smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1 ZINC000299781171 373612484 /nfs/dbraw/zinc/61/24/84/373612484.db2.gz DFFLTBBXNBHLCB-UHFFFAOYSA-N 1 1 296.414 3.197 50 10 CGCAMO Cn1cc(C[N@@H+](C)Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000071123905 392188173 /nfs/dbraw/zinc/18/81/73/392188173.db2.gz HENMNAFUYSPPTL-UHFFFAOYSA-N 1 1 298.434 3.042 50 10 CGCAMO C[N@@H+](Cc1ccco1)Cc1cc(-c2ncccn2)ccc1O ZINC000011871524 625969802 /nfs/dbraw/zinc/96/98/02/625969802.db2.gz TWIDKBSIFGPCMU-UHFFFAOYSA-N 1 1 295.342 3.074 50 10 CGCAMO Cc1ccsc1C[N@H+](C)Cc1cc2c(cc1O)OCO2 ZINC000014168349 368675505 /nfs/dbraw/zinc/67/55/05/368675505.db2.gz WUAQRCXJJPDDGK-UHFFFAOYSA-N 1 1 291.372 3.123 50 10 CGCAMO Cc1ccc(O)c(CNc2[nH]c3ccccc3[nH+]2)c1 ZINC000000285479 368333445 /nfs/dbraw/zinc/33/34/45/368333445.db2.gz RRJPGPRPHYFFOV-UHFFFAOYSA-N 1 1 253.305 3.189 50 10 CGCAMO CCOc1cccc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000000757136 368393502 /nfs/dbraw/zinc/39/35/02/368393502.db2.gz DIAOAASRHKYRGH-UHFFFAOYSA-N 1 1 283.371 3.349 50 10 CGCAMO Cc1c(O)c(C[NH+](C)C)cc2c3ccccc3c(=O)oc12 ZINC000005047288 368561325 /nfs/dbraw/zinc/56/13/25/368561325.db2.gz MOGCSGUMZOTCPB-UHFFFAOYSA-N 1 1 283.327 3.022 50 10 CGCAMO Cn1cncc1C[N@@H+](C)Cc1ccc(N2CCCCC2)cc1 ZINC000095409276 370183591 /nfs/dbraw/zinc/18/35/91/370183591.db2.gz JQUOIHCOMLZMLJ-UHFFFAOYSA-N 1 1 298.434 3.042 50 10 CGCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@H]1CCO[C@H](C)C1 ZINC000095466182 370198319 /nfs/dbraw/zinc/19/83/19/370198319.db2.gz HLXLETNLSSFQGV-WBVHZDCISA-N 1 1 290.451 3.390 50 10 CGCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@@H]1CCO[C@H](C)C1 ZINC000095466181 370198378 /nfs/dbraw/zinc/19/83/78/370198378.db2.gz HLXLETNLSSFQGV-NVXWUHKLSA-N 1 1 290.451 3.390 50 10 CGCAMO COc1ccc(CNc2ccc3c(c2)[nH+]cn3C)cc1 ZINC000000237895 368321439 /nfs/dbraw/zinc/32/14/39/368321439.db2.gz AHACXCIWDOFLAO-UHFFFAOYSA-N 1 1 267.332 3.194 50 10 CGCAMO C[C@@H]1C[N@H+](Cc2c(O)ccc3ccccc32)C[C@H](C)O1 ZINC000012418024 368613452 /nfs/dbraw/zinc/61/34/52/368613452.db2.gz XQGBNZQDVMIJNZ-BETUJISGSA-N 1 1 271.360 3.155 50 10 CGCAMO Cc1cc[nH+]c(NCc2cc(Br)ccc2O)c1 ZINC000018323151 368742992 /nfs/dbraw/zinc/74/29/92/368742992.db2.gz SHAPZFMTIWZTAS-UHFFFAOYSA-N 1 1 293.164 3.470 50 10 CGCAMO CC(C)[N@H+](Cc1ccc(N)cc1)C[C@@H]1CCCCO1 ZINC000036231146 369014054 /nfs/dbraw/zinc/01/40/54/369014054.db2.gz