smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]([N-]S(=O)(=O)C[C@H]1CCCCO1)c1nccs1 ZINC000159936146 197375310 /nfs/dbraw/zinc/37/53/10/197375310.db2.gz LFDVIQSPCKVSJC-MNOVXSKESA-N -1 3 304.437 2.083 10 70 DEIEHM CCC(C)(CC)NC(=O)c1cccc([C@@]2(C)NC(=O)[N-]C2=O)c1 ZINC000160515521 402348568 /nfs/dbraw/zinc/34/85/68/402348568.db2.gz HCXITOXXCYAXJJ-QGZVFWFLSA-N -1 3 317.389 2.050 10 70 DEIEHM CCn1c2[n-]c(-c3cc4sccc4s3)nc2c(=O)[nH]c1=O ZINC000159794274 197365545 /nfs/dbraw/zinc/36/55/45/197365545.db2.gz POYWOFYPWVGRPM-UHFFFAOYSA-N -1 3 318.383 2.376 10 70 DEIEHM Cc1cccc(F)c1[N-]S(=O)(=O)c1cccc(C(N)=O)c1 ZINC000160838990 402362353 /nfs/dbraw/zinc/36/23/53/402362353.db2.gz ZPBLBMPQIYKIEF-UHFFFAOYSA-N -1 3 308.334 2.034 10 70 DEIEHM NN=c1[n-]nc(CN2CCC(Cc3ccccc3)CC2)s1 ZINC000159672462 186134850 /nfs/dbraw/zinc/13/48/50/186134850.db2.gz NHASTTAWHXMSDF-UHFFFAOYSA-N -1 3 303.435 2.278 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@H](C)c2ccncc2)c1F ZINC000159465209 197356057 /nfs/dbraw/zinc/35/60/57/197356057.db2.gz TVGDYVHIMJQIJR-SNVBAGLBSA-N -1 3 309.366 2.151 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@H](C)c2cccnc2)c1F ZINC000159464920 197355802 /nfs/dbraw/zinc/35/58/02/197355802.db2.gz AUEZURWQMCCKDQ-SNVBAGLBSA-N -1 3 309.366 2.151 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H](C)c2cccnc2)c1F ZINC000159464797 197355931 /nfs/dbraw/zinc/35/59/31/197355931.db2.gz AUEZURWQMCCKDQ-JTQLQIEISA-N -1 3 309.366 2.151 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]C[C@@H]2C[C@H]3CC[C@@H]2C3)c1F ZINC000159524007 197360796 /nfs/dbraw/zinc/36/07/96/197360796.db2.gz FZSHWUXWNLLYRF-TUAOUCFPSA-N -1 3 312.410 2.431 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]Cc2ccc(F)cc2)c1F ZINC000159447653 197354625 /nfs/dbraw/zinc/35/46/25/197354625.db2.gz XFUSZHRPDPSRDJ-UHFFFAOYSA-N -1 3 312.341 2.334 10 70 DEIEHM CCc1cc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)n[nH]1 ZINC000161176383 402376766 /nfs/dbraw/zinc/37/67/66/402376766.db2.gz JEHHTKRZLNAJBM-UHFFFAOYSA-N -1 3 323.356 2.283 10 70 DEIEHM CCC(C)(CC)NC(=O)c1cccc([C@]2(C)NC(=O)[N-]C2=O)c1 ZINC000160515639 402348776 /nfs/dbraw/zinc/34/87/76/402348776.db2.gz HCXITOXXCYAXJJ-KRWDZBQOSA-N -1 3 317.389 2.050 10 70 DEIEHM Cc1cc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)n[nH]1 ZINC000161159031 402375512 /nfs/dbraw/zinc/37/55/12/402375512.db2.gz XZEQJIJOEYIXHY-UHFFFAOYSA-N -1 3 309.329 2.029 10 70 DEIEHM CCCn1c2[n-]c(-c3sccc3Cl)nc2c(=O)[nH]c1=O ZINC000159772771 197363869 /nfs/dbraw/zinc/36/38/69/197363869.db2.gz QIEWMFKARRAPHV-UHFFFAOYSA-N -1 3 310.766 2.205 10 70 DEIEHM COc1cc([N-]S(=O)(=O)c2ccccc2CN)ccc1F ZINC000160233938 197394954 /nfs/dbraw/zinc/39/49/54/197394954.db2.gz GZEUBIXZDIXGMQ-UHFFFAOYSA-N -1 3 310.350 2.094 10 70 DEIEHM CCCOCC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161144002 402374521 /nfs/dbraw/zinc/37/45/21/402374521.db2.gz HTDRBMVKTWXBJH-UHFFFAOYSA-N -1 3 301.346 2.110 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]C[C@@H]2CCCCS2)c1F ZINC000159552003 186126767 /nfs/dbraw/zinc/12/67/67/186126767.db2.gz ZNVWOMGKBXKOCK-NSHDSACASA-N -1 3 318.439 