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]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(C#N)s1 ZINC000179387778 337167603 /nfs/dbraw/zinc/16/76/03/337167603.db2.gz IEGHVPGPJZEEGZ-KUHUBIRLSA-N 1 1 319.433 4.455 10 30 DIEEMO C[C@@H]([NH2+][C@@H](c1ccccc1)c1ccncc1)c1ccc(C#N)s1 ZINC000134821672 1036021472 /nfs/dbraw/zinc/02/14/72/1036021472.db2.gz UXAJXILHBZBVLG-KUHUBIRLSA-N 1 1 319.433 4.455 10 30 DIEEMO COc1ccc([C@H]2C[C@H](C)[N@@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564494 1047547632 /nfs/dbraw/zinc/54/76/32/1047547632.db2.gz BRPHYJWOONWKRS-RDJZCZTQSA-N 1 1 300.446 4.203 10 30 DIEEMO C[C@@H](C#N)Oc1ccc(C[N@@H+]2CC=C(c3cccs3)CC2)cc1 ZINC000093533747 1047548342 /nfs/dbraw/zinc/54/83/42/1047548342.db2.gz MRMBAGBBXALQTK-HNNXBMFYSA-N 1 1 324.449 4.328 10 30 DIEEMO CC1(C)CO[C@@H](c2ccccc2Cl)C[N@@H+]1CCCCC#N ZINC000111308640 332303895 /nfs/dbraw/zinc/30/38/95/332303895.db2.gz AKVWHYWAHKUSRJ-MRXNPFEDSA-N 1 1 306.837 4.186 10 30 DIEEMO CC1(C)CO[C@@H](c2ccccc2Cl)C[N@H+]1CCCCC#N ZINC000111308640 332303896 /nfs/dbraw/zinc/30/38/96/332303896.db2.gz AKVWHYWAHKUSRJ-MRXNPFEDSA-N 1 1 306.837 4.186 10 30 DIEEMO CC(C)(C#N)CCC[N@H+]1C[C@H](c2ccccc2)OCC1(C)C ZINC000174843872 333091608 /nfs/dbraw/zinc/09/16/08/333091608.db2.gz ZMSWUPSZSOZIDT-QGZVFWFLSA-N 1 1 300.446 4.168 10 30 DIEEMO COc1ccc([C@H]2C[C@@H](C)[N@@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869510 337145128 /nfs/dbraw/zinc/14/51/28/337145128.db2.gz UDWQYZZEPLWSNX-WBVHZDCISA-N 1 1 300.446 4.203 10 30 DIEEMO C=CCC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000036104310 518718265 /nfs/dbraw/zinc/71/82/65/518718265.db2.gz MNQHFBXTFZRKBB-HXUWFJFHSA-N 1 1 313.416 4.155 10 30 DIEEMO CCc1csc([C@H]2CCC[N@@H+](Cc3ccc(C#N)s3)C2)n1 ZINC000127904897 522115838 /nfs/dbraw/zinc/11/58/38/522115838.db2.gz VNAHMEDJTBBETP-LBPRGKRZSA-N 1 1 317.483 4.018 10 30 DIEEMO N#C[C@H]1CCC[C@H]1[NH2+]Cc1cccc(OCc2ccccc2)c1 ZINC000390788051 333393513 /nfs/dbraw/zinc/39/35/13/333393513.db2.gz UQDGQTSNLBCUPO-UYAOXDASSA-N 1 1 306.409 4.047 10 30 DIEEMO OCCSCC/[NH+]=C/c1cc2ccccc2c2ccccc12 ZINC000584603157 337371136 /nfs/dbraw/zinc/37/11/36/337371136.db2.gz PVIAERKIXSXCBV-XSFVSMFZSA-N 1 1 309.434 4.137 10 30 DIEEMO Cc1c2ccccc2c(/C=[NH+]/CCSCCO)c2ccccc12 ZINC000584602937 337371201 /nfs/dbraw/zinc/37/12/01/337371201.db2.gz FAMMEXUJUUIQMJ-KGENOOAVSA-N 1 1 323.461 4.446 10 30 DIEEMO C[C@H]([NH2+][C@@H](c1ccccc1)c1ccncc1)c1ccc(C#N)s1 ZINC000134821657 337449820 /nfs/dbraw/zinc/44/98/20/337449820.db2.gz