smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc(C[N+]23CCC(CC2)CC3)cc1 ZINC000000204018 345419898 /nfs/dbraw/zinc/41/98/98/345419898.db2.gz TYXGGIUIJLJHIA-UHFFFAOYSA-N 1 0 236.766 3.471 40 5 BGBBRO NC(=[NH2+])c1c2ccccc2cc2ccccc21 ZINC000001420625 181192226 /nfs/dbraw/zinc/19/22/26/181192226.db2.gz CXPYCLASXKDNBB-UHFFFAOYSA-N 1 0 220.275 3.277 40 5 BGBBRO NC(=[NH2+])c1cc2ccccc2c2ccccc12 ZINC000001442799 181194360 /nfs/dbraw/zinc/19/43/60/181194360.db2.gz CSRIDCBXOMSKSR-UHFFFAOYSA-N 1 0 220.275 3.277 40 5 BGBBRO Cc1cc(C)c(C[N+](C)(C)C)c(C)c1C ZINC000001555300 383905368 /nfs/dbraw/zinc/90/53/68/383905368.db2.gz JKBUEMOQWBZVOO-UHFFFAOYSA-N 1 0 206.353 3.126 40 5 BGBBRO C[N+]1(CSc2ccccc2)CCCCC1 ZINC000001563694 383904811 /nfs/dbraw/zinc/90/48/11/383904811.db2.gz XVAIOGMCEMHVLW-UHFFFAOYSA-N 1 0 222.377 3.367 40 5 BGBBRO C[N+](C)(C)CCc1ccc2ccccc2c1 ZINC000001563805 383905638 /nfs/dbraw/zinc/90/56/38/383905638.db2.gz XNUUTYYVGKJMSA-UHFFFAOYSA-N 1 0 214.332 3.089 40 5 BGBBRO [NH3+]Cc1ccc2ccc3ccccc3c2c1 ZINC000001569682 383904149 /nfs/dbraw/zinc/90/41/49/383904149.db2.gz HVUDJZJTMGITAU-UHFFFAOYSA-N 1 0 207.276 3.452 40 5 BGBBRO [NH3+]CCc1cc2ccccc2c2ccccc12 ZINC000001576560 181411555 /nfs/dbraw/zinc/41/15/55/181411555.db2.gz OAFLPVFYZZCYLC-UHFFFAOYSA-N 1 0 221.303 3.494 40 5 BGBBRO Cc1cc(C)[n+](C)c2cc3ccccc3cc12 ZINC000001578652 383907093 /nfs/dbraw/zinc/90/70/93/383907093.db2.gz AFZUOWSHLWHFNR-UHFFFAOYSA-N 1 0 222.311 3.434 40 5 BGBBRO C[n+]1c2c(cc3ccccc31)[nH]c1ccccc12 ZINC000001583636 188453890 /nfs/dbraw/zinc/45/38/90/188453890.db2.gz KURWKDDWCJELSV-UHFFFAOYSA-O 1 0 233.294 3.299 40 5 BGBBRO [NH3+]Cc1cc2ccccc2c2ccccc12 ZINC000001594842 388351236 /nfs/dbraw/zinc/35/12/36/388351236.db2.gz BINPPAGEURCXIV-UHFFFAOYSA-N 1 0 207.276 3.452 40 5 BGBBRO c1ccc2c(c1)C[N+]1(C2)CCCCCC1 ZINC000001594942 183450222 /nfs/dbraw/zinc/45/02/22/183450222.db2.gz KZRHCGICPMWPPP-UHFFFAOYSA-N 1 0 202.321 3.091 40 5 BGBBRO c1ccc2c(c1)C[N+]1(C2)CCCCCCC1 ZINC000001594945 183450009 /nfs/dbraw/zinc/45/00/09/183450009.db2.gz HQTGFNUTXLZODF-UHFFFAOYSA-N 1 0 216.348 3.481 40 5 BGBBRO C[N+](C)(Cc1ccco1)c1ccccc1 ZINC000001596273 383910172 /nfs/dbraw/zinc/91/01/72/383910172.db2.gz UMSMEMZJGXGIBJ-UHFFFAOYSA-N 1 0 202.277 3.047 40 5 BGBBRO Cc1ccc(C[N+](C)(C)c2ccccc2)o1 ZINC000001596274 178653293 /nfs/dbraw/zinc/65/32/93/178653293.db2.gz RHYLANJZQOOEPI-UHFFFAOYSA-N 1 0 216.304 3.355 40 5 BGBBRO Cc1cc([N+](C)(C)C)c(C(C)C)cc1O ZINC000001600808 