smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH2+]Cc1cn(C2CN(C(=O)CNC(=O)CC)C2)nn1 ZINC001105192042 916122104 /nfs/dbraw/zinc/12/21/04/916122104.db2.gz KGJBACWZGWTLBV-UHFFFAOYSA-N 1 2 304.354 -1.090 20 30 DAEDLO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)Cn2cncn2)C1 ZINC001198431474 916164645 /nfs/dbraw/zinc/16/46/45/916164645.db2.gz VYWDSFFOFMFJHY-QJPTWQEYSA-N 1 2 322.369 -1.870 20 30 DAEDLO C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)Cn2cncn2)C1 ZINC001198431474 916164656 /nfs/dbraw/zinc/16/46/56/916164656.db2.gz VYWDSFFOFMFJHY-QJPTWQEYSA-N 1 2 322.369 -1.870 20 30 DAEDLO C=CCN1CC[C@H]([N@@H+]2C[C@@H](NC(=O)CCOC)[C@@H](O)C2)C1=O ZINC001316597120 916216290 /nfs/dbraw/zinc/21/62/90/916216290.db2.gz DAILJZFBWAMOJK-AGIUHOORSA-N 1 2 311.382 -1.029 20 30 DAEDLO C=CCN1CC[C@H]([N@H+]2C[C@@H](NC(=O)CCOC)[C@@H](O)C2)C1=O ZINC001316597120 916216306 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916238837 /nfs/dbraw/zinc/23/88/37/916238837.db2.gz CBDICQBFKCHWQC-MLGOLLRUSA-N 1 2 320.393 -1.157 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H](NC(=O)[C@]2(C)CCNC2=O)C1 ZINC001316946677 916238851 /nfs/dbraw/zinc/23/88/51/916238851.db2.gz CBDICQBFKCHWQC-MLGOLLRUSA-N 1 2 320.393 -1.157 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H](NC(=O)Cn2ncnn2)C1 ZINC001316943560 916241066 /nfs/dbraw/zinc/24/10/66/916241066.db2.gz HCTNBGHZFWIAAV-LLVKDONJSA-N 1 2 305.342 -1.997 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H](NC(=O)Cn2ncnn2)C1 ZINC001316943560 916241087 /nfs/dbraw/zinc/24/10/87/916241087.db2.gz HCTNBGHZFWIAAV-LLVKDONJSA-N 1 2 305.342 -1.997 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CCC[C@H](NC(=O)Cn2ncnn2)C1 ZINC001316943564 916241169 /nfs/dbraw/zinc/24/11/69/916241169.db2.gz HCTNBGHZFWIAAV-NSHDSACASA-N 1 2 305.342 -1.997 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H](NC(=O)Cn2ncnn2)C1 ZINC001316943564 916241190 /nfs/dbraw/zinc/24/11/90/916241190.db2.gz HCTNBGHZFWIAAV-NSHDSACASA-N 1 2 305.342 -1.997 20 30 DAEDLO C#CCN1CC[NH+](CCNC(=O)CN2CCNC(=O)C2)CC1 ZINC001316965775 916244364 /nfs/dbraw/zinc/24/43/64/916244364.db2.gz NIQNPHITQRGHJZ-UHFFFAOYSA-N 1 2 307.398 -2.215 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)CN2CCOCC2=O)C1 ZINC001316983449 916250778 /nfs/dbraw/zinc/25/07/78/916250778.db2.gz RTHWTYUTPUOQDC-GFCCVEGCSA-N 1 2 322.365 -2.215 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)CN2CCOCC2=O)C1 ZINC001316983449 916250797 /nfs/dbraw/zinc/25/07/97/916250797.db2.gz RTHWTYUTPUOQDC-GFCCVEGCSA-N 1 2 322.365 -2.215 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2cc(C(N)=O)c[nH]2)C1 ZINC001316990234 916253401 /nfs/dbraw/zinc/25/34/01/916253401.db2.gz LCCLTFVJFICINL-LLVKDONJSA-N 1 2 317.349 -1.333 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2cc(C(N)=O)c[nH]2)C1 ZINC001316990234 916253419 /nfs/dbraw/zinc/25/34/19/916253419.db2.gz LCCLTFVJFICINL-LLVKDONJSA-N 1 2 317.349 -1.333 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@H](NC(=O)Cc2nc[nH]n2)C1 ZINC001316990208 916253524 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BDFARYUVOKNBSA-GHMZBOCLSA-N 1 2 322.369 -1.718 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2ncn(C)n2)[C@H](O)C1 ZINC001099801252 782488161 /nfs/dbraw/zinc/48/81/61/782488161.db2.gz BDFARYUVOKNBSA-GHMZBOCLSA-N 1 2 322.369 -1.718 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2ncn(C)n2)[C@@H](O)C1 ZINC001099801253 782489434 /nfs/dbraw/zinc/48/94/34/782489434.db2.gz BDFARYUVOKNBSA-MNOVXSKESA-N 1 2 322.369 -1.718 20 30 DAEDLO CC(C)(O)CC(=O)N[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099809497 782490757 /nfs/dbraw/zinc/49/07/57/782490757.db2.gz INEIYVCYDWNBPX-WDEREUQCSA-N 1 2 312.370 -1.661 20 30 DAEDLO CC(C)(O)CC(=O)N[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099809497 782490760 /nfs/dbraw/zinc/49/07/60/782490760.db2.gz INEIYVCYDWNBPX-WDEREUQCSA-N 1 2 312.370 -1.661 20 30 DAEDLO CC(C)(O)CC(=O)N[C@@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099809495 782491131 /nfs/dbraw/zinc/49/11/31/782491131.db2.gz INEIYVCYDWNBPX-MNOVXSKESA-N 1 2 312.370 -1.661 20 30 DAEDLO CC(C)(O)CC(=O)N[C@@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099809495 782491135 /nfs/dbraw/zinc/49/11/35/782491135.db2.gz INEIYVCYDWNBPX-MNOVXSKESA-N 1 2 312.370 -1.661 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ncc[nH]2)[C@@H](O)C1 ZINC001099806931 782491257 /nfs/dbraw/zinc/49/12/57/782491257.db2.gz IGLVJGLRCWGWKN-UWVGGRQHSA-N 1 2 306.326 -1.786 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2ncc[nH]2)[C@@H](O)C1 ZINC001099806931 782491262 /nfs/dbraw/zinc/49/12/62/782491262.db2.gz IGLVJGLRCWGWKN-UWVGGRQHSA-N 1 2 306.326 -1.786 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2ncc[nH]2)[C@H](O)C1 ZINC001099807266 782491496 /nfs/dbraw/zinc/49/14/96/782491496.db2.gz NNFCKXVXYRUCLB-GHMZBOCLSA-N 1 2 305.338 -1.676 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2ncc[nH]2)[C@H](O)C1 ZINC001099807266 782491499 /nfs/dbraw/zinc/49/14/99/782491499.db2.gz NNFCKXVXYRUCLB-GHMZBOCLSA-N 1 2 305.338 -1.676 20 30 DAEDLO C=CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2cn(C)nn2)[C@@H](O)C1 ZINC001099816407 782491930 /nfs/dbraw/zinc/49/19/30/782491930.db2.gz XMVYREALXGIGCQ-JQWIXIFHSA-N 1 2 322.369 -1.718 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2cn(C)nn2)[C@@H](O)C1 ZINC001099816407 782491941 /nfs/dbraw/zinc/49/19/41/782491941.db2.gz XMVYREALXGIGCQ-JQWIXIFHSA-N 1 2 322.369 -1.718 