smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 259426863 534853246 /nfs/dbraw/zinc/85/32/46/534853246.db2.gz ZXIBABGRUPJKSG-JTQLQIEISA-N 2 0 166.268 0.858 20 30 ACEDRP CNC(NC[C@@H]1CCCC[N@@H+]1C)=[NH+]C 306911027 757081359 /nfs/dbraw/zinc/08/13/59/757081359.db2.gz QKFCYZHIRCLQNO-VIFPVBQESA-N 2 0 198.314 0.266 20 30 ACEDRP CNC(NC[C@H]1CCCC[N@@H+]1C)=[NH+]C 306911026 757081746 /nfs/dbraw/zinc/08/17/46/757081746.db2.gz QKFCYZHIRCLQNO-SECBINFHSA-N 2 0 198.314 0.266 20 30 ACEDRP C=CCC[C@@H](O)C[NH+]1CCC([NH3+])CC1 695439556 757412647 /nfs/dbraw/zinc/41/26/47/757412647.db2.gz XCZCFYMAQKJIFS-LLVKDONJSA-N 2 0 198.310 0.737 20 30 ACEDRP C=CCC[C@H](O)C[NH+]1CCC([NH3+])CC1 695439558 757416164 /nfs/dbraw/zinc/41/61/64/757416164.db2.gz XCZCFYMAQKJIFS-NSHDSACASA-N 2 0 198.310 0.737 20 30 ACEDRP CNC(NCC[C@H](C)[NH+](C)C)=[NH+]C 697393038 757430268 /nfs/dbraw/zinc/43/02/68/757430268.db2.gz BGBQACVDLBPWLC-QMMMGPOBSA-N 2 0 186.303 0.121 20 30 ACEDRP CNC(NCC[C@@H](C)[NH+](C)C)=[NH+]C 697393035 757431764 /nfs/dbraw/zinc/43/17/64/757431764.db2.gz BGBQACVDLBPWLC-MRVPVSSYSA-N 2 0 186.303 0.121 20 30 ACEDRP C[NH+]1CCC(C=[NH+]n2cnnc2)CC1 1119007480 757731391 /nfs/dbraw/zinc/73/13/91/757731391.db2.gz IRZVKRXGQIPLBM-UHFFFAOYSA-N 2 0 193.254 0.454 20 30 ACEDRP C=CCCC[C@@H]([NH3+])C(=O)N[C@@H](C)C[NH3+] 1122016873 757831583 /nfs/dbraw/zinc/83/15/83/757831583.db2.gz BHPIDGVGZSGFCR-DTWKUNHWSA-N 2 0 199.298 0.133 20 30 ACEDRP C=CCCC[C@H]([NH3+])C(=O)N[C@@H](C)C[NH3+] 1122016874 757831826 /nfs/dbraw/zinc/83/18/26/757831826.db2.gz BHPIDGVGZSGFCR-IUCAKERBSA-N 2 0 199.298 0.133 20 30 ACEDRP CN(C)C(=[NH2+])NCC[NH2+]C(C)(C)C 308527798 573235649 /nfs/dbraw/zinc/23/56/49/573235649.db2.gz YJAVIQJMFNBFMC-UHFFFAOYSA-N 2 0 186.303 0.251 20 30 ACEDRP C[C@@H]1C[NH+]=C(NCC[NH2+]C(C)(C)C)N1 308875085 573668176 /nfs/dbraw/zinc/66/81/76/573668176.db2.gz MZDDMBRPCFKXJL-MRVPVSSYSA-N 2 0 198.314 0.312 20 30 ACEDRP CC#CCC[NH2+]C[C@@H]1CCC[NH2+]C1 125575262 1169173424 /nfs/dbraw/zinc/17/34/24/1169173424.db2.gz LVOAHZWUTADXOG-NSHDSACASA-N 2 0 180.295 0.989 20 30 ACEDRP C#CC[NH2+][C@@H]1CCC[N@@H+](C)CC1 83417694 673963384 /nfs/dbraw/zinc/96/33/84/673963384.db2.gz GSBVVBHKVFHNQN-SNVBAGLBSA-N 2 0 166.268 0.694 20 30 ACEDRP C#CC[NH2+][C@H]1CCC[N@@H+](C)CC1 83417691 673963484 /nfs/dbraw/zinc/96/34/84/673963484.db2.gz