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(=O)NNc1cccc(-c2nn[nH]n2)c1)=C1CCCC1 ZINC000824040681 607732750 /nfs/dbraw/zinc/73/27/50/607732750.db2.gz SUGXVGBHYCSZCZ-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN CC1(C)CCC(=NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824796342 609468483 /nfs/dbraw/zinc/46/84/83/609468483.db2.gz OIEPWSHTWUPLHJ-UHFFFAOYSA-N 0 0 298.350 2.163 20 50 CEGDRN C[C@@H]1C[C@H]1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000105967575 641017047 /nfs/dbraw/zinc/01/70/47/641017047.db2.gz PCZBWHXSOLOVJG-GMSGAONNSA-N 0 0 286.253 2.122 20 50 CEGDRN CCC(=CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)CC ZINC000825029564 607341648 /nfs/dbraw/zinc/34/16/48/607341648.db2.gz WNKIXCYWOLPKMD-UHFFFAOYSA-N 0 0 286.339 2.056 20 50 CEGDRN CCC[C@@H](C)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825232793 607345327 /nfs/dbraw/zinc/34/53/27/607345327.db2.gz KLSWZWKWNGHIGH-SNVBAGLBSA-N 0 0 288.355 2.136 20 50 CEGDRN CCC(C)=C(C)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825052149 609253609 /nfs/dbraw/zinc/25/36/09/609253609.db2.gz VDPVHTWQEKOCLF-KTKRTIGZSA-N 0 0 286.339 2.056 20 50 CEGDRN CCCC(C)=CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825234141 607349083 /nfs/dbraw/zinc/34/90/83/607349083.db2.gz WEWJMWBCQSUSCS-KTKRTIGZSA-N 0 0 286.339 2.056 20 50 CEGDRN CC1(C)CC(=NNC(=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC000833554954 604943426 /nfs/dbraw/zinc/94/34/26/604943426.db2.gz CXHXKVRHBFQNBV-UHFFFAOYSA-N 0 0 261.325 2.295 20 50 CEGDRN C[C@@H]1CCC(=CC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000824897900 607337553 /nfs/dbraw/zinc/33/75/53/607337553.db2.gz CMWHKPDAJZJKCH-UBYNWHESSA-N 0 0 298.350 2.056 20 50 CEGDRN C[C@H]1CCC(=CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000824897482 607356319 /nfs/dbraw/zinc/35/63/19/607356319.db2.gz APYJUUKKZXLOKU-SPQRFVMMSA-N 0 0 298.350 2.056 20 50 CEGDRN CCC(=CC(=O)NNc1cccc(-c2nn[nH]n2)c1)CC ZINC000825028571 607715594 /nfs/dbraw/zinc/71/55/94/607715594.db2.gz JGMILJZXKKNZDV-UHFFFAOYSA-N 0 0 286.339 2.056 20 50 CEGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)C(=O)C1CCC1 ZINC000826378897 608880245 /nfs/dbraw/zinc/88/02/45/608880245.db2.gz DBDVCPWDRGCZTP-WDZFZDKYSA-N 0 0 297.293 2.282 20 50 CEGDRN CCCCCCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825266871 607350228 /nfs/dbraw/zinc/35/02/28/607350228.db2.gz HWHCMPQQUKQENE-UHFFFAOYSA-N 0 0 288.355 2.280 20 50 CEGDRN C[C@H]1CCC(=CC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000824897899 607337403 /nfs/dbraw/zinc/33/74/03/607337403.db2.gz CMWHKPDAJZJKCH-NGPGYTDTSA-N 0 0 298.350 2.056 20 50 CEGDRN CCC[C@@H](C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825233270 607720723 /nfs/dbraw/zinc/72/07/23/607720723.db2.gz OZKJNZRQVWVMBX-SNVBAGLBSA-N 0 0 288.355 2.136 20 50 CEGDRN CCC(CC)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825107111 607352592 /nfs/dbraw/zinc/35/25/92/607352592.db2.gz LTPUMTNEJOVBEH-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000105967569 641016685 /nfs/dbraw/zinc/01/66/85/641016685.db2.gz PCZBWHXSOLOVJG-XCBNKYQSSA-N 0 0 286.253 2.122 20 50 CEGDRN C=CCC(CC=C)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823888076 607718152 /nfs/dbraw/zinc/71/81/52/607718152.db2.gz FHBLTKXFCWDKKD-UHFFFAOYSA-N 0 0 298.350 2.078 20 50 CEGDRN CC=C(C=CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)CC ZINC000825028413 607352453 /nfs/dbraw/zinc/35/24/53/607352453.db2.gz HZGQBQMSGAOTCR-UCENINCXSA-N 0 0 298.350 2.222 20 50 CEGDRN CC=C(C=CC(=O)NNc1cccc(-c2nn[nH]n2)c1)CC