smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1CC[N@H+](C)C2(CCN(c3nc(SC)nc(Cl)c3C=NO)CC2)C1=O ZINC001164634694 719271137 /nfs/dbraw/zinc/27/11/37/719271137.db2.gz LNYRVMPCQGVIGL-UHFFFAOYSA-N 1 2 442.973 1.419 20 30 IDEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(SC)nc(Cl)c3C=NO)CC2)C1=O ZINC001164634694 719271142 /nfs/dbraw/zinc/27/11/42/719271142.db2.gz LNYRVMPCQGVIGL-UHFFFAOYSA-N 1 2 442.973 1.419 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C2)C1 ZINC001164717833 720215769 /nfs/dbraw/zinc/21/57/69/720215769.db2.gz JDILMIVDIWKRNF-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C2)C1 ZINC001164717833 720215776 /nfs/dbraw/zinc/21/57/76/720215776.db2.gz JDILMIVDIWKRNF-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO COc1nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@H+]3C)ncc1C#N ZINC001164825625 720363528 /nfs/dbraw/zinc/36/35/28/720363528.db2.gz RZUUQVGMAWQWKZ-UHFFFAOYSA-N 1 2 427.534 1.435 20 30 IDEDLO COc1nc(N2CCC3(CC2)C(=O)N(Cc2csc(C)n2)CC[N@@H+]3C)ncc1C#N ZINC001164825625 720363532 /nfs/dbraw/zinc/36/35/32/720363532.db2.gz RZUUQVGMAWQWKZ-UHFFFAOYSA-N 1 2 427.534 1.435 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncc(CC#N)cc1Cl)C2 ZINC001164834789 720477919 /nfs/dbraw/zinc/47/79/19/720477919.db2.gz VANWSYLVQKJKJS-KRWDZBQOSA-N 1 2 430.940 1.987 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc(C2(C#N)CCOCC2)cn1 ZINC001164700574 719866160 /nfs/dbraw/zinc/86/61/60/719866160.db2.gz DYMODQIBMGSLFJ-SIKLNZKXSA-N 1 2 428.533 1.886 20 30 IDEDLO C=CCNC(=O)c1cccnc1N1Cc2ncn(C)c2[C@H](COCC[NH+]2CCOCC2)C1 ZINC001164831812 720470548 /nfs/dbraw/zinc/47/05/48/720470548.db2.gz RGSXTGZPVDLHJN-SFHVURJKSA-N 1 2 440.548 1.184 20 30 IDEDLO C=CC[NH+]1CCN(c2nc3ccc(OC)cc3nc2O[C@@H]2CN[C@@H](C(=O)OC)C2)CC1 ZINC001165031680 721866879 /nfs/dbraw/zinc/86/68/79/721866879.db2.gz QCAJRFNOFCBFKI-QFBILLFUSA-N 1 2 427.505 1.229 20 30 IDEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C#N ZINC001164703354 719837871 /nfs/dbraw/zinc/83/78/71/719837871.db2.gz QTLLQRRRMXWKRG-XIKOKIGWSA-N 1 2 425.942 1.956 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)c(Cl)cc1C#N)CC2 ZINC001164708877 719908935 /nfs/dbraw/zinc/90/89/35/719908935.db2.gz LMNGVCLBNFVFND-UHFFFAOYSA-N 1 2 434.331 1.944 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C2)C1 ZINC001164717835 720214725 /nfs/dbraw/zinc/21/47/25/720214725.db2.gz JDILMIVDIWKRNF-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccc(C#N)c(Cl)n3)C2)C1 ZINC001164717835 720214731 /nfs/dbraw/zinc/21/47/31/720214731.db2.gz JDILMIVDIWKRNF-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccnc(Cl)c3C#N)C2)C1 ZINC001164716360 720218908 /nfs/dbraw/zinc/21/89/08/720218908.db2.gz CAKCLWAWSWBBCZ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccnc(Cl)c3C#N)C2)C1 ZINC001164716360 720218913 /nfs/dbraw/zinc/21/89/13/720218913.db2.gz CAKCLWAWSWBBCZ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccc(Cl)nc3C#N)C2)C1 