smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C=C(c2ccc(O)c(O)c2)CC(C)(C)[NH2+]1 ZINC000000058452 384277091 /nfs/dbraw/zinc/27/70/91/384277091.db2.gz RPYWHKKMPJCLPN-UHFFFAOYSA-N 1 0 247.338 3.032 40 10 BGCBRO CCCC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000001594251 386381579 /nfs/dbraw/zinc/38/15/79/386381579.db2.gz ZGCDLHSPBVMTTH-UHFFFAOYSA-N 1 0 229.323 3.435 40 10 BGCBRO Cc1ccc(O)c(C[N@@H+]2CC[C@@H]3CC[C@@H](C3)C2)c1 ZINC000001615790 342706099 /nfs/dbraw/zinc/70/60/99/342706099.db2.gz OQMFRLHFAVGPRP-KBPBESRZSA-N 1 0 245.366 3.323 40 10 BGCBRO Cc1ccc(C[N@@H+]2CC[C@@H]3CC[C@@H](C3)C2)c(O)c1 ZINC000001615872 342706152 /nfs/dbraw/zinc/70/61/52/342706152.db2.gz ILSQZOMLDXGFOV-KBPBESRZSA-N 1 0 245.366 3.323 40 10 BGCBRO Cc1cc(C)c(O)c(C[N+]2=C(C)CCCC2)c1 ZINC000001621776 168138169 /nfs/dbraw/zinc/13/81/69/168138169.db2.gz FBSAYORPIUIACN-UHFFFAOYSA-O 1 0 232.347 3.166 40 10 BGCBRO Cc1cc(C)c(O)c(C[NH2+]Cc2ccccc2)c1 ZINC000001679479 383921603 /nfs/dbraw/zinc/92/16/03/383921603.db2.gz IZWMEDVWQXHOEU-UHFFFAOYSA-N 1 0 241.334 3.299 40 10 BGCBRO Oc1ccc(Cl)cc1C[NH2+]C1CCCCC1 ZINC000001679781 183273693 /nfs/dbraw/zinc/27/36/93/183273693.db2.gz XQQZBTLQSAXUAF-UHFFFAOYSA-N 1 0 239.746 3.468 40 10 BGCBRO Cc1cc(C)c(O)c(C[NH2+]C2CCCCC2)c1 ZINC000001679788 383921524 /nfs/dbraw/zinc/92/15/24/383921524.db2.gz USEFENAGQJTRHC-UHFFFAOYSA-N 1 0 233.355 3.431 40 10 BGCBRO Oc1ccc([S-])cc1C[NH2+]C1CCCCC1 ZINC000001688787 188100238 /nfs/dbraw/zinc/10/02/38/188100238.db2.gz GGGFZFHPFBAEPD-UHFFFAOYSA-N 1 0 237.368 3.103 40 10 BGCBRO Cc1cccc2c(C)c3cccc[n+]3cc12 ZINC000001694553 179209686 /nfs/dbraw/zinc/20/96/86/179209686.db2.gz UIWPJJVQFLEGNQ-UHFFFAOYSA-N 1 0 208.284 3.195 40 10 BGCBRO CC(C)(C)[NH2+]Cc1c(O)ccc2ccccc21 ZINC000001701326 342710016 /nfs/dbraw/zinc/71/00/16/342710016.db2.gz JYAJSVKGDCGMEQ-UHFFFAOYSA-N 1 0 229.323 3.434 40 10 BGCBRO Cc1c2ccccc2c(C)[n+]2ccccc12 ZINC000001713773 342710630 /nfs/dbraw/zinc/71/06/30/342710630.db2.gz QMXCVBCKDPVCSD-UHFFFAOYSA-N 1 0 208.284 3.195 40 10 BGCBRO C[C@@H]([NH2+]C1CCCCC1)c1ccc(O)cc1O ZINC000001714968 383927488 /nfs/dbraw/zinc/92/74/88/383927488.db2.gz GJKVJPZYMQXSOV-SNVBAGLBSA-N 1 0 235.327 3.081 40 10 BGCBRO Cc1c2cccc(F)c2c[n+]2ccccc12 ZINC000001730439 177638815 /nfs/dbraw/zinc/63/88/15/177638815.db2.gz