smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H](C[NH3+])[NH+]2CCCCCC2)cc1 ZINC000038827607 174155933 /nfs/dbraw/zinc/15/59/33/174155933.db2.gz WJHUOZXOMLSMDF-MRXNPFEDSA-N 2 2 261.413 2.628 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cc(C)ccc1O ZINC000180130922 380622299 /nfs/dbraw/zinc/62/22/99/380622299.db2.gz MADKAYRSOQJSKO-MRXNPFEDSA-N 2 2 285.391 2.870 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cc(C)ccc1O ZINC000180130922 380622302 /nfs/dbraw/zinc/62/23/02/380622302.db2.gz MADKAYRSOQJSKO-MRXNPFEDSA-N 2 2 285.391 2.870 10 10 CFCELP C[C@@H]1C[C@H](C)C[N@H+]([C@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000039789104 174173314 /nfs/dbraw/zinc/17/33/14/174173314.db2.gz SQVKGXOMBXNWKR-JKIFEVAISA-N 2 2 275.440 2.730 10 10 CFCELP C[C@@H]1C[C@H](C)C[N@@H+]([C@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000039789104 174173316 /nfs/dbraw/zinc/17/33/16/174173316.db2.gz SQVKGXOMBXNWKR-JKIFEVAISA-N 2 2 275.440 2.730 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180239627 380638319 /nfs/dbraw/zinc/63/83/19/380638319.db2.gz HLXNYAQOYATUMJ-OAHLLOKOSA-N 2 2 289.354 2.701 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cc(F)ccc1O ZINC000180239627 380638326 /nfs/dbraw/zinc/63/83/26/380638326.db2.gz HLXNYAQOYATUMJ-OAHLLOKOSA-N 2 2 289.354 2.701 10 10 CFCELP CCN(CC)c1ccc([C@H](C[NH3+])[NH+]2CCCC2)cc1 ZINC000039789119 174173290 /nfs/dbraw/zinc/17/32/90/174173290.db2.gz JJTWEXUWESYUCE-INIZCTEOSA-N 2 2 261.413 2.628 10 10 CFCELP CCN(CC)c1ccc(C[NH2+]CCc2c[nH]c[nH+]2)cc1 ZINC000057366893 373590076 /nfs/dbraw/zinc/59/00/76/373590076.db2.gz VFIMDJPBXZBXBF-UHFFFAOYSA-N 2 2 272.396 2.588 10 10 CFCELP C[N@H+](Cc1cccc(F)c1O)C1C[C@H]2CC[C@@H](C1)[NH+]2C ZINC000289224538 381028748 /nfs/dbraw/zinc/02/87/48/381028748.db2.gz CQVJRSQQWBKGJW-PBWFPOADSA-N 2 2 278.371 2.588 10 10 CFCELP C[N@@H+](Cc1cccc(F)c1O)C1C[C@H]2CC[C@@H](C1)[NH+]2C ZINC000289224538 381028756 /nfs/dbraw/zinc/02/87/56/381028756.db2.gz CQVJRSQQWBKGJW-PBWFPOADSA-N 2 2 278.371 2.588 10 10 CFCELP C[NH+](Cc1cccc(F)c1O)C1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000289224538 381028761 /nfs/dbraw/zinc/02/87/61/381028761.db2.gz CQVJRSQQWBKGJW-PBWFPOADSA-N 2 2 278.371 2.588 10 10 CFCELP C[NH+](Cc1cccc(F)c1O)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000289224538 381028767 /nfs/dbraw/zinc/02/87/67/381028767.db2.gz CQVJRSQQWBKGJW-PBWFPOADSA-N 2 2 278.371 2.588 10 10 CFCELP CN(C)c1ccc([C@H](C[NH3+])[NH+]2CCCCCC2)cc1 ZINC000038827608 174156682 /nfs/dbraw/zinc/15/66/82/174156682.db2.gz WJHUOZXOMLSMDF-INIZCTEOSA-N 2 2 261.413 2.628 10 10 CFCELP Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000188410469 