smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(OCCN2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000104069363 138299625 /nfs/dbraw/zinc/29/96/25/138299625.db2.gz XYDBCFWQYCFLEQ-SFHVURJKSA-N 0 3 342.443 1.351 50 30 EDEAHN CC(C)OCCOC[C@H](O)CN(C)CCOc1ccccc1C#N ZINC000069951843 203066638 /nfs/dbraw/zinc/06/66/38/203066638.db2.gz BLMDKFBUBQNIFZ-QGZVFWFLSA-N 0 3 336.432 1.671 50 30 EDEAHN C#CCN1CCC(C(=O)N[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000071847744 441169656 /nfs/dbraw/zinc/16/96/56/441169656.db2.gz VDCIGZHKHZCUPV-SFHVURJKSA-N 0 3 339.439 1.249 50 30 EDEAHN CN(C)[C@@H]1CCCN(C(=O)NCCNc2cccc(F)c2C#N)C1 ZINC000072274224 441216015 /nfs/dbraw/zinc/21/60/15/441216015.db2.gz VIDNYCDVFSRERT-CYBMUJFWSA-N 0 3 333.411 1.845 50 30 EDEAHN CN1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)CC1 ZINC000020112165 441262089 /nfs/dbraw/zinc/26/20/89/441262089.db2.gz RDVWTAVXWLTMGB-JLEOBMEESA-N 0 3 348.487 1.761 50 30 EDEAHN Cc1c(CN2CCC[C@H](c3ccn(CCO)n3)C2)cc(C#N)n1C ZINC000426438835 447445400 /nfs/dbraw/zinc/44/54/00/447445400.db2.gz JSROXMQZLVCBPW-HNNXBMFYSA-N 0 3 327.432 1.774 50 30 EDEAHN C#CC[NH+]1CCC(C(=O)NCCc2nnc(-c3ccccc3)[n-]2)CC1 ZINC000170603752 442235044 /nfs/dbraw/zinc/23/50/44/442235044.db2.gz IQGXLYMQZUCZBV-UHFFFAOYSA-N 0 3 337.427 1.476 50 30 EDEAHN N#Cc1nc(NCCCCN2CCN(CCO)CC2)ccc1Cl ZINC000075612483 203321628 /nfs/dbraw/zinc/32/16/28/203321628.db2.gz IHGHBIWHKPUEEU-UHFFFAOYSA-N 0 3 337.855 1.409 50 30 EDEAHN C=CCN1CC[C@@]2(CN(c3cccc(C#N)n3)CCN2C)CCC1=O ZINC000107415590 441415564 /nfs/dbraw/zinc/41/55/64/441415564.db2.gz WOZSJHJJGJAXTL-LJQANCHMSA-N 0 3 339.443 1.642 50 30 EDEAHN CC(=O)N1CCN([C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2C)CC1 ZINC000107058260 441400087 /nfs/dbraw/zinc/40/00/87/441400087.db2.gz KUIYCKLSAFGIFE-HNAYVOBHSA-N 0 3 326.444 1.543 50 30 EDEAHN C[C@@H]1C[C@@H](C)CN(CCNc2ccc(S(N)(=O)=O)cc2C#N)C1 ZINC000096429179 442128355 /nfs/dbraw/zinc/12/83/55/442128355.db2.gz ATPHPGDABUVWAZ-CHWSQXEVSA-N 0 3 336.461 1.595 50 30 EDEAHN CN(CCNc1cc([C@@H]2CCOC2)ncn1)Cc1cc(C#N)n(C)c1 ZINC000299774533 444138297 /nfs/dbraw/zinc/13/82/97/444138297.db2.gz DVQUEARSBSXSTH-OAHLLOKOSA-N 0 3 340.431 1.735 50 30 EDEAHN N#Cc1ccc(S(=O)(=O)NCC2CCN([C@H]3CCOC3)CC2)cc1 ZINC000575608128 447868954 /nfs/dbraw/zinc/86/89/54/447868954.db2.gz QTVMKBIXAWFFTJ-INIZCTEOSA-N 0 3 349.456 1.337 50 30 EDEAHN CCn1nc2c(cc1=O)CN(CCCOc1ccc(C#N)cc1)CC2 ZINC000076064440 202386584 /nfs/dbraw/zinc/38/65/84/202386584.db2.gz SVHPHMHZVRVNAY-UHFFFAOYSA-N 0 3 338.411 1.962 50 30 EDEAHN C#CCN(Cc1ccc(F)cc1)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000089261648 201370684 /nfs/dbraw/zinc/37/06/84/201370684.db2.gz HFSGIFYLQKTVGD-QZTJIDSGSA-N 0 3 345.418 1.834 50 30 EDEAHN Cc1nnc2n1C[C@H](N[C@H](C)C(=O)Nc1sccc1C#N)CC2 ZINC000097199452 201382729 /nfs/dbraw/zinc/38/27/29/201382729.db2.gz ZMMNFORVBAFOCR-BXKDBHETSA-N 0 3 330.417 1.451 50 30 EDEAHN C=CCNC[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000071278978 441143329 /nfs/dbraw/zinc/14/33/29/441143329.db2.gz FSZFORRVJOPWMT-GOSISDBHSA-N 0 3 334.416 1.333 50 30 EDEAHN CN1CCN([C@H]2CCN(c3cccc(C#N)n3)C[C@H]2CCCO)CC1 ZINC000092022140 441764002 /nfs/dbraw/zinc/76/40/02/441764002.db2.gz ALHPXMVGAAFNMT-AEFFLSMTSA-N 0 3 343.475 1.168 50 30 EDEAHN Cc1nc(CN(C)[C@H]2CCN(CCOc3ccc(C#N)cc3)C2)no1 ZINC000078890908 441987422 /nfs/dbraw/zinc/98/74/22/441987422.db2.gz QPSSPPGYZRTZOQ-INIZCTEOSA-N 0 3 341.415 1.835 50 30 EDEAHN CCC(=O)N1CC[C@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)[C@H](CC)C1 ZINC000252678634 443047039 /nfs/dbraw/zinc/04/70/39/443047039.db2.gz GPBFYKGQTWPHKJ-UWWQBHOKSA-N 0 3 342.443 1.711 50 30 EDEAHN C#CCN1CCC(C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1 ZINC000069452644 203081510 /nfs/dbraw/zinc/08/15/10/203081510.db2.gz IXNJRFAVFGKINR-UHFFFAOYSA-N 0 3 337.464 1.751 50 30 EDEAHN CNC(=O)C(C#N)C(=O)[C@@H](C)Oc1cccc(Br)c1 ZINC000102708199 441170492 /nfs/dbraw/zinc/17/04/92/441170492.db2.gz WIKHGWRNVMVVJQ-LDYMZIIASA-N 0 3 325.162 1.671 50 30 EDEAHN CNC(=O)C(C#N)C(=O)[C@@H](C)Oc1cccc(Br)c1 ZINC000102708204 441170689 /nfs/dbraw/zinc/17/06/89/441170689.db2.gz WIKHGWRNVMVVJQ-KCJUWKMLSA-N 0 3 325.162 1.671 50 30 EDEAHN N#CC(C(=O)NC1CCCC1)C(=O)[C@@H]1CSCN1C(=O)C1CCC1 ZINC000101441688 441155599 /nfs/dbraw/zinc/15/55/99/441155599.db2.gz VVGPANWFFIVKTD-KGLIPLIRSA-N 0 3 349.456 1.456 50 30 EDEAHN Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)NCc1cccnc1 ZINC000089741261 441574424 /nfs/dbraw/zinc/57/44/24/441574424.db2.gz ZVBFQUVKJPDHON-OAHLLOKOSA-N 0 3 332.367 1.801 50 30 EDEAHN C#CCN1CCC(C(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 ZINC000069656557 442003650 /nfs/dbraw/zinc/00/36/50/442003650.db2.gz IRTKDIKIGNCZDJ-MRXNPFEDSA-N 0 3 349.475 1.847 50 30 EDEAHN Cc1cc(C(=O)N(CCN(C)C)Cc2cccc(C#N)c2)cc(=O)[nH]1 ZINC000096494992 218872796 /nfs/dbraw/zinc/87/27/96/218872796.db2.gz VKXUCLRESKTEJF-UHFFFAOYSA-N 