XYTFPJDWASYGJX-UHFFFAOYSA-N 1 0 212.247 3.026 40 10 BGCBRO Cc1c2cc(F)ccc2c[n+]2ccccc12 ZINC000001730440 177637362 /nfs/dbraw/zinc/63/73/62/177637362.db2.gz BQQCVRDEWADROM-UHFFFAOYSA-N 1 0 212.247 3.026 40 10 BGCBRO C[C@H]([NH3+])c1ccc(N2CCCC[C@H]2C)cc1 ZINC000002538848 524865608 /nfs/dbraw/zinc/86/56/08/524865608.db2.gz IXUBJEJWOXWWDA-NEPJUHHUSA-N 1 0 218.344 3.085 40 10 BGCBRO C[n+]1ccccc1/C=C/c1c[nH]c2ccccc12 ZINC000004385392 187929031 /nfs/dbraw/zinc/92/90/31/187929031.db2.gz DHWBPQRIUWVLJR-UHFFFAOYSA-O 1 0 235.310 3.163 40 10 BGCBRO [NH2+]=C1c2ccccc2N=C1c1ccccc1 ZINC000004428563 181206179 /nfs/dbraw/zinc/20/61/79/181206179.db2.gz ZQMAICYNJSHFAG-UHFFFAOYSA-N 1 0 206.248 3.189 40 10 BGCBRO Cc1cccc2c(N)c3ccccc3[nH+]c12 ZINC000004428890 179210385 /nfs/dbraw/zinc/21/03/85/179210385.db2.gz DQZVUDZSBQMLJC-UHFFFAOYSA-N 1 0 208.264 3.279 40 10 BGCBRO C[n+]1ccccc1/C=C/c1cccc2cccnc12 ZINC000005002308 346257316 /nfs/dbraw/zinc/25/73/16/346257316.db2.gz GBAQQOAINBEIAF-UHFFFAOYSA-N 1 0 247.321 3.230 40 10 BGCBRO CCOc1ccc2[nH+]c3ccccc3c(N)c2c1 ZINC000005663474 342768224 /nfs/dbraw/zinc/76/82/24/342768224.db2.gz WAVQYWRRJHRKPB-UHFFFAOYSA-N 1 0 238.290 3.369 40 10 BGCBRO Cc1cc(C[NH+](C)C)c(C)n1-c1ccccc1 ZINC000005930650 342771417 /nfs/dbraw/zinc/77/14/17/342771417.db2.gz PJVDAMDKXBEUFX-UHFFFAOYSA-N 1 0 228.339 3.156 40 10 BGCBRO C[C@H]([NH2+]C1CCCCC1)c1ccc(O)cc1O ZINC000006487619 384156478 /nfs/dbraw/zinc/15/64/78/384156478.db2.gz GJKVJPZYMQXSOV-JTQLQIEISA-N 1 0 235.327 3.081 40 10 BGCBRO Cc1cccc(/C=C/c2c[nH]c3ccccc23)[n+]1C ZINC000009306284 179002968 /nfs/dbraw/zinc/00/29/68/179002968.db2.gz BXTRGRUSZNGIFN-UHFFFAOYSA-O 1 0 249.337 3.471 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1cccc(C)c1C ZINC000011851005 179000612 /nfs/dbraw/zinc/00/06/12/179000612.db2.gz KRWLMHAUQIEWAR-UHFFFAOYSA-N 1 0 228.339 3.170 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1ccc(C)cc1C ZINC000011851006 178346525 /nfs/dbraw/zinc/34/65/25/178346525.db2.gz MGIOGDNJHVECCG-UHFFFAOYSA-N 1 0 228.339 3.170 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1ccc(C)c(C)c1 ZINC000011851007 178345581 /nfs/dbraw/zinc/34/55/81/178345581.db2.gz WKNBPPHPNOZGEZ-UHFFFAOYSA-N 1 0 228.339 3.170 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1cc(C)cc(C)c1 ZINC000011851008 177889047 /nfs/dbraw/zinc/88/90/47/177889047.db2.gz XGIRWOWDCAMGLD-UHFFFAOYSA-N 1 0 228.339 3.170 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1ccccc1Cl ZINC000011851009 342843735 /nfs/dbraw/zinc/84/37/35/342843735.db2.gz FKDDGNIEJXESJR-UHFFFAOYSA-N 1 0 234.730 3.206 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1cccc(Cl)c1 ZINC000011851010 346879519 /nfs/dbraw/zinc/87/95/19/346879519.db2.gz NLQAPYPKNXWJEC-UHFFFAOYSA-N 1 0 234.730 3.206 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1ccc(Cl)cc1 ZINC000011851011 346879416 /nfs/dbraw/zinc/87/94/16/346879416.db2.gz ZHLCCBOPFMQAHL-UHFFFAOYSA-N 1 0 234.730 3.206 40 10 BGCBRO C[O+]=NN(O)C=Cc1cccc2ccccc12 ZINC000012417239 173493115 /nfs/dbraw/zinc/49/31/15/173493115.db2.gz DZLIJWSVSKAZSV-WHCIUJLISA-N 1 0 228.251 3.334 40 10 BGCBRO CC[N@H+](Cc1ccco1)Cc1ccccc1O ZINC000013993021 342875233 /nfs/dbraw/zinc/87/52/33/342875233.db2.gz QAHITFWUFPBECV-UHFFFAOYSA-N 1 0 231.295 3.007 40 10 BGCBRO C[C@@H]([NH3+])c1ccc(N2CCCC[C@@H]2C)cc1 ZINC000015937445 132323031 /nfs/dbraw/zinc/32/30/31/132323031.db2.gz IXUBJEJWOXWWDA-NWDGAFQWSA-N 1 0 218.344 3.085 40 10 BGCBRO C[C@H]([NH3+])c1ccc(N2CCCC[C@@H]2C)cc1 ZINC000015937447 132323048 /nfs/dbraw/zinc/32/30/48/132323048.db2.gz IXUBJEJWOXWWDA-RYUDHWBXSA-N 1 0 218.344 3.085 40 10 BGCBRO CCC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019473824 169265935 /nfs/dbraw/zinc/26/59/35/169265935.db2.gz RSWJZNHQYAXCRF-UHFFFAOYSA-N 1 0 215.296 3.045 40 10 BGCBRO CC(C)[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019880487 167117738 /nfs/dbraw/zinc/11/77/38/167117738.db2.gz ZPMDMMJMLQAGQD-UHFFFAOYSA-N 1 0 215.296 3.043 40 10 BGCBRO CC[C@@H](C)[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019881987 188006091 /nfs/dbraw/zinc/00/60/91/188006091.db2.gz HNXFNTOVWDIQKT-LLVKDONJSA-N 1 0 229.323 3.434 40 10 BGCBRO CC[C@H](C)[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019881988 171342351 /nfs/dbraw/zinc/34/23/51/171342351.db2.gz HNXFNTOVWDIQKT-NSHDSACASA-N 1 0 229.323 3.434 40 10 BGCBRO CC(C)C[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019882995 167007882 /nfs/dbraw/zinc/00/78/82/167007882.db2.gz XJUWQPXQHQILCQ-UHFFFAOYSA-N 1 0 229.323 3.291 40 10 BGCBRO N#[N+]N(c1ccccc1)c1ccc(N)cc1 ZINC000020230887 384601653 /nfs/dbraw/zinc/60/16/53/384601653.db2.gz