ZINC001164720510 720237184 /nfs/dbraw/zinc/23/71/84/720237184.db2.gz XQUBIHJXZNHRHI-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3ccc(Cl)nc3C#N)C2)C1 ZINC001164720510 720237194 /nfs/dbraw/zinc/23/71/94/720237194.db2.gz XQUBIHJXZNHRHI-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)ccc1[N+](=O)[O-])C2 ZINC001164825636 720451747 /nfs/dbraw/zinc/45/17/47/720451747.db2.gz SWIZMOWRQJZKIR-OAHLLOKOSA-N 1 2 427.465 1.048 20 30 IDEDLO C=CCOc1cc(C)nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164825366 720454239 /nfs/dbraw/zinc/45/42/39/720454239.db2.gz ROVDKTWPFIRRKA-SFHVURJKSA-N 1 2 428.537 1.536 20 30 IDEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1ccc(C2(C#N)CCOCC2)cn1 ZINC001164700576 719865921 /nfs/dbraw/zinc/86/59/21/719865921.db2.gz DYMODQIBMGSLFJ-UGKGYDQZSA-N 1 2 428.533 1.886 20 30 IDEDLO Cc1nc(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)c(C#N)c(C)c1Cl ZINC001164701834 719934361 /nfs/dbraw/zinc/93/43/61/719934361.db2.gz CWDCTFVKEPFFGI-UHFFFAOYSA-N 1 2 427.940 1.907 20 30 IDEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc([N+](=O)[O-])cc4C#N)CC3)C2=O)cs1 ZINC001164824171 720366967 /nfs/dbraw/zinc/36/69/67/720366967.db2.gz KFHFEBJHZIDVMJ-UHFFFAOYSA-N 1 2 441.517 1.940 20 30 IDEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc([N+](=O)[O-])cc4C#N)CC3)C2=O)cs1 ZINC001164824171 720366971 /nfs/dbraw/zinc/36/69/71/720366971.db2.gz KFHFEBJHZIDVMJ-UHFFFAOYSA-N 1 2 441.517 1.940 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)c(C#N)nc1Cl)C2 ZINC001164823373 720453379 /nfs/dbraw/zinc/45/33/79/720453379.db2.gz IOEVONIPGIPMQO-AWEZNQCLSA-N 1 2 442.911 1.059 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)c(C#N)nc1Cl)C2 ZINC001164823374 720453519 /nfs/dbraw/zinc/45/35/19/720453519.db2.gz IOEVONIPGIPMQO-CQSZACIVSA-N 1 2 442.911 1.059 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc(CC#N)cc1Cl)C2 ZINC001164834790 720477822 /nfs/dbraw/zinc/47/78/22/720477822.db2.gz VANWSYLVQKJKJS-QGZVFWFLSA-N 1 2 430.940 1.987 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc3c(cc1C#N)COCC3)C2 ZINC001164834478 720478277 /nfs/dbraw/zinc/47/82/77/720478277.db2.gz SLLNAKCXNYXVEW-LJQANCHMSA-N 1 2 438.532 1.212 20 30 IDEDLO C=CC[NH+]1CCN(c2nc3ccc(OC)cc3nc2O[C@H]2CN[C@H](C(=O)OC)C2)CC1 ZINC001165031678 721866963 /nfs/dbraw/zinc/86/69/63/721866963.db2.gz QCAJRFNOFCBFKI-APWZRJJASA-N 1 2 427.505 1.229 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CC[C@H]([NH+]3CCOCC3)C[C@@]2(C)C(=O)OC)c1C#N ZINC001164697228 719847584 /nfs/dbraw/zinc/84/75/84/719847584.db2.gz BYLNGXROIKNEBU-AOMKIAJQSA-N 1 2 430.505 1.671 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cnc(Cl)cc1C#N)CC2 ZINC001164708275 719918134 /nfs/dbraw/zinc/91/81/34/719918134.db2.gz GXYRLTZWYGMWPH-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3nc(Cl)ccc3C#N)C2)C1 ZINC001164718684 720255406 /nfs/dbraw/zinc/25/54/06/720255406.db2.gz