smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH+](CCC)CC[NH+](CCC)CCC ZINC000019228416 169147444 /nfs/dbraw/zinc/14/74/44/169147444.db2.gz HVBXZPOGJMBMLN-UHFFFAOYSA-N 2 2 228.424 3.230 50 0 BGAALP C(C[NH+]1CCCCC1)[NH2+]C1CCCCCCC1 ZINC000019636007 188108071 /nfs/dbraw/zinc/10/80/71/188108071.db2.gz KOCDHOPTNIAIEX-UHFFFAOYSA-N 2 2 238.419 3.175 50 0 BGAALP CC(C)n1c2ccccc2[nH+]c1CCCCC[NH3+] ZINC000019734670 342955257 /nfs/dbraw/zinc/95/52/57/342955257.db2.gz YHMYRTGBJGIMBZ-UHFFFAOYSA-N 2 2 245.370 3.289 50 0 BGAALP Cc1ccc2[nH+]c(C3CCC(C[NH3+])CC3)[nH]c2c1 ZINC000019737163 342955784 /nfs/dbraw/zinc/95/57/84/342955784.db2.gz HVMIDSJYEROFEC-UHFFFAOYSA-N 2 2 243.354 3.104 50 0 BGAALP Cc1ccc2[nH]c(C3CCC(C[NH3+])CC3)[nH+]c2c1 ZINC000019737163 342955783 /nfs/dbraw/zinc/95/57/83/342955783.db2.gz HVMIDSJYEROFEC-UHFFFAOYSA-N 2 2 243.354 3.104 50 0 BGAALP Cc1cccc2[nH]c(C3CCC(C[NH3+])CC3)[nH+]c21 ZINC000019737167 384538719 /nfs/dbraw/zinc/53/87/19/384538719.db2.gz SXVVPKOKPJQJLJ-UHFFFAOYSA-N 2 2 243.354 3.104 50 0 BGAALP Cc1cccc2[nH+]c(C3CCC(C[NH3+])CC3)[nH]c21 ZINC000019737167 384538716 /nfs/dbraw/zinc/53/87/16/384538716.db2.gz SXVVPKOKPJQJLJ-UHFFFAOYSA-N 2 2 243.354 3.104 50 0 BGAALP C[C@@H]([NH2+]CC[NH+](C)C)c1ccc(C(C)(C)C)cc1 ZINC000021962757 384713079 /nfs/dbraw/zinc/71/30/79/384713079.db2.gz OXRFHRNTOFTUNN-CYBMUJFWSA-N 2 2 248.414 3.196 50 0 BGAALP C[C@H]([NH2+]CC[NH+](C)C)c1ccc(C(C)(C)C)cc1 ZINC000021962762 384712530 /nfs/dbraw/zinc/71/25/30/384712530.db2.gz OXRFHRNTOFTUNN-ZDUSSCGKSA-N 2 2 248.414 3.196 50 0 BGAALP CCCCC[NH+](CCCCC)C[C@@H](C)[NH3+] ZINC000032553270 343237643 /nfs/dbraw/zinc/23/76/43/343237643.db2.gz IVAGSJOVCSYTCE-CYBMUJFWSA-N 2 2 214.397 3.016 50 0 BGAALP CCCCC[NH+](CCCCC)C[C@H](C)[NH3+] ZINC000032553271 343237435 /nfs/dbraw/zinc/23/74/35/343237435.db2.gz IVAGSJOVCSYTCE-ZDUSSCGKSA-N 2 2 214.397 3.016 50 0 BGAALP [NH3+]CCCn1c2ccccc2[nH+]c1C1CCCC1 ZINC000038478283 181389462 /nfs/dbraw/zinc/38/94/62/181389462.db2.gz TXOIOEYXSILNPT-UHFFFAOYSA-N 2 2 243.354 3.043 50 0 BGAALP CC[NH+](CC)[C@@H](C[NH3+])c1ccc(C(C)C)cc1 ZINC000038809045 343379488 /nfs/dbraw/zinc/37/94/88/343379488.db2.gz AMRWJRYVRZQCOF-HNNXBMFYSA-N 2 2 234.387 3.152 50 0 BGAALP CC[NH+](CC)[C@H](C[NH3+])c1ccc(C(C)C)cc1 ZINC000038809047 384093623 /nfs/dbraw/zinc/09/36/23/384093623.db2.gz AMRWJRYVRZQCOF-OAHLLOKOSA-N 2 2 234.387 3.152 50 0 BGAALP CC(C)c1ccc([C@@H](C[NH3+])[NH+]2CCCCC2)cc1 ZINC000038809051 343379296 /nfs/dbraw/zinc/37/92/96/343379296.db2.gz MUMHLLSXRYCCFP-MRXNPFEDSA-N 2 2 246.398 3.296 50 0 BGAALP CC(C)c1ccc([C@H](C[NH3+])[NH+]2CCCCC2)cc1 ZINC000038809054 343379565 /nfs/dbraw/zinc/37/95/65/343379565.db2.gz MUMHLLSXRYCCFP-INIZCTEOSA-N 2 2 246.398 3.296 50 0 BGAALP CC(C)(C)c1ccc([C@@H](C[NH3+])[NH+]2CCCC2)cc1 ZINC000038827603 343379225 /nfs/dbraw/zinc/37/92/25/343379225.db2.gz UMMVLVLADCHRPV-OAHLLOKOSA-N 2 2 246.398 3.080 50 0 BGAALP CC(C)(C)c1ccc([C@H](C[NH3+])[NH+]2CCCC2)cc1 ZINC000038827604 188290599 /nfs/dbraw/zinc/29/05/99/188290599.db2.gz UMMVLVLADCHRPV-HNNXBMFYSA-N 2 2 246.398 3.080 50 0 BGAALP CC[NH+](CC)[C@@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000039142602 343386038 /nfs/dbraw/zinc/38/60/38/343386038.db2.gz AEZKGWYRNWWOPF-HNNXBMFYSA-N 2 2 248.414 3.326 50 0 BGAALP CC[NH+](CC)[C@H](C[NH3+])c1ccc(C(C)(C)C)cc1 ZINC000039142604 384109273 /nfs/dbraw/zinc/10/92/73/384109273.db2.gz AEZKGWYRNWWOPF-OAHLLOKOSA-N 2 2 248.414 3.326 50 0 BGAALP [NH3+]CC1(Cc2[nH]c3ccccc3[nH+]2)CCCCC1 ZINC000043413434 181360025 /nfs/dbraw/zinc/36/00/25/181360025.db2.gz HRTYUSIPMFOMJS-UHFFFAOYSA-N 2 2 243.354 3.015 50 0 BGAALP CC(C)[C@@H](C)[N@@H+](Cc1c[nH+]c[nH]1)Cc1ccco1 ZINC000055245372 167370885 /nfs/dbraw/zinc/37/08/85/167370885.db2.gz MEGNGGJBCRQLLD-GFCCVEGCSA-N 2 2 247.342 3.049 50 0 BGAALP CC(C)[C@@H](C)[N@H+](Cc1c[nH+]c[nH]1)Cc1ccco1 ZINC000055245372 167370882 /nfs/dbraw/zinc/37/08/82/167370882.db2.gz MEGNGGJBCRQLLD-GFCCVEGCSA-N 2 2 247.342 3.049 50 0 BGAALP CC(C)[C@H](C)[N@H+](Cc1c[nH+]c[nH]1)Cc1ccco1 ZINC000055245377 191000159 /nfs/dbraw/zinc/00/01/59/191000159.db2.gz MEGNGGJBCRQLLD-LBPRGKRZSA-N 2 2 247.342 3.049 50 0 BGAALP Cc1[nH+]ccn1-c1cc[nH+]c2cc(Cl)ccc21 ZINC000071774326 187294620 /nfs/dbraw/zinc/29/46/20/187294620.db2.gz YFPBKVAIRFAZKR-UHFFFAOYSA-N 2 2 243.697 3.382 50 0 BGAALP c1c[nH+]c(-c2ccc(C[NH+]3CCCCC3)cc2)[nH]1 ZINC000072233437 323237277 /nfs/dbraw/zinc/23/72/77/323237277.db2.gz FZVYUKOWQIQNOQ-UHFFFAOYSA-N 2 2 241.338 3.063 50 0 BGAALP C[NH+](C)C(C)(C)C[NH2+]CC1CCCCCCC1 ZINC000072312284 172395968 /nfs/dbraw/zinc/39/59/68/172395968.db2.gz NKFZTMCRPNDWRZ-UHFFFAOYSA-N 2 2 240.435 