KMSRLKVYONMKLC-INIZCTEOSA-N 1 1 262.397 3.048 50 10 CGCAMO COc1ccc(CNc2ccc3c(c2)[nH+]cn3C)cc1OC ZINC000000372891 368352170 /nfs/dbraw/zinc/35/21/70/368352170.db2.gz KAEDARUYRYNSMM-UHFFFAOYSA-N 1 1 297.358 3.203 50 10 CGCAMO Cc1cc(C)n(CCC[N@H+](C)Cc2cc(C)ccc2O)n1 ZINC000065369710 369669266 /nfs/dbraw/zinc/66/92/66/369669266.db2.gz BHXGMRMUDAXPRB-UHFFFAOYSA-N 1 1 287.407 3.036 50 10 CGCAMO CC[C@@H]1c2cccn2CC[N@@H+]1Cc1cccc(OC)c1O ZINC000065492681 369679674 /nfs/dbraw/zinc/67/96/74/369679674.db2.gz PKZZABGSCRHVJR-CQSZACIVSA-N 1 1 286.375 3.169 50 10 CGCAMO CC(C)C[C@H]1C[N@@H+](Cc2ccccc2O)[C@H](C(C)C)CN1 ZINC000072233630 345406879 /nfs/dbraw/zinc/40/68/79/345406879.db2.gz CNMFUWYITBRDRU-IRXDYDNUSA-N 1 1 290.451 3.237 50 10 CGCAMO CC(C)C[C@H]1CN(Cc2ccccc2O)[C@H](C(C)C)C[NH2+]1 ZINC000072233630 345406884 /nfs/dbraw/zinc/40/68/84/345406884.db2.gz CNMFUWYITBRDRU-IRXDYDNUSA-N 1 1 290.451 3.237 50 10 CGCAMO C[C@@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000016662753 368719889 /nfs/dbraw/zinc/71/98/89/368719889.db2.gz SIGMHOKIHYUICP-SNVBAGLBSA-N 1 1 284.197 3.387 50 10 CGCAMO CC[N@@H+](Cc1ccccc1)Cc1cccc(OC)c1O ZINC000023282233 368820622 /nfs/dbraw/zinc/82/06/22/368820622.db2.gz AKNSWHCNNWMZCI-UHFFFAOYSA-N 1 1 271.360 3.423 50 10 CGCAMO CC(C)[N@H+](Cc1ccc(N)cc1)C[C@H]1CCCCO1 ZINC000036231147 369014683 /nfs/dbraw/zinc/01/46/83/369014683.db2.gz KMSRLKVYONMKLC-MRXNPFEDSA-N 1 1 262.397 3.048 50 10 CGCAMO C[N@@H+](Cc1ccccc1O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000170591469 372639518 /nfs/dbraw/zinc/63/95/18/372639518.db2.gz JLIKXXYCZQPDJU-HZPDHXFCSA-N 1 1 253.345 3.380 50 10 CGCAMO CC(=O)c1cc(Cl)cc(Cn2c[nH+]c(C)c2C)c1O ZINC000072312086 176367424 /nfs/dbraw/zinc/36/74/24/176367424.db2.gz LVPDEWZXYZWFJK-UHFFFAOYSA-N 1 1 278.739 3.110 50 10 CGCAMO Oc1c(C[NH+]2CCCC2)cc(Cl)c2cccnc12 ZINC000019345333 170776166 /nfs/dbraw/zinc/77/61/66/170776166.db2.gz RDPPAFUSURGOAA-UHFFFAOYSA-N 1 1 262.740 3.190 50 10 CGCAMO CCCCOc1ccc(/N=N/c2ccc(N)[nH+]c2N)cn1 ZINC000015990251 368705966 /nfs/dbraw/zinc/70/59/66/368705966.db2.gz WAWDOEHEAULMGC-FMQUCBEESA-N 1 1 286.339 3.235 50 10 CGCAMO CC[C@@H]1C[N@@H+](Cc2c(O)ccc3ccccc32)CCO1 ZINC000013007929 391930893 /nfs/dbraw/zinc/93/08/93/391930893.db2.gz JNKJLVFYDVEMQY-CQSZACIVSA-N 1 1 271.360 3.156 50 10 CGCAMO Oc1ccc(-c2ccccc2)cc1C[N@@H+]1CCC[C@@H](O)C1 ZINC000012190867 368605519 /nfs/dbraw/zinc/60/55/19/368605519.db2.gz