2.280 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]C[C@H]2CCCCS2)c1F ZINC000159552143 186127018 /nfs/dbraw/zinc/12/70/18/186127018.db2.gz ZNVWOMGKBXKOCK-LLVKDONJSA-N -1 3 318.439 2.280 10 70 DEIEHM CCCn1c2[n-]c(-c3ccc(Cl)s3)nc2c(=O)[nH]c1=O ZINC000159769205 197362553 /nfs/dbraw/zinc/36/25/53/197362553.db2.gz ZVLGLZOSGDRXAD-UHFFFAOYSA-N -1 3 310.766 2.205 10 70 DEIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)CCOC(C)C)cc2)n1 ZINC000161178293 402376708 /nfs/dbraw/zinc/37/67/08/402376708.db2.gz BOXVALDNPDNYPY-UHFFFAOYSA-N -1 3 315.373 2.499 10 70 DEIEHM CC[C@@H]([N-]S(=O)(=O)C[C@H]1CCCCO1)c1nccs1 ZINC000159936264 197375437 /nfs/dbraw/zinc/37/54/37/197375437.db2.gz LFDVIQSPCKVSJC-GHMZBOCLSA-N -1 3 304.437 2.083 10 70 DEIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)COCC3CC3)cc2)n1 ZINC000161172074 402375684 /nfs/dbraw/zinc/37/56/84/402375684.db2.gz GKDSOEDUHAKEJA-UHFFFAOYSA-N -1 3 313.357 2.110 10 70 DEIEHM CC[C@@H](C)OCC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161250334 402379332 /nfs/dbraw/zinc/37/93/32/402379332.db2.gz ZTOQYONJSSHTBG-GFCCVEGCSA-N -1 3 315.373 2.499 10 70 DEIEHM Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCc4n[nH]cc43)[n-]2)o1 ZINC000160291265 197398292 /nfs/dbraw/zinc/39/82/92/197398292.db2.gz BYXPGZDQHJGLDX-VIFPVBQESA-N -1 3 312.333 2.155 10 70 DEIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3CCCc4n[nH]cc43)n2)o1 ZINC000160291265 197398294 /nfs/dbraw/zinc/39/82/94/197398294.db2.gz BYXPGZDQHJGLDX-VIFPVBQESA-N -1 3 312.333 2.155 10 70 DEIEHM Cc1ccc(-c2nc(NC(=O)[C@H]3CCCc4n[nH]cc43)n[n-]2)o1 ZINC000160291265 197398296 /nfs/dbraw/zinc/39/82/96/197398296.db2.gz BYXPGZDQHJGLDX-VIFPVBQESA-N -1 3 312.333 2.155 10 70 DEIEHM CC[C@H](C)OCC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161250475 402379422 /nfs/dbraw/zinc/37/94/22/402379422.db2.gz ZTOQYONJSSHTBG-LBPRGKRZSA-N -1 3 315.373 2.499 10 70 DEIEHM CCSCC[C@@H](C)[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000159864702 197370322 /nfs/dbraw/zinc/37/03/22/197370322.db2.gz KBULSDWEHDECSB-SECBINFHSA-N -1 3 306.428 2.218 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]CCc2ccccc2)c1F ZINC000159444346 197354312 /nfs/dbraw/zinc/35/43/12/197354312.db2.gz IJYKXFLZAPONFA-UHFFFAOYSA-N -1 3 308.378 2.237 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H](C)Cc2ccco2)c1F ZINC000159490470 197357923 /nfs/dbraw/zinc/35/79/23/197357923.db2.gz WVAZWKZOVDCBGQ-JTQLQIEISA-N -1 3 312.366 2.219 10 70 DEIEHM Cc1cc(Cl)cc(NC(=O)c2nc(C)c(C)[nH]c2=O)c1[O-] ZINC000160490188 402347734 /nfs/dbraw/zinc/34/77/34/402347734.db2.gz ZIYJUWQWGUUOMJ-UHFFFAOYSA-N -1 3 307.737 2.306 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H]2CC[C@@H](C)[C@@H]2C)c1F ZINC000159537072 197360598 /nfs/dbraw/zinc/36/05/98/197360598.db2.gz FOJVODNYPMCKBU-UBHAPETDSA-N -1 3 300.399 2.429 10 70 DEIEHM CCSCC[C@H](C)[N-]S(=O)(=O)c1cc(N)c(F)cc1F ZINC000159875852 197370239 /nfs/dbraw/zinc/37/02/39/197370239.db2.gz RSGTVEMNYPOHIW-QMMMGPOBSA-N -1 3 324.418 2.357 10 70 DEIEHM Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCc4n[nH]cc43)[n-]2)o1 ZINC000160291134 402340094 /nfs/dbraw/zinc/34/00/94/402340094.db2.gz BYXPGZDQHJGLDX-SECBINFHSA-N -1 3 312.333 2.155 10 70 DEIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@@H]3CCCc4n[nH]cc43)n2)o1 ZINC000160291134 402340095 /nfs/dbraw/zinc/34/00/95/402340095.db2.gz BYXPGZDQHJGLDX-SECBINFHSA-N -1 3 312.333 2.155 10 70 DEIEHM Cc1ccc(-c2nc(NC(=O)[C@@H]3CCCc4n[nH]cc43)n[n-]2)o1 ZINC000160291134 402340096 /nfs/dbraw/zinc/34/00/96/402340096.db2.gz BYXPGZDQHJGLDX-SECBINFHSA-N -1 3 312.333 2.155 10 70 DEIEHM CCO[C@H](C)C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161172470 402376332 /nfs/dbraw/zinc/37/63/32/402376332.db2.gz ZTHJKTVCHCNOES-LLVKDONJSA-N -1 3 301.346 2.109 10 70 DEIEHM CCSCC[C@H](C)[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000159864837 197370161 /nfs/dbraw/zinc/37/01/61/197370161.db2.gz KBULSDWEHDECSB-VIFPVBQESA-N -1 3 306.428 2.218 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]C[C@H]2C[C@H]3CC[C@@H]2C3)c1F ZINC000159524139 197360564 /nfs/dbraw/zinc/36/05/64/197360564.db2.gz FZSHWUXWNLLYRF-QJPTWQEYSA-N -1 3 312.410 2.431 10 70 DEIEHM Cc1cc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)no1 ZINC000161201702 402376921 /nfs/dbraw/zinc/37/69/21/402376921.db2.gz MXRUJKOMHIOYQO-UHFFFAOYSA-N -1 3 310.313 2.294 10 70 DEIEHM COCc1ccc(C(=O)Nc2nnc(-c3ccc(C)o3)[n-]2)o1 ZINC000160288476 402339866 /nfs/dbraw/zinc/33/98/66/402339866.db2.gz KNWBGIGINOIJDA-UHFFFAOYSA-N -1 3 302.290 2.365 10 70 DEIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)C3CCOCC3)cc2)n1 ZINC000161199424 402377068 /nfs/dbraw/zinc/37/70/68/402377068.db2.gz ZLHKSBVULYYJSW-UHFFFAOYSA-N -1 3 313.357 2.110 10 70 DEIEHM CC(C)CN1CCC[C@@H]1C[N-]S(=O)(=O)c1cccs1 ZINC000160303970 197399252 /nfs/dbraw/zinc/39/92/52/197399252.db2.gz GWUNVIXARVALAZ-GFCCVEGCSA-N -1 3 302.465 2.147 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@H](C)c2ccccn2)c1F ZINC000159465481 197355789 /nfs/dbraw/zinc/35/57/89/197355789.db2.gz XXTZZSSDBLDGKU-SNVBAGLBSA-N -1 3 309.366 2.151 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H](C)c2ccncc2)c1F ZINC000159465070 197356160 /nfs/dbraw/zinc/35/61/60/197356160.db2.gz TVGDYVHIMJQIJR-JTQLQIEISA-N -1 3 309.366 2.151 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H](C)c2ccccn2)c1F ZINC000159465343 197355716 /nfs/dbraw/zinc/35/57/16/197355716.db2.gz XXTZZSSDBLDGKU-JTQLQIEISA-N -1 3 309.366 2.151 10 70 DEIEHM CC[C@@](C)(O)C[N-]S(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000160286725 402339803 /nfs/dbraw/zinc/33/98/03/402339803.db2.gz OIHNNJQYOZCFKI-GFCCVEGCSA-N -1 3 309.790 2.227 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]Cc2cccc(F)c2)c1F ZINC000159460914 197355025 /nfs/dbraw/zinc/35/50/25/197355025.db2.gz KUIYQNAKHVAFIO-UHFFFAOYSA-N -1 3 312.341 2.334 10 70 DEIEHM CCO[C@@H](C)C(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161172338 197471635 /nfs/dbraw/zinc/47/16/35/197471635.db2.gz ZTHJKTVCHCNOES-NSHDSACASA-N -1 3 301.346 2.109 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@H](C)Cc2ccco2)c1F ZINC000159490593 197358144 /nfs/dbraw/zinc/35/81/44/197358144.db2.gz WVAZWKZOVDCBGQ-SNVBAGLBSA-N -1 3 312.366 2.219 