ZINC000825028360 607731174 /nfs/dbraw/zinc/73/11/74/607731174.db2.gz HBHNXEKEPFSSCM-NGOBVPNHSA-N 0 0 298.350 2.222 20 50 CEGDRN CC=C(C=CC(=O)NNc1cccc(-c2nn[nH]n2)c1)CC ZINC000825028361 607731138 /nfs/dbraw/zinc/73/11/38/607731138.db2.gz HBHNXEKEPFSSCM-PXGQUBIOSA-N 0 0 298.350 2.222 20 50 CEGDRN C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000105967578 641017123 /nfs/dbraw/zinc/01/71/23/641017123.db2.gz PCZBWHXSOLOVJG-OIBJUYFYSA-N 0 0 286.253 2.122 20 50 CEGDRN CC(C)(C)C(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000824064492 607883251 /nfs/dbraw/zinc/88/32/51/607883251.db2.gz JEEYCKMADPBAJW-FLIBITNWSA-N 0 0 281.319 2.389 20 50 CEGDRN C[C@@H]1CCC(=CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000824897479 607356372 /nfs/dbraw/zinc/35/63/72/607356372.db2.gz APYJUUKKZXLOKU-QLWWJYNRSA-N 0 0 298.350 2.056 20 50 CEGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1ccccn1 ZINC000826378922 607915892 /nfs/dbraw/zinc/91/58/92/607915892.db2.gz DVDIZYJISNFYIV-YRNVUSSQSA-N 0 0 292.277 2.465 20 50 CEGDRN C[C@@H]1CCC(=CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000824897478 607356221 /nfs/dbraw/zinc/35/62/21/607356221.db2.gz APYJUUKKZXLOKU-OYVNLZQHSA-N 0 0 298.350 2.056 20 50 CEGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1ccccn1 ZINC000826379422 607883584 /nfs/dbraw/zinc/88/35/84/607883584.db2.gz RBDWACFMSQDFQS-XFXZXTDPSA-N 0 0 274.287 2.326 20 50 CEGDRN C[N@H+](Cc1ccccc1)CC(C)(C)C=NNC(=O)[O-] ZINC000828383153 603581285 /nfs/dbraw/zinc/58/12/85/603581285.db2.gz TUPDOLOHBLMTSG-UHFFFAOYSA-N 0 0 263.341 2.398 20 50 CEGDRN CCCC(C)=CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825233290 607726038 /nfs/dbraw/zinc/72/60/38/607726038.db2.gz PDOCFTPMHANDMK-CSKARUKUSA-N 0 0 286.339 2.056 20 50 CEGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)c1ccccn1 ZINC000826378921 607915880 /nfs/dbraw/zinc/91/58/80/607915880.db2.gz DVDIZYJISNFYIV-XFFZJAGNSA-N 0 0 292.277 2.465 20 50 CEGDRN CCC(C)(C)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825040091 607356475 /nfs/dbraw/zinc/35/64/75/607356475.db2.gz YPFPMDRQBJDCND-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN CCC(C)(C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825038707 607337655 /nfs/dbraw/zinc/33/76/55/607337655.db2.gz GMKMEPCVIIPXDP-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN O=C(CC1=CCCCC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826404268 607717419 /nfs/dbraw/zinc/71/74/19/607717419.db2.gz UQOJTUBIQYOOAH-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN CC(=NNC(=O)[O-])[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000833384072 605577930 /nfs/dbraw/zinc/57/79/30/605577930.db2.gz AYZBNNQAZOYPRQ-CYBMUJFWSA-N 0 0 261.325 2.152 20 50 CEGDRN C[C@@H]1CCC(=CC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000824897898 607337607 /nfs/dbraw/zinc/33/76/07/607337607.db2.gz CMWHKPDAJZJKCH-MXBGMFSPSA-N 0 0 298.350 2.056 20 50 CEGDRN CCCC(C)=CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825234143 607349306 /nfs/dbraw/zinc/34/93/06/607349306.db2.gz WEWJMWBCQSUSCS-MDZDMXLPSA-N 0 0 286.339 2.056 20 50 CEGDRN CCC[C@H](C)C=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825234170 607888473 /nfs/dbraw/zinc/88/84/73/607888473.db2.gz WRLSXAKLGCKZHC-JTQLQIEISA-N 0 0 286.339 2.019 20 50 CEGDRN CC(C)C(=O)C(C#N)=Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC000824177310 608876202 /nfs/dbraw/zinc/87/62/02/608876202.db2.gz HCMLCHONDDYLOD-BJMVGYQFSA-N 0 0 285.282 2.138 20 50 CEGDRN CC(C(=O)NNc1ccc(-c2nn[nH]n2)cc1)=C1CCCC1 ZINC000824040636 607353356 /nfs/dbraw/zinc/35/33/56/607353356.db2.gz