smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)C[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C[C@H]1C ZINC000177609707 278396581 /nfs/dbraw/zinc/39/65/81/278396581.db2.gz RHISUDJVEDOCJZ-CHWSQXEVSA-N 1 1 330.388 0.410 10 30 ECEEMO C[C@@H](O)C[N@H+]1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)C[C@H]1C ZINC000177609707 278396584 /nfs/dbraw/zinc/39/65/84/278396584.db2.gz RHISUDJVEDOCJZ-CHWSQXEVSA-N 1 1 330.388 0.410 10 30 ECEEMO C=CCNC(=O)[C@H](C)N1CCN(C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105845713 436581588 /nfs/dbraw/zinc/58/15/88/436581588.db2.gz UWNZEMUKVVSHCI-DLBZAZTESA-N 1 1 338.496 0.404 10 30 ECEEMO C#CCNC(=O)[C@@H](C)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000105894370 436585249 /nfs/dbraw/zinc/58/52/49/436585249.db2.gz LATLMLZQFJXXIQ-IAGOWNOFSA-N 1 1 345.443 0.182 10 30 ECEEMO C[NH+](C)C[C@@H]1CN(CCS(=O)(=O)c2cccc(C#N)c2)CCO1 ZINC000128644976 436818429 /nfs/dbraw/zinc/81/84/29/436818429.db2.gz 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340.387 0.527 10 30 ECEEMO Cc1nc(NC(=O)[C@H]2C[N@H+](C)C[C@@H](C)O2)n(-c2ccc(C#N)cc2)n1 ZINC000527546460 270008011 /nfs/dbraw/zinc/00/80/11/270008011.db2.gz JBOFJDKUHHFZBY-IAQYHMDHSA-N 1 1 340.387 0.527 10 30 ECEEMO C=CCNC(=O)NC(=O)CN1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301281 436688604 /nfs/dbraw/zinc/68/86/04/436688604.db2.gz LZLXPPZZNIFGLQ-INIZCTEOSA-N 1 1 345.447 0.847 10 30 ECEEMO CC[C@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2)CC[N@@H+]1C[C@H](C)O ZINC000247048727 436788485 /nfs/dbraw/zinc/78/84/85/436788485.db2.gz NJLZKVVPCOWPJW-BBRMVZONSA-N 1 1 344.415 0.800 10 30 ECEEMO CC[C@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2)CC[N@H+]1C[C@H](C)O ZINC000247048727 436788486 /nfs/dbraw/zinc/78/84/86/436788486.db2.gz NJLZKVVPCOWPJW-BBRMVZONSA-N 1 1 344.415 0.800 10 30 ECEEMO Cc1cc(C)n(C[C@H]2C[N@@H+](CCC(=O)N(C)CCC#N)CCO2)n1 ZINC000131526452 436853257 /nfs/dbraw/zinc/85/32/57/436853257.db2.gz FDIMHVPLBZHWPJ-MRXNPFEDSA-N 1 1 333.436 0.963 10 30 ECEEMO CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)c3c[nH]c(C#N)c3)CC2)C1 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348.378 0.551 10 30 ECEEMO N#C[C@H](c1ccccc1)N1CC[NH+](C[C@H](O)CN2CCCC2=O)CC1 ZINC000124676065 436755818 /nfs/dbraw/zinc/75/58/18/436755818.db2.gz LKBWIFSYUHEKLZ-ZWKOTPCHSA-N 1 1 342.443 0.852 10 30 ECEEMO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000177616284 437191532 /nfs/dbraw/zinc/19/15/32/437191532.db2.gz GNEHMMNCHNCDEE-CJNGLKHVSA-N 1 1 344.415 0.800 10 30 ECEEMO CC[C@H]1CN(C(=O)C(=O)Nc2ccc(C#N)cc2)CC[N@H+]1C[C@@H](C)O ZINC000177616284 437191537 /nfs/dbraw/zinc/19/15/37/437191537.db2.gz GNEHMMNCHNCDEE-CJNGLKHVSA-N 1 1 344.415 0.800 10 30 ECEEMO CCOCCNC(=O)C[NH2+][C@@H]1CC(=O)N(C)[C@H]1c1cnn(C)c1C ZINC000328633627 437242908 /nfs/dbraw/zinc/24/29/08/437242908.db2.gz SRALIMLOBWZGOG-CJNGLKHVSA-N 1 1 337.424 0.583 10 30 ECEEMO O=C(N[C@@H]1CCC[C@@H]1[N@H+]1CC[C@H](O)C1)c1cccc(C#CCO)c1 ZINC000911418596 609865458 /nfs/dbraw/zinc/86/54/58/609865458.db2.gz PWLJCPVURKBIOS-KSZLIROESA-N 1 1 328.412 0.748 10 30 ECEEMO C=CCNC(=O)NC(=O)C[N@H+]1CCCN(c2ccc(C)nn2)CC1 ZINC000105800643 436577945 /nfs/dbraw/zinc/57/79/45/436577945.db2.gz CTXMYGSINFDVBY-UHFFFAOYSA-N 1 1 332.408 0.309 10 30 ECEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CCCN(c2ccc(C)nn2)CC1 ZINC000105800643 436577948 /nfs/dbraw/zinc/57/79/48/436577948.db2.gz CTXMYGSINFDVBY-UHFFFAOYSA-N 1 1 332.408 0.309 10 30 ECEEMO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H](Cn2nc(C)nc2C)C1 ZINC000105884632 436584191 /nfs/dbraw/zinc/58/41/91/436584191.db2.gz DYBMAGYDBUGZQS-AWEZNQCLSA-N 1 1 334.424 0.619 10 30 ECEEMO C[C@@H]1C[N@@H+](CC(=O)N(CCC#N)CCC#N)C[C@@H]1N1CCOCC1 ZINC000177274873 437176803 /nfs/dbraw/zinc/17/68/03/437176803.db2.gz CUCZNUHKQIJPPR-CVEARBPZSA-N 1 1 333.436 0.295 10 30 ECEEMO CC#CC[N@@H+]1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328607156 437240386 /nfs/dbraw/zinc/24/03/86/437240386.db2.gz UWTLGBJXGIPUIS-HNNXBMFYSA-N 1 1 330.432 0.865 10 30 ECEEMO CC#CC[N@H+]1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328607156 437240390 /nfs/dbraw/zinc/24/03/90/437240390.db2.gz UWTLGBJXGIPUIS-HNNXBMFYSA-N 1 1 330.432 0.865 10 30 ECEEMO CC[C@@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000189470052 529226594 /nfs/dbraw/zinc/22/65/94/529226594.db2.gz UTPBRHOPHNUQTL-OAHLLOKOSA-N 1 1 330.388 0.412 10 30 ECEEMO CC[C@@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2)CC[N@@H+]1C[C@H](C)O ZINC000247048743 436788210 /nfs/dbraw/zinc/78/82/10/436788210.db2.gz NJLZKVVPCOWPJW-XJKSGUPXSA-N 1 1 344.415 0.800 10 30 ECEEMO CC[C@@H]1CN(C(=O)C(=O)Nc2cccc(C#N)c2)CC[N@H+]1C[C@H](C)O ZINC000247048743 436788212 /nfs/dbraw/zinc/78/82/12/436788212.db2.gz NJLZKVVPCOWPJW-XJKSGUPXSA-N 1 1 344.415 0.800 10 30 ECEEMO C=CCNC(=O)NC(=O)[C@@H](C)N1CC[N@@H+](CCOC)[C@@H](CC)C1 ZINC000247221476 436789342 /nfs/dbraw/zinc/78/93/42/436789342.db2.gz