smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)CN1CC[NH+](CCOC)CC1 ZINC000022912670 367987332 /nfs/dbraw/zinc/98/73/32/367987332.db2.gz CFMVVUKRZBPUAQ-UHFFFAOYSA-N 1 1 239.319 -1.000 20 30 BAEDMO C=CCNC(=O)NC(=O)C[N@@H+](C)CCO ZINC000049633612 384678189 /nfs/dbraw/zinc/67/81/89/384678189.db2.gz QOLGNJYKNDNCAB-UHFFFAOYSA-N 1 1 215.253 -1.078 20 30 BAEDMO C=CCNC(=O)NC(=O)C[N@H+](C)CCO ZINC000049633612 384678183 /nfs/dbraw/zinc/67/81/83/384678183.db2.gz QOLGNJYKNDNCAB-UHFFFAOYSA-N 1 1 215.253 -1.078 20 30 BAEDMO C=CCNC(=O)C[NH+](CCO)CCO ZINC000049753376 344687859 /nfs/dbraw/zinc/68/78/59/344687859.db2.gz XWSBXMGMKOPDHL-UHFFFAOYSA-N 1 1 202.254 -1.425 20 30 BAEDMO C=CCNC(=O)NC(=O)C[NH+](CCO)CCO ZINC000049753430 386654701 /nfs/dbraw/zinc/65/47/01/386654701.db2.gz SYYJCTJMDHUIAQ-UHFFFAOYSA-N 1 1 245.279 -1.715 20 30 BAEDMO C#CCNC(=O)C[NH+](CCO)CCO ZINC000049753897 643354991 /nfs/dbraw/zinc/35/49/91/643354991.db2.gz PUSDUVYVVSXKFQ-UHFFFAOYSA-N 1 1 200.238 -1.978 20 30 BAEDMO C[NH+]1CCN(C(=O)Cn2cnc(C#N)n2)CC1 ZINC000060060220 191135136 /nfs/dbraw/zinc/13/51/36/191135136.db2.gz GNPZVHUHLOPHRJ-UHFFFAOYSA-N 1 1 234.263 -1.076 20 30 BAEDMO C#CC[NH2+]CC(=O)N[C@H](C)C(=O)NCC ZINC000082239409 636869108 /nfs/dbraw/zinc/86/91/08/636869108.db2.gz LYSTZRRECLSZPD-MRVPVSSYSA-N 1 1 211.265 -1.150 20 30 BAEDMO C#CC[NH2+]CC(=O)N[C@@H](C)C(=O)NCC ZINC000082239411 643506581 /nfs/dbraw/zinc/50/65/81/643506581.db2.gz LYSTZRRECLSZPD-QMMMGPOBSA-N 1 1 211.265 -1.150 20 30 BAEDMO C#CC[NH2+]CC(=O)NCC(=O)NC1CC1 ZINC000086156753 643631866 /nfs/dbraw/zinc/63/18/66/643631866.db2.gz MQFFCBSJIKYJSG-UHFFFAOYSA-N 1 1 209.249 -1.396 20 30 BAEDMO C#CC[NH2+]CC(=O)N(CC)CC(=O)NC ZINC000086156795 643932782 /nfs/dbraw/zinc/93/27/82/643932782.db2.gz IDYPYWNVRFLUKI-UHFFFAOYSA-N 1 1 211.265 -1.196 20 30 BAEDMO C#CC[NH2+]CC(=O)N[C@@H]1CCCCNC1=O ZINC000086156834 643933055 /nfs/dbraw/zinc/93/30/55/643933055.db2.gz NBQSHZSUCIVPRB-SECBINFHSA-N 1 1 223.276 -1.006 20 30 BAEDMO C#CC[NH2+]CC(=O)N[C@H]1CCCCNC1=O ZINC000086156835 636634256 /nfs/dbraw/zinc/63/42/56/636634256.db2.gz NBQSHZSUCIVPRB-VIFPVBQESA-N 1 1 223.276 -1.006 20 30 BAEDMO C#CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331266 644461048 /nfs/dbraw/zinc/46/10/48/644461048.db2.gz RHRMURXUIMGZOL-XHNCKOQMSA-N 1 1 212.249 -1.838 20 30 BAEDMO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331266 644461040 /nfs/dbraw/zinc/46/10/40/644461040.db2.gz RHRMURXUIMGZOL-XHNCKOQMSA-N 1 1 212.249 -1.838 20 30 BAEDMO C#CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331267 635644341 /nfs/dbraw/zinc/64/43/41/635644341.db2.gz RHRMURXUIMGZOL-HLTSFMKQSA-N 1 1 212.249 -1.838 20 30 BAEDMO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331267 635644335 /nfs/dbraw/zinc/64/43/35/635644335.db2.gz RHRMURXUIMGZOL-HLTSFMKQSA-N 1 1 212.249 -1.838 20 30 BAEDMO C=CCNC(=O)C[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331364 135081625 /nfs/dbraw/zinc/08/16/25/135081625.db2.gz KWBXDBNPYCKNKM-OCAPTIKFSA-N 1 1 200.238 -1.674 20 30 BAEDMO C=CCNC(=O)C[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331364 135081622 /nfs/dbraw/zinc/08/16/22/135081622.db2.gz KWBXDBNPYCKNKM-OCAPTIKFSA-N 1 1 200.238 -1.674 20 30 BAEDMO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331366 166389209 /nfs/dbraw/zinc/38/92/09/166389209.db2.gz PRFNFVDBFCSGQW-XHNCKOQMSA-N 1 1 214.265 -1.286 20 30 BAEDMO C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331366 166389203 /nfs/dbraw/zinc/38/92/03/166389203.db2.gz PRFNFVDBFCSGQW-XHNCKOQMSA-N 1 1 214.265 -1.286 20 30 BAEDMO C=CCNC(=O)[C@@H](C)[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331368 166383234 /nfs/dbraw/zinc/38/32/34/166383234.db2.gz PRFNFVDBFCSGQW-HLTSFMKQSA-N 1 1 214.265 -1.286 20 30 BAEDMO C=CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000086331368 166383232 /nfs/dbraw/zinc/38/32/32/166383232.db2.gz PRFNFVDBFCSGQW-HLTSFMKQSA-N 1 1 214.265 -1.286 20 30 BAEDMO C#CC[NH2+]CC(=O)N(C)CC(=O)NC1CC1 ZINC000088412820 644520151 /nfs/dbraw/zinc/52/01/51/644520151.db2.gz SDGYRCCZKNOLLV-UHFFFAOYSA-N 1 1 223.276 -1.054 20 30 BAEDMO CN(CCC#N)C(=O)CC[N@@H+]1C[C@@H](O)[C@@H](O)C1 ZINC000092798994 398237553 /nfs/dbraw/zinc/23/75/53/398237553.db2.gz ZHYUWMFBZNIOKN-AOOOYVTPSA-N 1 1 241.291 -1.214 20 30 BAEDMO C=CCNC(=O)C[N@H+](CCO)CCCO ZINC000109797550 166365029 /nfs/dbraw/zinc/36/50/29/166365029.db2.gz WHTSWAWXPOYUDQ-UHFFFAOYSA-N 1 1 216.281 -1.035 20 30 BAEDMO C=CCNC(=O)C[N@@H+](CCO)CCCO ZINC000109797550 166365026 /nfs/dbraw/zinc/36/50/26/166365026.db2.gz WHTSWAWXPOYUDQ-UHFFFAOYSA-N 1 1 216.281 -1.035 20 30 BAEDMO COCC[N@@H+](CCO)CC(=O)NCCC#N ZINC000122299169 589577252 /nfs/dbraw/zinc/57/72/52/589577252.db2.gz MSKLNJYTCFTQAH-UHFFFAOYSA-N 1 1 229.280 -1.043 20 30 BAEDMO COCC[N@H+](CCO)CC(=O)NCCC#N ZINC000122299169 589577251 /nfs/dbraw/zinc/57/72/51/589577251.db2.gz MSKLNJYTCFTQAH-UHFFFAOYSA-N 1 1 229.280 -1.043 20 30 BAEDMO C#CCNC(=O)C[N@H+](CCO)CCOC ZINC000122299935 589577530 /nfs/dbraw/zinc/57/75/30/589577530.db2.gz ACJWWTDHBLAZLY-UHFFFAOYSA-N 1 1 214.265 -1.324 20 30 BAEDMO C#CCNC(=O)C[N@@H+](CCO)CCOC ZINC000122299935 589577529 /nfs/dbraw/zinc/57/75/29/589577529.db2.gz