smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(NCCC[NH+]1CCN(Cc2ccccc2)CC1)=[NH+]C ZINC000195529772 416326800 /nfs/dbraw/zinc/32/68/00/416326800.db2.gz JTDFJTMVKKWDQP-UHFFFAOYSA-N 2 1 303.454 0.989 50 30 DCEAMP C[N@H+](CC(=O)N[C@](C)(C#N)C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069628256 522496185 /nfs/dbraw/zinc/49/61/85/522496185.db2.gz WFARXDIMZSTCAT-QGZVFWFLSA-N 2 1 322.453 0.431 50 30 DCEAMP C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(=O)N(CC[NH+](C)C)CC1 ZINC000584884446 396631564 /nfs/dbraw/zinc/63/15/64/396631564.db2.gz UDHNYUPJBYEWNA-HNNXBMFYSA-N 2 1 322.453 0.259 50 30 DCEAMP C=CCn1nc(C(=O)NC[C@@H]2CC[N@H+](CC)C2)c2c1CC[NH2+]C2 ZINC000299760809 416064538 /nfs/dbraw/zinc/06/45/38/416064538.db2.gz RJSPWQWDVJUNGF-ZDUSSCGKSA-N 2 1 317.437 0.786 50 30 DCEAMP COCCOCCCNC(NC[C@H]1CCC[N@H+]1C)=[NH+]C1CC1 ZINC000076016564 396192281 /nfs/dbraw/zinc/19/22/81/396192281.db2.gz HFKQUWONYPDSOZ-OAHLLOKOSA-N 2 1 312.458 0.831 50 30 DCEAMP CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CCC[N@H+](CCOC)C1 ZINC000088958900 520204278 /nfs/dbraw/zinc/20/42/78/520204278.db2.gz PZXCLONWFYBQHH-CYBMUJFWSA-N 2 1 324.429 0.544 50 30 DCEAMP CC[NH+]=C(NCc1noc(C)n1)N[C@@H]1CCC[N@@H+](CCOC)C1 ZINC000088958900 520204287 /nfs/dbraw/zinc/20/42/87/520204287.db2.gz PZXCLONWFYBQHH-CYBMUJFWSA-N 2 1 324.429 0.544 50 30 DCEAMP CC[NH+]=C(NCc1noc(C)n1)N[C@H]1CCC[N@H+](CCOC)C1 ZINC000088958902 520203414 /nfs/dbraw/zinc/20/34/14/520203414.db2.gz PZXCLONWFYBQHH-ZDUSSCGKSA-N 2 1 324.429 0.544 50 30 DCEAMP CC[NH+]=C(NCc1noc(C)n1)N[C@H]1CCC[N@@H+](CCOC)C1 ZINC000088958902 520203423 /nfs/dbraw/zinc/20/34/23/520203423.db2.gz PZXCLONWFYBQHH-ZDUSSCGKSA-N 2 1 324.429 0.544 50 30 DCEAMP C[NH+]1CCN([C@H]2CC[N@H+](Cc3ccc(C#CCO)s3)C2)CC1 ZINC000097515051 395758479 /nfs/dbraw/zinc/75/84/79/395758479.db2.gz PVJBFSQYENLDBZ-HNNXBMFYSA-N 2 1 319.474 0.914 50 30 DCEAMP C[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccc(C#CCO)s3)C2)CC1 ZINC000097515051 395758481 /nfs/dbraw/zinc/75/84/81/395758481.db2.gz PVJBFSQYENLDBZ-HNNXBMFYSA-N 2 1 319.474 0.914 50 30 DCEAMP COCC[NH+]=C(NCCC[NH+]1CCOCC1)NCCSC ZINC000072271821 396129163 /nfs/dbraw/zinc/12/91/63/396129163.db2.gz GTQRNOAKBPKESZ-UHFFFAOYSA-N 2 1 318.487 0.253 50 30 DCEAMP CN1CCc2c(C#N)c(N3CC[NH+](C)CC3)n3cnnc3c2C1 ZINC000013735956 415149952 /nfs/dbraw/zinc/14/99/52/415149952.db2.gz DXHKNZYSUYWLGT-UHFFFAOYSA-N 2 1 311.393 0.341 50 30 DCEAMP COCCNC(=[NH2+])NCc1ccccc1C[NH+]1CCOCC1 