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)Cn2ncnn2)[C@H](O)C1 ZINC001099838380 782496233 /nfs/dbraw/zinc/49/62/33/782496233.db2.gz MTQBNAWBJBOEHN-NXEZZACHSA-N 1 2 322.329 -3.136 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)Cn2ncnn2)[C@H](O)C1 ZINC001099838380 782496238 /nfs/dbraw/zinc/49/62/38/782496238.db2.gz MTQBNAWBJBOEHN-NXEZZACHSA-N 1 2 322.329 -3.136 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)Cn2nccn2)[C@H](O)C1 ZINC001099844885 782496402 /nfs/dbraw/zinc/49/64/02/782496402.db2.gz NWSDDGBDIVSHQN-WDEREUQCSA-N 1 2 321.341 -2.531 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)Cn2nccn2)[C@H](O)C1 ZINC001099844885 782496408 /nfs/dbraw/zinc/49/64/08/782496408.db2.gz NWSDDGBDIVSHQN-WDEREUQCSA-N 1 2 321.341 -2.531 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2n[nH]cc2C)[C@H](O)C1 ZINC001099813901 782492731 /nfs/dbraw/zinc/49/27/31/782492731.db2.gz WLNULEBXNVEKPX-VXGBXAGGSA-N 1 2 319.365 -1.367 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2n[nH]cc2C)[C@H](O)C1 ZINC001099813901 782492737 /nfs/dbraw/zinc/49/27/37/782492737.db2.gz WLNULEBXNVEKPX-VXGBXAGGSA-N 1 2 319.365 -1.367 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)CC2(O)CCC2)[C@@H](O)C1 ZINC001099823268 782493096 /nfs/dbraw/zinc/49/30/96/782493096.db2.gz ATBVZGLHOGVTKL-NEPJUHHUSA-N 1 2 324.381 -1.517 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)CC2(O)CCC2)[C@@H](O)C1 ZINC001099823268 782493099 /nfs/dbraw/zinc/49/30/99/782493099.db2.gz ATBVZGLHOGVTKL-NEPJUHHUSA-N 1 2 324.381 -1.517 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2n[nH]cc2C)[C@H](O)C1 ZINC001099813899 782493114 /nfs/dbraw/zinc/49/31/14/782493114.db2.gz WLNULEBXNVEKPX-NWDGAFQWSA-N 1 2 319.365 -1.367 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2n[nH]cc2C)[C@H](O)C1 ZINC001099813899 782493118 /nfs/dbraw/zinc/49/31/18/782493118.db2.gz WLNULEBXNVEKPX-NWDGAFQWSA-N 1 2 319.365 -1.367 20 30 DAEDLO C#CCOCCC(=O)N[C@@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099832213 782494096 /nfs/dbraw/zinc/49/40/96/782494096.db2.gz DEAXNRZKXKDJHB-OLZOCXBDSA-N 1 2 322.365 -1.783 20 30 DAEDLO C#CCOCCC(=O)N[C@@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099832213 782494103 /nfs/dbraw/zinc/49/41/03/782494103.db2.gz DEAXNRZKXKDJHB-OLZOCXBDSA-N 1 2 322.365 -1.783 20 30 DAEDLO CNC(=O)NC(=O)C[N@@H+]1CC[C@@H](NC(=O)C#CC2CC2)[C@@H](O)C1 ZINC001099826084 782494336 /nfs/dbraw/zinc/49/43/36/782494336.db2.gz GBKCMLUKMDWFDT-NEPJUHHUSA-N 1 2 322.365 -1.593 20 30 DAEDLO CNC(=O)NC(=O)C[N@H+]1CC[C@@H](NC(=O)C#CC2CC2)[C@@H](O)C1 ZINC001099826084 782494340 /nfs/dbraw/zinc/49/43/40/782494340.db2.gz GBKCMLUKMDWFDT-NEPJUHHUSA-N 1 2 322.365 -1.593 20 30 DAEDLO NC(=O)NC(=O)C[N@@H+]1CC[C@@H](NC(=O)C#CC2CC2)[C@H](O)C1 