382410050 /nfs/dbraw/zinc/41/00/50/382410050.db2.gz FVRKOAQIQPJIBJ-AWEZNQCLSA-N 2 2 291.782 2.907 10 10 CFCELP Oc1ccc(Cl)cc1C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000188410469 382410054 /nfs/dbraw/zinc/41/00/54/382410054.db2.gz FVRKOAQIQPJIBJ-AWEZNQCLSA-N 2 2 291.782 2.907 10 10 CFCELP C[C@H]1CCCC[N@@H+]1[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000022162388 171364824 /nfs/dbraw/zinc/36/48/24/171364824.db2.gz JZDUDZVKVXVECM-BBRMVZONSA-N 2 2 261.413 2.627 10 10 CFCELP C[C@H]1CCCC[N@H+]1[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000022162388 171364826 /nfs/dbraw/zinc/36/48/26/171364826.db2.gz JZDUDZVKVXVECM-BBRMVZONSA-N 2 2 261.413 2.627 10 10 CFCELP [NH3+][C@H]1CC[N@H+](Cc2ccccc2)[C@H]1c1ccccc1O ZINC000096946961 185136942 /nfs/dbraw/zinc/13/69/42/185136942.db2.gz ANQQFDMYNZTMTO-RDJZCZTQSA-N 2 2 268.360 2.667 10 10 CFCELP [NH3+][C@H]1CC[N@@H+](Cc2ccccc2)[C@H]1c1ccccc1O ZINC000096946961 185136943 /nfs/dbraw/zinc/13/69/43/185136943.db2.gz ANQQFDMYNZTMTO-RDJZCZTQSA-N 2 2 268.360 2.667 10 10 CFCELP CN(C)c1ccc([C@@H]([NH3+])[C@@H]([NH3+])c2ccc(N(C)C)cc2)cc1 ZINC000098088412 185685636 /nfs/dbraw/zinc/68/56/36/185685636.db2.gz XSUOYNMDPIEXBN-HDICACEKSA-N 2 2 298.434 2.518 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cc(F)ccc1O ZINC000180239607 380638895 /nfs/dbraw/zinc/63/88/95/380638895.db2.gz HLXNYAQOYATUMJ-HNNXBMFYSA-N 2 2 289.354 2.701 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cc(F)ccc1O ZINC000180239607 380638898 /nfs/dbraw/zinc/63/88/98/380638898.db2.gz HLXNYAQOYATUMJ-HNNXBMFYSA-N 2 2 289.354 2.701 10 10 CFCELP Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000188410441 382409801 /nfs/dbraw/zinc/40/98/01/382409801.db2.gz FVRKOAQIQPJIBJ-CQSZACIVSA-N 2 2 291.782 2.907 10 10 CFCELP Oc1ccc(Cl)cc1C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000188410441 382409803 /nfs/dbraw/zinc/40/98/03/382409803.db2.gz FVRKOAQIQPJIBJ-CQSZACIVSA-N 2 2 291.782 2.907 10 10 CFCELP [NH3+]CCCC[C@H]([NH3+])c1cc(Cl)cc(Cl)c1O ZINC000575438946 382771426 /nfs/dbraw/zinc/77/14/26/382771426.db2.gz NGIMWCVLBDMABM-JTQLQIEISA-N 2 2 263.168 2.828 10 10 CFCELP [NH3+][C@@H]1CC[N@H+](Cc2ccccc2)[C@H]1c1ccccc1O ZINC000096946962 185136991 /nfs/dbraw/zinc/13/69/91/185136991.db2.gz ANQQFDMYNZTMTO-WBVHZDCISA-N 2 2 268.360 2.667 10 10 CFCELP [NH3+][C@@H]1CC[N@@H+](Cc2ccccc2)[C@H]1c1ccccc1O ZINC000096946962 185136992 /nfs/dbraw/zinc/13/69/92/185136992.db2.gz ANQQFDMYNZTMTO-WBVHZDCISA-N 2 2 268.360 2.667 10 10 CFCELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000179572683 380558817 /nfs/dbraw/zinc/55/88/17/380558817.db2.gz AVHKPOWXKHNVFQ-OAHLLOKOSA-N 2 2 285.391 2.988 10 