ZINC000058111852 184076023 /nfs/dbraw/zinc/07/60/23/184076023.db2.gz WVIKMHOTFOMKIO-UHFFFAOYSA-N 2 1 306.410 0.570 50 30 DCEAMP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(C#CCO)s3)C2)CC1 ZINC000097515050 395758551 /nfs/dbraw/zinc/75/85/51/395758551.db2.gz PVJBFSQYENLDBZ-OAHLLOKOSA-N 2 1 319.474 0.914 50 30 DCEAMP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(C#CCO)s3)C2)CC1 ZINC000097515050 395758552 /nfs/dbraw/zinc/75/85/52/395758552.db2.gz PVJBFSQYENLDBZ-OAHLLOKOSA-N 2 1 319.474 0.914 50 30 DCEAMP C=CC[NH+]1CCC[C@H]1C(=O)N1CCC2(CC1)C[N@H+](C)CCN2C ZINC000067755229 396032414 /nfs/dbraw/zinc/03/24/14/396032414.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)C[NH+](C)CCN2C ZINC000067755229 396032417 /nfs/dbraw/zinc/03/24/17/396032417.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)C[NH+](C)CCN2C ZINC000067755229 396032420 /nfs/dbraw/zinc/03/24/20/396032420.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[NH+]1CCC[C@H]1C(=O)N1CCC2(CC1)CN(C)CC[N@@H+]2C ZINC000067755229 396032422 /nfs/dbraw/zinc/03/24/22/396032422.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[NH+]1CCC[C@H]1C(=O)N1CCC2(CC1)CN(C)CC[N@H+]2C ZINC000067755229 396032425 /nfs/dbraw/zinc/03/24/25/396032425.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)CN(C)CC[NH+]2C ZINC000067755229 396032428 /nfs/dbraw/zinc/03/24/28/396032428.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)CN(C)CC[NH+]2C ZINC000067755229 396032429 /nfs/dbraw/zinc/03/24/29/396032429.db2.gz CTBKLWJZIWSUSC-INIZCTEOSA-N 2 1 320.481 0.875 50 30 DCEAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N(C)C(C)(C)C#N)CC1 ZINC000075603074 396182641 /nfs/dbraw/zinc/18/26/41/396182641.db2.gz BWNNMIJGSWQVMB-CQSZACIVSA-N 2 1 324.469 0.772 50 30 DCEAMP C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000820478085 758141188 /nfs/dbraw/zinc/14/11/88/758141188.db2.gz SROXHTFRAXYMNY-INIZCTEOSA-N 2 1 307.438 0.960 50 30 DCEAMP COCCOCCCNC(NC[C@@H]1CCC[N@H+]1C)=[NH+]C1CC1 ZINC000076016566 396192018 /nfs/dbraw/zinc/19/20/18/396192018.db2.gz HFKQUWONYPDSOZ-HNNXBMFYSA-N 2 1 312.458 0.831 50 30 DCEAMP COC[C@H](C)NC(=[NH2+])NCc1cccnc1N1CC[NH+](C)CC1 ZINC000071847263 396118612 /nfs/dbraw/zinc/11/86/12/396118612.db2.gz XOVIJEGQZHLGFG-ZDUSSCGKSA-N 2 1 320.441 0.273 50 30 DCEAMP C=CC[NH+]1CCC[C@@H]1C(=O)N1CCC2(CC1)C[N@H+](C)CCN2C ZINC000106726852 415645266 /nfs/dbraw/zinc/64/52/66/415645266.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)C[NH+](C)CCN2C ZINC000106726852 415645274 /nfs/dbraw/zinc/64/52/74/415645274.