smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN2CCC3(CC([NH+]4CCCC4)C3)CC2)n1 ZINC000096159216 370205933 /nfs/dbraw/zinc/20/59/33/370205933.db2.gz CMCJJFOSJVHEQZ-UHFFFAOYSA-N 1 3 299.462 3.230 40 0 CGABHO [NH3+][C@@H]1CCCC[C@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868468 376191412 /nfs/dbraw/zinc/19/14/12/376191412.db2.gz LXSMCOZCQWTNBZ-VQHPVUNQSA-N 1 3 280.456 3.116 40 0 CGABHO CC(C)(C)NCC(C[NH2+]C(C)(C)C)C(=O)c1ccccc1 ZINC000001570623 368419241 /nfs/dbraw/zinc/41/92/41/368419241.db2.gz BVPRRSRVYCCLEP-UHFFFAOYSA-N 1 3 290.451 3.262 40 0 CGABHO C[N@H+]1[C@@H]2CCCC[C@H]3N[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C ZINC000257308071 190031391 /nfs/dbraw/zinc/03/13/91/190031391.db2.gz TVHKUGPOHVNBKQ-RHQZKXFESA-N 1 3 284.447 3.223 40 0 CGABHO C[N@@H+]1[C@@H]2CCCC[C@H]3N[C@H](Cc4ccccc4)[C@@H]1C[C@@]23C ZINC000257308071 190031392 /nfs/dbraw/zinc/03/13/92/190031392.db2.gz TVHKUGPOHVNBKQ-RHQZKXFESA-N 1 3 284.447 3.223 40 0 CGABHO C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC(N2CCCCC2)CC1 ZINC000004745800 368558929 /nfs/dbraw/zinc/55/89/29/368558929.db2.gz JWUYNPYFTDFITM-IKGGRYGDSA-N 1 3 274.452 3.149 40 0 CGABHO C1=C[C@H]2C[C@@H]1C[C@H]2CN1CCC([NH+]2CCCCC2)CC1 ZINC000004745800 368558931 /nfs/dbraw/zinc/55/89/31/368558931.db2.gz JWUYNPYFTDFITM-IKGGRYGDSA-N 1 3 274.452 3.149 40 0 CGABHO CN(C)C[C@@H]1CCCCCCCCC[C@@H](C[NH+](C)C)C1=O ZINC000001631888 368424799 /nfs/dbraw/zinc/42/47/99/368424799.db2.gz HRQRILLGGNNYSD-IRXDYDNUSA-N 1 3 296.499 3.436 40 0 in-vivo CGABHO c1ccc(CN2C[C@H]3C[NH2+]C4(CCCCC4)[C@H]3C2)cc1 ZINC000257259400 190021892 /nfs/dbraw/zinc/02/18/92/190021892.db2.gz KYEMULWBSDGKEL-SJORKVTESA-N 1 3 270.420 3.041 40 0 CGABHO C1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCC(N2CCCCC2)CC1 ZINC000004745802 368558563 /nfs/dbraw/zinc/55/85/63/368558563.db2.gz JWUYNPYFTDFITM-IXDOHACOSA-N 1 3 274.452 3.149 40 0 CGABHO C1=C[C@H]2C[C@@H]1C[C@@H]2CN1CCC([NH+]2CCCCC2)CC1 ZINC000004745802 368558569 /nfs/dbraw/zinc/55/85/69/368558569.db2.gz JWUYNPYFTDFITM-IXDOHACOSA-N 1 3 274.452 3.149 40 0 CGABHO CCOc1ccc2ccccc2c1C[NH2+]CCCN(C)C ZINC000008325074 170331431 /nfs/dbraw/zinc/33/14/31/170331431.db2.gz APAZQWNBOXKHPY-UHFFFAOYSA-N 1 3 286.419 3.280 40 0 CGABHO c1ccc(CN2C[C@@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259397 190021638 /nfs/dbraw/zinc/02/16/38/190021638.db2.gz KYEMULWBSDGKEL-DLBZAZTESA-N 1 3 270.420 3.041 40 0 CGABHO C[NH2+]CCCNc1ccnc2ccc(C(C)C)cc21 ZINC000222678206 376241639 /nfs/dbraw/zinc/24/16/39/376241639.db2.gz QZMBPPLJPXCKML-UHFFFAOYSA-N 1 3 257.381 3.380 40 0 CGABHO CN(C)C[C@H]1CCCCCCCCC[C@H](C[NH+](C)C)C1=O ZINC000001631889 368424561 /nfs/dbraw/zinc/42/45/61/368424561.db2.gz HRQRILLGGNNYSD-IAGOWNOFSA-N 1 3 296.499 3.436 40 0 in-vivo CGABHO [NH3+][C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@H]1OC1CCCC1 ZINC000242548874 376783340 /nfs/dbraw/zinc/78/33/40/376783340.db2.gz LXSMCOZCQWTNBZ-LTIDMASMSA-N 1 3 280.456 3.116 40 0 CGABHO c1ccc(CN2CCC3(CC[N@@H+](CC4CCC4)C3)CC2)nc1 ZINC000096157566 370206104 /nfs/dbraw/zinc/20/61/04/370206104.db2.gz HVECHLNEIQSJDR-UHFFFAOYSA-N 1 3 299.462 3.170 40 0 CGABHO c1ccc(CN2CCC3(CC[N@H+](CC4CCC4)C3)CC2)nc1 ZINC000096157566 370206105 /nfs/dbraw/zinc/20/61/05/370206105.db2.gz HVECHLNEIQSJDR-UHFFFAOYSA-N 1 3 299.462 3.170 40 0 CGABHO CCCCc1ccc2nccc(NCCC[NH3+])c2c1 ZINC000222683133 529028200 /nfs/dbraw/zinc/02/82/00/529028200.db2.gz APAHUWOURVVULZ-UHFFFAOYSA-N 1 3 257.381 3.338 40 0 CGABHO CC1(C)CC(NC2=N[C@@H]3CCCC[C@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187545 377740618 /nfs/dbraw/zinc/74/06/18/377740618.db2.gz FGMGMDYEJULCCB-CHWSQXEVSA-N 1 3 295.496 3.299 40 0 CGABHO C1C[C@H]2C[C@@H]1[C@@H]([NH+]1CCC(N3CCCCC3)CC1)C2 ZINC000004904170 170039080 /nfs/dbraw/zinc/03/90/80/170039080.db2.gz NEIRHHUOEXWQHS-UXLLHSPISA-N 1 3 262.441 3.125 40 0 CGABHO C1C[C@H]2C[C@@H]1[C@@H](N1CCC([NH+]3CCCCC3)CC1)C2 ZINC000004904170 170039081 /nfs/dbraw/zinc/03/90/81/170039081.db2.gz NEIRHHUOEXWQHS-UXLLHSPISA-N 1 3 262.441 3.125 40 0 CGABHO Cc1ccc(CN2CCC3(CC2)C[NH2+]Cc2ccccc23)o1 ZINC000096242596 370208714 /nfs/dbraw/zinc/20/87/14/370208714.db2.gz PLRFSHFCJJXCCD-UHFFFAOYSA-N 1 3 296.414 3.225 40 0 CGABHO C[NH2+]CCC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000015424011 277021438 /nfs/dbraw/zinc/02/14/38/277021438.db2.gz PAZDCCHSAGDLSX-UHFFFAOYSA-N 1 3 266.816 3.162 40 0 CGABHO [NH3+][C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1OC1CCCC1 ZINC000242548876 295298304 /nfs/dbraw/zinc/29/83/04/295298304.db2.gz LXSMCOZCQWTNBZ-YYIAUSFCSA-N 1 3 280.456 3.116 40 0 CGABHO Cc1cc(N2CC[NH2+]CC2)c2cc(C(C)C)ccc2n1 ZINC000040175096 397610509 /nfs/dbraw/zinc/61/05/09/397610509.db2.gz JQPKNEXACCZQOU-UHFFFAOYSA-N 1 3 269.392 3.076 40 0 CGABHO CC1(C)CC(NC2=N[C@H]3CCCC[C@@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187548 276100582 /nfs/dbraw/zinc/10/05/82/276100582.db2.gz FGMGMDYEJULCCB-STQMWFEESA-N 1 3 295.496 3.299 40 0 CGABHO CN(C)C[C@H]1CCCCCCCCC[C@@H](C[NH+](C)C)C1=O ZINC000003593643 368515058 /nfs/dbraw/zinc/51/50/58/368515058.db2.gz HRQRILLGGNNYSD-CALCHBBNSA-N 1 3 296.499 3.436 40 0 in-vivo CGABHO CN(C)C[C@@H]1CCCCCCCCC[C@H](C[NH+](C)C)C1=O ZINC000003593643 368515060 /nfs/dbraw/zinc/51/50/60/368515060.db2.gz HRQRILLGGNNYSD-CALCHBBNSA-N 1 3 296.499 3.436 40 0 in-vivo CGABHO C[NH2+]CCCNc1cc(C)nc2cc(C)cc(C)c21 ZINC000222685729 529971722 /nfs/dbraw/zinc/97/17/22/529971722.db2.gz NAWXALPKIQEEAA-UHFFFAOYSA-N 1 3 257.381 3.181 40 0 CGABHO [NH3+]C1[C@@H]2CN(Cc3ccccc3)C[C@@H]1CCCCC2 ZINC000036379903 369017952 /nfs/dbraw/zinc/01/79/52/369017952.db2.gz BLYXBVBIVQUIRI-HOTGVXAUSA-N 1 3 258.409 3.026 40 0 CGABHO CCCCc1ccc2nc(C)cc(NCC[NH3+])c2c1 ZINC000222692087 376240949 /nfs/dbraw/zinc/24/09/49/376240949.db2.gz LLFWLQRMOKIJHW-UHFFFAOYSA-N 1 3 257.381 3.256 40 0 CGABHO [NH3+][C@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868411 376191454 /nfs/dbraw/zinc/19/14/54/376191454.db2.gz LXSMCOZCQWTNBZ-NXOAAHMSSA-N 1 3 280.456 3.116 40 0 CGABHO CCCCc1ccc2nc(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000225322173 376302590 /nfs/dbraw/zinc/30/25/90/376302590.db2.gz VBQGIZCENKFFOL-UHFFFAOYSA-N 1 3 283.419 3.295 40 0 CGABHO CC1(C)CC(NC2=N[C@@H]3CCCC[C@@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187546 278190963 /nfs/dbraw/zinc/19/09/63/278190963.db2.gz FGMGMDYEJULCCB-OLZOCXBDSA-N 1 3 295.496 3.299 40 0 CGABHO c1ccc(CN2C[C@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259398 190021814 /nfs/dbraw/zinc/02/18/14/190021814.db2.gz KYEMULWBSDGKEL-IAGOWNOFSA-N 1 3 270.420 3.041 40 0 CGABHO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 ZINC000257308069 377796764 /nfs/dbraw/zinc/79/67/64/377796764.db2.gz TVHKUGPOHVNBKQ-MTHXSQLBSA-N 1 3 284.447 3.223 40 0 CGABHO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@@H]2Cc1ccccc1 ZINC000257308069 377796767 /nfs/dbraw/zinc/79/67/67/377796767.db2.gz TVHKUGPOHVNBKQ-MTHXSQLBSA-N 1 3 284.447 3.223 40 0 CGABHO [NH3+]CCC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015423989 