ZINC001099826448 782494409 /nfs/dbraw/zinc/49/44/09/782494409.db2.gz LBLGDBXNBXOSAY-GHMZBOCLSA-N 1 2 308.338 -1.854 20 30 DAEDLO NC(=O)NC(=O)C[N@H+]1CC[C@@H](NC(=O)C#CC2CC2)[C@H](O)C1 ZINC001099826448 782494414 /nfs/dbraw/zinc/49/44/14/782494414.db2.gz LBLGDBXNBXOSAY-GHMZBOCLSA-N 1 2 308.338 -1.854 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)Cn2ncnn2)[C@H](O)C1 ZINC001099838382 782497443 /nfs/dbraw/zinc/49/74/43/782497443.db2.gz MTQBNAWBJBOEHN-VHSXEESVSA-N 1 2 322.329 -3.136 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)Cn2ncnn2)[C@H](O)C1 ZINC001099838382 782497451 /nfs/dbraw/zinc/49/74/51/782497451.db2.gz MTQBNAWBJBOEHN-VHSXEESVSA-N 1 2 322.329 -3.136 20 30 DAEDLO C#CCOCCC(=O)N[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099832214 782494706 /nfs/dbraw/zinc/49/47/06/782494706.db2.gz DEAXNRZKXKDJHB-QWHCGFSZSA-N 1 2 322.365 -1.783 20 30 DAEDLO C#CCOCCC(=O)N[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099832214 782494712 /nfs/dbraw/zinc/49/47/12/782494712.db2.gz DEAXNRZKXKDJHB-QWHCGFSZSA-N 1 2 322.365 -1.783 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)CCOCC#C)[C@@H](O)C1 ZINC001099832573 782494841 /nfs/dbraw/zinc/49/48/41/782494841.db2.gz JLBBUCSVSLHGJZ-KGLIPLIRSA-N 1 2 321.377 -1.673 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)CCOCC#C)[C@@H](O)C1 ZINC001099832573 782494845 /nfs/dbraw/zinc/49/48/45/782494845.db2.gz JLBBUCSVSLHGJZ-KGLIPLIRSA-N 1 2 321.377 -1.673 20 30 DAEDLO Cn1cncc1C(=O)N[C@H]1CC[N@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099905888 782511027 /nfs/dbraw/zinc/51/10/27/782511027.db2.gz FYILVSKWNLNVRB-JQWIXIFHSA-N 1 2 320.353 -1.775 20 30 DAEDLO Cn1cncc1C(=O)N[C@H]1CC[N@@H+](CC(=O)NCC#N)C[C@@H]1O ZINC001099905888 782511032 /nfs/dbraw/zinc/51/10/32/782511032.db2.gz FYILVSKWNLNVRB-JQWIXIFHSA-N 1 2 320.353 -1.775 20 30 DAEDLO Cc1n[nH]cc1C(=O)N[C@@H]1CC[N@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099937077 782514076 /nfs/dbraw/zinc/51/40/76/782514076.db2.gz HHIKQOKDSOVOHX-VXGBXAGGSA-N 1 2 320.353 -1.477 20 30 DAEDLO Cc1n[nH]cc1C(=O)N[C@@H]1CC[N@@H+](CC(=O)NCC#N)C[C@H]1O ZINC001099937077 782514084 /nfs/dbraw/zinc/51/40/84/782514084.db2.gz HHIKQOKDSOVOHX-VXGBXAGGSA-N 1 2 320.353 -1.477 20 30 DAEDLO C=CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2[nH]nnc2C)[C@H](O)C1 ZINC001099942138 782514460 /nfs/dbraw/zinc/51/44/60/782514460.db2.gz MVHSJEUOIRQWJT-WDEREUQCSA-N 1 2 322.369 -1.420 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2[nH]nnc2C)[C@H](O)C1 ZINC001099942138 782514467 /nfs/dbraw/zinc/51/44/67/782514467.db2.gz MVHSJEUOIRQWJT-WDEREUQCSA-N 1 2 322.369 -1.420 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2cc(F)c[nH]2)[C@@H](O)C1 ZINC001099922314 782512051 /nfs/dbraw/zinc/51/20/51/782512051.db2.gz UPAPVRHFJFUARZ-JQWIXIFHSA-N 1 2 323.328 -1.041 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2cc(F)c[nH]2)[C@@H](O)C1 ZINC001099922314 782512053 /nfs/dbraw/zinc/51/20/53/782512053.db2.gz UPAPVRHFJFUARZ-JQWIXIFHSA-N 1 2 323.328 -1.041 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)[C@H]2[C@@H]3COC[C@@H]32)[C@@H](O)C1 ZINC001099949963 782517522 /nfs/dbraw/zinc/51/75/22/782517522.db2.gz WXUWEZKQOHTKOJ-WHRXGGIHSA-N 1 2 323.393 -1.268 20 30 DAEDLO C=CCNC(=O)C[N@H+]1CC[C@H](NC(=O)[C@H]2[C@@H]3COC[C@@H]32)[C@@H](O)C1 ZINC001099949963 782517528 /nfs/dbraw/zinc/51/75/28/782517528.db2.gz WXUWEZKQOHTKOJ-WHRXGGIHSA-N 1 2 323.393 -1.268 20 30 DAEDLO C=CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2[nH]nnc2C)[C@@H](O)C1 ZINC001099942136 782515598 /nfs/dbraw/zinc/51/55/98/782515598.db2.gz MVHSJEUOIRQWJT-MNOVXSKESA-N 1 2 322.369 -1.420 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2[nH]nnc2C)[C@@H](O)C1 ZINC001099942136 782515601 /nfs/dbraw/zinc/51/56/01/782515601.db2.gz MVHSJEUOIRQWJT-MNOVXSKESA-N 1 2 322.369 -1.420 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](NC(=O)c2conc2C)[C@@H](O)C1 ZINC001099978195 782522660 /nfs/dbraw/zinc/52/26/60/782522660.db2.gz BJYMGSQMCCVALO-OLZOCXBDSA-N 1 2 320.349 -1.103 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2conc2C)[C@@H](O)C1 ZINC001099978195 782522665 /nfs/dbraw/zinc/52/26/65/782522665.db2.gz BJYMGSQMCCVALO-OLZOCXBDSA-N 1 2 320.349 -1.103 20 30 DAEDLO 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ZINC001099981650 782524298 /nfs/dbraw/zinc/52/42/98/782524298.db2.gz QSNBXFWLJSFMOH-QWRGUYRKSA-N 1 2 322.365 -2.447 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2n[nH]cc2F)[C@@H](O)C1 ZINC001099992018 782526245 /nfs/dbraw/zinc/52/62/45/782526245.db2.gz SPCYBPLZDOXNHQ-QWRGUYRKSA-N 1 2 323.328 -1.537 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2n[nH]cc2F)[C@@H](O)C1 ZINC001099992018 782526252 /nfs/dbraw/zinc/52/62/52/782526252.db2.gz SPCYBPLZDOXNHQ-QWRGUYRKSA-N 1 2 323.328 -1.537 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)Cc2c[nH]cn2)[C@H](O)C1 ZINC001100017533 782529076 /nfs/dbraw/zinc/52/90/76/782529076.db2.gz LAIVDLLFMGDFDG-QWHCGFSZSA-N 1 2 321.381 -1.194 20 30 DAEDLO C=CCNC(=O)C[N@H+]1CC[C@H](NC(=O)Cc2c[nH]cn2)[C@H](O)C1 ZINC001100017533 782529082 /nfs/dbraw/zinc/52/90/82/782529082.db2.gz LAIVDLLFMGDFDG-QWHCGFSZSA-N 1 2 321.381 -1.194 20 30 DAEDLO C=CCNC(=O)C[N@@H+]1CC[C@@H](NC(=O)Cc2c[nH]cn2)[C@@H](O)C1 ZINC001100017532 782530052 /nfs/dbraw/zinc/53/00/52/782530052.db2.gz 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C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2cn(C)c(=O)[nH]2)C1 ZINC001267730638 775274245 /nfs/dbraw/zinc/27/42/45/775274245.db2.gz