smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000053697356 1073345906 /nfs/dbraw/zinc/34/59/06/1073345906.db2.gz IOLKRNVYKYAFMW-UHFFFAOYSA-N -1 1 394.453 -0.601 20 10 GBCDMM O=C(C(=O)N1CCN(C(=O)c2c([O-])c(O)ccc2F)CC1)N1CCOCC1 ZINC000276630988 1072184204 /nfs/dbraw/zinc/18/42/04/1072184204.db2.gz WANRFPAHBHSUDZ-UHFFFAOYSA-N -1 1 381.360 -0.620 20 10 GBCDMM C[C@H](CNC(=O)C(=O)NCc1cccc(Br)c1[O-])S(N)(=O)=O ZINC000765924442 637745653 /nfs/dbraw/zinc/74/56/53/637745653.db2.gz AHQXHYUAHULCHG-SSDOTTSWSA-N -1 1 394.247 -0.436 20 10 GBCDMM C[C@@H](CNC(=O)C(=O)NCc1cccc(Br)c1[O-])S(N)(=O)=O ZINC000765924754 637745819 /nfs/dbraw/zinc/74/58/19/637745819.db2.gz AHQXHYUAHULCHG-ZETCQYMHSA-N -1 1 394.247 -0.436 20 10 GBCDMM CNS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1 ZINC000797431318 637902365 /nfs/dbraw/zinc/90/23/65/637902365.db2.gz LSTHGMOPCOKTPY-UHFFFAOYSA-N -1 1 387.443 -0.199 20 10 GBCDMM COc1ccc(N2CCN(C(=O)Cn3cnc(-c4nn[n-]n4)n3)CC2)cc1F ZINC000821831681 607222286 /nfs/dbraw/zinc/22/22/86/607222286.db2.gz IXMKRCZBFFYGFQ-UHFFFAOYSA-N -1 1 387.379 -0.045 20 10 GBCDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)NCc1ccc(N2CCC(CO)CC2)cc1 ZINC000823131658 607218382 /nfs/dbraw/zinc/21/83/82/607218382.db2.gz LIFDHRMPTAJYDI-UHFFFAOYSA-N -1 1 397.443 -0.017 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)CN3CCOC[C@H]3C(=O)[O-])CC2)cc1 ZINC000846225491 955698538 /nfs/dbraw/zinc/69/85/38/955698538.db2.gz NOOXDGAXTQAZOT-AEFFLSMTSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)CN3CCOC[C@@H]3C(=O)[O-])CC2)cc1 ZINC000846225493 955699318 /nfs/dbraw/zinc/69/93/18/955699318.db2.gz NOOXDGAXTQAZOT-FUHWJXTLSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)CN3CCOC[C@@H]3C(=O)[O-])CC2)cc1 ZINC000846225494 955700456 /nfs/dbraw/zinc/70/04/56/955700456.db2.gz NOOXDGAXTQAZOT-SJLPKXTDSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)CN3CCOC[C@H]3C(=O)[O-])CC2)cc1 ZINC000846225496 955700405 /nfs/dbraw/zinc/70/04/05/955700405.db2.gz NOOXDGAXTQAZOT-WMZOPIPTSA-N -1 1 379.457 -0.037 20 10 GBCDMM CS(C)(=O)=NS(=O)(=O)N1CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000863921868 638257858 /nfs/dbraw/zinc/25/78/58/638257858.db2.gz NKJWCYGVEACMPM-UHFFFAOYSA-N -1 1 395.434 -0.033 20 10 GBCDMM COCCN1C(=O)C(=CNc2cccc(S(N)(=O)=O)c2)C(=O)[N-]C1=S ZINC000920974128 637557785 /nfs/dbraw/zinc/55/77/85/637557785.db2.gz BCEZMFNVJBCBAQ-DHZHZOJOSA-N -1 1 384.439 -0.481 20 10 GBCDMM COCCN1C(=O)/C(=C/NNS(=O)(=O)c2ccccc2)C(=O)[N-]C1=S ZINC000920976270 637557772 /nfs/dbraw/zinc/55/77/72/637557772.db2.gz UMZPALSJVQRHEL-PKNBQFBNSA-N -1 1 384.439 -0.757 20 10 GBCDMM COCCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)[N-]C1=S ZINC000920976862 637557641 /nfs/dbraw/zinc/55/76/41/637557641.db2.gz YZPHOOAFQFKGKL-DHZHZOJOSA-N -1 1 384.439 -0.481 20 10 GBCDMM COCCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)[N-]C1=S ZINC000920976864 637557820 /nfs/dbraw/zinc/55/78/20/637557820.db2.gz YZPHOOAFQFKGKL-FLIBITNWSA-N -1 1 384.439 -0.481 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)CN3CCO[C@H](C(=O)[O-])C3)CC2)cc1 ZINC001326568766 961110813 /nfs/dbraw/zinc/11/08/13/961110813.db2.gz