LYWFRCHGEADYAL-QGZVFWFLSA-N 1 1 283.371 3.016 50 10 CGCAMO COc1cccc(O)c1C[N@@H+](C)Cc1sccc1C ZINC000065527032 369682668 /nfs/dbraw/zinc/68/26/68/369682668.db2.gz LRIJNIYXVGMLJO-UHFFFAOYSA-N 1 1 277.389 3.403 50 10 CGCAMO Cc1nc(N[C@@H](C)c2ccccc2O)c(C)c(C)[nH+]1 ZINC000091724508 180241424 /nfs/dbraw/zinc/24/14/24/180241424.db2.gz YTWQIMPZYMMNAZ-NSHDSACASA-N 1 1 257.337 3.281 50 10 CGCAMO CC[C@H](C)Cc1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1 ZINC000008729835 287563948 /nfs/dbraw/zinc/56/39/48/287563948.db2.gz FAVRAVSICFFZOJ-ZDUSSCGKSA-N 1 1 278.440 3.104 50 10 CGCAMO C[C@H]1CCC[N@H+](Cc2cc(-c3ncccn3)ccc2O)C1 ZINC000011838824 368597135 /nfs/dbraw/zinc/59/71/35/368597135.db2.gz UYUJJAPIWJPUKM-ZDUSSCGKSA-N 1 1 283.375 3.081 50 10 CGCAMO C[C@H]1CCC[N@@H+](Cc2cc(-c3ncccn3)ccc2O)C1 ZINC000011838824 368597140 /nfs/dbraw/zinc/59/71/40/368597140.db2.gz UYUJJAPIWJPUKM-ZDUSSCGKSA-N 1 1 283.375 3.081 50 10 CGCAMO C[N@@H+](Cc1ccccc1O)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000055370488 369516556 /nfs/dbraw/zinc/51/65/56/369516556.db2.gz TUNXYINGEGMWPU-DOTOQJQBSA-N 1 1 288.435 3.089 50 10 CGCAMO C[N@H+](Cc1ccccc1O)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000055370488 369516557 /nfs/dbraw/zinc/51/65/57/369516557.db2.gz TUNXYINGEGMWPU-DOTOQJQBSA-N 1 1 288.435 3.089 50 10 CGCAMO Oc1cc2c(cc1C[N@H+]1CCO[C@@H]3CCCC[C@@H]31)CCC2 ZINC000077444662 541912619 /nfs/dbraw/zinc/91/26/19/541912619.db2.gz HJWJJICWKSIEKO-FUHWJXTLSA-N 1 1 287.403 3.024 50 10 CGCAMO CCC[C@@H](C)c1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1 ZINC000008729832 170350784 /nfs/dbraw/zinc/35/07/84/170350784.db2.gz AXCAGFCIWIIIHF-CYBMUJFWSA-N 1 1 278.440 3.419 50 10 CGCAMO C[N@H+](Cc1cc[nH]n1)Cc1cc(-c2ccccc2)ccc1O ZINC000011974131 625976403 /nfs/dbraw/zinc/97/64/03/625976403.db2.gz TXZNVPVNMWRIEO-UHFFFAOYSA-N 1 1 293.370 3.414 50 10 CGCAMO C[N@@H+](Cc1cc[nH]n1)Cc1cc(-c2ccccc2)ccc1O ZINC000011974131 625976405 /nfs/dbraw/zinc/97/64/05/625976405.db2.gz TXZNVPVNMWRIEO-UHFFFAOYSA-N 1 1 293.370 3.414 50 10 CGCAMO Cc1cc([C@H]2CCC[N@H+]2Cc2ccccc2O)no1 ZINC000021720710 171320911 /nfs/dbraw/zinc/32/09/11/171320911.db2.gz OGENIJKMAYPJBK-CQSZACIVSA-N 1 1 258.321 3.026 50 10 CGCAMO Cc1ccc2c(c1)C[N@H+](Cc1ccccc1O)C[C@@H](C)O2 ZINC000011840152 281071499 /nfs/dbraw/zinc/07/14/99/281071499.db2.gz MUVKMKIEAOZUTL-CQSZACIVSA-N 1 1 283.371 3.484 50 10 CGCAMO CC[C@@H](c1cccnc1)[N@@H+](C)Cc1cccc(OC)c1O