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@H](C)c2nccs2)c1F ZINC000159532042 186125321 /nfs/dbraw/zinc/12/53/21/186125321.db2.gz IHUSDSUYTYZZMT-MRVPVSSYSA-N -1 3 315.395 2.212 10 70 DEIEHM COc1cc([N-]S(=O)(=O)c2cccc(CN)c2)ccc1F ZINC000160235005 197394843 /nfs/dbraw/zinc/39/48/43/197394843.db2.gz MURGDAAGNZKSBF-UHFFFAOYSA-N -1 3 310.350 2.094 10 70 DEIEHM Cc1cc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[n-]3)cc2)n(C)n1 ZINC000161156523 402375564 /nfs/dbraw/zinc/37/55/64/402375564.db2.gz VJXGXLOHJPNAHF-UHFFFAOYSA-N -1 3 323.356 2.040 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H]2CC[C@H](C)[C@@H]2C)c1F ZINC000159536830 186125640 /nfs/dbraw/zinc/12/56/40/186125640.db2.gz FOJVODNYPMCKBU-PTOFAABTSA-N -1 3 300.399 2.429 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]C2C(C)(C)C2(C)C)c1F ZINC000159547660 186126389 /nfs/dbraw/zinc/12/63/89/186126389.db2.gz VBMRBRTWCNWXTE-UHFFFAOYSA-N -1 3 300.399 2.429 10 70 DEIEHM CC[C@@H]([N-]S(=O)(=O)C[C@@H]1CCCCO1)c1nccs1 ZINC000159936015 197374778 /nfs/dbraw/zinc/37/47/78/197374778.db2.gz LFDVIQSPCKVSJC-WDEREUQCSA-N -1 3 304.437 2.083 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-][C@@H](C)c2nccs2)c1F ZINC000159531920 186125442 /nfs/dbraw/zinc/12/54/42/186125442.db2.gz IHUSDSUYTYZZMT-QMMMGPOBSA-N -1 3 315.395 2.212 10 70 DEIEHM COc1cc([N-]S(=O)(=O)c2ccc(N)c(F)c2)ccc1F ZINC000159805316 197365940 /nfs/dbraw/zinc/36/59/40/197365940.db2.gz GERLVQZBXLWUJL-UHFFFAOYSA-N -1 3 314.313 2.356 10 70 DEIEHM CC[C@H]([N-]S(=O)(=O)C[C@@H]1CCCCO1)c1nccs1 ZINC000159935896 197375257 /nfs/dbraw/zinc/37/52/57/197375257.db2.gz LFDVIQSPCKVSJC-QWRGUYRKSA-N -1 3 304.437 2.083 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]CCc2ccsc2)c1F ZINC000159498373 197357414 /nfs/dbraw/zinc/35/74/14/197357414.db2.gz WYPGCQMBRIBBNX-UHFFFAOYSA-N -1 3 314.407 2.299 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]Cc2ccccc2F)c1F ZINC000159449089 197354246 /nfs/dbraw/zinc/35/42/46/197354246.db2.gz GOFRJFXMDGKDKN-UHFFFAOYSA-N -1 3 312.341 2.334 10 70 DEIEHM CC[C@](C)(O)C[N-]S(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000160286600 402340075 /nfs/dbraw/zinc/34/00/75/402340075.db2.gz OIHNNJQYOZCFKI-LBPRGKRZSA-N -1 3 309.790 2.227 10 70 DEIEHM CCSCC[C@@H](C)[N-]S(=O)(=O)c1cc(N)c(F)cc1F ZINC000159875733 197370124 /nfs/dbraw/zinc/37/01/24/197370124.db2.gz RSGTVEMNYPOHIW-MRVPVSSYSA-N -1 3 324.418 2.357 10 70 DEIEHM O=c1[n-]n(Cc2cnc(Cl)cc2Cl)c(=O)c2ccccc12 ZINC000159772107 197363349 /nfs/dbraw/zinc/36/33/49/197363349.db2.gz UPZZQJWONHJNDS-UHFFFAOYSA-N -1 3 322.151 2.440 10 70 DEIEHM CCN(CC)CC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161128843 402374207 /nfs/dbraw/zinc/37/42/07/402374207.db2.gz ZSNOYTKJOZLABH-UHFFFAOYSA-N -1 3 314.389 2.026 10 70 DEIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)CN(C)C(C)C)cc2)n1 ZINC000161142378 402374806 /nfs/dbraw/zinc/37/48/06/402374806.db2.gz RPBCMLFVJPSJML-UHFFFAOYSA-N -1 3 314.389 2.024 10 70 DEIEHM Cc1cc(N)cc(S(=O)(=O)[N-]CCc2cccs2)c1F ZINC000159448945 197354143 /nfs/dbraw/zinc/35/41/43/197354143.db2.gz BVGWRIQMOSFSRH-UHFFFAOYSA-N -1 3 314.407 2.299 10 70 DEIEHM