10 CFCELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000179572683 380558822 /nfs/dbraw/zinc/55/88/22/380558822.db2.gz AVHKPOWXKHNVFQ-OAHLLOKOSA-N 2 2 285.391 2.988 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cccc(C)c1O ZINC000180614518 380683414 /nfs/dbraw/zinc/68/34/14/380683414.db2.gz RQWOYMFMWYRLBT-MRXNPFEDSA-N 2 2 285.391 2.870 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cccc(C)c1O ZINC000180614518 380683423 /nfs/dbraw/zinc/68/34/23/380683423.db2.gz RQWOYMFMWYRLBT-MRXNPFEDSA-N 2 2 285.391 2.870 10 10 CFCELP CC[C@@H](C)C[N@H+](C)[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000037172662 173006910 /nfs/dbraw/zinc/00/69/10/173006910.db2.gz FYUKRKRYNVYITL-CJNGLKHVSA-N 2 2 263.429 2.730 10 10 CFCELP CC[C@@H](C)C[N@@H+](C)[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000037172662 173006911 /nfs/dbraw/zinc/00/69/11/173006911.db2.gz FYUKRKRYNVYITL-CJNGLKHVSA-N 2 2 263.429 2.730 10 10 CFCELP CCN(CC)c1ccc([C@@H](C[NH3+])[NH+](CC)CC)cc1 ZINC000039789110 174173215 /nfs/dbraw/zinc/17/32/15/174173215.db2.gz YHCMYBALQPDTBK-MRXNPFEDSA-N 2 2 263.429 2.874 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cccc(C)c1O ZINC000180614539 380683508 /nfs/dbraw/zinc/68/35/08/380683508.db2.gz RQWOYMFMWYRLBT-INIZCTEOSA-N 2 2 285.391 2.870 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cccc(C)c1O ZINC000180614539 380683512 /nfs/dbraw/zinc/68/35/12/380683512.db2.gz RQWOYMFMWYRLBT-INIZCTEOSA-N 2 2 285.391 2.870 10 10 CFCELP Oc1ccc2ccccc2c1C[NH2+]CC[NH+]1CCCC1 ZINC000020126797 171010982 /nfs/dbraw/zinc/01/09/82/171010982.db2.gz AXKGHEYYMAPXPT-UHFFFAOYSA-N 2 2 270.376 2.731 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1ccccc1O ZINC000179583363 380560017 /nfs/dbraw/zinc/56/00/17/380560017.db2.gz IFRHSAJQABQXSA-OAHLLOKOSA-N 2 2 271.364 2.562 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1ccccc1O ZINC000179583363 380560028 /nfs/dbraw/zinc/56/00/28/380560028.db2.gz IFRHSAJQABQXSA-OAHLLOKOSA-N 2 2 271.364 2.562 10 10 CFCELP C[C@@H]1CCCC[N@@H+]1[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000022162384 171364574 /nfs/dbraw/zinc/36/45/74/171364574.db2.gz JZDUDZVKVXVECM-CJNGLKHVSA-N 2 2 261.413 2.627 10 10 CFCELP C[C@@H]1CCCC[N@H+]1[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000022162384 171364576 /nfs/dbraw/zinc/36/45/76/171364576.db2.gz JZDUDZVKVXVECM-CJNGLKHVSA-N 2 2 261.413 2.627 10 10 CFCELP C[C@@H]1C[C@H](C)C[N@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022221309 171378381 /nfs/dbraw/zinc/37/83/81/171378381.db2.gz SQVKGXOMBXNWKR-VBQJREDUSA-N 2 2 275.440 2.730 10 10 CFCELP C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022221309 171378382 /nfs/dbraw/zinc/37/83/82/171378382.db2.gz SQVKGXOMBXNWKR-VBQJREDUSA-N 2 2 275.440 2.730 10 10 CFCELP [NH3+]CCCC[C@@H]([NH3+])c1cc(Cl)cc(Cl)c1O ZINC000575438807 382771378 /nfs/dbraw/zinc/77/13/78/382771378.db2.gz NGIMWCVLBDMABM-SNVBAGLBSA-N 2 2 263.168 2.828 10 10 CFCELP C[C@H]1C[C@H](C)C[NH+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022221311 171378342 /nfs/dbraw/zinc/37/83/42/171378342.db2.gz SQVKGXOMBXNWKR-ZQIUZPCESA-N 2 2 275.440 2.730 10 10 CFCELP CC[C@H](C)C[N@H+](C)[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000037172663 173006696 /nfs/dbraw/zinc/00/66/96/173006696.db2.gz FYUKRKRYNVYITL-BBRMVZONSA-N 2 2 263.429 2.730 10 10 CFCELP CC[C@H](C)C[N@@H+](C)[C@@H](C[NH3+])c1ccc(N(C)C)cc1 ZINC000037172663 173006698 /nfs/dbraw/zinc/00/66/98/173006698.db2.gz FYUKRKRYNVYITL-BBRMVZONSA-N 2 2 263.429 2.730 10 10 CFCELP Oc1ccccc1C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000179567663 380558079 /nfs/dbraw/zinc/55/80/79/380558079.db2.gz DKZXAXHLSQIHPP-CQSZACIVSA-N 2 2 283.375 2.721 10 10 CFCELP Oc1ccccc1C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000179567663 380558083 /nfs/dbraw/zinc/55/80/83/380558083.db2.gz DKZXAXHLSQIHPP-CQSZACIVSA-N 2 2 283.375 2.721 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1ccccc1O ZINC000179583355 380561194 /nfs/dbraw/zinc/56/11/94/380561194.db2.gz IFRHSAJQABQXSA-HNNXBMFYSA-N 2 2 271.364 2.562 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1ccccc1O ZINC000179583355 380561198 /nfs/dbraw/zinc/56/11/98/380561198.db2.gz IFRHSAJQABQXSA-HNNXBMFYSA-N 2 2 271.364 2.562 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1ccc(N(C)C)cc1 ZINC000180120107 380622360 /nfs/dbraw/zinc/62/23/60/380622360.db2.gz OSSQRKNRSDSUCE-GOSISDBHSA-N 2 2 298.434 2.922 10 10 CFCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000180120107 380622366 /nfs/dbraw/zinc/62/23/66/380622366.db2.gz OSSQRKNRSDSUCE-GOSISDBHSA-N 2 2 298.434 2.922 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1ccc(N(C)C)cc1 ZINC000180120088 380622773 /nfs/dbraw/zinc/62/27/73/380622773.db2.gz OSSQRKNRSDSUCE-SFHVURJKSA-N 2 2 298.434 2.922 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000180120088 380622779 /nfs/dbraw/zinc/62/27/79/380622779.db2.gz OSSQRKNRSDSUCE-SFHVURJKSA-N 2 2 298.434 2.922 10 10 CFCELP CC[N@@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2Cc1cccc(F)c1O ZINC000272254616 521722579 /nfs/dbraw/zinc/72/25/79/521722579.db2.gz CMDFPJDCUSPKCV-KGLIPLIRSA-N 2 2 278.371 2.590 10 10 CFCELP CC[N@H+]1CC[C@H]2CC[C@@H](C1)[NH+]2Cc1cccc(F)c1O ZINC000272254616 521722580 /nfs/dbraw/zinc/72/25/80/521722580.db2.gz CMDFPJDCUSPKCV-KGLIPLIRSA-N 2 2 278.371 2.590 10 10 