ZINC000065462852 369676973 /nfs/dbraw/zinc/67/69/73/369676973.db2.gz CVGXATSWPYBJCB-HNNXBMFYSA-N 1 1 286.375 3.379 50 10 CGCAMO COc1cccc(O)c1C[N@H+]1CC[C@@H]1c1ccc(F)cc1 ZINC000065526226 369680905 /nfs/dbraw/zinc/68/09/05/369680905.db2.gz MJBMEAWRNOLJLG-OAHLLOKOSA-N 1 1 287.334 3.487 50 10 CGCAMO CC(C)C[C@@H]1C[N@@H+](Cc2ccccc2O)[C@@H](C(C)C)CN1 ZINC000226727052 346307528 /nfs/dbraw/zinc/30/75/28/346307528.db2.gz CNMFUWYITBRDRU-IAGOWNOFSA-N 1 1 290.451 3.237 50 10 CGCAMO CC(C)C[C@@H]1CN(Cc2ccccc2O)[C@@H](C(C)C)C[NH2+]1 ZINC000226727052 346307530 /nfs/dbraw/zinc/30/75/30/346307530.db2.gz CNMFUWYITBRDRU-IAGOWNOFSA-N 1 1 290.451 3.237 50 10 CGCAMO CCc1cc2c(C)cc(=O)oc2c(C[NH+](CC)CC)c1O ZINC000000137921 368299931 /nfs/dbraw/zinc/29/99/31/368299931.db2.gz DLIAOCAVYXIOFD-UHFFFAOYSA-N 1 1 289.375 3.211 50 10 CGCAMO Cc1cccnc1C[C@@H](C)[N@@H+](C)Cc1cc(F)ccc1O ZINC000067784906 369728772 /nfs/dbraw/zinc/72/87/72/369728772.db2.gz VLKSDOMSYKJFRR-CYBMUJFWSA-N 1 1 288.366 3.298 50 10 CGCAMO CCC[C@H](C)c1cc(C[NH+](C)C)c([O-])c(C[NH+](C)C)c1 ZINC000008729833 170350943 /nfs/dbraw/zinc/35/09/43/170350943.db2.gz AXCAGFCIWIIIHF-ZDUSSCGKSA-N 1 1 278.440 3.419 50 10 CGCAMO Cc1noc(C)c1[C@H]1CCC[N@H+]1Cc1ccccc1O ZINC000021720714 171321015 /nfs/dbraw/zinc/32/10/15/171321015.db2.gz ILTVOOFUDGAAEC-CQSZACIVSA-N 1 1 272.348 3.334 50 10 CGCAMO CN(C)c1ccc(CNc2[nH+]c3ccccc3n2C)cc1 ZINC000000804342 368396171 /nfs/dbraw/zinc/39/61/71/368396171.db2.gz QOXIBHHKJUEFJA-UHFFFAOYSA-N 1 1 280.375 3.251 50 10 CGCAMO Cc1ccc(O)c(C[N@H+](C)Cc2nc3cc(F)ccc3[nH]2)c1 ZINC000067816940 369730883 /nfs/dbraw/zinc/73/08/83/369730883.db2.gz KKHVJSJZXDYQRF-UHFFFAOYSA-N 1 1 299.349 3.348 50 10 CGCAMO Cc1ccc(O)c(C[N@@H+](C)Cc2nc3cc(F)ccc3[nH]2)c1 ZINC000067816940 369730888 /nfs/dbraw/zinc/73/08/88/369730888.db2.gz KKHVJSJZXDYQRF-UHFFFAOYSA-N 1 1 299.349 3.348 50 10 CGCAMO Oc1cc2c(cc1C[N@H+]1CCO[C@H]3CCCC[C@@H]31)CCC2 ZINC000077444658 541911923 /nfs/dbraw/zinc/91/19/23/541911923.db2.gz HJWJJICWKSIEKO-WMZOPIPTSA-N 1 1 287.403 3.024 50 10 CGCAMO COc1cccc(C[N@@H+]2CCC[C@@H]2c2cc(C)on2)c1O ZINC000021720564 171320960 /nfs/dbraw/zinc/32/09/60/171320960.db2.gz NMIIWFHSSXPBPK-CQSZACIVSA-N 1 1 288.347 3.034 50 10 CGCAMO COc1cccc(C[N@H+]2CCC[C@@H]2c2cc(C)on2)c1O ZINC000021720564 171320962 /nfs/dbraw/zinc/32/09/62/171320962.db2.gz NMIIWFHSSXPBPK-CQSZACIVSA-N 1 1 288.347 3.034 50 10 CGCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@H]1CCO[C@@H](C)C1 