GLWJYGYULKIDTR-UHFFFAOYSA-N 1 0 211.248 3.175 40 10 BGCBRO CC[NH2+]Cc1cc(C)n(-c2ccccc2)c1C ZINC000034938195 170125693 /nfs/dbraw/zinc/12/56/93/170125693.db2.gz KPCGDZSGUQTIOX-UHFFFAOYSA-N 1 0 228.339 3.204 40 10 BGCBRO C[C@@H]([NH3+])c1ccc(N2CCCC[C@H]2C)cc1 ZINC000035401819 132338126 /nfs/dbraw/zinc/33/81/26/132338126.db2.gz IXUBJEJWOXWWDA-VXGBXAGGSA-N 1 0 218.344 3.085 40 10 BGCBRO Cc1ccc(-c2ccccc2)n1C1CC[NH2+]CC1 ZINC000040434192 178326445 /nfs/dbraw/zinc/32/64/45/178326445.db2.gz AOARPCRGOBWCFY-UHFFFAOYSA-N 1 0 240.350 3.388 40 10 BGCBRO C1=C([NH+]2CCCCCC2)Cc2ccccc21 ZINC000055120952 385713129 /nfs/dbraw/zinc/71/31/29/385713129.db2.gz SCXYKHZLDIOYNQ-UHFFFAOYSA-N 1 0 213.324 3.460 40 10 BGCBRO Cc1cc(C[NH3+])c(C)n1-c1cc(C)ccc1C ZINC000057518039 178462514 /nfs/dbraw/zinc/46/25/14/178462514.db2.gz IOJBPXCVGJYRMG-UHFFFAOYSA-N 1 0 228.339 3.170 40 10 BGCBRO CC(C)C[NH+](CC(C)C)c1ccc(N)cc1 ZINC000057580333 343789389 /nfs/dbraw/zinc/78/93/89/343789389.db2.gz UKKXAOCIYFAEBL-UHFFFAOYSA-N 1 0 220.360 3.387 40 10 BGCBRO [NH3+]CCCN1c2ccccc2Oc2ccccc21 ZINC000059210744 132368606 /nfs/dbraw/zinc/36/86/06/132368606.db2.gz NQMMSXVDMCIGIK-UHFFFAOYSA-N 1 0 240.306 3.279 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccc(C)cc2)c1C ZINC000113704302 173386126 /nfs/dbraw/zinc/38/61/26/173386126.db2.gz KTGODFGUPHBKMR-UHFFFAOYSA-N 1 0 228.339 3.122 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccccc2C)c1C ZINC000223664975 173385778 /nfs/dbraw/zinc/38/57/78/173385778.db2.gz CSUZLCZRCYAHFT-UHFFFAOYSA-N 1 0 228.339 3.122 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2cccc(C)c2)c1C ZINC000223665544 173386357 /nfs/dbraw/zinc/38/63/57/173386357.db2.gz UHPDLTBSEJSRKZ-UHFFFAOYSA-N 1 0 228.339 3.122 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2cccc(C)c2C)c1C ZINC000223666122 173385744 /nfs/dbraw/zinc/38/57/44/173385744.db2.gz RONXKVQXGTWEMK-UHFFFAOYSA-N 1 0 242.366 3.430 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccc(C)cc2C)c1C ZINC000223666596 173385765 /nfs/dbraw/zinc/38/57/65/173385765.db2.gz WADIXSHJQVJRHD-UHFFFAOYSA-N 1 0 242.366 3.430 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2cc(C)ccc2C)c1C ZINC000223667179 173386103 /nfs/dbraw/zinc/38/61/03/173386103.db2.gz RTQSNXRHTYPRMY-UHFFFAOYSA-N 1 0 242.366 3.430 