UXAJXILHBZBVLG-LIRRHRJNSA-N 1 1 319.433 4.455 10 30 DIEEMO C[C@@H]([NH2+][C@H](c1ccccc1)c1ccncc1)c1ccc(C#N)s1 ZINC000134821719 1036022241 /nfs/dbraw/zinc/02/22/41/1036022241.db2.gz UXAJXILHBZBVLG-AUUYWEPGSA-N 1 1 319.433 4.455 10 30 DIEEMO C[N@H+](Cc1cc(Br)cs1)[C@@H]1CCCC[C@@H]1C#N ZINC000042399180 183264662 /nfs/dbraw/zinc/26/46/62/183264662.db2.gz NFZHNFQRPJIPKW-ZWNOBZJWSA-N 1 1 313.264 4.025 10 30 DIEEMO C[N@@H+](Cc1cc(Br)cs1)[C@@H]1CCCC[C@@H]1C#N ZINC000042399180 183264665 /nfs/dbraw/zinc/26/46/65/183264665.db2.gz NFZHNFQRPJIPKW-ZWNOBZJWSA-N 1 1 313.264 4.025 10 30 DIEEMO OCCSCC/[NH+]=C/c1c2ccccc2cc2ccccc21 ZINC000584602989 337371125 /nfs/dbraw/zinc/37/11/25/337371125.db2.gz IJPZKCNQICRIKQ-XSFVSMFZSA-N 1 1 309.434 4.137 10 30 DIEEMO Cc1csc([C@@H]2CCC[N@H+]([C@H](C)c3cccc(C#N)c3)C2)n1 ZINC000249262647 341395588 /nfs/dbraw/zinc/39/55/88/341395588.db2.gz IAGFYEGNPMWEIM-RHSMWYFYSA-N 1 1 311.454 4.264 10 30 DIEEMO CC(C)CCOc1ccc([C@@H](C)[NH2+]C[C@@H](C#N)CCC#N)cc1 ZINC000112540244 332314318 /nfs/dbraw/zinc/31/43/18/332314318.db2.gz JMQMRHAWUBZEQU-IAGOWNOFSA-N 1 1 313.445 4.206 10 30 DIEEMO CC(C)c1csc([C@@H]2CCC[N@@H+](CCCSCC#N)C2)n1 ZINC000173899712 333079598 /nfs/dbraw/zinc/07/95/98/333079598.db2.gz BCMIZBCCSWYTDX-CQSZACIVSA-N 1 1 323.531 4.093 10 30 DIEEMO COc1ccc([C@H]2C[C@H](C)[N@@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869521 337145111 /nfs/dbraw/zinc/14/51/11/337145111.db2.gz UDWQYZZEPLWSNX-RDJZCZTQSA-N 1 1 300.446 4.203 10 30 DIEEMO C[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(C#N)s1 ZINC000179387798 337167576 /nfs/dbraw/zinc/16/75/76/337167576.db2.gz IEGHVPGPJZEEGZ-AUUYWEPGSA-N 1 1 319.433 4.455 10 30 DIEEMO C[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccc(C#N)s1 ZINC000179387787 337167599 /nfs/dbraw/zinc/16/75/99/337167599.db2.gz IEGHVPGPJZEEGZ-IFXJQAMLSA-N 1 1 319.433 4.455 10 30 DIEEMO C=C(C)C[N@@H+](CC)Cc1nc(-c2cc(F)ccc2F)oc1C ZINC000015078016 518599623 /nfs/dbraw/zinc/59/96/23/518599623.db2.gz NNGCMESOBZJOMX-UHFFFAOYSA-N 1 1 306.356 4.326 10 30 DIEEMO C=C(C)C[N@H+](CC)Cc1nc(-c2cc(F)ccc2F)oc1C ZINC000015078016 518599629 /nfs/dbraw/zinc/59/96/29/518599629.db2.gz NNGCMESOBZJOMX-UHFFFAOYSA-N 1 1 306.356 4.326 10 30 DIEEMO N#Cc1ccc(C[NH2+][C@H]2CC3(CCCC3)Oc3ccccc32)o1 ZINC000131317199 526626497 /nfs/dbraw/zinc/62/64/97/526626497.db2.gz BQDFIKGOPUTTLO-KRWDZBQOSA-N 1 1 308.381 4.077 10 30 DIEEMO CC(C)CCOc1ccc([C@@H](C)[NH2+]C[C@H](C#N)CCC#N)cc1 ZINC000112540240 332314301 /nfs/dbraw/zinc/31/43/01/332314301.db2.gz JMQMRHAWUBZEQU-SJORKVTESA-N 