smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](CS)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000022052041 527334130 /nfs/dbraw/zinc/33/41/30/527334130.db2.gz FBRCSVAGDWAZCU-ZPFDUUQYSA-N 1 0 389.547 -0.798 10 30 in-vitro GBEERO C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2csnn2)[N@H+]1C ZINC000022922460 291093377 /nfs/dbraw/zinc/09/33/77/291093377.db2.gz KFYJDTKWLPLSCF-LZWOXQAQSA-N 1 0 376.486 -0.559 10 30 biogenic GBEERO O=C(C[N+]12CCN(CC1)CC2)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000029223942 717116916 /nfs/dbraw/zinc/11/69/16/717116916.db2.gz FFWFGZFVXWMKSX-UHFFFAOYSA-N 1 0 397.496 -0.195 10 30 GBEERO O=C(C[N+]12CCN(CC1)CC2)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000029224248 717116854 /nfs/dbraw/zinc/11/68/54/717116854.db2.gz PIIKTLFPNGFCBZ-UHFFFAOYSA-N 1 0 397.496 -0.195 10 30 GBEERO O=C(C[N+]12CCN(CC1)CC2)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000029224285 717116752 /nfs/dbraw/zinc/11/67/52/717116752.db2.gz BGLQQHWDLVOAJM-UHFFFAOYSA-N 1 0 393.533 -0.193 10 30 GBEERO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[N+]23CCN(CC2)CC3)CC1 ZINC000029225301 717117540 /nfs/dbraw/zinc/11/75/40/717117540.db2.gz PGSRIECUOFOFOR-UHFFFAOYSA-N 1 0 398.509 -0.730 10 30 GBEERO C[NH+]=C(NC[C@H](C)N1CCOCC1)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261599120 637380866 /nfs/dbraw/zinc/38/08/66/637380866.db2.gz ATADMZUGVLAVBG-AWEZNQCLSA-N 1 0 375.539 -0.456 10 30 GBEERO C[NH+]=C(NC[C@@H](C)N1CCOCC1)NCC1CCN(S(C)(=O)=O)CC1 ZINC000261599121 637381359 /nfs/dbraw/zinc/38/13/59/637381359.db2.gz ATADMZUGVLAVBG-CQSZACIVSA-N 1 0 375.539 -0.456 10 30 GBEERO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCc2ncnn2C1 ZINC000262755685 637369142 /nfs/dbraw/zinc/36/91/42/637369142.db2.gz BBSJXRIGYSNXPL-GFCCVEGCSA-N 1 0 387.535 -0.864 10 30 GBEERO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@H]1CCc2ncnn2C1 ZINC000262755688 637414031 /nfs/dbraw/zinc/41/40/31/637414031.db2.gz BBSJXRIGYSNXPL-LBPRGKRZSA-N 1 0 387.535 -0.864 10 30 GBEERO CC1CC[NH+](C[C@H](O)CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000328688011 1072393862 /nfs/dbraw/zinc/39/38/62/1072393862.db2.gz ZLOKYDLKXKZDAZ-CYBMUJFWSA-N 1 0 392.460 -0.517 10 30 GBEERO CC1CC[NH+](C[C@@H](O)CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000328688012 1072393390 /nfs/dbraw/zinc/39/33/90/1072393390.db2.gz ZLOKYDLKXKZDAZ-ZDUSSCGKSA-N 1 0 392.460 -0.517 10 30 GBEERO CC[NH+]1CCN([C@H]2CCN(C(=O)NCCC(=O)N3CCN(C)CC3)C2)CC1 ZINC000329137292 1072465189 /nfs/dbraw/zinc/46/51/89/1072465189.db2.gz DDQQCUDRGQCHTI-KRWDZBQOSA-N 1 0 380.537 -0.224 10 30 GBEERO CC[NH+]1CCN([C@@H]2CCN(C(=O)NCCC(=O)N3CCN(C)CC3)C2)CC1 ZINC000329137293 1072464947 /nfs/dbraw/zinc/46/49/47/1072464947.db2.gz DDQQCUDRGQCHTI-QGZVFWFLSA-N 1 0 380.537 -0.224 10 30 GBEERO CN1CCN(C(=O)C2CCN(C([O-])=[NH+][C@H]3CCc4ncnn4C3)CC2)CC1 ZINC000329456477 1072505995 /nfs/dbraw/zinc/50/59/95/1072505995.db2.gz QCSTZMOQLVXDSL-HNNXBMFYSA-N 1 0 375.477 -0.007 10 30 GBEERO CN1CCN(C(=O)C2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)CC2)CC1 ZINC000329456478 1072505807 /nfs/dbraw/zinc/50/58/07/1072505807.db2.gz QCSTZMOQLVXDSL-OAHLLOKOSA-N 1 0 375.477 -0.007 10 30 GBEERO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483029 1073365601 /nfs/dbraw/zinc/36/56/01/1073365601.db2.gz DZKQDIUMNDICOK-RRFJBIMHSA-N 1 0 377.449 -0.630 10 30 GBEERO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483030 1073365276 /nfs/dbraw/zinc/36/52/76/1073365276.db2.gz DZKQDIUMNDICOK-SOUVJXGZSA-N 1 0 377.449 -0.630 10 30 GBEERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)C1 ZINC000329615300 1073371126 /nfs/dbraw/zinc/37/11/26/1073371126.db2.gz DDSBRRFOWMGYRV-HZPDHXFCSA-N 1 0 388.534 -0.186 10 30 GBEERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)C1 ZINC000329615302 1073371162 /nfs/dbraw/zinc/37/11/62/1073371162.db2.gz DDSBRRFOWMGYRV-JKSUJKDBSA-N 1 0 388.534 -0.186 10 30 GBEERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)NC[C@@H]3CN(C)CCO3)CC2)C1 ZINC000329660924 1073375405 /nfs/dbraw/zinc/37/54/05/1073375405.db2.gz OSKLKSURVQIHGX-QZTJIDSGSA-N 1 0 383.537 -0.042 10 30 GBEERO CC(C)[N@@H+]1CCO[C@H](CN2CCN(C(=O)NC[C@H]3CN(C)CCO3)CC2)C1 ZINC000329660925 1073375081 /nfs/dbraw/zinc/37/50/81/1073375081.db2.gz OSKLKSURVQIHGX-ZWKOTPCHSA-N 1 0 383.537 -0.042 10 30 GBEERO CO[C@H]1C[C@H](C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)N(S(C)(=O)=O)C1 ZINC000329835424 530291154 /nfs/dbraw/zinc/29/11/54/530291154.db2.gz HLJJGUCLUDHZTI-QLFBSQMISA-N 1 0 376.523 -0.125 10 30 GBEERO CO[C@H]1C[C@H](C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)N(S(C)(=O)=O)C1 ZINC000329835425 530291211 /nfs/dbraw/zinc/29/12/11/530291211.db2.gz HLJJGUCLUDHZTI-SOUVJXGZSA-N 1 0 376.523 -0.125 10 30 GBEERO