UGPAZBVFFROASI-JTQLQIEISA-N 1 2 305.338 -1.321 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2cn(C)c(=O)[nH]2)C1 ZINC001267730638 775274248 /nfs/dbraw/zinc/27/42/48/775274248.db2.gz UGPAZBVFFROASI-JTQLQIEISA-N 1 2 305.338 -1.321 20 30 DAEDLO Cn1cc(CCC(=O)N[C@@H]2CC[N@H+](CC(=O)NCC#N)C2)nn1 ZINC001267755171 775278717 /nfs/dbraw/zinc/27/87/17/775278717.db2.gz CDGJPBIEZVALBG-LLVKDONJSA-N 1 2 319.369 -1.422 20 30 DAEDLO Cn1cc(CCC(=O)N[C@@H]2CC[N@@H+](CC(=O)NCC#N)C2)nn1 ZINC001267755171 775278726 /nfs/dbraw/zinc/27/87/26/775278726.db2.gz CDGJPBIEZVALBG-LLVKDONJSA-N 1 2 319.369 -1.422 20 30 DAEDLO CC#CC[NH2+]Cc1cn([C@H]2CCN(C(=O)CNC(N)=O)C2)nn1 ZINC001098615461 775280044 /nfs/dbraw/zinc/28/00/44/775280044.db2.gz SONBDOKHEGLYPP-LBPRGKRZSA-N 1 2 319.369 -1.167 20 30 DAEDLO CN(C(=O)[C@@H]1CCC(=O)N1)[C@@H]1CC[N@H+](CC(=O)NCC#N)C1 ZINC001267777538 775280877 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C#CCNC(=O)C[N@H+]1CCC[C@@H](NC(=O)c2cnn(C)c2N)C1 ZINC001267924947 775297709 /nfs/dbraw/zinc/29/77/09/775297709.db2.gz MFLJXSBVQQHSPS-LLVKDONJSA-N 1 2 318.381 -1.054 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H](NC(=O)c2cnn(C)c2N)C1 ZINC001267924947 775297714 /nfs/dbraw/zinc/29/77/14/775297714.db2.gz MFLJXSBVQQHSPS-LLVKDONJSA-N 1 2 318.381 -1.054 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H](NC(=O)C[C@H](C)NC(N)=O)C1 ZINC001267930820 775297885 /nfs/dbraw/zinc/29/78/85/775297885.db2.gz BFQWLZYKHBGWJQ-NWDGAFQWSA-N 1 2 323.397 -1.237 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H](NC(=O)C[C@H](C)NC(N)=O)C1 ZINC001267930820 775297892 /nfs/dbraw/zinc/29/78/92/775297892.db2.gz BFQWLZYKHBGWJQ-NWDGAFQWSA-N 1 2 323.397 -1.237 20 30 DAEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)C[C@@H]3CCNC3=O)C2)nn1 ZINC001105256710 775298290 /nfs/dbraw/zinc/29/82/90/775298290.db2.gz OLHIHBFYCIKHEV-NSHDSACASA-N 1 2 316.365 -1.090 20 30 DAEDLO C#CC[NH2+]Cc1cn(C2CN(C(=O)[C@@H]3CC[C@H]3C(N)=O)C2)nn1 ZINC001105301360 775301353 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C=CCOC[C@@H](NS(=O)(=O)N1CC[NH+](C)CC1)C(=O)OC ZINC001211664828 775325484 /nfs/dbraw/zinc/32/54/84/775325484.db2.gz YJPWWUQMFVSJFE-LLVKDONJSA-N 1 2 321.399 -1.188 20 30 DAEDLO C[C@@H](C#N)C(=O)N1CC[C@H](n2cc(C[NH2+]CC(N)=O)nn2)C1 ZINC001098634957 775344900 /nfs/dbraw/zinc/34/49/00/775344900.db2.gz YTWQMILDGCURNV-ONGXEEELSA-N 1 2 305.342 -1.214 20 30 DAEDLO N#CCNC(=O)C[N@H+]1CCC[C@H](NC(=O)Cn2ncnn2)C1 ZINC001268194461 775349509 /nfs/dbraw/zinc/34/95/09/775349509.db2.gz KASDLXLSBAENQT-JTQLQIEISA-N 1 2 306.330 -2.107 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H](NC(=O)Cn2ncnn2)C1 ZINC001268194461 775349519 /nfs/dbraw/zinc/34/95/19/775349519.db2.gz KASDLXLSBAENQT-JTQLQIEISA-N 