1 1 313.445 4.206 10 30 DIEEMO CC(C)(CCC#N)C[N@H+]1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246839132 1046817717 /nfs/dbraw/zinc/81/77/17/1046817717.db2.gz RVUVOXOICUMHSP-ZWKOTPCHSA-N 1 1 318.436 4.044 10 30 DIEEMO CC(C)(CCC#N)C[N@H+]1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246839100 1046818681 /nfs/dbraw/zinc/81/86/81/1046818681.db2.gz RVUVOXOICUMHSP-QZTJIDSGSA-N 1 1 318.436 4.044 10 30 DIEEMO C[C@H](C#N)Oc1ccc(C[N@@H+]2CC=C(c3cccs3)CC2)cc1 ZINC000093533748 1047548268 /nfs/dbraw/zinc/54/82/68/1047548268.db2.gz MRMBAGBBXALQTK-OAHLLOKOSA-N 1 1 324.449 4.328 10 30 DIEEMO [NH2+]=C1NC(=Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc21 ZINC000040802444 183135970 /nfs/dbraw/zinc/13/59/70/183135970.db2.gz VGGHYUJPEOVCFR-UHFFFAOYSA-N 1 1 323.705 4.156 10 30 DIEEMO CC1(C)CO[C@H](c2ccccc2Cl)C[N@@H+]1CCCCC#N ZINC000111308638 332303901 /nfs/dbraw/zinc/30/39/01/332303901.db2.gz AKVWHYWAHKUSRJ-INIZCTEOSA-N 1 1 306.837 4.186 10 30 DIEEMO CC1(C)CO[C@H](c2ccccc2Cl)C[N@H+]1CCCCC#N ZINC000111308638 332303902 /nfs/dbraw/zinc/30/39/02/332303902.db2.gz AKVWHYWAHKUSRJ-INIZCTEOSA-N 1 1 306.837 4.186 10 30 DIEEMO CC(C)CCOc1ccc([C@H](C)[NH2+]C[C@H](C#N)CCC#N)cc1 ZINC000112540242 332314345 /nfs/dbraw/zinc/31/43/45/332314345.db2.gz JMQMRHAWUBZEQU-IRXDYDNUSA-N 1 1 313.445 4.206 10 30 DIEEMO CC(C)CCOc1ccc([C@H](C)[NH2+]C[C@@H](C#N)CCC#N)cc1 ZINC000112540245 332314468 /nfs/dbraw/zinc/31/44/68/332314468.db2.gz JMQMRHAWUBZEQU-DLBZAZTESA-N 1 1 313.445 4.206 10 30 DIEEMO CC(C)c1csc([C@H]2CCC[N@@H+](CCCSCC#N)C2)n1 ZINC000173899725 333079579 /nfs/dbraw/zinc/07/95/79/333079579.db2.gz BCMIZBCCSWYTDX-AWEZNQCLSA-N 1 1 323.531 4.093 10 30 DIEEMO COc1ccc([C@@H]2C[C@@H](C)[N@@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869532 337145141 /nfs/dbraw/zinc/14/51/41/337145141.db2.gz UDWQYZZEPLWSNX-NVXWUHKLSA-N 1 1 300.446 4.203 10 30 DIEEMO CC(C)(C#N)CCC[N@H+]1C[C@@H](c2ccccc2)OCC1(C)C ZINC000174843861 333091573 /nfs/dbraw/zinc/09/15/73/333091573.db2.gz ZMSWUPSZSOZIDT-KRWDZBQOSA-N 1 1 300.446 4.168 10 30 DIEEMO COc1ccc([C@@H]2C[C@H](C)[N@@H+](CCCC(C)(C)C#N)C2)cc1 ZINC000174869541 337145041 /nfs/dbraw/zinc/14/50/41/337145041.db2.gz UDWQYZZEPLWSNX-DOTOQJQBSA-N 1 1 300.446 4.203 10 30 DIEEMO N#Cc1cc(Cl)ccc1C[N@@H+]1CCC[C@H](c2nccs2)C1 ZINC000186909788 337260393 /nfs/dbraw/zinc/26/03/93/337260393.db2.gz CNGWNQHKEWOPAQ-ZDUSSCGKSA-N 1 1 317.845 4.048 10 30 DIEEMO N#Cc1cc(Cl)ccc1C[N@H+]1CCC[C@H](c2nccs2)C1 ZINC000186909788 337260394 /nfs/dbraw/zinc/26/03/94/337260394.db2.gz