro EEAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccccc1Cl ZINC000009420424 462802970 /nfs/dbraw/zinc/80/29/70/462802970.db2.gz JDDBBUHKLPKHEI-UHFFFAOYSA-N -1 2 341.687 2.161 50 0 in-vitro EEAALM O=C([O-])CCc1nnc(SCc2ccc(Cl)cc2)[nH]c1=O ZINC000004317171 210168924 /nfs/dbraw/zinc/16/89/24/210168924.db2.gz AFRPHMCLZBWKMP-UHFFFAOYSA-N -1 2 325.777 2.128 50 0 EEAALM Cc1cc(S(=O)(=O)Nc2c(C)nn(CC(=O)[O-])c2C)c(C)s1 ZINC000055242835 214293625 /nfs/dbraw/zinc/29/36/25/214293625.db2.gz VJLHEXIZNZKPGU-UHFFFAOYSA-N -1 2 343.430 2.064 50 0 EEAALM CCc1ccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)cc1 ZINC000009419137 211081180 /nfs/dbraw/zinc/08/11/80/211081180.db2.gz ZALLZCSHTXWOFH-UHFFFAOYSA-N -1 2 335.296 2.070 50 0 EEAALM CCc1ccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)cc1 ZINC000009419137 211081181 /nfs/dbraw/zinc/08/11/81/211081181.db2.gz ZALLZCSHTXWOFH-UHFFFAOYSA-N -1 2 335.296 2.070 50 0 EEAALM Cc1c(C(=O)[O-])sc2[nH]c(=S)n(C[C@H]3CCCO3)c(=O)c12 ZINC000017066771 300950204 /nfs/dbraw/zinc/95/02/04/300950204.db2.gz COWMXPCKZRBKCE-SSDOTTSWSA-N -1 2 326.399 2.306 50 0 EEAALM CCOc1cc2[nH]c(=S)n(CCC(=O)[O-])c(=O)c2cc1OCC ZINC000000425120 462561495 /nfs/dbraw/zinc/56/14/95/462561495.db2.gz CYRKKDCZTOJTKF-UHFFFAOYSA-N -1 2 338.385 2.331 50 0 EEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(C)=O ZINC000034864556 463430449 /nfs/dbraw/zinc/43/04/49/463430449.db2.gz AGYOETSWDXBLCE-UHFFFAOYSA-N -1 2 349.364 2.397 50 0 EEAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc2c[nH]nc21 ZINC000024425269 463084554 /nfs/dbraw/zinc/08/45/54/463084554.db2.gz HAYKSZVDABAGNO-UHFFFAOYSA-N -1 2 347.352 2.071 50 0 EEAALM