3.277 50 0 BGAALP CC(C)(C)[C@@H]1CCC[N@@H+](CCn2cc[nH+]c2)CC1 ZINC000089642966 388357058 /nfs/dbraw/zinc/35/70/58/388357058.db2.gz HGTYDDLWCVRNHC-CQSZACIVSA-N 2 2 249.402 3.031 50 0 BGAALP CC(C)(C)[C@@H]1CCC[N@H+](CCn2cc[nH+]c2)CC1 ZINC000089642966 388357054 /nfs/dbraw/zinc/35/70/54/388357054.db2.gz HGTYDDLWCVRNHC-CQSZACIVSA-N 2 2 249.402 3.031 50 0 BGAALP CC(C)(C)[C@H]1CCC[N@@H+](CCn2cc[nH+]c2)CC1 ZINC000089642967 191022159 /nfs/dbraw/zinc/02/21/59/191022159.db2.gz HGTYDDLWCVRNHC-AWEZNQCLSA-N 2 2 249.402 3.031 50 0 BGAALP CC(C)(C)[C@H]1CCC[N@H+](CCn2cc[nH+]c2)CC1 ZINC000089642967 191022156 /nfs/dbraw/zinc/02/21/56/191022156.db2.gz HGTYDDLWCVRNHC-AWEZNQCLSA-N 2 2 249.402 3.031 50 0 BGAALP c1cn2c([nH+]1)[C@H](C[NH2+]C1CCCCCC1)CCC2 ZINC000089884722 360043248 /nfs/dbraw/zinc/04/32/48/360043248.db2.gz AFDLKGCPGWPUCQ-ZDUSSCGKSA-N 2 2 247.386 3.073 50 0 BGAALP c1cn2c([nH+]1)[C@@H](C[NH2+]C1CCCCCC1)CCC2 ZINC000089884723 360043125 /nfs/dbraw/zinc/04/31/25/360043125.db2.gz AFDLKGCPGWPUCQ-CYBMUJFWSA-N 2 2 247.386 3.073 50 0 BGAALP CC1CCC([NH2+]Cc2cccc3[nH+]ccn32)CC1 ZINC000089922669 168164159 /nfs/dbraw/zinc/16/41/59/168164159.db2.gz GVDRBPDSPUEBIR-UHFFFAOYSA-N 2 2 243.354 3.003 50 0 BGAALP CC[C@H]([NH2+]C[C@@H]1CCCC[N@H+]1C(C)C)C(C)C ZINC000095459382 384911128 /nfs/dbraw/zinc/91/11/28/384911128.db2.gz VQLLEBNVZMWBJS-GJZGRUSLSA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@H]([NH2+]C[C@@H]1CCCC[N@@H+]1C(C)C)C(C)C ZINC000095459382 384911123 /nfs/dbraw/zinc/91/11/23/384911123.db2.gz VQLLEBNVZMWBJS-GJZGRUSLSA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@@H]([NH2+]C[C@@H]1CCCC[N@H+]1C(C)C)C(C)C ZINC000095459383 388774535 /nfs/dbraw/zinc/77/45/35/388774535.db2.gz VQLLEBNVZMWBJS-LSDHHAIUSA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@@H]([NH2+]C[C@@H]1CCCC[N@@H+]1C(C)C)C(C)C ZINC000095459383 388774532 /nfs/dbraw/zinc/77/45/32/388774532.db2.gz VQLLEBNVZMWBJS-LSDHHAIUSA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@H]([NH2+]C[C@H]1CCCC[N@H+]1C(C)C)C(C)C ZINC000095459384 388775404 /nfs/dbraw/zinc/77/54/04/388775404.db2.gz VQLLEBNVZMWBJS-CABCVRRESA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@H]([NH2+]C[C@H]1CCCC[N@@H+]1C(C)C)C(C)C ZINC000095459384 388775401 /nfs/dbraw/zinc/77/54/01/388775401.db2.gz