smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2csnn2)[N@@H+]1C ZINC000022922460 291093379 /nfs/dbraw/zinc/09/33/79/291093379.db2.gz KFYJDTKWLPLSCF-LZWOXQAQSA-N 1 1 376.486 -0.559 10 30 biogenic GBEEMO C#CCOC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677426 518313454 /nfs/dbraw/zinc/31/34/54/518313454.db2.gz QTWZALSOVLHEBA-MRXNPFEDSA-N 1 1 376.457 -0.057 10 30 GBEEMO C#CCOC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCC3CC3)co2)CC1 ZINC000034677427 518305635 /nfs/dbraw/zinc/30/56/35/518305635.db2.gz QTWZALSOVLHEBA-INIZCTEOSA-N 1 1 376.457 -0.057 10 30 GBEEMO Cc1cnn(C[C@@H]2CN(C(=O)NCCC(=O)N3CC[NH+](C)CC3)CCO2)c1 ZINC000329234944 1073356719 /nfs/dbraw/zinc/35/67/19/1073356719.db2.gz IFERCMOMLAXNIM-INIZCTEOSA-N 1 1 378.477 -0.030 10 30 GBEEMO Cc1cnn(C[C@H]2CN(C(=O)NCCC(=O)N3CC[NH+](C)CC3)CCO2)c1 ZINC000329234945 1073356736 /nfs/dbraw/zinc/35/67/36/1073356736.db2.gz IFERCMOMLAXNIM-MRXNPFEDSA-N 1 1 378.477 -0.030 10 30 GBEEMO C[NH+]1CCN(C(=O)C2CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)CC2)CC1 ZINC000329252243 1073357385 /nfs/dbraw/zinc/35/73/85/1073357385.db2.gz BWCXUZUHZLTSNK-JKSUJKDBSA-N 1 1 391.476 -0.382 10 30 GBEEMO C[NH+]1CCN(C(=O)C2CCN(C([O-])=[NH+][C@H]3CCc4ncnn4C3)CC2)CC1 ZINC000329456477 1072506020 /nfs/dbraw/zinc/50/60/20/1072506020.db2.gz QCSTZMOQLVXDSL-HNNXBMFYSA-N 1 1 375.477 -0.007 10 30 GBEEMO C[NH+]1CCN(C(=O)C2CCN(C([O-])=[NH+][C@@H]3CCc4ncnn4C3)CC2)CC1 ZINC000329456478 1072505823 /nfs/dbraw/zinc/50/58/23/1072505823.db2.gz QCSTZMOQLVXDSL-OAHLLOKOSA-N 1 1 375.477 -0.007 10 30 GBEEMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483029 1073365627 /nfs/dbraw/zinc/36/56/27/1073365627.db2.gz DZKQDIUMNDICOK-RRFJBIMHSA-N 1 1 377.449 -0.630 10 30 GBEEMO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483029 1073365617 /nfs/dbraw/zinc/36/56/17/1073365617.db2.gz DZKQDIUMNDICOK-RRFJBIMHSA-N 1 1 377.449 -0.630 10 30 GBEEMO C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483029 1073365607 /nfs/dbraw/zinc/36/56/07/1073365607.db2.gz DZKQDIUMNDICOK-RRFJBIMHSA-N 1 1 377.449 -0.630 10 30 GBEEMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483030 1073365301 /nfs/dbraw/zinc/36/53/01/1073365301.db2.gz DZKQDIUMNDICOK-SOUVJXGZSA-N 1 1 377.449 -0.630 10 30 GBEEMO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483030 1073365292 /nfs/dbraw/zinc/36/52/92/1073365292.db2.gz DZKQDIUMNDICOK-SOUVJXGZSA-N 1 1 377.449 -0.630 10 30 GBEEMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CC1 ZINC000329483030 1073365285 /nfs/dbraw/zinc/36/52/85/1073365285.db2.gz DZKQDIUMNDICOK-SOUVJXGZSA-N 1 1 377.449 -0.630 10 30 GBEEMO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)C1 ZINC000329615300 1073371135 /nfs/dbraw/zinc/37/11/35/1073371135.db2.gz DDSBRRFOWMGYRV-HZPDHXFCSA-N 1 1 388.534 -0.186 10 30 