VJXTVXBHDFWWHY-AEFFLSMTSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)CN3CCO[C@@H](C(=O)[O-])C3)CC2)cc1 ZINC001326568767 961111590 /nfs/dbraw/zinc/11/15/90/961111590.db2.gz VJXTVXBHDFWWHY-FUHWJXTLSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)CN3CCO[C@@H](C(=O)[O-])C3)CC2)cc1 ZINC001326568768 961111102 /nfs/dbraw/zinc/11/11/02/961111102.db2.gz VJXTVXBHDFWWHY-SJLPKXTDSA-N -1 1 379.457 -0.037 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)CN3CCO[C@H](C(=O)[O-])C3)CC2)cc1 ZINC001326568769 961110050 /nfs/dbraw/zinc/11/00/50/961110050.db2.gz VJXTVXBHDFWWHY-WMZOPIPTSA-N -1 1 379.457 -0.037 20 10 GBCDMM CC(=O)N[C@H](C)C(=O)NCCC1=CCN(c2cncc(-c3nn[n-]n3)n2)CC1 ZINC001573484450 946216740 /nfs/dbraw/zinc/21/67/40/946216740.db2.gz LSOAFUXBBAPXPA-LLVKDONJSA-N -1 1 385.432 -0.176 20 10 GBCDMM CC(=O)N[C@H](C)C(=O)NCCC1=CCN(c2cncc(-c3nnn[n-]3)n2)CC1 ZINC001573484450 946216728 /nfs/dbraw/zinc/21/67/28/946216728.db2.gz LSOAFUXBBAPXPA-LLVKDONJSA-N -1 1 385.432 -0.176 20 10 GBCDMM CC(=O)N[C@@H](C)C(=O)NCCC1=CCN(c2cncc(-c3nn[n-]n3)n2)CC1 ZINC001573484454 946218811 /nfs/dbraw/zinc/21/88/11/946218811.db2.gz LSOAFUXBBAPXPA-NSHDSACASA-N -1 1 385.432 -0.176 20 10 GBCDMM CC(=O)N[C@@H](C)C(=O)NCCC1=CCN(c2cncc(-c3nnn[n-]3)n2)CC1 ZINC001573484454 946218803 /nfs/dbraw/zinc/21/88/03/946218803.db2.gz LSOAFUXBBAPXPA-NSHDSACASA-N -1 1 385.432 -0.176 20 10 GBCDMM CC(C)(C(N)=O)C(=O)NCCC1=CCN(c2ccnc(-c3nn[n-]n3)n2)CC1 ZINC001573787795 949186459 /nfs/dbraw/zinc/18/64/59/949186459.db2.gz AQWWXIFFYLFSCK-UHFFFAOYSA-N -1 1 385.432 -0.189 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)CN3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585535 993608304 /nfs/dbraw/zinc/60/83/04/993608304.db2.gz UOVPUVMRSHVVGK-NUJGCVRESA-N -1 1 379.457 -0.302 20 10 GBCDMM COc1ccc(N2CCN(C[C@@H](O)C[N@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585535 993608301 /nfs/dbraw/zinc/60/83/01/993608301.db2.gz UOVPUVMRSHVVGK-NUJGCVRESA-N -1 1 379.457 -0.302 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)CN3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585624 993609260 /nfs/dbraw/zinc/60/92/60/993609260.db2.gz UOVPUVMRSHVVGK-RYRKJORJSA-N -1 1 379.457 -0.302 20 10 GBCDMM COc1ccc(N2CCN(C[C@H](O)C[N@H+]3C[C@H](O)C[C@H]3C(=O)[O-])CC2)cc1 ZINC001599585624 993609256 /nfs/dbraw/zinc/60/92/56/993609256.db2.gz UOVPUVMRSHVVGK-RYRKJORJSA-N -1 1 379.457 -0.302 20 10 GBCDMM CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1c(F)ccc(O)c1[O-])C2 ZINC001641467844 1071273317 /nfs/dbraw/zinc/27/33/17/1071273317.db2.gz JSBOPTPBSGTOCZ-UHFFFAOYSA-N -1 1 379.348 -0.661 20 10 GBCDMM NC(=O)C1CCN(c2ccc(CNC(=O)CCn3cc[n-]c(=O)c3=O)cc2)CC1 ZINC001644863794 1071399546 /nfs/dbraw/zinc/39/95/46/1071399546.db2.gz SWHDHTJROJCJGW-UHFFFAOYSA-N -1 1 399.451 -0.055 20 10 GBCDMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(N3CCC(O)CC3)cc2)c(=O)[nH]c1=O ZINC001656146609 1071604485 /nfs/dbraw/zinc/60/44/85/1071604485.db2.gz XIHXAWFYAWVXIH-UHFFFAOYSA-N -1 1 394.453 -0.075 20 10 GBCDMM Cn1cc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)c(=O)[nH]c1=O ZINC001661001383 1071649336 /nfs/dbraw/zinc/64/93/36/1071649336.db2.gz MNDVBDHRZWZAAF-UHFFFAOYSA-N -1 1 380.426 -0.199 20 10 GBCDMM