smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(C[NH+]2CCCCC2)oc(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000217741365 206366440 /nfs/dbraw/zinc/36/64/40/206366440.db2.gz DPTFVIUMPCIACW-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 biogenic FFIALP O=c1cc(C[NH+]2CCCCC2)oc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000217741365 206366442 /nfs/dbraw/zinc/36/64/42/206366442.db2.gz DPTFVIUMPCIACW-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 biogenic FFIALP Cn1cc[nH+]c1CN(C(=O)[C@H]1CCCC[N@@H+]1Cc1ccccc1)C1CC1 ZINC000218269882 527428946 /nfs/dbraw/zinc/42/89/46/527428946.db2.gz RAOWQJSHZORPEP-LJQANCHMSA-N 2 2 352.482 2.966 50 70 FFIALP Cn1cc[nH+]c1CN(C(=O)[C@H]1CCCC[N@H+]1Cc1ccccc1)C1CC1 ZINC000218269882 527428950 /nfs/dbraw/zinc/42/89/50/527428950.db2.gz RAOWQJSHZORPEP-LJQANCHMSA-N 2 2 352.482 2.966 50 70 FFIALP O=c1occ(C[NH+]2CCCCC2)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000218111766 509274145 /nfs/dbraw/zinc/27/41/45/509274145.db2.gz NBKGRDAHVXMQQY-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 biogenic FFIALP O=c1occ(C[NH+]2CCCCC2)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000218111766 509274158 /nfs/dbraw/zinc/27/41/58/509274158.db2.gz NBKGRDAHVXMQQY-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 biogenic FFIALP CC[C@H](O)c1cc2n(n1)CCC[N@@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217169582 509268160 /nfs/dbraw/zinc/26/81/60/509268160.db2.gz JKCWWAWQOHFOQJ-FQEVSTJZSA-N 2 2 358.486 2.790 50 70 FFIALP CC[C@H](O)c1cc2n(n1)CCC[N@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217169582 509268164 /nfs/dbraw/zinc/26/81/64/509268164.db2.gz JKCWWAWQOHFOQJ-FQEVSTJZSA-N 2 2 358.486 2.790 50 70 FFIALP Nc1nc(N2CCC(Cc3ccc(F)cc3)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000218241771 132272725 /nfs/dbraw/zinc/27/27/25/132272725.db2.gz HBNJLWUKLGMXDF-UHFFFAOYSA-N 2 2 355.461 2.862 50 70 FFIALP C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(Cc1ccccc1OCCn1cc[nH+]c1)C2 ZINC000217400818 522107154 /nfs/dbraw/zinc/10/71/54/522107154.db2.gz RPRGFOLSXIWXFU-KXTWHKPSSA-N 2 2 354.498 2.734 50 70 FFIALP Cc1ccc(C)c(OCCCN(C)c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)c1 ZINC000218063075 524174336 /nfs/dbraw/zinc/17/43/36/524174336.db2.gz IUUUVHJJDLOZGH-UHFFFAOYSA-N 2 2 355.486 2.786 50 70 FFIALP C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(C[NH+]3CCCC3)cs1)C2 ZINC000217141188 509268638 /nfs/dbraw/zinc/26/86/38/509268638.db2.gz SGUMWWRQUDCLSE-OAHLLOKOSA-N 2 2 360.527 3.000 50 70 FFIALP C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(C[NH+]3CCCC3)cs1)C2 ZINC000217141188 509268647 /nfs/dbraw/zinc/26/86/47/509268647.db2.gz SGUMWWRQUDCLSE-OAHLLOKOSA-N 2 2 360.527 3.000 50 70 FFIALP C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(C[NH+]3CCCC3)cs1)C2 ZINC000217141200 509268702 /nfs/dbraw/zinc/26/87/02/509268702.db2.gz SGUMWWRQUDCLSE-HNNXBMFYSA-N 2 2 360.527 3.000 50 70 FFIALP C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(C[NH+]3CCCC3)cs1)C2 ZINC000217141200 509268712 /nfs/dbraw/zinc/26/87/12/509268712.db2.gz SGUMWWRQUDCLSE-HNNXBMFYSA-N 2 2 360.527 3.000 50 70 FFIALP Cc1ccn2cc(CNC(=O)C3(c4ccccc4)CC[NH+](C)CC3)[nH+]c2c1 ZINC000217184419 509269025 /nfs/dbraw/zinc/26/90/25/509269025.db2.gz IXICYPSGKPCURN-UHFFFAOYSA-N 2 2 362.477 2.923 