1 2 306.330 -2.107 20 30 DAEDLO CO[C@H](C)C(=O)NC[C@H]1C[N@H+](CC(=O)NCC#N)CCCO1 ZINC001149292728 775349891 /nfs/dbraw/zinc/34/98/91/775349891.db2.gz MIWFVZCKAJFANT-NEPJUHHUSA-N 1 2 312.370 -1.132 20 30 DAEDLO CO[C@H](C)C(=O)NC[C@H]1C[N@@H+](CC(=O)NCC#N)CCCO1 ZINC001149292728 775349905 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N#CCNC(=O)C[NH2+]C[C@H](O)CNC(=O)[C@H](F)C(F)(F)F ZINC001268307666 775362267 /nfs/dbraw/zinc/36/22/67/775362267.db2.gz JKTWTRLHKTVGJP-XPUUQOCRSA-N 1 2 314.239 -1.407 20 30 DAEDLO N#CCNC(=O)C[NH2+]C[C@H](O)CNC(=O)C(F)C(F)(F)F ZINC001268307662 775362317 /nfs/dbraw/zinc/36/23/17/775362317.db2.gz JKTWTRLHKTVGJP-POYBYMJQSA-N 1 2 314.239 -1.407 20 30 DAEDLO N#CCNC(=O)C[NH2+]C[C@H](O)CNC(=O)[C@@H](F)C(F)(F)F ZINC001268307662 775362325 /nfs/dbraw/zinc/36/23/25/775362325.db2.gz JKTWTRLHKTVGJP-POYBYMJQSA-N 1 2 314.239 -1.407 20 30 DAEDLO N#CCNC(=O)C[NH2+]C[C@@H](O)CNC(=O)C(F)C(F)(F)F ZINC001268307665 775362570 /nfs/dbraw/zinc/36/25/70/775362570.db2.gz JKTWTRLHKTVGJP-SVRRBLITSA-N 1 2 314.239 -1.407 20 30 DAEDLO N#CCNC(=O)C[NH2+]C[C@@H](O)CNC(=O)[C@H](F)C(F)(F)F ZINC001268307665 775362576 /nfs/dbraw/zinc/36/25/76/775362576.db2.gz JKTWTRLHKTVGJP-SVRRBLITSA-N 1 2 314.239 -1.407 20 30 DAEDLO N#CCNC(=O)CN1CC(NC(=O)[C@@H]2C[C@H]2c2c[nH]c[nH+]2)C1 ZINC001268329287 775373955 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C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2cnns2)[C@H](O)C1 ZINC001099695299 782469255 /nfs/dbraw/zinc/46/92/55/782469255.db2.gz FREJBMREYMGMQF-VHSXEESVSA-N 1 2 323.378 -1.548 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2cnns2)[C@H](O)C1 ZINC001099695299 782469258 /nfs/dbraw/zinc/46/92/58/782469258.db2.gz FREJBMREYMGMQF-VHSXEESVSA-N 1 2 323.378 -1.548 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2ncoc2C)[C@H](O)C1 ZINC001099712124 782471159 /nfs/dbraw/zinc/47/11/59/782471159.db2.gz KUMOTGYEKKYZJM-NWDGAFQWSA-N 1 2 320.349 -1.103 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ncoc2C)[C@H](O)C1 ZINC001099712124 782471164 /nfs/dbraw/zinc/47/11/64/782471164.db2.gz KUMOTGYEKKYZJM-NWDGAFQWSA-N 1 2 320.349 -1.103 20 30 DAEDLO C#CCNC(=O)C[N@H+]1CC[C@H](NC(=O)c2ncoc2C)[C@@H](O)C1 ZINC001099712125 782471185 /nfs/dbraw/zinc/47/11/85/782471185.db2.gz KUMOTGYEKKYZJM-RYUDHWBXSA-N 1 2 320.349 -1.103 20 30 DAEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ncoc2C)[C@@H](O)C1 ZINC001099712125 782471191 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C[N@H+](CC(=O)NCC#N)[C@H]1CCN(C(=O)CCc2nc[nH]n2)C1 ZINC001189573159 781847395 /nfs/dbraw/zinc/84/73/95/781847395.db2.gz CLTAZTBMXLHYSF-NSHDSACASA-N 1 2 319.369 -1.090 20 30 DAEDLO C[N@@H+](CC(=O)NCC#N)[C@H]1CCN(C(=O)CCc2nc[nH]n2)C1 ZINC001189573159 