CFCELP CC[NH+]1CC[C@H]2CC[C@@H](C1)[N@@H+]2Cc1cccc(F)c1O ZINC000272254616 521722581 /nfs/dbraw/zinc/72/25/81/521722581.db2.gz CMDFPJDCUSPKCV-KGLIPLIRSA-N 2 2 278.371 2.590 10 10 CFCELP CC[NH+]1CC[C@H]2CC[C@@H](C1)[N@H+]2Cc1cccc(F)c1O ZINC000272254616 521722582 /nfs/dbraw/zinc/72/25/82/521722582.db2.gz CMDFPJDCUSPKCV-KGLIPLIRSA-N 2 2 278.371 2.590 10 10 CFCELP Oc1ccccc1C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000179567676 380558747 /nfs/dbraw/zinc/55/87/47/380558747.db2.gz DKZXAXHLSQIHPP-AWEZNQCLSA-N 2 2 283.375 2.721 10 10 CFCELP Oc1ccccc1C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000179567676 380558756 /nfs/dbraw/zinc/55/87/56/380558756.db2.gz DKZXAXHLSQIHPP-AWEZNQCLSA-N 2 2 283.375 2.721 10 10 CFCELP C[C@@H]1C[C@@H](C)C[NH+]([C@@H](C[NH3+])c2ccc(N(C)C)cc2)C1 ZINC000022221307 171378140 /nfs/dbraw/zinc/37/81/40/171378140.db2.gz SQVKGXOMBXNWKR-CPUCHLNUSA-N 2 2 275.440 2.730 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cc(C)ccc1O ZINC000180130942 380621634 /nfs/dbraw/zinc/62/16/34/380621634.db2.gz MADKAYRSOQJSKO-INIZCTEOSA-N 2 2 285.391 2.870 10 10 CFCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cc(C)ccc1O ZINC000180130942 380621640 /nfs/dbraw/zinc/62/16/40/380621640.db2.gz MADKAYRSOQJSKO-INIZCTEOSA-N 2 2 285.391 2.870 10 10 CFCELP CCN(CC)c1ccc([C@@H](C[NH3+])[NH+]2CCCC2)cc1 ZINC000039789117 174172954 /nfs/dbraw/zinc/17/29/54/174172954.db2.gz JJTWEXUWESYUCE-MRXNPFEDSA-N 2 2 261.413 2.628 10 10 CFCELP CC(C)(C)[NH+]1CCC([NH2+]Cc2cccc(F)c2O)CC1 ZINC000165028697 518708135 /nfs/dbraw/zinc/70/81/35/518708135.db2.gz GDOWCCPPUQJBSO-UHFFFAOYSA-N 2 2 280.387 2.884 10 10 CFCELP CCN(CC)c1ccc([C@H](C[NH3+])[NH+](CC)CC)cc1 ZINC000039789112 174173089 /nfs/dbraw/zinc/17/30/89/174173089.db2.gz YHCMYBALQPDTBK-INIZCTEOSA-N 2 2 263.429 2.874 10 10 CFCELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000179572702 380558891 /nfs/dbraw/zinc/55/88/91/380558891.db2.gz AVHKPOWXKHNVFQ-HNNXBMFYSA-N 2 2 285.391 2.988 10 10 CFCELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000179572702 380558894 /nfs/dbraw/zinc/55/88/94/380558894.db2.gz AVHKPOWXKHNVFQ-HNNXBMFYSA-N 2 2 285.391 2.988 10 10 CFCELP CCC[N@H+](CC1CCOCC1)c1ccc(C[NH3+])cc1 ZINC000052171510 521628711 /nfs/dbraw/zinc/62/87/11/521628711.db2.gz PWUSOXCGBDFZST-UHFFFAOYSA-N 2 2 262.397 2.788 10 10 CFCELP CCC[N@@H+](CC1CCOCC1)c1ccc(C[NH3+])cc1 ZINC000052171510 521628715 /nfs/dbraw/zinc/62/87/15/521628715.db2.gz PWUSOXCGBDFZST-UHFFFAOYSA-N 2 2 262.397 2.788 10 10 CFCELP CCCC[NH+]1CCC([NH2+]Cc2cccc(F)c2O)CC1 ZINC000165017318 520577550 /nfs/dbraw/zinc/57/75/50/520577550.db2.gz VMRVWKPKGMAFLO-UHFFFAOYSA-N 2 2 280.387 2.885 10 10 CFCELP