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccc(C)c(C)c2)c1C ZINC000223667798 173386012 /nfs/dbraw/zinc/38/60/12/173386012.db2.gz MZWWZIKWVVCDTA-UHFFFAOYSA-N 1 0 242.366 3.430 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2cc(C)cc(C)c2)c1C ZINC000223668418 173386426 /nfs/dbraw/zinc/38/64/26/173386426.db2.gz GMDCVFNAGFLMFE-UHFFFAOYSA-N 1 0 242.366 3.430 40 10 BGCBRO CC[NH2+]Cc1cc(C)n(-c2ccccc2F)c1C ZINC000223669065 170125208 /nfs/dbraw/zinc/12/52/08/170125208.db2.gz XMMCPWCRXJWEOT-UHFFFAOYSA-N 1 0 246.329 3.343 40 10 BGCBRO CC[NH2+]Cc1cc(C)n(-c2ccc(F)cc2)c1C ZINC000223669634 170125609 /nfs/dbraw/zinc/12/56/09/170125609.db2.gz PYHCLZXJKUDXDF-UHFFFAOYSA-N 1 0 246.329 3.343 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccccc2Cl)c1C ZINC000223670161 173386186 /nfs/dbraw/zinc/38/61/86/173386186.db2.gz CBHSHYFTQSCSKB-UHFFFAOYSA-N 1 0 248.757 3.467 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000223670735 173385849 /nfs/dbraw/zinc/38/58/49/173385849.db2.gz AEVDGTAUQKSBPG-UHFFFAOYSA-N 1 0 248.757 3.467 40 10 BGCBRO C[NH2+]Cc1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000223671298 173386431 /nfs/dbraw/zinc/38/64/31/173386431.db2.gz ZEDGJAUFNDEDQC-UHFFFAOYSA-N 1 0 248.757 3.467 40 10 BGCBRO CCN1c2ccc(C[NH3+])cc2[C@@H](C)CC1(C)C ZINC000223779570 386100928 /nfs/dbraw/zinc/10/09/28/386100928.db2.gz GTJOLNAXMXWPMK-NSHDSACASA-N 1 0 232.371 3.257 40 10 BGCBRO Cc1cc2c(cc1C[NH3+])[C@@H](C)CC(C)(C)N2C ZINC000223779897 386100396 /nfs/dbraw/zinc/10/03/96/386100396.db2.gz HCTSTROYFSHKQR-NSHDSACASA-N 1 0 232.371 3.176 40 10 BGCBRO Cc1cc2c(cc1C[NH3+])[C@H](C)CC(C)(C)N2C ZINC000223779949 386100998 /nfs/dbraw/zinc/10/09/98/386100998.db2.gz HCTSTROYFSHKQR-LLVKDONJSA-N 1 0 232.371 3.176 40 10 BGCBRO C[C@@H]1CC(C)(C)N(C)c2cc(F)c(C[NH3+])cc21 ZINC000223780938 386100612 /nfs/dbraw/zinc/10/06/12/386100612.db2.gz PTVRSMLWEKJDKV-SECBINFHSA-N 1 0 236.334 3.006 40 10 BGCBRO C[C@H]1CC(C)(C)N(C)c2cc(F)c(C[NH3+])cc21 ZINC000223780993 386100016 /nfs/dbraw/zinc/10/00/16/386100016.db2.gz PTVRSMLWEKJDKV-VIFPVBQESA-N 1 0 236.334 3.006 40 10 BGCBRO C[NH2+]Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C ZINC000223781972 386100283 /nfs/dbraw/zinc/10/02/83/386100283.db2.gz AIHBYAONNMBODK-NSHDSACASA-N 1 0 232.371 3.128 40 10 BGCBRO C[NH2+]Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C