smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(C)cnc(CN2CCC(N(C)C(=O)CCn3cc(C#N)c(=O)[n-]c3=O)CC2)c1C ZINC001464873803 1067679765 /nfs/dbraw/zinc/67/97/65/1067679765.db2.gz SFWLPWLMIDRSLQ-UHFFFAOYSA-N -1 1 454.531 1.354 20 30 JDEDMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)cc2)cc1 ZINC001472192887 1068966992 /nfs/dbraw/zinc/96/69/92/1068966992.db2.gz YHWNNGVMNRGNRS-HRAATJIYSA-N -1 1 475.548 1.506 20 30 JDEDMM C=CCNC(=O)Cn1c(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)nnc1[C@]1(OCC)CCOC1 ZINC001508098341 1072893159 /nfs/dbraw/zinc/89/31/59/1072893159.db2.gz OKXVFFIILPOJNR-FQEVSTJZSA-N -1 1 488.511 1.127 20 30 JDEDMM N#Cc1ccc(CN2CC[C@@H]([N-]S(=O)(=O)c3ccc(Br)nc3F)C2=O)cc1 ZINC001475262286 1069417588 /nfs/dbraw/zinc/41/75/88/1069417588.db2.gz XLQQJRZPUZZGME-CYBMUJFWSA-N -1 1 453.293 1.934 20 30 JDEDMM N#Cc1ccc(CN2CC[C@H]([N-]S(=O)(=O)c3ccc(Br)nc3F)C2=O)cc1 ZINC001475262288 1069417663 /nfs/dbraw/zinc/41/76/63/1069417663.db2.gz XLQQJRZPUZZGME-ZDUSSCGKSA-N -1 1 453.293 1.934 20 30 JDEDMM CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCC(O)(c2nn[n-]n2)CC1 ZINC001467456644 1068018843 /nfs/dbraw/zinc/01/88/43/1068018843.db2.gz PLOKLQUDFFVLAR-UHFFFAOYSA-N -1 1 451.281 1.122 20 30 JDEDMM C=CCn1cc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nn1 ZINC001469215487 1068465150 /nfs/dbraw/zinc/46/51/50/1068465150.db2.gz BMTIIIJZHSXSEL-UHFFFAOYSA-N -1 1 455.496 1.966 20 30 JDEDMM C[C@@H]1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001470033694 1068672933 /nfs/dbraw/zinc/67/29/33/1068672933.db2.gz SOMGCAPZIAXQJO-XYPHTWIQSA-N -1 1 451.449 1.758 20 30 JDEDMM C[C@@H]1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001470033693 1068672997 /nfs/dbraw/zinc/67/29/97/1068672997.db2.gz SOMGCAPZIAXQJO-COXVUDFISA-N -1 1 451.449 1.758 20 30 JDEDMM Cc1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC001472191513 1068966445 /nfs/dbraw/zinc/96/64/45/1068966445.db2.gz GJLWQDDRIXIXOG-HRAATJIYSA-N -1 1 477.539 1.945 20 30 JDEDMM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)c(F)c1 ZINC001474961513 1069320088 /nfs/dbraw/zinc/32/00/88/1069320088.db2.gz UVRPZKXXVVHMSJ-KRWDZBQOSA-N -1 1 452.533 1.596 20 30 JDEDMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 ZINC001472035377 1068944450 /nfs/dbraw/zinc/94/44/50/1068944450.db2.gz IDBDMAKTFDKWHN-BTYIYWSLSA-N -1 1 477.539 1.945 20 30 JDEDMM N#Cc1ncn(CC[N-]S(=O)(=O)c2c(Br)cc(F)cc2Br)n1 ZINC001475277871 1069422786 /nfs/dbraw/zinc/42/27/86/1069422786.db2.gz YYBRPMFAMNQYJY-UHFFFAOYSA-N -1 1 453.091 1.792 20 30 JDEDMM CCOCc1nnc(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001503056162 1071010949 /nfs/dbraw/zinc/01/09/49/1071010949.db2.gz AXAMVZDJMHOMBL-ZCXUNETKSA-N -1 1 499.494 1.236 20 30 JDEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC[C@H](Nc2ccc(C#N)cn2)C1 ZINC001471983901 1068937354 /nfs/dbraw/zinc/93/73/54/1068937354.db2.gz KRJRYPKKTBGEDW-SFHVURJKSA-N -1 1 451.531 1.630 20 30 JDEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]CCS(=O)(=O)NCC2CCC2)cc1Br ZINC001474936105 1069309643 /nfs/dbraw/zinc/30/96/43/1069309643.db2.gz OOYPEPXTGMAZFC-UHFFFAOYSA-N -1 1 454.343 1.458 20 30 JDEDMM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)c(F)c1 ZINC001474961514 1069319987 /nfs/dbraw/zinc/31/99/87/1069319987.db2.gz UVRPZKXXVVHMSJ-QGZVFWFLSA-N -1 1 452.533 1.596 20 30 JDEDMM N#Cc1cn(CCNC(=O)N[C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c(=O)[n-]c1=O ZINC001477909455 1069875268 /nfs/dbraw/zinc/87/52/68/1069875268.db2.gz