ZINC000222196933 376231190 /nfs/dbraw/zinc/23/11/90/376231190.db2.gz HLXLETNLSSFQGV-RDJZCZTQSA-N 1 1 290.451 3.390 50 10 CGCAMO CC1CC[NH+](CCC[NH2+]Cc2cc(Cl)ccc2[O-])CC1 ZINC000020146307 171032606 /nfs/dbraw/zinc/03/26/06/171032606.db2.gz HUUXTFWDGGEAGA-UHFFFAOYSA-N 1 1 296.842 3.257 50 10 CGCAMO Cc1cc([C@@H]2CCC[N@H+]2Cc2ccccc2O)on1 ZINC000035511249 172242343 /nfs/dbraw/zinc/24/23/43/172242343.db2.gz UHWUWSJSYYGKER-ZDUSSCGKSA-N 1 1 258.321 3.026 50 10 CGCAMO CN(C)c1ccc(CNC2CC(C)(C)[NH2+]C(C)(C)C2)cc1 ZINC000000140664 368301233 /nfs/dbraw/zinc/30/12/33/368301233.db2.gz QHOMAMNYIIILEC-UHFFFAOYSA-N 1 1 289.467 3.151 50 10 CGCAMO CCOc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(N)c2c1 ZINC000003882549 273708803 /nfs/dbraw/zinc/70/88/03/273708803.db2.gz NDKYICANXPTKKC-UHFFFAOYSA-N 1 1 283.287 3.277 50 10 CGCAMO Cc1cc(O)c(C[NH+]2CCN(C3CCCC3)CC2)cc1C ZINC000071872209 392192913 /nfs/dbraw/zinc/19/29/13/392192913.db2.gz MGYOCEZPLSENJD-UHFFFAOYSA-N 1 1 288.435 3.069 50 10 CGCAMO C[C@@H]1CCCC[N@@H+]1Cc1cc(-c2ncccn2)ccc1O ZINC000822409505 800460853 /nfs/dbraw/zinc/46/08/53/800460853.db2.gz ATVDGDAUJJQNGX-CYBMUJFWSA-N 1 1 283.375 3.224 50 10 CGCAMO C[C@@H]1CCCC[N@H+]1Cc1cc(-c2ncccn2)ccc1O ZINC000822409505 800460858 /nfs/dbraw/zinc/46/08/58/800460858.db2.gz ATVDGDAUJJQNGX-CYBMUJFWSA-N 1 1 283.375 3.224 50 10 CGCAMO C[N@H+](Cc1cc2c(cc1O)OCO2)CC1CCCCC1 ZINC000012983712 368638806 /nfs/dbraw/zinc/63/88/06/368638806.db2.gz YAPVWFNPQPBBPM-UHFFFAOYSA-N 1 1 277.364 3.133 50 10 CGCAMO Cc1cc([C@H]2CCC[N@H+]2Cc2ccccc2O)on1 ZINC000035511250 172242547 /nfs/dbraw/zinc/24/25/47/172242547.db2.gz UHWUWSJSYYGKER-CYBMUJFWSA-N 1 1 258.321 3.026 50 10 CGCAMO CC(C)C[C@@H]1C[N@@H+](Cc2ccccc2O)[C@H](C(C)C)CN1 ZINC000072233629 345407148 /nfs/dbraw/zinc/40/71/48/345407148.db2.gz CNMFUWYITBRDRU-SJORKVTESA-N 1 1 290.451 3.237 50 10 CGCAMO CC(C)C[C@@H]1CN(Cc2ccccc2O)[C@H](C(C)C)C[NH2+]1 ZINC000072233629 345407151 /nfs/dbraw/zinc/40/71/51/345407151.db2.gz CNMFUWYITBRDRU-SJORKVTESA-N 1 1 290.451 3.237 50 10 CGCAMO C[N@@H+](Cc1ccc(O)c(O)c1)Cc1cnc2ccccc2c1 ZINC000067947687 369736252 /nfs/dbraw/zinc/73/62/52/369736252.db2.gz OCNIHFBFZCAWDK-UHFFFAOYSA-N 1 1 294.354 3.278 50 10 CGCAMO Oc1cc2c(cc1C[N@H+]1CCO[C@H]3CCCC[C@H]31)CCC2 ZINC000230071595 393023234 /nfs/dbraw/zinc/02/32/34/393023234.db2.gz HJWJJICWKSIEKO-AEFFLSMTSA-N 1 1 287.403 3.024 50 10 CGCAMO COCC[N@@H+](Cc1cccs1)Cc1cccc(C)c1O