ZINC000223782025 386099933 /nfs/dbraw/zinc/09/99/33/386099933.db2.gz AIHBYAONNMBODK-LLVKDONJSA-N 1 0 232.371 3.128 40 10 BGCBRO C[NH2+]Cc1cc2c(cc1C)N(C)C(C)(C)C[C@@H]2C ZINC000223782517 536468807 /nfs/dbraw/zinc/46/88/07/536468807.db2.gz ATFHOQGBMSMOEM-LBPRGKRZSA-N 1 0 246.398 3.436 40 10 BGCBRO CCN1c2ccc(C[NH3+])cc2C(C)=CC1(C)C ZINC000223795262 386102267 /nfs/dbraw/zinc/10/22/67/386102267.db2.gz HGGCPOZURULPBP-UHFFFAOYSA-N 1 0 230.355 3.167 40 10 BGCBRO Cc1cc2c(cc1C[NH3+])C(C)=CC(C)(C)N2C ZINC000223795560 386102891 /nfs/dbraw/zinc/10/28/91/386102891.db2.gz UDXIHILJPWZDIZ-UHFFFAOYSA-N 1 0 230.355 3.085 40 10 BGCBRO CCN1c2cc(C)c(C[NH3+])cc2C(C)=CC1(C)C ZINC000223795652 535785211 /nfs/dbraw/zinc/78/52/11/535785211.db2.gz AWGJOPIUWROPSF-UHFFFAOYSA-N 1 0 244.382 3.476 40 10 BGCBRO CCN1c2cc(F)c(C[NH3+])cc2C(C)=CC1(C)C ZINC000223796340 386101965 /nfs/dbraw/zinc/10/19/65/386101965.db2.gz QYVXDGCBYDDOAI-UHFFFAOYSA-N 1 0 248.345 3.306 40 10 BGCBRO C[NH2+]Cc1ccc2c(c1)C(C)=CC(C)(C)N2C ZINC000223797065 386102830 /nfs/dbraw/zinc/10/28/30/386102830.db2.gz GSLOWMVHNORUHK-UHFFFAOYSA-N 1 0 230.355 3.038 40 10 BGCBRO CCN1c2ccc(C[NH2+]C)cc2C(C)=CC1(C)C ZINC000223797149 386103276 /nfs/dbraw/zinc/10/32/76/386103276.db2.gz GPXZOQWEUSXZIE-UHFFFAOYSA-N 1 0 244.382 3.428 40 10 BGCBRO C[NH2+]Cc1cc2c(cc1C)N(C)C(C)(C)C=C2C ZINC000223797475 386101719 /nfs/dbraw/zinc/10/17/19/386101719.db2.gz CGBDSJKYWLFQAY-UHFFFAOYSA-N 1 0 244.382 3.346 40 10 BGCBRO C[NH2+]Cc1cc2c(cc1F)N(C)C(C)(C)C=C2C ZINC000223798280 386101892 /nfs/dbraw/zinc/10/18/92/386101892.db2.gz FYJIVMCHXLFOJW-UHFFFAOYSA-N 1 0 248.345 3.177 40 10 BGCBRO CC[NH2+]Cc1ccc2c(c1)C(C)=CC(C)(C)N2C ZINC000223799120 535479862 /nfs/dbraw/zinc/47/98/62/535479862.db2.gz BQYXNPIMSOSXMQ-UHFFFAOYSA-N 1 0 244.382 3.428 40 10 BGCBRO Cc1cc(C[NH+](C)C)c(C)n1-c1ccc(C)cc1 ZINC000226033179 178346539 /nfs/dbraw/zinc/34/65/39/178346539.db2.gz HPNFTPAAEQFSAL-UHFFFAOYSA-N 1 0 242.366 3.464 40 10 BGCBRO C[NH2+]Cc1cc2c(cc1C)N(C)C(C)(C)C[C@H]2C ZINC000260714140 323119570 /nfs/dbraw/zinc/11/95/70/323119570.db2.gz ATFHOQGBMSMOEM-GFCCVEGCSA-N 1 0 246.398 3.436 40 10 BGCBRO CCN1c2ccc(C[NH3+])cc2[C@H](C)CC1(C)C ZINC000260716868 323118978 /nfs/dbraw/zinc/11/89/78/323118978.db2.gz GTJOLNAXMXWPMK-LLVKDONJSA-N 1 0 232.371 3.257 40 10 BGCBRO