CNGWNQHKEWOPAQ-ZDUSSCGKSA-N 1 1 317.845 4.048 10 30 DIEEMO CCCCCCCCCC[N@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000584605304 337371425 /nfs/dbraw/zinc/37/14/25/337371425.db2.gz JNIYGTYOJQWQNB-LJQANCHMSA-N 1 1 322.537 4.462 10 30 DIEEMO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000302976637 340291622 /nfs/dbraw/zinc/29/16/22/340291622.db2.gz SKHLVKFMTYRXKF-AZUAARDMSA-N 1 1 306.409 4.047 10 30 DIEEMO N#Cc1ccc(C[NH2+][C@@H]2CC3(CCCC3)Oc3ccccc32)o1 ZINC000131316975 526624310 /nfs/dbraw/zinc/62/43/10/526624310.db2.gz BQDFIKGOPUTTLO-QGZVFWFLSA-N 1 1 308.381 4.077 10 30 DIEEMO C[N@@H+](CC#CCCC1SCCCS1)Cc1ccccc1 ZINC000013821693 181902080 /nfs/dbraw/zinc/90/20/80/181902080.db2.gz HFCUREWURDHJFQ-UHFFFAOYSA-N 1 1 305.512 4.098 10 30 DIEEMO C[C@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccc(C#N)s1 ZINC000179387769 337167626 /nfs/dbraw/zinc/16/76/26/337167626.db2.gz IEGHVPGPJZEEGZ-LIRRHRJNSA-N 1 1 319.433 4.455 10 30 DIEEMO C=CC[N@H+](Cc1ccc(C)s1)Cc1ccnc(C(C)C)n1 ZINC000055270523 518779247 /nfs/dbraw/zinc/77/92/47/518779247.db2.gz QMWPHTIGCCLBNS-UHFFFAOYSA-N 1 1 301.459 4.158 10 30 DIEEMO C=CC[N@@H+](Cc1ccc(C)s1)Cc1ccnc(C(C)C)n1 ZINC000055270523 518779256 /nfs/dbraw/zinc/77/92/56/518779256.db2.gz QMWPHTIGCCLBNS-UHFFFAOYSA-N 1 1 301.459 4.158 10 30 DIEEMO C[C@H]([NH2+][C@H](c1ccccc1)c1ccncc1)c1ccc(C#N)s1 ZINC000134821697 1036021740 /nfs/dbraw/zinc/02/17/40/1036021740.db2.gz UXAJXILHBZBVLG-IFXJQAMLSA-N 1 1 319.433 4.455 10 30 DIEEMO CC(C)(C#N)CCC[N@H+]1CCC[C@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246281844 1046762002 /nfs/dbraw/zinc/76/20/02/1046762002.db2.gz AYYAHTBEGYYAPQ-ZWKOTPCHSA-N 1 1 318.436 4.044 10 30 DIEEMO Cc1csc([C@@H]2CCC[N@H+]([C@@H](C)c3cccc(C#N)c3)C2)n1 ZINC000187669448 334268790 /nfs/dbraw/zinc/26/87/90/334268790.db2.gz IAGFYEGNPMWEIM-WMLDXEAASA-N 1 1 311.454 4.264 10 30 DIEEMO N#Cc1cccc(-c2c[nH]c3[nH+]ccc(N4CCC(F)CC4)c23)c1 ZINC000584598926 337370588 /nfs/dbraw/zinc/37/05/88/337370588.db2.gz ZINVITLUFBNLFL-UHFFFAOYSA-N 1 1 320.371 4.040 10 30 DIEEMO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000302976640 340291615 /nfs/dbraw/zinc/29/16/15/340291615.db2.gz SKHLVKFMTYRXKF-QUCCMNQESA-N 1 1 306.409 4.047 10 30 DIEEMO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000302976642 340291637 /nfs/dbraw/zinc/29/16/37/340291637.db2.gz SKHLVKFMTYRXKF-UYAOXDASSA-N 1 1 306.409 4.047 10 30 DIEEMO Cc1csc([C@H]2CCC[N@H+]([C@H](C)c3cccc(C#N)c3)C2)n1 ZINC000249262645 341395544 /nfs/dbraw/zinc/39/55/44/341395544.db2.gz