0 3 338.411 1.759 50 30 EDEAHN C=CCNC[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000071278977 441143073 /nfs/dbraw/zinc/14/30/73/441143073.db2.gz FSZFORRVJOPWMT-SFHVURJKSA-N 0 3 334.416 1.333 50 30 EDEAHN COCc1c(C#N)c(NCCC[C@@H]2COCCN2)nc(C)c1[N+](=O)[O-] ZINC000025074804 441329516 /nfs/dbraw/zinc/32/95/16/441329516.db2.gz MVVYADQOIATGGB-GFCCVEGCSA-N 0 3 349.391 1.497 50 30 EDEAHN N#Cc1ccc(CNC[C@@H](O)COc2ccc3c(c2)OCO3)cc1 ZINC000063523627 441335665 /nfs/dbraw/zinc/33/56/65/441335665.db2.gz RCZSKIYGXGINHR-OAHLLOKOSA-N 0 3 326.352 1.816 50 30 EDEAHN C=CCN1CC[C@@]2(CN(CCc3cnn(C)c3)CCN2C)CCC1=O ZINC000107423551 441415406 /nfs/dbraw/zinc/41/54/06/441415406.db2.gz JTVPQAQYYQKVEN-LJQANCHMSA-N 0 3 345.491 1.147 50 30 EDEAHN N#Cc1ccc(NC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1Cl ZINC000075094187 441493002 /nfs/dbraw/zinc/49/30/02/441493002.db2.gz DKDVTPUWJPOQTE-HUUCEWRRSA-N 0 3 334.807 1.884 50 30 EDEAHN CC(=O)N1CCCN([C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2C)CC1 ZINC000078896284 441989838 /nfs/dbraw/zinc/98/98/38/441989838.db2.gz LLCLZRQKGBHKAC-JXFKEZNVSA-N 0 3 340.471 1.933 50 30 EDEAHN C#CCCN1CCN(C(=O)c2cnn(CCN3CCCCC3)c2)CC1 ZINC000095404131 526728178 /nfs/dbraw/zinc/72/81/78/526728178.db2.gz WSYCWJHYYKPJLD-UHFFFAOYSA-N 0 3 343.475 1.150 50 30 EDEAHN C#CCN1CCC(C(=O)NCCN2CCc3sccc3C2)CC1 ZINC000065415458 258012262 /nfs/dbraw/zinc/01/22/62/258012262.db2.gz QNSJCLFDTISCAP-UHFFFAOYSA-N 0 3 331.485 1.568 50 30 EDEAHN C=CCNC(=O)C(=O)NC[C@H](c1cccc2ccccc21)N(C)C ZINC000010333481 441113580 /nfs/dbraw/zinc/11/35/80/441113580.db2.gz YKGZEOKCYCRVIV-QGZVFWFLSA-N 0 3 325.412 1.861 50 30 EDEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNC(C)(CO)CO)[C@H]3C[C@@H]12 ZINC000012661409 441138205 /nfs/dbraw/zinc/13/82/05/441138205.db2.gz ZPFGPEQHANNUMR-QYXWGXCQSA-N 0 3 337.460 1.634 50 30 EDEAHN COc1ccc(NC(=O)C(C#N)C(=O)CCNC(C)=O)cc1Cl ZINC000102765854 441171800 /nfs/dbraw/zinc/17/18/00/441171800.db2.gz IBRJPFOMMWXESU-NSHDSACASA-N 0 3 337.763 1.522 50 30 EDEAHN COC[C@@H]1CCCN(CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)C1 ZINC000108368700 441449130 /nfs/dbraw/zinc/44/91/30/441449130.db2.gz OYZIHKZXNWPGMY-IAGOWNOFSA-N 0 3 336.480 1.037 50 30 EDEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCC ZINC000032777050 441570767 /nfs/dbraw/zinc/57/07/67/441570767.db2.gz BITYMDDUDIOTDE-UHFFFAOYSA-N 0 3 337.493 1.721 50 30 EDEAHN C=CCOC[C@H](O)CN(CCN1CCOCC1)Cc1cccc(C)c1 