ZINC000055036638 622809310 /nfs/dbraw/zinc/80/93/10/622809310.db2.gz GEEYYVFMYRMVHA-UHFFFAOYSA-N 1 1 291.416 3.411 50 10 CGCAMO COc1cccc(-c2ccc(O)c(C[N@@H+](C)C(C)C)c2)n1 ZINC000012248035 368606138 /nfs/dbraw/zinc/60/61/38/368606138.db2.gz BVYLWQNCYUYJQQ-UHFFFAOYSA-N 1 1 286.375 3.303 50 10 CGCAMO COc1cccc(CNc2ccc3c(c2)[nH+]cn3C)c1 ZINC000000423347 368362566 /nfs/dbraw/zinc/36/25/66/368362566.db2.gz NXAHBBNOVKKQNA-UHFFFAOYSA-N 1 1 267.332 3.194 50 10 CGCAMO CC[C@H]1C[N@@H+](Cc2c(O)ccc3ccccc32)CCO1 ZINC000013007931 391931138 /nfs/dbraw/zinc/93/11/38/391931138.db2.gz JNKJLVFYDVEMQY-AWEZNQCLSA-N 1 1 271.360 3.156 50 10 CGCAMO C[C@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1 ZINC000016662754 368719839 /nfs/dbraw/zinc/71/98/39/368719839.db2.gz SIGMHOKIHYUICP-JTQLQIEISA-N 1 1 284.197 3.387 50 10 CGCAMO C[C@@H](c1ccncc1)[N@@H+](C)Cc1cc(F)ccc1O ZINC000067934851 369736752 /nfs/dbraw/zinc/73/67/52/369736752.db2.gz HZHHQQBODGRBHS-NSHDSACASA-N 1 1 260.312 3.119 50 10 CGCAMO Oc1ccc2ccncc2c1C[N@H+]1CCc2ccccc2C1 ZINC000014250352 368679979 /nfs/dbraw/zinc/67/99/79/368679979.db2.gz CPWSBNCBZDDBCM-UHFFFAOYSA-N 1 1 290.366 3.499 50 10 CGCAMO CN(C)c1ccc(C[N@@H+](C)CCc2ccccc2)cc1 ZINC000006667521 170224213 /nfs/dbraw/zinc/22/42/13/170224213.db2.gz JXCJMHQWADQOQV-UHFFFAOYSA-N 1 1 268.404 3.427 50 10 CGCAMO C[N@@H+](Cc1ccccc1O)[C@@H]1C[C@H]1c1ccccc1 ZINC000241132739 376776650 /nfs/dbraw/zinc/77/66/50/376776650.db2.gz JLIKXXYCZQPDJU-JKSUJKDBSA-N 1 1 253.345 3.380 50 10 CGCAMO COc1ccccc1CNc1ccc2c(c1)[nH+]cn2C ZINC000000170024 368308323 /nfs/dbraw/zinc/30/83/23/368308323.db2.gz OUIJQPWLWORNHX-UHFFFAOYSA-N 1 1 267.332 3.194 50 10 CGCAMO CC[N@H+](Cc1ccc(N(C)C)cc1)C[C@@H]1CCO[C@@H](C)C1 ZINC000222196880 376231647 /nfs/dbraw/zinc/23/16/47/376231647.db2.gz HLXLETNLSSFQGV-DOTOQJQBSA-N 1 1 290.451 3.390 50 10 CGCAMO CCc1c[nH]nc1[C@H]1CCC[N@@H+](Cc2ccccc2O)C1 ZINC000020996771 171284176 /nfs/dbraw/zinc/28/41/76/171284176.db2.gz 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/nfs/dbraw/zinc/67/73/31/369677331.db2.gz GZGQKVJIWZBYMF-OAHLLOKOSA-N 1 1 284.359 3.133 50 10 CGCAMO C[NH+](C)Cc1c2c(C(=O)c3ccccc3)coc2ccc1O ZINC000004785896 170016875 /nfs/dbraw/zinc/01/68/75/170016875.db2.gz AYBQHIDQEUQFOJ-UHFFFAOYSA-N 1 1 295.338 3.431 50 10 CGCAMO CN(C)c1ccc(C[N@@H+](Cc2cccnc2)C2CC2)cc1 ZINC000071867501 176282471 /nfs/dbraw/zinc/28/24/71/176282471.db2.gz UTAWGLHMIQVULH-UHFFFAOYSA-N 