368695026 /nfs/dbraw/zinc/69/50/26/368695026.db2.gz SWEYQWBMAMJPEV-UHFFFAOYSA-N 1 3 286.341 3.266 40 0 CGABHO CN(Cc1ccco1)[C@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051597 185075139 /nfs/dbraw/zinc/07/51/39/185075139.db2.gz DRFLTEJMDZAGRR-KRWDZBQOSA-N 1 3 288.435 3.366 40 0 CGABHO Cc1cc(NCCC[NH3+])c2cc(C(C)C)ccc2n1 ZINC000222686449 230398230 /nfs/dbraw/zinc/39/82/30/230398230.db2.gz OOTPLDFPBQNMFQ-UHFFFAOYSA-N 1 3 257.381 3.427 40 0 CGABHO [NH3+][C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868355 376191143 /nfs/dbraw/zinc/19/11/43/376191143.db2.gz LXSMCOZCQWTNBZ-TWMKSMIVSA-N 1 3 280.456 3.116 40 0 CGABHO [NH3+][C@H]1CCCC[C@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868535 376191307 /nfs/dbraw/zinc/19/13/07/376191307.db2.gz LXSMCOZCQWTNBZ-HZMVEIRTSA-N 1 3 280.456 3.116 40 0 CGABHO C[N@@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@H]2Cc1ccccc1 ZINC000257308070 377796033 /nfs/dbraw/zinc/79/60/33/377796033.db2.gz TVHKUGPOHVNBKQ-QXCZDIPSSA-N 1 3 284.447 3.223 40 0 CGABHO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N[C@H]2Cc1ccccc1 ZINC000257308070 377796041 /nfs/dbraw/zinc/79/60/41/377796041.db2.gz TVHKUGPOHVNBKQ-QXCZDIPSSA-N 1 3 284.447 3.223 40 0 CGABHO CC(C)(C[NH2+]Cc1ccccc1)CN1CCCCC1 ZINC000005497178 170104882 /nfs/dbraw/zinc/10/48/82/170104882.db2.gz ZDVSQUZHYJOUOQ-UHFFFAOYSA-N 1 3 260.425 3.288 40 0 CGABHO C[NH2+]CCCNc1cc(C)nc2c(C)ccc(C)c12 ZINC000222685462 529971515 /nfs/dbraw/zinc/97/15/15/529971515.db2.gz PFHLKOKBZOEOGY-UHFFFAOYSA-N 1 3 257.381 3.181 40 0 CGABHO c1ccc(CN2C[C@H]3[C@@H](C[NH2+]C34CCCCC4)C2)cc1 ZINC000257259399 190021534 /nfs/dbraw/zinc/02/15/34/190021534.db2.gz KYEMULWBSDGKEL-IRXDYDNUSA-N 1 3 270.420 3.041 40 0 CGABHO CCc1ccc2nc(C)cc(NCCC[NH2+]C)c2c1 ZINC000222686266 273771111 /nfs/dbraw/zinc/77/11/11/273771111.db2.gz SRHUUQVKKULYEX-UHFFFAOYSA-N 1 3 257.381 3.127 40 0 CGABHO [NH3+][C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@@H]1OC1CCCC1 ZINC000242548875 376782879 /nfs/dbraw/zinc/78/28/79/376782879.db2.gz LXSMCOZCQWTNBZ-QZWWFDLISA-N 1 3 280.456 3.116 40 0 CGABHO CC1(C)CC(NC2=N[C@H]3CCCC[C@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187547 275809112 /nfs/dbraw/zinc/80/91/12/275809112.db2.gz FGMGMDYEJULCCB-QWHCGFSZSA-N 1 3 295.496 3.299 40 0 CGABHO Cc1cc(NCCC[NH3+])c2c(Cl)ccc(C)c2n1 