ACJWWTDHBLAZLY-UHFFFAOYSA-N 1 1 214.265 -1.324 20 30 BAEDMO C[N@@H+](CC(=O)NCC#N)CC(C)(CO)CO ZINC000157513612 387810202 /nfs/dbraw/zinc/81/02/02/387810202.db2.gz BCUUTECJEUXMPT-UHFFFAOYSA-N 1 1 229.280 -1.451 20 30 BAEDMO C[N@H+](CC(=O)NCC#N)CC(C)(CO)CO ZINC000157513612 387810193 /nfs/dbraw/zinc/81/01/93/387810193.db2.gz BCUUTECJEUXMPT-UHFFFAOYSA-N 1 1 229.280 -1.451 20 30 BAEDMO CN(C)C(=[NH2+])NC[C@@H]1CN2CCN1CC2 ZINC000178991236 134314346 /nfs/dbraw/zinc/31/43/46/134314346.db2.gz KOOJWBDKMIWDKQ-SECBINFHSA-N 1 1 211.313 -1.138 20 30 BAEDMO CN(C)C(=[NH2+])NC[C@H]1CN2CCN1CC2 ZINC000178991248 134314236 /nfs/dbraw/zinc/31/42/36/134314236.db2.gz KOOJWBDKMIWDKQ-VIFPVBQESA-N 1 1 211.313 -1.138 20 30 BAEDMO C=CCNC(=O)CNC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000181729656 398235702 /nfs/dbraw/zinc/23/57/02/398235702.db2.gz INLPPIMBNDCLGV-VIFPVBQESA-N 1 1 241.291 -1.265 20 30 BAEDMO C=CCNC(=O)CNC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000181729656 398235698 /nfs/dbraw/zinc/23/56/98/398235698.db2.gz INLPPIMBNDCLGV-VIFPVBQESA-N 1 1 241.291 -1.265 20 30 BAEDMO C=CCNC(=O)CNC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000181729676 166370202 /nfs/dbraw/zinc/37/02/02/166370202.db2.gz INLPPIMBNDCLGV-SECBINFHSA-N 1 1 241.291 -1.265 20 30 BAEDMO C=CCNC(=O)CNC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000181729676 166370196 /nfs/dbraw/zinc/37/01/96/166370196.db2.gz INLPPIMBNDCLGV-SECBINFHSA-N 1 1 241.291 -1.265 20 30 BAEDMO C=CCNC(=O)NC(=O)C[NH2+]C1(C(N)=O)CC1 ZINC000183831509 367051750 /nfs/dbraw/zinc/05/17/50/367051750.db2.gz NHAJYFGXQUKUPH-UHFFFAOYSA-N 1 1 240.263 -1.394 20 30 BAEDMO C=CCNC(=O)C[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000186517410 133676058 /nfs/dbraw/zinc/67/60/58/133676058.db2.gz VETZACMAEOKYOV-IUCAKERBSA-N 1 1 214.265 -1.284 20 30 BAEDMO C=CCNC(=O)C[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000186517410 133676057 /nfs/dbraw/zinc/67/60/57/133676057.db2.gz VETZACMAEOKYOV-IUCAKERBSA-N 1 1 214.265 -1.284 20 30 BAEDMO C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000186540673 411201250 /nfs/dbraw/zinc/20/12/50/411201250.db2.gz ZBJGIYLJMBSBGI-GUBZILKMSA-N 1 1 226.276 -1.448 20 30 BAEDMO C#CCNC(=O)[C@@H](C)[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000186540688 256865026 /nfs/dbraw/zinc/86/50/26/256865026.db2.gz ZBJGIYLJMBSBGI-UTLUCORTSA-N 1 1 226.276 -1.448 20 30 BAEDMO COCCC[N@@H+](CCO)CC(=O)NCC#N ZINC000189917436 386113244 /nfs/dbraw/zinc/11/32/44/386113244.db2.gz RJLTXDBDFVFADN-UHFFFAOYSA-N 1 1 229.280 -1.043 20 30 BAEDMO C#CCNC(=O)C[N@H+](C)CCC(=O)NC