ZINC000036098620 441606785 /nfs/dbraw/zinc/60/67/85/441606785.db2.gz MOGVGYGSCKAZDD-HXUWFJFHSA-N 0 3 348.487 1.693 50 30 EDEAHN C[C@H](NCc1cn(C)nc1-c1ccc(C#N)cc1)[C@@H]1CN(C)CCO1 ZINC000097232485 442189492 /nfs/dbraw/zinc/18/94/92/442189492.db2.gz GLHKRLDTLSLWHX-KSSFIOAISA-N 0 3 339.443 1.767 50 30 EDEAHN CC[C@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1cc(C#N)ccc1C ZINC000190348896 443089808 /nfs/dbraw/zinc/08/98/08/443089808.db2.gz WMQVBBDIFWZKBD-JKSUJKDBSA-N 0 3 340.427 1.890 50 30 EDEAHN N#Cc1c2c(sc1NC(=O)CCN1CCC(C(N)=O)CC1)CCC2 ZINC000022198082 202080930 /nfs/dbraw/zinc/08/09/30/202080930.db2.gz OYGSJGACRIDEBE-UHFFFAOYSA-N 0 3 346.456 1.634 50 30 EDEAHN N#Cc1ccc(OCCNC(=O)N2CC[C@H](N3CC=CC3)C2)cc1 ZINC000101391058 204006600 /nfs/dbraw/zinc/00/66/00/204006600.db2.gz TZMVMKXBCNNLPT-INIZCTEOSA-N 0 3 326.400 1.593 50 30 EDEAHN C=CCN(Cc1cccs1)C(=O)[C@@H](C)N[C@H]1CCc2ncnn2C1 ZINC000069567520 441976819 /nfs/dbraw/zinc/97/68/19/441976819.db2.gz YOGKWYVBOZGZCL-KGLIPLIRSA-N 0 3 345.472 1.847 50 30 EDEAHN CCN(CC)CC(=O)N1CCN(c2cc(C(C)=O)ccc2C#N)CC1 ZINC000097109341 442170450 /nfs/dbraw/zinc/17/04/50/442170450.db2.gz LCQVYOPYPONJGQ-UHFFFAOYSA-N 0 3 342.443 1.751 50 30 EDEAHN CC(=O)N1CC[C@H](N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)[C@H](C)C1 ZINC000252517560 443040289 /nfs/dbraw/zinc/04/02/89/443040289.db2.gz LNDZDRPFHGQCTK-BVGQSLNGSA-N 0 3 340.427 1.510 50 30 EDEAHN C=CCn1cc(CNCCC(=O)N2CCN(C(C)C)CC2)c(C)n1 ZINC000055168237 519280142 /nfs/dbraw/zinc/28/01/42/519280142.db2.gz NMVHLWHDTHMTRE-UHFFFAOYSA-N 0 3 333.480 1.410 50 30 EDEAHN CCN(CC)CC(=O)Nc1ccc(C(C)=NNC2=NCCN2)cc1 ZINC000004105435 520582341 /nfs/dbraw/zinc/58/23/41/520582341.db2.gz TWDNQYWVCXGZKU-FYJGNVAPSA-N 0 3 330.436 1.240 50 30 EDEAHN CN(CCC(=O)N(CC#N)CC#N)Cc1cccc(OC(F)F)c1 ZINC000069442157 203002015 /nfs/dbraw/zinc/00/20/15/203002015.db2.gz DGWPIEBIKIPHPN-UHFFFAOYSA-N 0 3 336.342 1.986 50 30 EDEAHN CNC(=O)C(C#N)C(=O)[C@@H](C)Oc1ccccc1Br ZINC000102758155 441170766 /nfs/dbraw/zinc/17/07/66/441170766.db2.gz MVNVPUVBWGZZIN-RKDXNWHRSA-N 0 3 325.162 1.671 50 30 EDEAHN C#CCN1CCC(C(=O)N2CCN([C@@H](C)c3cccnc3)CC2)CC1 ZINC000071908167 441193324 /nfs/dbraw/zinc/19/33/24/441193324.db2.gz AVXGRRYELVRQOB-KRWDZBQOSA-N 0 3 340.471 1.632 50 30 EDEAHN CCC(=O)N1CC[C@H](N[C@H](C(N)=O)c2ccc(C#N)cc2)[C@@H](CC)C1 ZINC000084736213 486282372 /nfs/dbraw/zinc/28/23/72/486282372.db2.gz GPBFYKGQTWPHKJ-ZVZYQTTQSA-N 0 3 342.443 1.711 