VQLLEBNVZMWBJS-CABCVRRESA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@@H]([NH2+]C[C@H]1CCCC[N@H+]1C(C)C)C(C)C ZINC000095459385 388774500 /nfs/dbraw/zinc/77/45/00/388774500.db2.gz VQLLEBNVZMWBJS-HUUCEWRRSA-N 2 2 240.435 3.274 50 0 BGAALP CC[C@@H]([NH2+]C[C@H]1CCCC[N@@H+]1C(C)C)C(C)C ZINC000095459385 388774495 /nfs/dbraw/zinc/77/44/95/388774495.db2.gz VQLLEBNVZMWBJS-HUUCEWRRSA-N 2 2 240.435 3.274 50 0 BGAALP c1c[nH+]c([C@H]2CCC[N@H+](CC3=CCCCC3)C2)[nH]1 ZINC000335575165 136110883 /nfs/dbraw/zinc/11/08/83/136110883.db2.gz JSCDOFSOEMTFEG-AWEZNQCLSA-N 2 2 245.370 3.090 50 0 BGAALP c1c[nH+]c([C@H]2CCC[N@@H+](CC3=CCCCC3)C2)[nH]1 ZINC000335575165 136110882 /nfs/dbraw/zinc/11/08/82/136110882.db2.gz JSCDOFSOEMTFEG-AWEZNQCLSA-N 2 2 245.370 3.090 50 0 BGAALP c1c[nH+]c([C@@H]2CCC[N@H+](CC3=CCCCC3)C2)[nH]1 ZINC000335575166 136110757 /nfs/dbraw/zinc/11/07/57/136110757.db2.gz JSCDOFSOEMTFEG-CQSZACIVSA-N 2 2 245.370 3.090 50 0 BGAALP c1c[nH+]c([C@@H]2CCC[N@@H+](CC3=CCCCC3)C2)[nH]1 ZINC000335575166 136110756 /nfs/dbraw/zinc/11/07/56/136110756.db2.gz JSCDOFSOEMTFEG-CQSZACIVSA-N 2 2 245.370 3.090 50 0 BGAALP CC1(C)CC[C@@H]([N@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328041 342803558 /nfs/dbraw/zinc/80/35/58/342803558.db2.gz PXEPGANQAXUEJB-CHWSQXEVSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@@H]([N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328041 342803556 /nfs/dbraw/zinc/80/35/56/342803556.db2.gz PXEPGANQAXUEJB-CHWSQXEVSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@H]([N@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328042 384213352 /nfs/dbraw/zinc/21/33/52/384213352.db2.gz PXEPGANQAXUEJB-OLZOCXBDSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@H]([N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328042 384213348 /nfs/dbraw/zinc/21/33/48/384213348.db2.gz PXEPGANQAXUEJB-OLZOCXBDSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@@H]([N@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328043 342803456 /nfs/dbraw/zinc/80/34/56/342803456.db2.gz PXEPGANQAXUEJB-QWHCGFSZSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@@H]([N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328043 342803454 /nfs/dbraw/zinc/80/34/54/342803454.db2.gz PXEPGANQAXUEJB-QWHCGFSZSA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@H]([N@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328044 