178275300 /nfs/dbraw/zinc/27/53/00/178275300.db2.gz UBBRSZUPCWQBSP-UHFFFAOYSA-O 1 0 208.325 3.021 40 5 BGBBRO Cc1cc(O)c(C(C)(C)C)cc1[N+](C)(C)C ZINC000001600809 178196174 /nfs/dbraw/zinc/19/61/74/178196174.db2.gz LWBPZNQJKUNSPM-UHFFFAOYSA-O 1 0 222.352 3.195 40 5 BGBBRO Clc1ccc2ccc3cccc[n+]3c2c1 ZINC000001609549 342705820 /nfs/dbraw/zinc/70/58/20/342705820.db2.gz ULTGSSKYXWDEPJ-UHFFFAOYSA-N 1 0 214.675 3.232 40 5 BGBBRO CC(C)(C)[C@H](c1ccccc1)[N+](C)(C)C ZINC000001637919 383914185 /nfs/dbraw/zinc/91/41/85/383914185.db2.gz KRENJJZFQFXDCF-ZDUSSCGKSA-N 1 0 206.353 3.480 40 5 BGBBRO C[N+](C)(C)Cc1cccc2ccccc21 ZINC000001662351 383917822 /nfs/dbraw/zinc/91/78/22/383917822.db2.gz KQFUYXBSZHBEQM-UHFFFAOYSA-N 1 0 200.305 3.046 40 5 BGBBRO CC[N+]1(CCc2ccccc2)CCCCC1 ZINC000001668281 342707822 /nfs/dbraw/zinc/70/78/22/342707822.db2.gz INUBSFGMAZBBAS-UHFFFAOYSA-N 1 0 218.364 3.250 40 5 BGBBRO CC[n+]1cc2ccccc2c2ccccc21 ZINC000001682017 188274368 /nfs/dbraw/zinc/27/43/68/188274368.db2.gz KZVOVZJPHXGNRW-UHFFFAOYSA-N 1 0 208.284 3.300 40 5 BGBBRO C[N+](C)(C)C1c2ccccc2-c2ccccc21 ZINC000001682972 383922386 /nfs/dbraw/zinc/92/23/86/383922386.db2.gz YXQDGYICMOXLMO-UHFFFAOYSA-N 1 0 224.327 3.463 40 5 BGBBRO CC[N+](C)(C)Cc1ccc(Br)cc1 ZINC000001690607 342709527 /nfs/dbraw/zinc/70/95/27/342709527.db2.gz VCJPZOSUWYKLEP-UHFFFAOYSA-N 1 0 243.168 3.045 40 5 in-man BGBBRO CC[N+](C)(C)Cc1ccc(C(C)C)cc1 ZINC000001691044 342709524 /nfs/dbraw/zinc/70/95/24/342709524.db2.gz GJBMVQSICMZBQB-UHFFFAOYSA-N 1 0 206.353 3.406 40 5 BGBBRO CC[N+](C)(C)Cc1c(C)cc(C)cc1C ZINC000001691047 342709463 /nfs/dbraw/zinc/70/94/63/342709463.db2.gz BPANOAFAWLTFAJ-UHFFFAOYSA-N 1 0 206.353 3.208 40 5 BGBBRO Clc1ccc2c[n+]3ccccc3cc2c1 ZINC000001694554 342709822 /nfs/dbraw/zinc/70/98/22/342709822.db2.gz NWDPDNOQVNUWGG-UHFFFAOYSA-N 1 0 214.675 3.232 40 5 BGBBRO CC1(C)c2ccccc2C(C)(C)[N+]1(C)C ZINC000001703530 188455249 /nfs/dbraw/zinc/45/52/49/188455249.db2.gz JOZGKPJTBSTWFC-UHFFFAOYSA-N 1 0 204.337 3.247 40 5 BGBBRO C[N+](C)(C)[C@H]1C=C(Cl)CCC=C(Cl)C1 ZINC000001710389 383928011 /nfs/dbraw/zinc/92/80/11/383928011.db2.gz KTRRGTPPOPVILQ-LLVKDONJSA-N 1 0 235.178 3.491 40 5 BGBBRO C[N+](C)(C)[C@H](c1ccccc1)C1(O)CCCCC1 ZINC000001713497 383929073 /nfs/dbraw/zinc/92/90/73/383929073.db2.gz NBILPLXWGXOXET-OAHLLOKOSA-N 1 0 248.390 3.129 40 5 BGBBRO Clc1cccc2cc3cccc[n+]3cc12 ZINC000001713646 342710602 /nfs/dbraw/zinc/71/06/02/342710602.db2.gz QDFMFYQVJAAEPG-UHFFFAOYSA-N 1 0 214.675 3.232 