GYRAFUZMJXBZSU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3nc(Cl)ccc3C#N)C2)C1 ZINC001164718684 720255409 /nfs/dbraw/zinc/25/54/09/720255409.db2.gz GYRAFUZMJXBZSU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cnc(Cl)cc3C#N)C2)C1 ZINC001164720896 720272808 /nfs/dbraw/zinc/27/28/08/720272808.db2.gz FKSOOHOHOAFGMU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cnc(Cl)cc3C#N)C2)C1 ZINC001164720896 720272814 /nfs/dbraw/zinc/27/28/14/720272814.db2.gz FKSOOHOHOAFGMU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])cc1C#N)C2 ZINC001164825597 720447207 /nfs/dbraw/zinc/44/72/07/720447207.db2.gz SMMXHGRRUYCQRW-INIZCTEOSA-N 1 2 427.465 1.048 20 30 IDEDLO COc1nc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)c(F)cc1C#N ZINC001164828913 720468716 /nfs/dbraw/zinc/46/87/16/720468716.db2.gz CFVQELABGHTCNP-MRXNPFEDSA-N 1 2 430.484 1.287 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C=NO ZINC001164705840 719846597 /nfs/dbraw/zinc/84/65/97/719846597.db2.gz WCSMKRXIPFTPAA-KPZWWZAWSA-N 1 2 443.957 1.893 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cc(Cl)ncc1C#N)CC2 ZINC001164709604 719911951 /nfs/dbraw/zinc/91/19/51/719911951.db2.gz YYWFSBHSNWQHEP-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CSc1nc(Cl)c(C#N)c(N2CCc3c(C(=O)N4CC[NH+](C)CC4)nn(C)c3C2)n1 ZINC001164705440 719925529 /nfs/dbraw/zinc/92/55/29/719925529.db2.gz YRBTZWBVFSJLKD-UHFFFAOYSA-N 1 2 446.968 1.407 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)cc(Cl)c1C#N)CC2 ZINC001164708615 719934975 /nfs/dbraw/zinc/93/49/75/719934975.db2.gz NELUVQPHAJTTJX-UHFFFAOYSA-N 1 2 434.331 1.944 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc(C#C[Si](C)(C)C)ccn1)CC2 ZINC001164707997 719937756 /nfs/dbraw/zinc/93/77/56/719937756.db2.gz AESSEAZPWFIFQW-UHFFFAOYSA-N 1 2 436.636 1.994 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3nc(SC)nc(Cl)c3C=NO)C2)C1 ZINC001164717910 720230723 /nfs/dbraw/zinc/23/07/23/720230723.db2.gz KWPDXKTVBUKYQO-SFHVURJKSA-N 1 2 442.973 1.325 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3nc(SC)nc(Cl)c3C=NO)C2)C1 ZINC001164717910 720230733 /nfs/dbraw/zinc/23/07/33/720230733.db2.gz KWPDXKTVBUKYQO-SFHVURJKSA-N 1 2 442.973 1.325 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3nc(SC)nc(Cl)c3C=NO)C2)C1 ZINC001164717909 720230956 /nfs/dbraw/zinc/23/09/56/720230956.db2.gz KWPDXKTVBUKYQO-GOSISDBHSA-N 1 2 442.973 1.325 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3nc(SC)nc(Cl)c3C=NO)C2)C1 ZINC001164717909 720230965 /nfs/dbraw/zinc/23/09/65/720230965.db2.gz KWPDXKTVBUKYQO-GOSISDBHSA-N 1 2 442.973 1.325 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(F)cc1C#N)C2 ZINC001164826197 720430814 /nfs/dbraw/zinc/43/08/14/720430814.db2.gz OSQILSIBHQLJRX-HNNXBMFYSA-N 1 2 434.903 1.932 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1ncnc3ccc(C#N)cc31)C2 ZINC001164826242 720437494 /nfs/dbraw/zinc/43/74/94/720437494.db2.gz VDIQBTKPGMQOBD-SFHVURJKSA-N 1 2 433.516 