RPFHOAIZAKDDOZ-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN O=C(C=C1CCCCC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826399742 607730054 /nfs/dbraw/zinc/73/00/54/607730054.db2.gz DSTVOWMOHXPECY-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN CCCCOC(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000825290957 607883305 /nfs/dbraw/zinc/88/33/05/607883305.db2.gz KNPJPTWBHHONJG-XFXZXTDPSA-N 0 0 297.318 2.117 20 50 CEGDRN CCC(C)=C(C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825049756 609253893 /nfs/dbraw/zinc/25/38/93/609253893.db2.gz DPNYFPVNRGBBCM-MDZDMXLPSA-N 0 0 286.339 2.056 20 50 CEGDRN C=CCC(CC=C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823888425 607343834 /nfs/dbraw/zinc/34/38/34/607343834.db2.gz MEFPIVJIRLOGJA-UHFFFAOYSA-N 0 0 298.350 2.078 20 50 CEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)Nc1ccccc1 ZINC000826446678 607672406 /nfs/dbraw/zinc/67/24/06/607672406.db2.gz UTTFKKVVSZAYKO-UHFFFAOYSA-N 0 0 295.306 2.015 20 50 CEGDRN O=C([O-])NN=C1CCCC[C@@H]1[NH+]1CCCCCC1 ZINC000833280662 601378494 /nfs/dbraw/zinc/37/84/94/601378494.db2.gz OVGJRIXORJGXCF-LBPRGKRZSA-N 0 0 253.346 2.429 20 50 CEGDRN CC(C)C(=O)C(C#N)=Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC000824177322 608875940 /nfs/dbraw/zinc/87/59/40/608875940.db2.gz HCMLCHONDDYLOD-YHYXMXQVSA-N 0 0 285.282 2.138 20 50 CEGDRN CCC(C)=C(C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825049754 609253888 /nfs/dbraw/zinc/25/38/88/609253888.db2.gz DPNYFPVNRGBBCM-KTKRTIGZSA-N 0 0 286.339 2.056 20 50 CEGDRN O=C([O-])NN=C1CCCC[C@H]1[NH+]1CCCCCC1 ZINC000833280659 601378563 /nfs/dbraw/zinc/37/85/63/601378563.db2.gz OVGJRIXORJGXCF-GFCCVEGCSA-N 0 0 253.346 2.429 20 50 CEGDRN CC(=NNC(=O)[O-])[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000833384074 605578414 /nfs/dbraw/zinc/57/84/14/605578414.db2.gz AYZBNNQAZOYPRQ-ZDUSSCGKSA-N 0 0 261.325 2.152 20 50 CEGDRN CCCCCC=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825265802 607888485 /nfs/dbraw/zinc/88/84/85/607888485.db2.gz BDJVQQXDYPSBTJ-UHFFFAOYSA-N 0 0 286.339 2.163 20 50 CEGDRN C[C@H]1CCC(=CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000824897480 607356422 /nfs/dbraw/zinc/35/64/22/607356422.db2.gz APYJUUKKZXLOKU-RGAIUGGKSA-N 0 0 298.350 2.056 20 50 CEGDRN CC(C)(C)CCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000824085480 607350872 /nfs/dbraw/zinc/35/08/72/607350872.db2.gz DJSFFBFWSDFEAU-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN CC(C)(C)CCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824086850 607728731 /nfs/dbraw/zinc/72/87/31/607728731.db2.gz OBKWWSVWABNVAT-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN CCC(C)=C(C)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825052150 609253937 /nfs/dbraw/zinc/25/39/37/609253937.db2.gz VDPVHTWQEKOCLF-MDZDMXLPSA-N 0 0 286.339 2.056 20 50 CEGDRN CCCCOC(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000825290954 607883242 /nfs/dbraw/zinc/88/32/42/607883242.db2.gz KNPJPTWBHHONJG-FMIVXFBMSA-N 0 0 297.318 2.117 20 50 CEGDRN CCC(CC)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825106388 607731337 /nfs/dbraw/zinc/73/13/37/607731337.db2.gz BJIRNSHFAHLXGJ-UHFFFAOYSA-N 0 0 288.355 2.136 20 50 CEGDRN CCC[C@H](C)C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825233998 607887945 /nfs/dbraw/zinc/88/79/45/607887945.db2.gz UXLQDFNKOIDCFN-JTQLQIEISA-N 0 0 286.339 2.019 20 50 CEGDRN C[C@H]1C[C@@H]1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000105967573 641016844 /nfs/dbraw/zinc/01/68/44/641016844.db2.gz