781847404 /nfs/dbraw/zinc/84/74/04/781847404.db2.gz CLTAZTBMXLHYSF-NSHDSACASA-N 1 2 319.369 -1.090 20 30 DAEDLO C#CCNC(=O)CC(=O)N1CC[C@@H]([N@@H+](C)Cc2cnnn2C)C1 ZINC001189761334 781850541 /nfs/dbraw/zinc/85/05/41/781850541.db2.gz YLBAMQKHVAHQAZ-GFCCVEGCSA-N 1 2 318.381 -1.013 20 30 DAEDLO C#CCNC(=O)CC(=O)N1CC[C@@H]([N@H+](C)Cc2cnnn2C)C1 ZINC001189761334 781850544 /nfs/dbraw/zinc/85/05/44/781850544.db2.gz YLBAMQKHVAHQAZ-GFCCVEGCSA-N 1 2 318.381 -1.013 20 30 DAEDLO N#CCNC(=O)C[N@@H+]1C[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)[C@@H]2C1 ZINC001189857096 781856819 /nfs/dbraw/zinc/85/68/19/781856819.db2.gz KKTAJDWNGHHVKI-SDDRHHMPSA-N 1 2 319.365 -1.563 20 30 DAEDLO N#CCNC(=O)C[N@H+]1C[C@@H]2CCN(C(=O)[C@@H]3CCC(=O)N3)[C@@H]2C1 ZINC001189857096 781856831 /nfs/dbraw/zinc/85/68/31/781856831.db2.gz KKTAJDWNGHHVKI-SDDRHHMPSA-N 1 2 319.365 -1.563 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2CCOCC2)C1 ZINC001190627163 781873190 /nfs/dbraw/zinc/87/31/90/781873190.db2.gz QEOBMZZRMBVSPZ-MRVWCRGKSA-N 1 2 323.393 -1.288 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)C2CCOCC2)C1 ZINC001190627163 781873197 /nfs/dbraw/zinc/87/31/97/781873197.db2.gz QEOBMZZRMBVSPZ-MRVWCRGKSA-N 1 2 323.393 -1.288 20 30 DAEDLO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CNC(C)=O)C1 ZINC001190725572 781878189 /nfs/dbraw/zinc/87/81/89/781878189.db2.gz WLYBJIGBDGTCDP-MVWJERBFSA-N 1 2 310.354 -2.578 20 30 DAEDLO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CNC(C)=O)C1 ZINC001190725572 781878198 /nfs/dbraw/zinc/87/81/98/781878198.db2.gz WLYBJIGBDGTCDP-MVWJERBFSA-N 1 2 310.354 -2.578 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CN(C)C(C)=O)C1 ZINC001191227607 781904438 /nfs/dbraw/zinc/90/44/38/781904438.db2.gz BFMHTHGALNEPBL-RAIGVLPGSA-N 1 2 324.381 -2.236 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CN(C)C(C)=O)C1 ZINC001191227607 781904445 /nfs/dbraw/zinc/90/44/45/781904445.db2.gz BFMHTHGALNEPBL-RAIGVLPGSA-N 1 2 324.381 -2.236 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@H](NC(=O)CCCOC)C1 ZINC001191376964 781910542 /nfs/dbraw/zinc/91/05/42/781910542.db2.gz GXAPYMJRPDUNTB-JHJVBQTASA-N 1 2 311.382 -1.288 20 30 DAEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](NC(=O)CCCOC)C1 ZINC001191376964 781910547 /nfs/dbraw/zinc/91/05/47/781910547.db2.gz GXAPYMJRPDUNTB-JHJVBQTASA-N 1 2 311.382 -1.288 20 30 DAEDLO CCCC(=O)NCC(=O)N[C@@H]1C[N@H+](CC#CCOC)C[C@H]1O ZINC001191466566 781913119 /nfs/dbraw/zinc/91/31/19/781913119.db2.gz NVFKQNZPIXYOOP-CHWSQXEVSA-N 1 2 311.382 -1.286 20 30 DAEDLO CCCC(=O)NCC(=O)N[C@@H]1C[N@@H+](CC#CCOC)C[C@H]1O ZINC001191466566 781913126 /nfs/dbraw/zinc/91/31/26/781913126.db2.gz NVFKQNZPIXYOOP-CHWSQXEVSA-N 1 2 311.382 -1.286 20 30 DAEDLO