1.688 20 30 IDEDLO C=CC[NH+]1CCN(c2nc3ccc(OC)cc3nc2O[C@@H]2CN[C@H](C(=O)OC)C2)CC1 ZINC001165031679 721866770 /nfs/dbraw/zinc/86/67/70/721866770.db2.gz QCAJRFNOFCBFKI-LPHOPBHVSA-N 1 2 427.505 1.229 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cc(C#N)cc(Cl)n1)CC2 ZINC001164708920 719911806 /nfs/dbraw/zinc/91/18/06/719911806.db2.gz NJMZQJDUISDKTB-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)nc(C#N)c3)C2)C1 ZINC001164717509 720247017 /nfs/dbraw/zinc/24/70/17/720247017.db2.gz ABKQZNDCDNXOAZ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)nc(C#N)c3)C2)C1 ZINC001164717509 720247042 /nfs/dbraw/zinc/24/70/42/720247042.db2.gz ABKQZNDCDNXOAZ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C#N ZINC001164703352 719838031 /nfs/dbraw/zinc/83/80/31/719838031.db2.gz QTLLQRRRMXWKRG-KZULUSFZSA-N 1 2 425.942 1.956 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cnc(Cl)c(C#N)c3)C2)C1 ZINC001164719032 720254586 /nfs/dbraw/zinc/25/45/86/720254586.db2.gz KKYZVJYFOSOLGC-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cnc(Cl)c(C#N)c3)C2)C1 ZINC001164719032 720254607 /nfs/dbraw/zinc/25/46/07/720254607.db2.gz KKYZVJYFOSOLGC-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)ncc3C#N)C2)C1 ZINC001164718096 720255051 /nfs/dbraw/zinc/25/50/51/720255051.db2.gz CDMVOAQWVAUHDJ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(Cl)ncc3C#N)C2)C1 ZINC001164718096 720255072 /nfs/dbraw/zinc/25/50/72/720255072.db2.gz CDMVOAQWVAUHDJ-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncnc5[nH]cc(C#N)c54)CC3)C2=O)cs1 ZINC001164823321 720357738 /nfs/dbraw/zinc/35/77/38/720357738.db2.gz DTGJEXKVOIAESI-UHFFFAOYSA-N 1 2 436.545 1.908 20 30 IDEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncnc5[nH]cc(C#N)c54)CC3)C2=O)cs1 ZINC001164823321 720357748 /nfs/dbraw/zinc/35/77/48/720357748.db2.gz DTGJEXKVOIAESI-UHFFFAOYSA-N 1 2 436.545 1.908 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncnc3ccc(C#N)cc31)C2 ZINC001164826234 720438314 /nfs/dbraw/zinc/43/83/14/720438314.db2.gz VDIQBTKPGMQOBD-GOSISDBHSA-N 1 2 433.516 1.688 20 30 IDEDLO C=CCOc1cc(C)nc(N2Cc3ncn(C)c3[C@@H](COCC[NH+]3CCOCC3)C2)n1 ZINC001164825363 720454615 /nfs/dbraw/zinc/45/46/15/720454615.db2.gz ROVDKTWPFIRRKA-GOSISDBHSA-N 1 2 428.537 1.536 20 30 IDEDLO COCCN1CC[N@H+](C)C2(CCN(c3ccc(C4(C#N)CCOCC4)cn3)CC2)C1=O ZINC001164640150 719278595 /nfs/dbraw/zinc/27/85/95/719278595.db2.gz NUOXPRNDDGLONI-UHFFFAOYSA-N 1 2 427.549 1.413 20 30 IDEDLO COCCN1CC[N@@H+](C)C2(CCN(c3ccc(C4(C#N)CCOCC4)cn3)CC2)C1=O ZINC001164640150 719278598 /nfs/dbraw/zinc/27/85/98/719278598.db2.gz NUOXPRNDDGLONI-UHFFFAOYSA-N 1 2 427.549 1.413 20 30 IDEDLO COCCN1CC[N@H+](C)C2(CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)C1=O ZINC001164644062 719284226 /nfs/dbraw/zinc/28/42/26/719284226.db2.gz AVEXJRNOLZVZST-UHFFFAOYSA-N 1 2 438.488 1.774 20 30 IDEDLO COCCN1CC[N@@H+](C)C2(CCN(c3cc(C#N)c4cc([N+](=O)[O-])ccc4n3)CC2)C1=O ZINC001164644062 