GBEEMO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)C1 ZINC000329615302 1073371167 /nfs/dbraw/zinc/37/11/67/1073371167.db2.gz DDSBRRFOWMGYRV-JKSUJKDBSA-N 1 1 388.534 -0.186 10 30 GBEEMO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)NC[C@@H]3CN(C)CCO3)CC2)C1 ZINC000329660924 1073375412 /nfs/dbraw/zinc/37/54/12/1073375412.db2.gz OSKLKSURVQIHGX-QZTJIDSGSA-N 1 1 383.537 -0.042 10 30 GBEEMO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)NC[C@H]3CN(C)CCO3)CC2)C1 ZINC000329660925 1073375091 /nfs/dbraw/zinc/37/50/91/1073375091.db2.gz OSKLKSURVQIHGX-ZWKOTPCHSA-N 1 1 383.537 -0.042 10 30 GBEEMO Cc1noc(CN2CCN(C(=O)NC3CC[NH+](CC(=O)N(C)C)CC3)CC2)n1 ZINC000329663533 1072529241 /nfs/dbraw/zinc/52/92/41/1072529241.db2.gz JLKORBYEJFMMML-UHFFFAOYSA-N 1 1 393.492 -0.038 10 30 GBEEMO CO[C@H]1C[C@H](C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)N(S(C)(=O)=O)C1 ZINC000329835424 530291157 /nfs/dbraw/zinc/29/11/57/530291157.db2.gz HLJJGUCLUDHZTI-QLFBSQMISA-N 1 1 376.523 -0.125 10 30 GBEEMO CO[C@H]1C[C@H](C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)N(S(C)(=O)=O)C1 ZINC000329835425 530291212 /nfs/dbraw/zinc/29/12/12/530291212.db2.gz HLJJGUCLUDHZTI-SOUVJXGZSA-N 1 1 376.523 -0.125 10 30 GBEEMO C[N@H+]1CCO[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265537 1073593547 /nfs/dbraw/zinc/59/35/47/1073593547.db2.gz RWZCYVPKFICNEI-HNNXBMFYSA-N 1 1 378.454 -0.278 10 30 GBEEMO C[N@@H+]1CCO[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265537 1073593541 /nfs/dbraw/zinc/59/35/41/1073593541.db2.gz RWZCYVPKFICNEI-HNNXBMFYSA-N 1 1 378.454 -0.278 10 30 GBEEMO C[N@H+]1CCO[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265539 1073593873 /nfs/dbraw/zinc/59/38/73/1073593873.db2.gz RWZCYVPKFICNEI-OAHLLOKOSA-N 1 1 378.454 -0.278 10 30 GBEEMO C[N@@H+]1CCO[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000408265539 1073593865 /nfs/dbraw/zinc/59/38/65/1073593865.db2.gz RWZCYVPKFICNEI-OAHLLOKOSA-N 1 1 378.454 -0.278 10 30 GBEEMO C[NH+]1CCN(OC(=O)[C@@H]2[C@@H]3NCCN[C@@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815577 529775486 /nfs/dbraw/zinc/77/54/86/529775486.db2.gz RAPWYIXFYADGMW-ILXRZTDVSA-N 1 1 393.855 -0.899 10 30 GBEEMO C[NH+]1CCN(OC(=O)[C@@H]2[C@@H]3NCCN[C@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815578 529775532 /nfs/dbraw/zinc/77/55/32/529775532.db2.gz RAPWYIXFYADGMW-KFWWJZLASA-N 1 1 393.855 -0.899 10 30 GBEEMO C[NH+]1CCN(OC(=O)[C@@H]2[C@H]3NCCN[C@@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815579 529775544 /nfs/dbraw/zinc/77/55/44/529775544.db2.gz RAPWYIXFYADGMW-KKUMJFAQSA-N 1 1 393.855 -0.899 10 30 GBEEMO C[NH+]1CCN(OC(=O)[C@@H]2[C@H]3NCCN[C@H]3C(=O)N2c2ccc(Cl)cn2)CC1 ZINC000504815580 529775618 /nfs/dbraw/zinc/77/56/18/529775618.db2.gz RAPWYIXFYADGMW-ZNMIVQPWSA-N 1 1 393.855 -0.899 10 30 GBEEMO