40 5 BGBBRO Cc1cc(C)c2cc3cccc[n+]3cc2c1 ZINC000001713656 383928571 /nfs/dbraw/zinc/92/85/71/383928571.db2.gz JMUFKDMKOPGOLI-UHFFFAOYSA-N 1 0 208.284 3.195 40 5 BGBBRO Cc1cccc2cc3cccc(C)[n+]3cc12 ZINC000001713772 179228017 /nfs/dbraw/zinc/22/80/17/179228017.db2.gz QMQYZNWEGDUSIC-UHFFFAOYSA-N 1 0 208.284 3.195 40 5 BGBBRO Cn1c2ccccc2c2c1ccc1c2ccc[n+]1C ZINC000001713905 342710765 /nfs/dbraw/zinc/71/07/65/342710765.db2.gz IAQYIJJPLDSORP-UHFFFAOYSA-N 1 0 247.321 3.309 40 5 in-vivo BGBBRO CCCC[N+]1(C)CCC[C@H]1c1cccnc1 ZINC000001718324 169015962 /nfs/dbraw/zinc/01/59/62/169015962.db2.gz IQKIOIIJRIGBAI-LBAUFKAWSA-N 1 0 219.352 3.163 40 5 BGBBRO CCCC[N+]1(C)CCC[C@@H]1c1cccnc1 ZINC000001718326 169016192 /nfs/dbraw/zinc/01/61/92/169016192.db2.gz IQKIOIIJRIGBAI-IURRXHLWSA-N 1 0 219.352 3.163 40 5 BGBBRO C[N+]1(C)Cc2ccccc2-c2ccccc2C1 ZINC000001727822 383931414 /nfs/dbraw/zinc/93/14/14/383931414.db2.gz BDDIPJKKGGJNKW-UHFFFAOYSA-N 1 0 224.327 3.444 40 5 BGBBRO Cc1ccc(C[N+](C)(C)C)c2ccccc12 ZINC000001767591 342712557 /nfs/dbraw/zinc/71/25/57/342712557.db2.gz RKHQZOMCHVYVEI-UHFFFAOYSA-N 1 0 214.332 3.354 40 5 BGBBRO CC1(C)[C@H]2C[C@@H]1C(/C=C/C[N+](C)(C)C)=CC2 ZINC000002105828 168003288 /nfs/dbraw/zinc/00/32/88/168003288.db2.gz KEXIPEWIXZNDMJ-JLVOYYQZSA-N 1 0 220.380 3.241 40 5 BGBBRO C[C@]12CCCC[N+]1(C)CCC1=C2CCC1 ZINC000003066445 385109640 /nfs/dbraw/zinc/10/96/40/385109640.db2.gz DJNDPFGUGUOKJI-GICMACPYSA-N 1 0 206.353 3.260 40 5 BGBBRO CC[N+](CC)(CC)C[C@H]1CC1(Cl)Cl ZINC000003069165 342730077 /nfs/dbraw/zinc/73/00/77/342730077.db2.gz AAPLDRCQVAAETQ-SECBINFHSA-N 1 0 225.183 3.057 40 5 BGBBRO CC[N+](CC)(CC)C[C@@H]1CC1(Cl)Cl ZINC000003069166 342730087 /nfs/dbraw/zinc/73/00/87/342730087.db2.gz AAPLDRCQVAAETQ-VIFPVBQESA-N 1 0 225.183 3.057 40 5 BGBBRO CC[N+]1(CC)CC2=Cc3ccccc3C[C@@H]2C1 ZINC000003207450 371914096 /nfs/dbraw/zinc/91/40/96/371914096.db2.gz PIQBOVHHCRLDSB-MRXNPFEDSA-N 1 0 228.359 3.113 40 5 BGBBRO CC[N+]1(CC)CC2=Cc3ccccc3C[C@H]2C1 ZINC000003207451 371914887 /nfs/dbraw/zinc/91/48/87/371914887.db2.gz PIQBOVHHCRLDSB-INIZCTEOSA-N 1 0 228.359 3.113 40 5 BGBBRO C[C@@]12CCCC[N+]1(C)CCC1=C2CCC1 ZINC000004595185 346251464 /nfs/dbraw/zinc/25/14/64/346251464.db2.gz DJNDPFGUGUOKJI-MLCCFXAWSA-N 1 0 206.353 3.260 40 5 BGBBRO CCCCCC[N+]1(C)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 ZINC000004769266 342751914 /nfs/dbraw/zinc/75/19/14/342751914.db2.gz QYEDHFFPKRQQKH-SJJOOFSGSA-N 1 0 234.407 3.465 40 5 BGBBRO