50 30 EDEAHN N#Cc1ccsc1NC(=O)CCN1CCC[C@H]1Cn1cncn1 ZINC000069595992 441985305 /nfs/dbraw/zinc/98/53/05/441985305.db2.gz BJSLJBUSVVFEFO-ZDUSSCGKSA-N 0 3 330.417 1.704 50 30 EDEAHN N#Cc1ccccc1NC(=O)CCN1CCC[C@@H](N2CCNC2=O)C1 ZINC000069703736 442016583 /nfs/dbraw/zinc/01/65/83/442016583.db2.gz JXRKMDYTXXYQSN-OAHLLOKOSA-N 0 3 341.415 1.376 50 30 EDEAHN N#CC(C(=O)CN1CCCCCCC1=O)C(=O)NC1CCCCC1 ZINC000102765864 219229253 /nfs/dbraw/zinc/22/92/53/219229253.db2.gz LTUTUFXHCNZSEQ-HNNXBMFYSA-N 0 3 333.432 1.937 50 30 EDEAHN CN(C)C(=O)CCN1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 ZINC000072273521 216097460 /nfs/dbraw/zinc/09/74/60/216097460.db2.gz ARRLVZSNKKMLNV-UHFFFAOYSA-N 0 3 343.431 1.622 50 30 EDEAHN N#Cc1ccc(OC[C@H](O)CN2CCCC[C@@H]2Cn2cncn2)cc1 ZINC000075131932 441500129 /nfs/dbraw/zinc/50/01/29/441500129.db2.gz KAHMJELXVJBJPP-IAGOWNOFSA-N 0 3 341.415 1.444 50 30 EDEAHN C[C@H](NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1 ZINC000095988124 441972473 /nfs/dbraw/zinc/97/24/73/441972473.db2.gz HWILIWPHRIWEBD-ZDUSSCGKSA-N 0 3 332.429 1.526 50 30 EDEAHN N#Cc1c(N2CCC(N3CCC[C@H]3C(N)=O)CC2)nc2ccccn12 ZINC000097082675 442163937 /nfs/dbraw/zinc/16/39/37/442163937.db2.gz ABRICNJETRJGFH-AWEZNQCLSA-N 0 3 338.415 1.124 50 30 EDEAHN N#Cc1ccc(CC(C#N)C(=O)N2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000253421245 443064603 /nfs/dbraw/zinc/06/46/03/443064603.db2.gz TYRUNRARWPJQFI-ROUUACIJSA-N 0 3 348.410 1.771 50 30 EDEAHN C=CCNC(=O)NC(=O)CN(C)[C@@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000348800196 445388931 /nfs/dbraw/zinc/38/89/31/445388931.db2.gz HBGSJMNSLGXVME-CVEARBPZSA-N 0 3 349.406 1.989 50 30 EDEAHN C=CCN(C(=O)CCN1CCCCCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000055369501 214312899 /nfs/dbraw/zinc/31/28/99/214312899.db2.gz JKQGKFBQBOPHMB-MRXNPFEDSA-N 0 3 342.505 1.844 50 30 EDEAHN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN(C)C)c1 ZINC000019938765 212087931 /nfs/dbraw/zinc/08/79/31/212087931.db2.gz FIXKZTQCWYMGBW-MRXNPFEDSA-N 0 3 332.400 1.931 50 30 EDEAHN C[C@]1([C@@H]2CCCN(CCOc3ccccc3C#N)C2)NC(=O)NC1=O ZINC000072300717 441226758 /nfs/dbraw/zinc/22/67/58/441226758.db2.gz AZVWOQCONBBDEB-RDTXWAMCSA-N 0 3 342.399 1.247 50 30 EDEAHN CNC(=O)C(C#N)C(=O)[C@H](C)Oc1cccc(Br)c1 ZINC000102708202 219223731 /nfs/dbraw/zinc/22/37/31/219223731.db2.gz WIKHGWRNVMVVJQ-KWQFWETISA-N 0 3 325.162 1.671 50 30 EDEAHN 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