719284229 /nfs/dbraw/zinc/28/42/29/719284229.db2.gz AVEXJRNOLZVZST-UHFFFAOYSA-N 1 2 438.488 1.774 20 30 IDEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C=NO ZINC001164705843 719846687 /nfs/dbraw/zinc/84/66/87/719846687.db2.gz WCSMKRXIPFTPAA-XIKOKIGWSA-N 1 2 443.957 1.893 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cc(Cl)nc(C#N)c1)CC2 ZINC001164708924 719906575 /nfs/dbraw/zinc/90/65/75/719906575.db2.gz NMRJILAWNVQANF-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1cnc(Cl)c(C#N)c1)CC2 ZINC001164708682 719908875 /nfs/dbraw/zinc/90/88/75/719908875.db2.gz GVBKBKHZALWCRI-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccnc(Cl)c3C#N)C2)C1 ZINC001164716354 720219507 /nfs/dbraw/zinc/21/95/07/720219507.db2.gz CAKCLWAWSWBBCZ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccnc(Cl)c3C#N)C2)C1 ZINC001164716354 720219516 /nfs/dbraw/zinc/21/95/16/720219516.db2.gz CAKCLWAWSWBBCZ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@@]2(C1)COCC[N@H+](CC(=O)NC)C2 ZINC001164717598 720231778 /nfs/dbraw/zinc/23/17/78/720231778.db2.gz BQNLRVLKEKAGOF-OAQYLSRUSA-N 1 2 449.939 1.448 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@@]2(C1)COCC[N@@H+](CC(=O)NC)C2 ZINC001164717598 720231788 /nfs/dbraw/zinc/23/17/88/720231788.db2.gz BQNLRVLKEKAGOF-OAQYLSRUSA-N 1 2 449.939 1.448 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1ncc([N+](=O)[O-])cc1C#N)C2 ZINC001164825600 720446831 /nfs/dbraw/zinc/44/68/31/720446831.db2.gz SMMXHGRRUYCQRW-MRXNPFEDSA-N 1 2 427.465 1.048 20 30 IDEDLO COCCN1CC[N@H+](C)C2(CCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC2)C1=O ZINC001164637864 719278300 /nfs/dbraw/zinc/27/83/00/719278300.db2.gz AHZRQBOEDLAZCZ-UHFFFAOYSA-N 1 2 442.564 1.697 20 30 IDEDLO COCCN1CC[N@@H+](C)C2(CCN(c3nc(C#N)ccc3NC(=O)C(C)(C)C)CC2)C1=O ZINC001164637864 719278303 /nfs/dbraw/zinc/27/83/03/719278303.db2.gz AHZRQBOEDLAZCZ-UHFFFAOYSA-N 1 2 442.564 1.697 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C#N ZINC001164703351 719837967 /nfs/dbraw/zinc/83/79/67/719837967.db2.gz QTLLQRRRMXWKRG-KPZWWZAWSA-N 1 2 425.942 1.956 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1ccc(Cl)nc1C#N)CC2 ZINC001164705222 719903627 /nfs/dbraw/zinc/90/36/27/719903627.db2.gz WPAMMDZWXRHHFI-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1nc(Cl)ccc1C#N)CC2 ZINC001164709670 719911566 /nfs/dbraw/zinc/91/15/66/719911566.db2.gz ZPDJOHYEWAKBNF-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(-c3ccncc3)ccc1C#N)CC2 ZINC001164708755 719921187 /nfs/dbraw/zinc/92/11/87/719921187.db2.gz ORNPOUIOCIQVOC-UHFFFAOYSA-N 1 2 442.527 1.699 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1ccnc(Cl)c1C#N)CC2 ZINC001164702461 719936020 /nfs/dbraw/zinc/93/60/20/719936020.db2.gz GIJXUFWERLCRHA-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cnc(Cl)cc3C#N)C2)C1 ZINC001164720895 720273496 /nfs/dbraw/zinc/27/34/96/720273496.db2.gz FKSOOHOHOAFGMU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cnc(Cl)cc3C#N)C2)C1 