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)C[NH+](C)CCN2C ZINC000106726852 415645279 /nfs/dbraw/zinc/64/52/79/415645279.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[NH+]1CCC[C@@H]1C(=O)N1CCC2(CC1)CN(C)CC[N@@H+]2C ZINC000106726852 415645283 /nfs/dbraw/zinc/64/52/83/415645283.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[NH+]1CCC[C@@H]1C(=O)N1CCC2(CC1)CN(C)CC[N@H+]2C ZINC000106726852 415645288 /nfs/dbraw/zinc/64/52/88/415645288.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)CN(C)CC[NH+]2C ZINC000106726852 415645293 /nfs/dbraw/zinc/64/52/93/415645293.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)CN(C)CC[NH+]2C ZINC000106726852 415645299 /nfs/dbraw/zinc/64/52/99/415645299.db2.gz CTBKLWJZIWSUSC-MRXNPFEDSA-N 2 1 320.481 0.875 50 30 DCEAMP CC[NH+]=C(NCC[NH+]1CCC(OC)CC1)NCc1cnn(C)c1 ZINC000095974957 415569709 /nfs/dbraw/zinc/56/97/09/415569709.db2.gz VAHBPOXJKVXCAK-UHFFFAOYSA-N 2 1 322.457 0.586 50 30 DCEAMP CC(C)C[N@H+]1CCO[C@H](CNC(=[NH2+])NCCc2ccccn2)C1 ZINC000072272408 396129206 /nfs/dbraw/zinc/12/92/06/396129206.db2.gz FHRXWAKEDJOUSO-MRXNPFEDSA-N 2 1 319.453 0.885 50 30 DCEAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CC(=O)N(C)C(C)(C)C#N)CC1 ZINC000075603072 396182680 /nfs/dbraw/zinc/18/26/80/396182680.db2.gz BWNNMIJGSWQVMB-AWEZNQCLSA-N 2 1 324.469 0.772 50 30 DCEAMP CC(C)C[N@H+]1CCO[C@@H](CNC(=[NH2+])NCCc2ccccn2)C1 ZINC000072272409 396129004 /nfs/dbraw/zinc/12/90/04/396129004.db2.gz FHRXWAKEDJOUSO-INIZCTEOSA-N 2 1 319.453 0.885 50 30 DCEAMP CN(CCC[NH+](C)C)CCC[N@@H+](C)CCCNC(=O)/C=N\O ZINC000004996921 395682646 /nfs/dbraw/zinc/68/26/46/395682646.db2.gz PURLMGIPJHBORD-VKAVYKQESA-N 2 1 315.462 0.158 50 30 DCEAMP COC[C@@H](C)NC(=[NH2+])NCc1cccnc1N1CC[NH+](C)CC1 ZINC000071847264 396118962 /nfs/dbraw/zinc/11/89/62/396118962.db2.gz XOVIJEGQZHLGFG-CYBMUJFWSA-N 2 1 320.441 0.273 50 30 DCEAMP C=CCn1nc(C(=O)NC[C@H]2CC[N@H+](CC)C2)c2c1CC[NH2+]C2 ZINC000299760802 416064948 /nfs/dbraw/zinc/06/49/48/416064948.db2.gz RJSPWQWDVJUNGF-CYBMUJFWSA-N 2 1 317.437 0.786 50 30 DCEAMP C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069628260 522494568 /nfs/dbraw/zinc/49/45/68/522494568.db2.gz WFARXDIMZSTCAT-KRWDZBQOSA-N 2 1 322.453 0.431 50 30 DCEAMP C[NH+](C)C[C@@H]1CC[N@@H+](Cc2cc(C#CCO)cs2)C[C@H]1O ZINC000584888624 396633512 /nfs/dbraw/zinc/63/35/12/396633512.db2.gz IRBIKODZVMNDML-GOEBONIOSA-N 2 1 308.447 0.836 50 30 DCEAMP