IAGFYEGNPMWEIM-PBHICJAKSA-N 1 1 311.454 4.264 10 30 DIEEMO C=CCC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1cccc(F)c1 ZINC000036104309 518726775 /nfs/dbraw/zinc/72/67/75/518726775.db2.gz MNQHFBXTFZRKBB-FQEVSTJZSA-N 1 1 313.416 4.155 10 30 DIEEMO CC(C)(C#N)CCC[N@H+]1CCC[C@@H]1C[C@@H](O)c1ccc(F)cc1 ZINC000246281813 1046762216 /nfs/dbraw/zinc/76/22/16/1046762216.db2.gz AYYAHTBEGYYAPQ-QZTJIDSGSA-N 1 1 318.436 4.044 10 30 DIEEMO COc1ccc([C@@H]2C[C@@H](C)[N@@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564495 1047547722 /nfs/dbraw/zinc/54/77/22/1047547722.db2.gz BRPHYJWOONWKRS-NVXWUHKLSA-N 1 1 300.446 4.203 10 30 DIEEMO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(OCc2ccccc2)cc1 ZINC000302976639 340291663 /nfs/dbraw/zinc/29/16/63/340291663.db2.gz SKHLVKFMTYRXKF-ICSRJNTNSA-N 1 1 306.409 4.047 10 30 DIEEMO CC(=CC(=O)Nc1ccccc1Cl)[NH2+]Nc1ccccc1 ZINC000005282619 181225953 /nfs/dbraw/zinc/22/59/53/181225953.db2.gz LCBCMBZCYNQPFF-XDHOZWIPSA-N 1 1 301.777 4.157 10 30 DIEEMO N=C1NC(=[NH+]c2ccc(Oc3ccccc3)cc2)c2ccccc21 ZINC000040802719 183136350 /nfs/dbraw/zinc/13/63/50/183136350.db2.gz BLOQBLVYLZKBAN-UHFFFAOYSA-N 1 1 313.360 4.276 10 30 DIEEMO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1cccc(OCc2ccccc2)c1 ZINC000390788045 333393417 /nfs/dbraw/zinc/39/34/17/333393417.db2.gz UQDGQTSNLBCUPO-QUCCMNQESA-N 1 1 306.409 4.047 10 30 DIEEMO Cc1cc(Nc2ccc3c(c2)[nH+]c(C2CC2)n3C)c(C#N)c(C)n1 ZINC000301891213 336336523 /nfs/dbraw/zinc/33/65/23/336336523.db2.gz UOESCDHVJRKFDD-UHFFFAOYSA-N 1 1 317.396 4.078 10 30 DIEEMO CCc1csc([C@H]2CCC[N@@H+](CCCC(C)(C)C#N)C2)n1 ZINC000174838626 337144971 /nfs/dbraw/zinc/14/49/71/337144971.db2.gz CZPTYQKKPBFSPT-AWEZNQCLSA-N 1 1 305.491 4.215 10 30 DIEEMO N#Cc1cc(Cl)ccc1C[N@@H+]1CCC[C@@H](c2nccs2)C1 ZINC000186909811 337260359 /nfs/dbraw/zinc/26/03/59/337260359.db2.gz CNGWNQHKEWOPAQ-CYBMUJFWSA-N 1 1 317.845 4.048 10 30 DIEEMO N#Cc1cc(Cl)ccc1C[N@H+]1CCC[C@@H](c2nccs2)C1 ZINC000186909811 337260360 /nfs/dbraw/zinc/26/03/60/337260360.db2.gz CNGWNQHKEWOPAQ-CYBMUJFWSA-N 1 1 317.845 4.048 10 30 DIEEMO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccc(F)c(-c2cccs2)c1 ZINC000061892715 340746864 /nfs/dbraw/zinc/74/68/64/340746864.db2.gz PVOMNKMQHISCRX-CJNGLKHVSA-N 1 1 300.402 4.336 10 30 DIEEMO C=CCC[C@@H](O)C[N@@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036099526 518719189 /nfs/dbraw/zinc/71/91/89/518719189.db2.gz YYGMQYSVMWUUSQ-GOSISDBHSA-N 1 1 319.445 4.217 10 30 DIEEMO CCc1csc([C@@H]2CCC[N@@H+](Cc3ccc(C#N)s3)C2)n1 