ZINC001164720895 720273506 /nfs/dbraw/zinc/27/35/06/720273506.db2.gz FKSOOHOHOAFGMU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(C#N)cc1C#N)C2 ZINC001164822679 720451954 /nfs/dbraw/zinc/45/19/54/720451954.db2.gz GAXIYRZKXMKBQN-KRWDZBQOSA-N 1 2 441.923 1.664 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc3c(cc1C#N)COCC3)C2 ZINC001164834477 720477831 /nfs/dbraw/zinc/47/78/31/720477831.db2.gz SLLNAKCXNYXVEW-IBGZPJMESA-N 1 2 438.532 1.212 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC2(CC1)C(=O)N(CCOC)CC[N@H+]2C ZINC001164636737 719271440 /nfs/dbraw/zinc/27/14/40/719271440.db2.gz WIMTZEDMAAZZLR-UHFFFAOYSA-N 1 2 449.939 1.543 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC2(CC1)C(=O)N(CCOC)CC[N@@H+]2C ZINC001164636737 719271445 /nfs/dbraw/zinc/27/14/45/719271445.db2.gz WIMTZEDMAAZZLR-UHFFFAOYSA-N 1 2 449.939 1.543 20 30 IDEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C=NO ZINC001164705842 719846831 /nfs/dbraw/zinc/84/68/31/719846831.db2.gz WCSMKRXIPFTPAA-SGTLLEGYSA-N 1 2 443.957 1.893 20 30 IDEDLO COC(=O)[C@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc(C2(C#N)CCOCC2)cn1 ZINC001164700571 719865838 /nfs/dbraw/zinc/86/58/38/719865838.db2.gz DYMODQIBMGSLFJ-KNQAVFIVSA-N 1 2 428.533 1.886 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1ccc(C2(C#N)CCOCC2)cn1 ZINC001164700558 719866219 /nfs/dbraw/zinc/86/62/19/719866219.db2.gz DYMODQIBMGSLFJ-DENIHFKCSA-N 1 2 428.533 1.886 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccc(Cl)nc3C#N)C2)C1 ZINC001164720508 720235642 /nfs/dbraw/zinc/23/56/42/720235642.db2.gz XQUBIHJXZNHRHI-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3ccc(Cl)nc3C#N)C2)C1 ZINC001164720508 720235661 /nfs/dbraw/zinc/23/56/61/720235661.db2.gz XQUBIHJXZNHRHI-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(C#N)cc(Cl)n3)C2)C1 ZINC001164720133 720255706 /nfs/dbraw/zinc/25/57/06/720255706.db2.gz RRKMMZFGBSZRKU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(C#N)cc(Cl)n3)C2)C1 ZINC001164720133 720255717 /nfs/dbraw/zinc/25/57/17/720255717.db2.gz RRKMMZFGBSZRKU-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(C#N)cc1C#N)C2 ZINC001164822680 720451854 /nfs/dbraw/zinc/45/18/54/720451854.db2.gz GAXIYRZKXMKBQN-QGZVFWFLSA-N 1 2 441.923 1.664 20 30 IDEDLO C=CCNC(=O)c1cccnc1N1Cc2ncn(C)c2[C@@H](COCC[NH+]2CCOCC2)C1 ZINC001164831811 720470835 /nfs/dbraw/zinc/47/08/35/720470835.db2.gz RGSXTGZPVDLHJN-GOSISDBHSA-N 1 2 440.548 1.184 20 30 IDEDLO C=CC[NH+]1CCN(c2nc3ccc(OC)cc3nc2O[C@H]2CN[C@@H](C(=O)OC)C2)CC1 ZINC001165031681 721866990 /nfs/dbraw/zinc/86/69/90/721866990.db2.gz QCAJRFNOFCBFKI-VQIMIIECSA-N 1 2 427.505 1.229 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CC[C@H]([NH+]3CCOCC3)C[C@]2(C)C(=O)OC)c1C#N ZINC001164697229 719847763 /nfs/dbraw/zinc/84/77/63/719847763.db2.gz BYLNGXROIKNEBU-KSFYIVLOSA-N 1 2 430.505 1.671 20 30 IDEDLO