1 1 281.403 3.312 50 10 CGCAMO CC(C)C[C@H]1C[N@@H+](Cc2ccccc2O)[C@@H](C(C)C)CN1 ZINC000226727061 346307376 /nfs/dbraw/zinc/30/73/76/346307376.db2.gz CNMFUWYITBRDRU-DLBZAZTESA-N 1 1 290.451 3.237 50 10 CGCAMO CC(C)C[C@H]1CN(Cc2ccccc2O)[C@@H](C(C)C)C[NH2+]1 ZINC000226727061 346307378 /nfs/dbraw/zinc/30/73/78/346307378.db2.gz CNMFUWYITBRDRU-DLBZAZTESA-N 1 1 290.451 3.237 50 10 CGCAMO COc1cccc(C[N@H+]2CCC[C@H]2c2cc(C)no2)c1O ZINC000064984348 369662698 /nfs/dbraw/zinc/66/26/98/369662698.db2.gz BTRISXXHYFQCGC-ZDUSSCGKSA-N 1 1 288.347 3.034 50 10 CGCAMO CCCCOc1ccc(/N=N\c2ccc(N)[nH+]c2N)cn1 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COc1cccc(C[N@H+]2CCC[C@H]2c2cc(C)on2)c1O ZINC000021720566 171320365 /nfs/dbraw/zinc/32/03/65/171320365.db2.gz NMIIWFHSSXPBPK-AWEZNQCLSA-N 1 1 288.347 3.034 50 10 CGCAMO Cc1[nH+]ccn1/C=C1/C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000033735018 282200938 /nfs/dbraw/zinc/20/09/38/282200938.db2.gz YWXQFUVBRKSHPG-MHWRWJLKSA-N 1 1 294.358 3.072 50 10 CGCAMO COC[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc(C)o1 ZINC000080237332 177629184 /nfs/dbraw/zinc/62/91/84/177629184.db2.gz KCXZTYRYWKINBA-OAHLLOKOSA-N 1 1 287.359 3.000 50 10 CGCAMO COc1cccc(C[N@H+]2CCC[C@@H]2c2cc(C)no2)c1O ZINC000064984350 369662046 /nfs/dbraw/zinc/66/20/46/369662046.db2.gz BTRISXXHYFQCGC-CYBMUJFWSA-N 1 1 288.347 3.034 50 10 CGCAMO Cc1ccc(O)c(C[N@@H+](C)Cc2nc3ccccc3n2C)c1 ZINC000065421393 369675007 /nfs/dbraw/zinc/67/50/07/369675007.db2.gz BOSPBCQDKJXMAX-UHFFFAOYSA-N 1 1 295.386 3.219 50 10 CGCAMO Cc1ccc(O)c(C[N@H+](C)Cc2nc3ccccc3n2C)c1 ZINC000065421393 369675011 /nfs/dbraw/zinc/67/50/11/369675011.db2.gz BOSPBCQDKJXMAX-UHFFFAOYSA-N 1 1 295.386 3.219 50 10 CGCAMO COc1cccc(C[N@H+]2CCC[C@H]2c2ccccn2)c1O ZINC000065458414 369677226 /nfs/dbraw/zinc/67/72/26/369677226.db2.gz GZGQKVJIWZBYMF-HNNXBMFYSA-N 1 1 284.359 3.133 50 10 CGCAMO COc1ccc2c(c1)O[C@H](C)C[N@H+](Cc1ccccc1O)C2 ZINC000055037015 625828073 /nfs/dbraw/zinc/82/80/73/625828073.db2.gz XHBJVDLRWUHQJH-CYBMUJFWSA-N 1 1 299.370 3.184 50 10 CGCAMO CN(C)c1ccc(/C=C/C[N@@H+](C)CCc2ccccn2)cc1 ZINC000006667553 170224137 /nfs/dbraw/zinc/22/41/37/170224137.db2.gz NLKNAQFSIBXYGE-VOTSOKGWSA-N 1 1 295.430 3.335 50 10 CGCAMO Cc1ccc(NCc2cc(Br)ccc2O)[nH+]c1 ZINC000000031566 368273076 /nfs/dbraw/zinc/27/30/76/368273076.db2.gz HAWKCEGJJOBGMS-UHFFFAOYSA-N 1 1 293.164 3.470 50 10 CGCAMO