ZINC000127904670 522114321 /nfs/dbraw/zinc/11/43/21/522114321.db2.gz VNAHMEDJTBBETP-GFCCVEGCSA-N 1 1 317.483 4.018 10 30 DIEEMO C[N@H+](Cc1cc(Br)cs1)[C@H]1CCCC[C@@H]1C#N ZINC000042399184 183263938 /nfs/dbraw/zinc/26/39/38/183263938.db2.gz NFZHNFQRPJIPKW-MFKMUULPSA-N 1 1 313.264 4.025 10 30 DIEEMO C[N@@H+](Cc1cc(Br)cs1)[C@H]1CCCC[C@@H]1C#N ZINC000042399184 183263940 /nfs/dbraw/zinc/26/39/40/183263940.db2.gz NFZHNFQRPJIPKW-MFKMUULPSA-N 1 1 313.264 4.025 10 30 DIEEMO C=C(C)C[N@@H+](CC)Cc1nc(-c2ccc(OC)cc2F)oc1C ZINC000011997929 257136216 /nfs/dbraw/zinc/13/62/16/257136216.db2.gz ZLZSUNQNQUCOME-UHFFFAOYSA-N 1 1 318.392 4.196 10 30 DIEEMO C=C(C)C[N@H+](CC)Cc1nc(-c2ccc(OC)cc2F)oc1C ZINC000011997929 257136217 /nfs/dbraw/zinc/13/62/17/257136217.db2.gz ZLZSUNQNQUCOME-UHFFFAOYSA-N 1 1 318.392 4.196 10 30 DIEEMO CCc1csc([C@@H]2CCC[N@@H+](CCCC(C)(C)C#N)C2)n1 ZINC000174838619 337144967 /nfs/dbraw/zinc/14/49/67/337144967.db2.gz CZPTYQKKPBFSPT-CQSZACIVSA-N 1 1 305.491 4.215 10 30 DIEEMO COc1ccc([C@H]2C[C@@H](C)[N@@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564493 1047547551 /nfs/dbraw/zinc/54/75/51/1047547551.db2.gz BRPHYJWOONWKRS-WBVHZDCISA-N 1 1 300.446 4.203 10 30 DIEEMO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1cccc(OCc2ccccc2)c1 ZINC000390788040 333393495 /nfs/dbraw/zinc/39/34/95/333393495.db2.gz UQDGQTSNLBCUPO-ICSRJNTNSA-N 1 1 306.409 4.047 10 30 DIEEMO C=CCC[C@H](O)C[N@@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036099524 518725886 /nfs/dbraw/zinc/72/58/86/518725886.db2.gz YYGMQYSVMWUUSQ-SFHVURJKSA-N 1 1 319.445 4.217 10 30 DIEEMO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1cccc(OCc2ccccc2)c1 ZINC000390788036 333393434 /nfs/dbraw/zinc/39/34/34/333393434.db2.gz UQDGQTSNLBCUPO-AZUAARDMSA-N 1 1 306.409 4.047 10 30 DIEEMO Cc1csc([C@H]2CCC[N@H+]([C@@H](C)c3cccc(C#N)c3)C2)n1 ZINC000187669468 334268853 /nfs/dbraw/zinc/26/88/53/334268853.db2.gz IAGFYEGNPMWEIM-YOEHRIQHSA-N 1 1 311.454 4.264 10 30 DIEEMO CCCCCCCCCC[N@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000584605291 337371486 /nfs/dbraw/zinc/37/14/86/337371486.db2.gz JNIYGTYOJQWQNB-IBGZPJMESA-N 1 1 322.537 4.462 10 30 DIEEMO C[C@@H]([NH2+]Cc1ccc(Cl)cc1C#N)c1ccc(F)c(F)c1 ZINC000187402345 340519666 /nfs/dbraw/zinc/51/96/66/340519666.db2.gz ZVRQCRJRLYSPFW-SNVBAGLBSA-N 1 1 306.743 4.341 10 30 DIEEMO COc1ccc([C@@H]2C[C@H](C)[N@@H+](CC(C)(C)CCC#N)C2)cc1 ZINC000093564496 1047548139 /nfs/dbraw/zinc/54/81/39/1047548139.db2.gz BRPHYJWOONWKRS-DOTOQJQBSA-N 1 1 300.446 4.203 10 30 DIEEMO