PCZBWHXSOLOVJG-XVKPBYJWSA-N 0 0 286.253 2.122 20 50 CEGDRN O=C(CC1=CCCCC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826404122 607343383 /nfs/dbraw/zinc/34/33/83/607343383.db2.gz OUOIBZNAAQQBGH-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN CCC[C@@H](C)C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825233999 607887678 /nfs/dbraw/zinc/88/76/78/607887678.db2.gz UXLQDFNKOIDCFN-SNVBAGLBSA-N 0 0 286.339 2.019 20 50 CEGDRN CC(C)(C)CC=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824085576 607888364 /nfs/dbraw/zinc/88/83/64/607888364.db2.gz GZKYXJOJHAKQJD-UHFFFAOYSA-N 0 0 286.339 2.019 20 50 CEGDRN CC(C)(C)CC=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824087603 607887474 /nfs/dbraw/zinc/88/74/74/607887474.db2.gz YYSXNNJAJBCKIX-UHFFFAOYSA-N 0 0 286.339 2.019 20 50 CEGDRN CC(C)(C)C(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000824064489 607883488 /nfs/dbraw/zinc/88/34/88/607883488.db2.gz JEEYCKMADPBAJW-DHZHZOJOSA-N 0 0 281.319 2.389 20 50 CEGDRN O=C(C=C1CCCCC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826400326 607351654 /nfs/dbraw/zinc/35/16/54/607351654.db2.gz VZEGEFAODKDPDV-UHFFFAOYSA-N 0 0 298.350 2.200 20 50 CEGDRN CCC[C@H](C)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825233269 607720553 /nfs/dbraw/zinc/72/05/53/607720553.db2.gz OZKJNZRQVWVMBX-JTQLQIEISA-N 0 0 288.355 2.136 20 50 CEGDRN CCCC(C)=CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825233292 607725710 /nfs/dbraw/zinc/72/57/10/607725710.db2.gz PDOCFTPMHANDMK-NTMALXAHSA-N 0 0 286.339 2.056 20 50 CEGDRN C[C@H]1CCC(=CC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000824897897 607337643 /nfs/dbraw/zinc/33/76/43/607337643.db2.gz CMWHKPDAJZJKCH-DFYQSJSGSA-N 0 0 298.350 2.056 20 50 CEGDRN N#CC(=Cc1ccccc1-c1nn[nH]n1)c1ccccn1 ZINC000826379421 607883593 /nfs/dbraw/zinc/88/35/93/607883593.db2.gz RBDWACFMSQDFQS-FMIVXFBMSA-N 0 0 274.287 2.326 20 50 CEGDRN O=C([O-])NN=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000832744273 605490173 /nfs/dbraw/zinc/49/01/73/605490173.db2.gz IQGANEBOTSKAHD-OKILXGFUSA-N 0 0 273.336 2.437 20 50 CEGDRN CCC[C@H](C)CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825232792 607345652 /nfs/dbraw/zinc/34/56/52/607345652.db2.gz KLSWZWKWNGHIGH-JTQLQIEISA-N 0 0 288.355 2.136 20 50 CEGDRN CCCCCCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825267190 607727850 /nfs/dbraw/zinc/72/78/50/607727850.db2.gz JIUZOLUBIKDVGP-UHFFFAOYSA-N 0 0 288.355 2.280 20 50 CEGDRN N#CC(=Cc1ccc(F)c(-c2nn[nH]n2)c1)C(=O)C1CCC1 ZINC000826378896 608880165 /nfs/dbraw/zinc/88/01/65/608880165.db2.gz DBDVCPWDRGCZTP-IZZDOVSWSA-N 0 0 297.293 2.282 20 50 CEGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)o1)C(=O)C1CCCC1 ZINC000826378987 609372188 /nfs/dbraw/zinc/37/21/88/609372188.db2.gz GKJCPAPDZIRXKW-JXMROGBWSA-N 0 0 283.291 2.126 20 50 CEGDRN CCCCCC=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825265738 607887668 /nfs/dbraw/zinc/88/76/68/607887668.db2.gz AOIVNVGIYQAGBI-UHFFFAOYSA-N 0 0 286.339 2.163 20 50 CEGDRN CCC[C@@H](C)C=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825234172 607888252 /nfs/dbraw/zinc/88/82/52/607888252.db2.gz WRLSXAKLGCKZHC-SNVBAGLBSA-N 0 0 286.339 2.019 20 50 CEGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)o1)C(=O)C1CCCC1 ZINC000826378988 609372283 /nfs/dbraw/zinc/37/22/83/609372283.db2.gz GKJCPAPDZIRXKW-YFHOEESVSA-N 0 0 283.291 2.126 20 50 CEGDRN CC=C(C=CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)CC ZINC000825028412 607352661 /nfs/dbraw/zinc/35/26/61/607352661.db2.gz HZGQBQMSGAOTCR-JPHPOWELSA-N 0 0 298.350 2.222 20 50 CEGDRN