ZINC000219370223 592222665 /nfs/dbraw/zinc/22/26/65/592222665.db2.gz NMPLQQUZPGOQND-UHFFFAOYSA-N 1 1 211.265 -1.196 20 30 BAEDMO C=CCNC(=O)[C@@H](C)[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000235198053 342978074 /nfs/dbraw/zinc/97/80/74/342978074.db2.gz PRFNFVDBFCSGQW-VGMNWLOBSA-N 1 1 214.265 -1.286 20 30 BAEDMO C#CCNC(=O)C[N@@H+]1CC[C@@](C)(C(N)=O)C1 ZINC000235397698 632697967 /nfs/dbraw/zinc/69/79/67/632697967.db2.gz JYNINOWNMVREGP-LLVKDONJSA-N 1 1 223.276 -1.067 20 30 BAEDMO C#CCNC(=O)[C@H](C)[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000235513817 632773985 /nfs/dbraw/zinc/77/39/85/632773985.db2.gz RHRMURXUIMGZOL-CIUDSAMLSA-N 1 1 212.249 -1.838 20 30 BAEDMO C=CCNC(=O)[C@H](C)[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000235513827 363447223 /nfs/dbraw/zinc/44/72/23/363447223.db2.gz PRFNFVDBFCSGQW-CIUDSAMLSA-N 1 1 214.265 -1.286 20 30 BAEDMO C=CCNC(=O)C[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000236541187 388379954 /nfs/dbraw/zinc/37/99/54/388379954.db2.gz KWBXDBNPYCKNKM-HTQZYQBOSA-N 1 1 200.238 -1.674 20 30 BAEDMO C=CCNC(=O)C[NH+]1C[C@H](O)[C@@H](O)C1 ZINC000236573141 384526064 /nfs/dbraw/zinc/52/60/64/384526064.db2.gz KWBXDBNPYCKNKM-YUMQZZPRSA-N 1 1 200.238 -1.674 20 30 BAEDMO C=CCNC(=O)C[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000245738448 323007437 /nfs/dbraw/zinc/00/74/37/323007437.db2.gz 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QYTHSFQWLJLSLL-SNVBAGLBSA-N 1 1 241.339 -1.463 20 30 BAEDMO C#CCC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000270532120 188089194 /nfs/dbraw/zinc/08/91/94/188089194.db2.gz FURWJGVLYPRXMS-SECBINFHSA-N 1 1 221.260 -1.348 20 30 BAEDMO C#CCC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000270532120 188089192 /nfs/dbraw/zinc/08/91/92/188089192.db2.gz FURWJGVLYPRXMS-SECBINFHSA-N 1 1 221.260 -1.348 20 30 BAEDMO C#CCC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000270532123 188262183 /nfs/dbraw/zinc/26/21/83/188262183.db2.gz FURWJGVLYPRXMS-VIFPVBQESA-N 1 1 221.260 -1.348 20 30 BAEDMO C#CCC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000270532123 188262182 /nfs/dbraw/zinc/26/21/82/188262182.db2.gz FURWJGVLYPRXMS-VIFPVBQESA-N 1 1 221.260 -1.348 20 30 BAEDMO C=CCNC(=O)[C@H](C)[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000278821447 166388238 /nfs/dbraw/zinc/38/82/38/166388238.db2.gz PRFNFVDBFCSGQW-DJLDLDEBSA-N 1 1 214.265 -1.286 20 30 BAEDMO C=CCN1CC[C@@H]([N@@H+]2C[C@@H](O)[C@@H](O)C2)C1=O ZINC000281410019 353446927 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