C[N+](C)(C)Cc1ccc2ccccc2c1 ZINC000004828814 177486396 /nfs/dbraw/zinc/48/63/96/177486396.db2.gz OATDUTNIPAHZPZ-UHFFFAOYSA-N 1 0 200.305 3.046 40 5 BGBBRO CCCC[N+]1(C)C[C@@H]2CC=C(Cl)C[C@@H]2C1 ZINC000004871814 169015951 /nfs/dbraw/zinc/01/59/51/169015951.db2.gz LEPNHGPYAZHNQP-VPUIJTBTSA-N 1 0 228.787 3.396 40 5 BGBBRO CCCC[N+]1(C)C[C@H]2CC=C(Cl)C[C@@H]2C1 ZINC000004871815 169015900 /nfs/dbraw/zinc/01/59/00/169015900.db2.gz LEPNHGPYAZHNQP-IQQIRFCMSA-N 1 0 228.787 3.396 40 5 BGBBRO N#[N+]c1ccc2[nH]c3ccccc3c(=O)c2c1 ZINC000005052380 342757051 /nfs/dbraw/zinc/75/70/51/342757051.db2.gz SDFMSBJPMAFONG-UHFFFAOYSA-O 1 0 222.227 3.166 40 5 BGBBRO C[C@@]1(Cc2ccccc2)C[N+]12CCCCC2 ZINC000005085933 342757934 /nfs/dbraw/zinc/75/79/34/342757934.db2.gz BYFJSPWUFKLJLK-OAHLLOKOSA-N 1 0 216.348 3.002 40 5 BGBBRO C[N+]1(Cc2ccccc2)CC12CCCCC2 ZINC000005085934 177488311 /nfs/dbraw/zinc/48/83/11/177488311.db2.gz DKBVJLPSQMITQY-UHFFFAOYSA-N 1 0 216.348 3.350 40 5 BGBBRO Cc1cccc2c1nc1ccc(Cl)cc1[n+]2C ZINC000005699026 179225216 /nfs/dbraw/zinc/22/52/16/179225216.db2.gz AGLMMERCTACMEE-UHFFFAOYSA-N 1 0 243.717 3.174 40 5 BGBBRO CC(C)(C)[C@@H](c1ccccc1)[N+](C)(C)C ZINC000005950562 188102764 /nfs/dbraw/zinc/10/27/64/188102764.db2.gz KRENJJZFQFXDCF-CYBMUJFWSA-N 1 0 206.353 3.480 40 5 BGBBRO C[C@]1(Cc2ccccc2)C[N+]12CCCCC2 ZINC000006491117 384155505 /nfs/dbraw/zinc/15/55/05/384155505.db2.gz BYFJSPWUFKLJLK-HNNXBMFYSA-N 1 0 216.348 3.002 40 5 BGBBRO C[N+](C)(C)[C@@H](c1ccccc1)C1(O)CCCCC1 ZINC000006519625 177486702 /nfs/dbraw/zinc/48/67/02/177486702.db2.gz NBILPLXWGXOXET-HNNXBMFYSA-N 1 0 248.390 3.129 40 5 BGBBRO N#[N+]c1ccc2c(c1)[nH]c(=O)c1ccccc21 ZINC000008637599 188459305 /nfs/dbraw/zinc/45/93/05/188459305.db2.gz FMYCDDNFYUVFIZ-UHFFFAOYSA-O 1 0 222.227 3.166 40 5 BGBBRO Cc1c2ccccc2[n+](C)c2ccccc12 ZINC000011536289 353108325 /nfs/dbraw/zinc/10/83/25/353108325.db2.gz XGQUWOQWKDIOBV-UHFFFAOYSA-N 1 0 208.284 3.126 40 5 BGBBRO CC1(C)[C@@H]2C[C@H]1C(/C=C/C[N+](C)(C)C)=CC2 ZINC000012655330 168009613 /nfs/dbraw/zinc/00/96/13/168009613.db2.gz KEXIPEWIXZNDMJ-AGKLADILSA-N 1 0 220.380 3.241 40 5 BGBBRO [NH3+]Cc1c2ccccc2cc2ccccc21 ZINC000013473102 386576067 /nfs/dbraw/zinc/57/60/67/386576067.db2.gz MEQDVTFZLJSMPO-UHFFFAOYSA-N 1 0 207.276 3.452 40 5 BGBBRO CCCCCC[N+]1(C)C[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1 ZINC000017288774 342922910 /nfs/dbraw/zinc/92/29/10/342922910.db2.gz QYEDHFFPKRQQKH-OLXYTISPSA-N 1 0 234.407 3.465 40 5 BGBBRO N#[N+]c1ccc2[nH]c(=O)c3ccccc3c2c1 