COC(=O)[C@]1(C)C[C@@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C#N ZINC001164703353 719837780 /nfs/dbraw/zinc/83/77/80/719837780.db2.gz QTLLQRRRMXWKRG-SGTLLEGYSA-N 1 2 425.942 1.956 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CC[C@@H]([NH+]3CCOCC3)C[C@]2(C)C(=O)OC)c1C#N ZINC001164697230 719847733 /nfs/dbraw/zinc/84/77/33/719847733.db2.gz BYLNGXROIKNEBU-OPAMFIHVSA-N 1 2 430.505 1.671 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ncccc1C#C[Si](C)(C)C)CC2 ZINC001164709223 719916096 /nfs/dbraw/zinc/91/60/96/719916096.db2.gz QXXBAQPZZWOGBA-UHFFFAOYSA-N 1 2 436.636 1.994 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(C#N)c(Cl)cc1Cl)CC2 ZINC001164708787 719933765 /nfs/dbraw/zinc/93/37/65/719933765.db2.gz QJAWYXLXTLWLEY-UHFFFAOYSA-N 1 2 434.331 1.944 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(F)(F)c1ccc(C#N)c(Cl)n1)CC2 ZINC001164705282 719934372 /nfs/dbraw/zinc/93/43/72/719934372.db2.gz XNTPITIIPRZMMR-UHFFFAOYSA-N 1 2 449.893 1.835 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CCC[C@@]3(C2)COCC[N@H+](CC(=O)NC)C3)c1C#N ZINC001164720688 720232504 /nfs/dbraw/zinc/23/25/04/720232504.db2.gz ZPZGTRCQMAGRMM-JOCHJYFZSA-N 1 2 429.521 1.103 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CCC[C@@]3(C2)COCC[N@@H+](CC(=O)NC)C3)c1C#N ZINC001164720688 720232525 /nfs/dbraw/zinc/23/25/25/720232525.db2.gz ZPZGTRCQMAGRMM-JOCHJYFZSA-N 1 2 429.521 1.103 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@]2(C1)COCC[N@H+](CC(=O)NC)C2 ZINC001164717594 720232980 /nfs/dbraw/zinc/23/29/80/720232980.db2.gz BQNLRVLKEKAGOF-NRFANRHFSA-N 1 2 449.939 1.448 20 30 IDEDLO CCOC(=O)c1cc(C#N)c(Cl)nc1N1CCC[C@]2(C1)COCC[N@@H+](CC(=O)NC)C2 ZINC001164717594 720232991 /nfs/dbraw/zinc/23/29/91/720232991.db2.gz BQNLRVLKEKAGOF-NRFANRHFSA-N 1 2 449.939 1.448 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cnc(Cl)c(C#N)c3)C2)C1 ZINC001164719031 720251774 /nfs/dbraw/zinc/25/17/74/720251774.db2.gz KKYZVJYFOSOLGC-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cnc(Cl)c(C#N)c3)C2)C1 ZINC001164719031 720251778 /nfs/dbraw/zinc/25/17/78/720251778.db2.gz KKYZVJYFOSOLGC-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)ncc3C#N)C2)C1 ZINC001164718095 720255738 /nfs/dbraw/zinc/25/57/38/720255738.db2.gz CDMVOAQWVAUHDJ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)ncc3C#N)C2)C1 ZINC001164718095 720255746 /nfs/dbraw/zinc/25/57/46/720255746.db2.gz CDMVOAQWVAUHDJ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4nc(C#N)ccc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164821160 720370160 /nfs/dbraw/zinc/37/01/60/720370160.db2.gz YKVRWJQHCZKZMM-UHFFFAOYSA-N 1 2 441.517 1.940 20 30 IDEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4nc(C#N)ccc4[N+](=O)[O-])CC3)C2=O)cs1 ZINC001164821160 720370169 /nfs/dbraw/zinc/37/01/69/720370169.db2.gz YKVRWJQHCZKZMM-UHFFFAOYSA-N 1 2 441.517 1.940 20 30 IDEDLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(c4ncc5c(C#N)c[nH]c5n4)CC3)C2=O)cs1 