50 70 FFIALP CC(C)[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1OCC[NH+]1CCCCC1 ZINC000218543358 519801716 /nfs/dbraw/zinc/80/17/16/519801716.db2.gz PWPASRKTQWLVAB-HXUWFJFHSA-N 2 2 359.514 2.508 50 70 FFIALP CC(C)[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OCC[NH+]1CCCCC1 ZINC000218543358 519801717 /nfs/dbraw/zinc/80/17/17/519801717.db2.gz PWPASRKTQWLVAB-HXUWFJFHSA-N 2 2 359.514 2.508 50 70 FFIALP C[NH+](C)[C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cnc(NCc3ccccc3)nc1)C2 ZINC000216976678 522108110 /nfs/dbraw/zinc/10/81/10/522108110.db2.gz GMAQJIAYLYCJMD-PMOLBWCYSA-N 2 2 351.498 2.861 50 70 FFIALP C[NH+](C)[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1cnc(NCc3ccccc3)nc1)C2 ZINC000216976678 522108124 /nfs/dbraw/zinc/10/81/24/522108124.db2.gz GMAQJIAYLYCJMD-PMOLBWCYSA-N 2 2 351.498 2.861 50 70 FFIALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000218058465 571352209 /nfs/dbraw/zinc/35/22/09/571352209.db2.gz YAZYZXIXUNELGW-UHFFFAOYSA-N 2 2 367.493 2.635 50 70 biogenic FFIALP Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000218058465 571352210 /nfs/dbraw/zinc/35/22/10/571352210.db2.gz YAZYZXIXUNELGW-UHFFFAOYSA-N 2 2 367.493 2.635 50 70 biogenic FFIALP Cc1nnsc1C[N@@H+](C)Cc1cc(CN2CC[NH+](C)CC2)c(C)cc1C ZINC000218060697 526447463 /nfs/dbraw/zinc/44/74/63/526447463.db2.gz LNWBHLUSGMATRV-UHFFFAOYSA-N 2 2 373.570 2.843 50 70 FFIALP Cc1nnsc1C[N@H+](C)Cc1cc(CN2CC[NH+](C)CC2)c(C)cc1C ZINC000218060697 526447470 /nfs/dbraw/zinc/44/74/70/526447470.db2.gz LNWBHLUSGMATRV-UHFFFAOYSA-N 2 2 373.570 2.843 50 70 FFIALP CC(C)[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1OCC[NH+]1CCCCC1 ZINC000218543423 519824407 /nfs/dbraw/zinc/82/44/07/519824407.db2.gz PWPASRKTQWLVAB-FQEVSTJZSA-N 2 2 359.514 2.508 50 70 FFIALP CC(C)[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OCC[NH+]1CCCCC1 ZINC000218543423 519824408 /nfs/dbraw/zinc/82/44/08/519824408.db2.gz PWPASRKTQWLVAB-FQEVSTJZSA-N 2 2 359.514 2.508 50 70 FFIALP CC[C@@H](O)c1cc2n(n1)CCC[N@@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217169576 509269099 /nfs/dbraw/zinc/26/90/99/509269099.db2.gz JKCWWAWQOHFOQJ-HXUWFJFHSA-N 2 2 358.486 2.790 50 70 FFIALP CC[C@@H](O)c1cc2n(n1)CCC[N@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217169576 509269107 /nfs/dbraw/zinc/26/91/07/509269107.db2.gz JKCWWAWQOHFOQJ-HXUWFJFHSA-N 2 2 358.486 2.790 50 70 FFIALP O=c1cc(C[N@@H+]2CCc3ccccc3C2)oc(C[NH+]2CCCCC2)c1O ZINC000218269156 509276816 /nfs/dbraw/zinc/27/68/16/509276816.db2.gz OAVPMWQTDXWPID-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 FFIALP O=c1cc(C[N@H+]2CCc3ccccc3C2)oc(C[NH+]2CCCCC2)c1O ZINC000218269156 509276823 /nfs/dbraw/zinc/27/68/23/509276823.db2.gz OAVPMWQTDXWPID-UHFFFAOYSA-N 2 2 354.450 2.890 50 70 FFIALP CN(CCCOc1ccccc1Cl)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000218338712 522788435 /nfs/dbraw/zinc/78/84/35/522788435.db2.gz NRTIDOXJSOZRLP-UHFFFAOYSA-N 2 2 361.877 2.822 50 70 FFIALP Cn1cc[nH+]c1CN(C(=O)[C@@H]1CCCC[N@@H+]1Cc1ccccc1)C1CC1 ZINC000218269846 527429599 /nfs/dbraw/zinc/42/95/99/527429599.db2.gz RAOWQJSHZORPEP-IBGZPJMESA-N 2 2 352.482 2.966 50 70 FFIALP Cn1cc[nH+]c1CN(C(=O)[C@@H]1CCCC[N@H+]1Cc1ccccc1)C1CC1 ZINC000218269846 527429604 /nfs/dbraw/zinc/42/96/04/527429604.db2.gz RAOWQJSHZORPEP-IBGZPJMESA-N 2 2 352.482 2.966 50 70 FFIALP