COc1ccc(CNc2ccc3c(c2)[nH+]cn3C)c(OC)c1 ZINC000000423351 368362904 /nfs/dbraw/zinc/36/29/04/368362904.db2.gz FKXYZYIUEODLMK-UHFFFAOYSA-N 1 1 297.358 3.203 50 10 CGCAMO CC[C@H](c1cccnc1)[N@@H+](C)Cc1cccc(OC)c1O ZINC000065462855 369677167 /nfs/dbraw/zinc/67/71/67/369677167.db2.gz CVGXATSWPYBJCB-OAHLLOKOSA-N 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1 266.388 3.311 50 10 CGCAMO Cc1ccc(CNc2ccc3c(c2)[nH+]cn3C)cc1 ZINC000000423327 368362263 /nfs/dbraw/zinc/36/22/63/368362263.db2.gz DPLVOPYZUMUTDL-UHFFFAOYSA-N 1 1 251.333 3.494 50 10 CGCAMO C[C@@H]1CCC[N@H+](Cc2cc(-c3ncccn3)ccc2O)C1 ZINC000011838822 368597313 /nfs/dbraw/zinc/59/73/13/368597313.db2.gz UYUJJAPIWJPUKM-CYBMUJFWSA-N 1 1 283.375 3.081 50 10 CGCAMO C[C@@H]1CCC[N@@H+](Cc2cc(-c3ncccn3)ccc2O)C1 ZINC000011838822 368597317 /nfs/dbraw/zinc/59/73/17/368597317.db2.gz UYUJJAPIWJPUKM-CYBMUJFWSA-N 1 1 283.375 3.081 50 10 CGCAMO COC[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1ccc(C)o1 ZINC000080237335 369985706 /nfs/dbraw/zinc/98/57/06/369985706.db2.gz KCXZTYRYWKINBA-HNNXBMFYSA-N 1 1 287.359 3.000 50 10 CGCAMO Cc1ccc(C)n1-c1ncccc1O[C@@]12CC[N@@H+](C1)CCC2 ZINC000067818723 260253704 /nfs/dbraw/zinc/25/37/04/260253704.db2.gz GRMTWWIXWAKMGT-SFHVURJKSA-N 1 1 297.402 3.106 50 10 CGCAMO Cc1c(C)c(=O)oc2c(C)c(O)c(C[NH+]3CCCC3)cc12 ZINC000009576217 280223078 /nfs/dbraw/zinc/22/30/78/280223078.db2.gz UBMSCTPURQZKEZ-UHFFFAOYSA-N 1 1 287.359 3.020 50 10 CGCAMO CN(C)c1ccc(CNc2ccc3c(c2)[nH+]cn3C)cc1 ZINC000000423337 368362362 /nfs/dbraw/zinc/36/23/62/368362362.db2.gz MPTKPCRRQZIYSZ-UHFFFAOYSA-N 1 1 280.375 3.251 50 10 CGCAMO COc1cccc(C[N@@H+](C)C2Cc3ccccc3C2)c1O ZINC000065528243 369682645 /nfs/dbraw/zinc/68/26/45/369682645.db2.gz ADYGRNSZIZQPNA-UHFFFAOYSA-N 1 1 283.371 3.000 50 10 CGCAMO Oc1ccc(-c2ccccc2)cc1C[N@@H+]1CCC[C@H](O)C1 ZINC000012190868 368605295 /nfs/dbraw/zinc/60/52/95/368605295.db2.gz LYWFRCHGEADYAL-KRWDZBQOSA-N 1 1 283.371 3.016 50 10 CGCAMO COc1cc(C)cc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000089568899 370043763 /nfs/dbraw/zinc/04/37/63/370043763.db2.gz HWAOJIWFWFXLLY-UHFFFAOYSA-N 1 1 283.371 3.268 50 10 CGCAMO CCN(CC)c1ccc(C[N@H+]2CCC[C@H](C)C2)c(O)c1 ZINC000016662714 344887059 /nfs/dbraw/zinc/88/70/59/344887059.db2.gz OPKMEPUMHCTSNN-AWEZNQCLSA-N 1 1 276.424 3.470 50 10 CGCAMO Oc1cc2c(cc1C[N@H+]1CCO[C@@H]3CCCC[C@H]31)CCC2 ZINC000230071588 285381986 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