384212578 /nfs/dbraw/zinc/21/25/78/384212578.db2.gz PXEPGANQAXUEJB-STQMWFEESA-N 2 2 247.386 3.168 50 0 BGAALP CC1(C)CC[C@H]([N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)C1 ZINC000336328044 384212573 /nfs/dbraw/zinc/21/25/73/384212573.db2.gz PXEPGANQAXUEJB-STQMWFEESA-N 2 2 247.386 3.168 50 0 BGAALP Cc1[nH]c(-c2ccc([C@@H](C)[NH+](C)C)cc2)c(C)[nH+]1 ZINC000426436831 384808049 /nfs/dbraw/zinc/80/80/49/384808049.db2.gz YGDXFVAHRFKEQE-LLVKDONJSA-N 2 2 243.354 3.316 50 0 BGAALP Cc1[nH]c(C)c(-c2ccc([C@@H](C)[NH+](C)C)cc2)[nH+]1 ZINC000426436831 384808041 /nfs/dbraw/zinc/80/80/41/384808041.db2.gz YGDXFVAHRFKEQE-LLVKDONJSA-N 2 2 243.354 3.316 50 0 BGAALP Cc1[nH]c(-c2ccc([C@H](C)[NH+](C)C)cc2)c(C)[nH+]1 ZINC000426436838 384806747 /nfs/dbraw/zinc/80/67/47/384806747.db2.gz YGDXFVAHRFKEQE-NSHDSACASA-N 2 2 243.354 3.316 50 0 BGAALP Cc1[nH]c(C)c(-c2ccc([C@H](C)[NH+](C)C)cc2)[nH+]1 ZINC000426436838 384806721 /nfs/dbraw/zinc/80/67/21/384806721.db2.gz YGDXFVAHRFKEQE-NSHDSACASA-N 2 2 243.354 3.316 50 0 BGAALP CCCCc1[nH]c(C[N@@H+](C)C[C@H]2CC2(C)C)c[nH+]1 ZINC000584903355 342713718 /nfs/dbraw/zinc/71/37/18/342713718.db2.gz JCQZDZHHRGEYFJ-GFCCVEGCSA-N 2 2 249.402 3.230 50 0 BGAALP CCCCc1[nH]c(C[N@H+](C)C[C@H]2CC2(C)C)c[nH+]1 ZINC000584903355 342713717 /nfs/dbraw/zinc/71/37/17/342713717.db2.gz JCQZDZHHRGEYFJ-GFCCVEGCSA-N 2 2 249.402 3.230 50 0 BGAALP CCCCc1[nH]c(C[N@@H+](C)C[C@@H]2CC2(C)C)c[nH+]1 ZINC000584903356 342713676 /nfs/dbraw/zinc/71/36/76/342713676.db2.gz JCQZDZHHRGEYFJ-LBPRGKRZSA-N 2 2 249.402 3.230 50 0 BGAALP CCCCc1[nH]c(C[N@H+](C)C[C@@H]2CC2(C)C)c[nH+]1 ZINC000584903356 342713675 /nfs/dbraw/zinc/71/36/75/342713675.db2.gz JCQZDZHHRGEYFJ-LBPRGKRZSA-N 2 2 249.402 3.230 50 0 BGAALP CCCCc1[nH]c(C[N@@H+](C)CC2CCCC2)c[nH+]1 ZINC000670437238 491105280 /nfs/dbraw/zinc/10/52/80/491105280.db2.gz KKZABZRAZKSLCE-UHFFFAOYSA-N 2 2 249.402 3.374 50 0 BGAALP Cc1[nH+]c2cc(C[NH2+][C@H](C)C(C)C)ccc2n1C ZINC000670460932 487514212 /nfs/dbraw/zinc/51/42/12/487514212.db2.gz CJFMIBUKVOWKBC-LLVKDONJSA-N 2 2 245.370 3.016 50 0 BGAALP Cc1[nH+]c2cc(C[NH2+][C@@H](C)C(C)C)ccc2n1C ZINC000670460933 487513893 /nfs/dbraw/zinc/51/38/93/487513893.db2.gz CJFMIBUKVOWKBC-NSHDSACASA-N 2 2 245.370 3.016 50 0 BGAALP