ZINC000017429269 342924988 /nfs/dbraw/zinc/92/49/88/342924988.db2.gz HOVVOEVHRPLLOZ-UHFFFAOYSA-O 1 0 222.227 3.166 40 5 BGBBRO CC[N+](CC)(CC)c1ccsc1NC(C)=O ZINC000028051573 356675243 /nfs/dbraw/zinc/67/52/43/356675243.db2.gz UKRCDCFFDYABGZ-UHFFFAOYSA-O 1 0 241.380 3.074 40 5 BGBBRO C[N+](C)(C)[C@H]1/C=C(\Cl)CC/C=C(\Cl)C1 ZINC000031939066 385113686 /nfs/dbraw/zinc/11/36/86/385113686.db2.gz KTRRGTPPOPVILQ-BQJKLLSDSA-N 1 0 235.178 3.491 40 5 BGBBRO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000057476675 177315047 /nfs/dbraw/zinc/31/50/47/177315047.db2.gz NZRQUCHMNUSTQX-TXEJJXNPSA-N 1 0 248.326 3.073 40 5 BGBBRO C[C@H]1C[C@H](C)C[NH+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000057476676 177358602 /nfs/dbraw/zinc/35/86/02/177358602.db2.gz NZRQUCHMNUSTQX-RYUDHWBXSA-N 1 0 248.326 3.073 40 5 BGBBRO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000057476677 176361636 /nfs/dbraw/zinc/36/16/36/176361636.db2.gz NZRQUCHMNUSTQX-VXGBXAGGSA-N 1 0 248.326 3.073 40 5 BGBBRO c1ccc2nc3c(C[NH2+]C4CC4)cccc3nc2c1 ZINC000085390720 385156553 /nfs/dbraw/zinc/15/65/53/385156553.db2.gz HVHVODYPXBOMQM-UHFFFAOYSA-N 1 0 249.317 3.035 40 5 BGBBRO CCCC[N+]1(C)C[C@@H]2CC(Cl)=CC[C@@H]2C1 ZINC000101175058 169015875 /nfs/dbraw/zinc/01/58/75/169015875.db2.gz LEPNHGPYAZHNQP-ZVORSSOTSA-N 1 0 228.787 3.396 40 5 BGBBRO C[N+](C)(C)[C@H]1C=C(Cl)CC/C=C(\Cl)C1 ZINC000104101231 384798937 /nfs/dbraw/zinc/79/89/37/384798937.db2.gz KTRRGTPPOPVILQ-OORLVUMFSA-N 1 0 235.178 3.491 40 5 BGBBRO C[N+](C)(C)[C@H]1/C=C(\Cl)CCC=C(Cl)C1 ZINC000104101234 384799516 /nfs/dbraw/zinc/79/95/16/384799516.db2.gz KTRRGTPPOPVILQ-KFDHJIAASA-N 1 0 235.178 3.491 40 5 BGBBRO [NH3+]Cc1cccc2cc3ccccc3cc21 ZINC000113189251 188216724 /nfs/dbraw/zinc/21/67/24/188216724.db2.gz XJORSXWICIGQLB-UHFFFAOYSA-N 1 0 207.276 3.452 40 5 BGBBRO [NH3+]Cc1ccc2cc3ccccc3cc2c1 ZINC000138501347 527259710 /nfs/dbraw/zinc/25/97/10/527259710.db2.gz LQGQGDKBPIBLBB-UHFFFAOYSA-N 1 0 207.276 3.452 40 5 BGBBRO Cc1ccc2ccc3ccccc3c2[n+]1C ZINC000223813038 386102634 /nfs/dbraw/zinc/10/26/34/386102634.db2.gz MRGSPSTUVJOZMJ-UHFFFAOYSA-N 1 0 208.284 3.126 40 5 BGBBRO C[C@@]12CCCC[N@@+]1(C)CCC1=C2CCC1 ZINC000245231476 525911991 /nfs/dbraw/zinc/91/19/91/525911991.db2.gz DJNDPFGUGUOKJI-GJZGRUSLSA-N 1 0 206.353 3.260 40 5 BGBBRO C[C@@]12CCCC[N@+]1(C)CCC1=C2CCC1 ZINC000245231478 525912011 /nfs/dbraw/zinc/91/20/11/525912011.db2.gz DJNDPFGUGUOKJI-LSDHHAIUSA-N 1 0 206.353 3.260 40 5 BGBBRO