ZINC000222688803 230398225 /nfs/dbraw/zinc/39/82/25/230398225.db2.gz JZKQJBHOIPONKJ-UHFFFAOYSA-N 1 3 263.772 3.266 40 0 CGABHO Clc1ccc(Cl)c(CNCC2CC[NH2+]CC2)c1 ZINC000072203582 176341478 /nfs/dbraw/zinc/34/14/78/176341478.db2.gz GVIIEOFDNVLSSS-UHFFFAOYSA-N 1 3 273.207 3.083 40 0 CGABHO C[NH+](C)CCCn1c2ccccc2c2cnccc21 ZINC000001635460 368425324 /nfs/dbraw/zinc/42/53/24/368425324.db2.gz KANHIRFMWXUGCA-UHFFFAOYSA-N 1 3 253.349 3.141 40 0 in-vitro CGABHO CCN(CC)CP(CN(CC)CC)C[NH+](CC)CC ZINC000001689790 368431560 /nfs/dbraw/zinc/43/15/60/368431560.db2.gz OLAVNUMCBMWBMW-UHFFFAOYSA-N 1 3 289.448 3.366 40 0 CGABHO C[NH2+]CCCNc1cc(C)nc2c(C)cc(C)cc12 ZINC000222685185 529971661 /nfs/dbraw/zinc/97/16/61/529971661.db2.gz FNOFJFJXHYYBSA-UHFFFAOYSA-N 1 3 257.381 3.181 40 0 CGABHO CCc1cccc2c(NCCC[NH2+]C)cc(C)nc12 ZINC000222685994 273771662 /nfs/dbraw/zinc/77/16/62/273771662.db2.gz RSKYLYUFXYSEJD-UHFFFAOYSA-N 1 3 257.381 3.127 40 0 CGABHO C1C[C@H]2C[C@@H]1[C@H]([NH+]1CCC(N3CCCCC3)CC1)C2 ZINC000000243764 368323446 /nfs/dbraw/zinc/32/34/46/368323446.db2.gz NEIRHHUOEXWQHS-ZMSDIMECSA-N 1 3 262.441 3.125 40 0 CGABHO C1C[C@H]2C[C@@H]1[C@H](N1CCC([NH+]3CCCCC3)CC1)C2 ZINC000000243764 368323450 /nfs/dbraw/zinc/32/34/50/368323450.db2.gz NEIRHHUOEXWQHS-ZMSDIMECSA-N 1 3 262.441 3.125 40 0 CGABHO C[NH2+]CCC1CCN(Cc2ccccc2Cl)CC1 ZINC000015424013 368694796 /nfs/dbraw/zinc/69/47/96/368694796.db2.gz DIJGAVIWQNHGKL-UHFFFAOYSA-N 1 3 266.816 3.162 40 0 CGABHO [NH3+]CCNc1ccnc2ccc(Oc3ccccc3)cc21 ZINC000222681745 376240247 /nfs/dbraw/zinc/24/02/47/376240247.db2.gz DMKVPPMBEXGIMZ-UHFFFAOYSA-N 1 3 279.343 3.398 40 0 CGABHO CN(Cc1ccco1)[C@@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051596 185074007 /nfs/dbraw/zinc/07/40/07/185074007.db2.gz DRFLTEJMDZAGRR-QGZVFWFLSA-N 1 3 288.435 3.366 40 0 CGABHO C[NH2+]CCCNc1cc(C)nc2c(C)c(C)ccc12 ZINC000222684926 529971610 /nfs/dbraw/zinc/97/16/10/529971610.db2.gz JDPDFQJQRZYPJX-UHFFFAOYSA-N 1 3 257.381 3.181 40 0 CGABHO C1=C[C@@H]2C[C@H]1C[C@@H]2C[NH+]1CCC(N2CCCCC2)CC1 ZINC000033323958 368962497 /nfs/dbraw/zinc/96/24/97/368962497.db2.gz JWUYNPYFTDFITM-GVDBMIGSSA-N 1 3 274.452 3.149 40 0 CGABHO C1=C[C@@H]2C[C@H]1C[C@@H]2CN1CCC([NH+]2CCCCC2)CC1 ZINC000033323958 368962501 /nfs/dbraw/zinc/96/25/01/368962501.db2.gz JWUYNPYFTDFITM-GVDBMIGSSA-N 1 3 274.452 3.149 40 0 CGABHO