ZINC001164819242 720376781 /nfs/dbraw/zinc/37/67/81/720376781.db2.gz ALTIKLWVQMAFMM-UHFFFAOYSA-N 1 2 436.545 1.908 20 30 IDEDLO Cc1nc(CN2CC[N@H+](C)C3(CCN(c4ncc5c(C#N)c[nH]c5n4)CC3)C2=O)cs1 ZINC001164819242 720376785 /nfs/dbraw/zinc/37/67/85/720376785.db2.gz ALTIKLWVQMAFMM-UHFFFAOYSA-N 1 2 436.545 1.908 20 30 IDEDLO Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(c1nc(Cl)c(F)cc1C#N)C2 ZINC001164826201 720429972 /nfs/dbraw/zinc/42/99/72/720429972.db2.gz OSQILSIBHQLJRX-OAHLLOKOSA-N 1 2 434.903 1.932 20 30 IDEDLO Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(c1nc(C#N)ccc1[N+](=O)[O-])C2 ZINC001164825633 720451498 /nfs/dbraw/zinc/45/14/98/720451498.db2.gz SWIZMOWRQJZKIR-HNNXBMFYSA-N 1 2 427.465 1.048 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CC[C@@H]([NH+]3CCOCC3)C[C@@]2(C)C(=O)OC)c1C#N ZINC001164697231 719847593 /nfs/dbraw/zinc/84/75/93/719847593.db2.gz BYLNGXROIKNEBU-ZHRRBRCNSA-N 1 2 430.505 1.671 20 30 IDEDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1ccc(C3(C#N)CCOCC3)cn1)CC2 ZINC001164708827 719920228 /nfs/dbraw/zinc/92/02/28/719920228.db2.gz SVXWIAKHYNLAAR-UHFFFAOYSA-N 1 2 449.559 1.337 20 30 IDEDLO COc1nc(N2Cc3ncn(C)c3[C@H](COCC[NH+]3CCOCC3)C2)c(F)cc1C#N ZINC001164828910 720468414 /nfs/dbraw/zinc/46/84/14/720468414.db2.gz CFVQELABGHTCNP-INIZCTEOSA-N 1 2 430.484 1.287 20 30 IDEDLO COC(=O)[C@@]1(C)C[C@H]([NH+]2CCOCC2)CCN1c1nc(SC)nc(Cl)c1C=NO ZINC001164705841 719846763 /nfs/dbraw/zinc/84/67/63/719846763.db2.gz WCSMKRXIPFTPAA-KZULUSFZSA-N 1 2 443.957 1.893 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CCC[C@]3(C2)COCC[N@H+](CC(=O)NC)C3)c1C#N ZINC001164720689 720231589 /nfs/dbraw/zinc/23/15/89/720231589.db2.gz ZPZGTRCQMAGRMM-QFIPXVFZSA-N 1 2 429.521 1.103 20 30 IDEDLO CCOC(=O)c1cc(C)nc(N2CCC[C@]3(C2)COCC[N@@H+](CC(=O)NC)C3)c1C#N ZINC001164720689 720231597 /nfs/dbraw/zinc/23/15/97/720231597.db2.gz ZPZGTRCQMAGRMM-QFIPXVFZSA-N 1 2 429.521 1.103 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)nc(C#N)c3)C2)C1 ZINC001164717508 720245815 /nfs/dbraw/zinc/24/58/15/720245815.db2.gz ABKQZNDCDNXOAZ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(C(F)(F)c3cc(Cl)nc(C#N)c3)C2)C1 ZINC001164717508 720245820 /nfs/dbraw/zinc/24/58/20/720245820.db2.gz ABKQZNDCDNXOAZ-GOSISDBHSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3nc(Cl)ccc3C#N)C2)C1 ZINC001164718685 720256068 /nfs/dbraw/zinc/25/60/68/720256068.db2.gz GYRAFUZMJXBZSU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3nc(Cl)ccc3C#N)C2)C1 ZINC001164718685 720256081 /nfs/dbraw/zinc/25/60/81/720256081.db2.gz GYRAFUZMJXBZSU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(C#N)cc(Cl)n3)C2)C1 ZINC001164720135 720256736 /nfs/dbraw/zinc/25/67/36/720256736.db2.gz RRKMMZFGBSZRKU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(F)(F)c3cc(C#N)cc(Cl)n3)C2)C1 ZINC001164720135 720256746 /nfs/dbraw/zinc/25/67/46/720256746.db2.gz RRKMMZFGBSZRKU-SFHVURJKSA-N 1 2 427.883 1.816 20 30 IDEDLO