UYCZVMMWJCJNQG-INIZCTEOSA-N -1 1 450.421 1.413 20 30 JDEDMM CCOCc1nnc(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)n1CCNC(=O)C1N=CC=CC1=O ZINC001503056159 1071011196 /nfs/dbraw/zinc/01/11/96/1071011196.db2.gz AXAMVZDJMHOMBL-ISLYRVAYSA-N -1 1 499.494 1.236 20 30 JDEDMM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)NCC(=O)NCC#N)c2)cc1 ZINC001467837937 1068073493 /nfs/dbraw/zinc/07/34/93/1068073493.db2.gz VYHFOOSRMBAHMM-UHFFFAOYSA-N -1 1 450.904 1.909 20 30 JDEDMM N#Cc1ccc(NCCNS(=O)(=O)c2ccc(CCC[N-]C(=O)C(F)(F)F)cc2)nc1 ZINC001474827601 1069274402 /nfs/dbraw/zinc/27/44/02/1069274402.db2.gz YAGFCSQHPMTLPH-UHFFFAOYSA-N -1 1 455.462 1.955 20 30 JDEDMM C=CCS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001508137641 1072911849 /nfs/dbraw/zinc/91/18/49/1072911849.db2.gz OTAHQBDUIGXDEW-UHFFFAOYSA-N -1 1 486.520 1.836 20 30 JDEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]CCS(=O)(=O)CC(F)(F)F)cc1Br ZINC001475469503 1069473550 /nfs/dbraw/zinc/47/35/50/1069473550.db2.gz YDCXAPFGANWZKQ-UHFFFAOYSA-N -1 1 453.233 1.715 20 30 JDEDMM C#CCN1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1 ZINC001465278682 1067771255 /nfs/dbraw/zinc/77/12/55/1067771255.db2.gz VDXGBHCWAXCPOE-UHFFFAOYSA-N -1 1 453.524 1.850 20 30 JDEDMM N#Cc1cccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@@]2(O)CCOC2)c1 ZINC001505314382 1072480659 /nfs/dbraw/zinc/48/06/59/1072480659.db2.gz YNNKXJOQMAKHPB-NRFANRHFSA-N -1 1 478.475 1.863 20 30 JDEDMM N#Cc1cccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@]2(O)CCOC2)c1 ZINC001505314383 1072480814 /nfs/dbraw/zinc/48/08/14/1072480814.db2.gz YNNKXJOQMAKHPB-OAQYLSRUSA-N -1 1 478.475 1.863 20 30 JDEDMM C=CCNC(=O)Cn1c(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)nnc1[C@@]1(OCC)CCOC1 ZINC001508098346 1072893196 /nfs/dbraw/zinc/89/31/96/1072893196.db2.gz OKXVFFIILPOJNR-HXUWFJFHSA-N -1 1 488.511 1.127 20 30 JDEDMM C=CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001508136295 1072909328 /nfs/dbraw/zinc/90/93/28/1072909328.db2.gz DOOYSVSTTCEOTQ-UHFFFAOYSA-N -1 1 486.520 1.836 20 30 JDEDMM N#CCN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC001465277431 1067770718 /nfs/dbraw/zinc/77/07/18/1067770718.db2.gz ZTSHNPOCBRKRTB-UHFFFAOYSA-N -1 1 456.524 1.930 20 30 JDEDMM N#C[C@@]12CN(C(=O)c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3)C[C@H]1CS(=O)(=O)C2 ZINC001472035167 1068944478 /nfs/dbraw/zinc/94/44/78/1068944478.db2.gz DTWYARHKEXBXRD-YWZLYKJASA-N -1 1 463.512 1.637 20 30 JDEDMM N#Cc1cn(CCNC(=O)N[C@@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c(=O)[n-]c1=O ZINC001477909461 1069875133 /nfs/dbraw/zinc/87/51/33/1069875133.db2.gz UYCZVMMWJCJNQG-MRXNPFEDSA-N -1 1 450.421 1.413 20 30 JDEDMM N#Cc1cccc(O[N-]C(=O)CCn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)c1 ZINC001471085560 1068834169 /nfs/dbraw/zinc/83/41/69/1068834169.db2.gz HEKPCMZGQFRPNZ-UHFFFAOYSA-N -1 1 456.480 1.751 20 30 JDEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCC[C@@H](Nc2ccc(C#N)cn2)C1 ZINC001471983900 1068937171 /nfs/dbraw/zinc/93/71/71/1068937171.db2.gz KRJRYPKKTBGEDW-GOSISDBHSA-N -1 1 451.531 1.630 20 30 JDEDMM C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001508140551 1072914925 /nfs/dbraw/zinc/91/49/25/1072914925.db2.gz IXDHVBMNGPSJMH-HNNXBMFYSA-N -1 1 479.525 1.278 20 30 JDEDMM C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001508140557 1072914997 /nfs/dbraw/zinc/91/49/97/1072914997.db2.gz IXDHVBMNGPSJMH-OAHLLOKOSA-N -1 1 479.525 1.278 20 30 JDEDMM