QNSNVVHVJNQEIE-KGLIPLIRSA-N 1 1 326.441 0.429 10 30 ECEEMO C[NH+]1CCN(C(=O)Cn2cc(NC(=O)C3(C#N)CCC3)cn2)CC1 ZINC000134843777 436904042 /nfs/dbraw/zinc/90/40/42/436904042.db2.gz COKNVEGVYAYTML-UHFFFAOYSA-N 1 1 330.392 0.289 10 30 ECEEMO C#CCN1CCC(C(=O)N(C)CC2CC[NH+](C[C@H](C)O)CC2)CC1 ZINC000176867201 437159587 /nfs/dbraw/zinc/15/95/87/437159587.db2.gz FICLWXBZPREVIV-INIZCTEOSA-N 1 1 335.492 0.883 10 30 ECEEMO C#CCOc1ccccc1NC(=O)C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000184944011 437417359 /nfs/dbraw/zinc/41/73/59/437417359.db2.gz LUBICZCCDYOJOX-AWEZNQCLSA-N 1 1 327.384 0.944 10 30 ECEEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C ZINC000176009720 207183050 /nfs/dbraw/zinc/18/30/50/207183050.db2.gz OMFPNRZBMOXHAF-VXGBXAGGSA-N 1 1 348.378 0.549 10 30 ECEEMO C[C@@H](O)C[N@H+]1CCN(C(=O)C(=O)Nc2ccc(F)cc2C#N)C[C@H]1C ZINC000176009720 207183051 /nfs/dbraw/zinc/18/30/51/207183051.db2.gz OMFPNRZBMOXHAF-VXGBXAGGSA-N 1 1 348.378 0.549 10 30 ECEEMO CC[C@@H](O)C[NH+]1CCN(C(=O)C(=O)Nc2cc(C#N)ccc2C)CC1 ZINC000189459692 437601562 /nfs/dbraw/zinc/60/15/62/437601562.db2.gz UQMSATZJDXYNGD-OAHLLOKOSA-N 1 1 344.415 0.720 10 30 ECEEMO C#CCNC(=O)[C@H]1O[C@H](CC[N@H+](C)CCc2ccccn2)CC[C@@H]1O ZINC000030879209 436223929 /nfs/dbraw/zinc/22/39/29/436223929.db2.gz QXOPIQJZGSIACS-BZSNNMDCSA-N 1 1 345.443 0.604 10 30 ECEEMO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCC[N@H+](CC)C2)cc1 ZINC000194646558 436669664 /nfs/dbraw/zinc/66/96/64/436669664.db2.gz GGAIXJVNPHWOIV-OAHLLOKOSA-N 1 1 349.456 0.812 10 30 ECEEMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N[C@H]1CCCn2nc(C)nc21 ZINC000133000555 590672367 /nfs/dbraw/zinc/67/23/67/590672367.db2.gz QRFWIWUUVRMYEY-AWEZNQCLSA-N 1 1 349.483 0.697 10 30 ECEEMO C#Cc1cccc(NC(=O)C(=O)N2CC[NH+](C[C@@H](O)CC)CC2)c1 ZINC000189464270 437601285 /nfs/dbraw/zinc/60/12/85/437601285.db2.gz TZRVXXWCWVUCIW-INIZCTEOSA-N 1 1 329.400 0.522 10 30 ECEEMO C#Cc1cccc(NC(=O)C(=O)N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)c1 ZINC000177605174 437192484 /nfs/dbraw/zinc/19/24/84/437192484.db2.gz NKLZQMUIGLEYOO-UONOGXRCSA-N 1 1 329.400 0.520 10 30 ECEEMO C#Cc1cccc(NC(=O)C(=O)N2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)c1 ZINC000177605174 437192488 /nfs/dbraw/zinc/19/24/88/437192488.db2.gz NKLZQMUIGLEYOO-UONOGXRCSA-N 1 1 329.400 0.520 10 30 ECEEMO Cc1ccc(C#N)cc1NC(=O)C(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 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