GSBVVBHKVFHNQN-JTQLQIEISA-N 2 0 166.268 0.694 20 30 ACEDRP C#CC[NH+]1CCC(O)(C[NH+](C)C)CC1 710570126 673996095 /nfs/dbraw/zinc/99/60/95/673996095.db2.gz HEYJFYUHKOQZLT-UHFFFAOYSA-N 2 0 196.294 0.008 20 30 ACEDRP C=CC[NH+]1CCC(O)(C[NH+](C)C)CC1 710626199 673997724 /nfs/dbraw/zinc/99/77/24/673997724.db2.gz GZYPYIZNNQVZIL-UHFFFAOYSA-N 2 0 198.310 0.561 20 30 ACEDRP C[NH+](C)[C@@H]1CCCC(N=NC(N)=[NH2+])C1 715199488 674021397 /nfs/dbraw/zinc/02/13/97/674021397.db2.gz LAVRLMUEVLDREX-MRVPVSSYSA-N 2 0 197.286 0.330 20 30 ACEDRP C[N@H+](CCC[NH3+])CCOCCC#N 385258677 1169609851 /nfs/dbraw/zinc/60/98/51/1169609851.db2.gz UQXOTICCAQDCEY-UHFFFAOYSA-N 2 0 185.271 0.197 20 30 ACEDRP CC#CCNC[C@H](O)C[N@H+](C)C1CC1 389312459 1169638285 /nfs/dbraw/zinc/63/82/85/1169638285.db2.gz PERXUCCRXFQZAQ-NSHDSACASA-N 2 0 196.294 0.054 20 30 ACEDRP CC#CCNC[C@@H](O)C[N@H+](C)C1CC1 389312451 1169639976 /nfs/dbraw/zinc/63/99/76/1169639976.db2.gz PERXUCCRXFQZAQ-LLVKDONJSA-N 2 0 196.294 0.054 20 30 ACEDRP N#C[C@H]1CC[C@@H]([NH2+]C2CC([NH3+])C2)C1 1254645555 1169891538 /nfs/dbraw/zinc/89/15/38/1169891538.db2.gz DOMBNVBNWJJVEC-QGVKSAJWSA-N 2 0 179.267 0.758 20 30 ACEDRP C=CCCC[C@@H]([NH3+])C(=O)N[C@H](C)C[NH3+] 1340131328 1170425110 /nfs/dbraw/zinc/42/51/10/1170425110.db2.gz BHPIDGVGZSGFCR-RKDXNWHRSA-N 2 0 199.298 0.133 20 30 ACEDRP C=CCCC[C@H]([NH3+])C(=O)N[C@H](C)C[NH3+] 1340131327 1170425721 /nfs/dbraw/zinc/42/57/21/1170425721.db2.gz BHPIDGVGZSGFCR-BDAKNGLRSA-N 2 0 199.298 0.133 20 30 ACEDRP C=CCCC[C@H]([NH3+])C(=O)N(C)CC[NH3+] 1341957236 1170442107 /nfs/dbraw/zinc/44/21/07/1170442107.db2.gz HGFNJVFWXSAOHC-VIFPVBQESA-N 2 0 199.298 0.087 20 30 ACEDRP C=CCCC[C@@H]([NH3+])C(=O)N(C)CC[NH3+] 1341957235 1170442153 /nfs/dbraw/zinc/44/21/53/1170442153.db2.gz HGFNJVFWXSAOHC-SECBINFHSA-N 2 0 199.298 0.087 20 30 ACEDRP C#CCC[C@@H](O)C[NH2+]C[C@H]1C[C@@H]([NH3+])C1 1574546082 1170682649 /nfs/dbraw/zinc/68/26/49/1170682649.db2.gz YDWWBJHTSZUSKG-OUAUKWLOSA-N 2 0 196.294 0.088 20 30 ACEDRP C#CCC[C@H](O)C[NH2+]C[C@H]1C[C@@H]([NH3+])C1 1574546081 1170683513 /nfs/dbraw/zinc/68/35/13/1170683513.db2.gz YDWWBJHTSZUSKG-AXFHLTTASA-N 2 0 196.294 0.088 20 30 ACEDRP C#CCC[N@@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 1574583122 1170683773 /nfs/dbraw/zinc/68/37/73/1170683773.db2.gz FRTDNMVKAVMWNB-MNOVXSKESA-N 2 0 178.279 0.551 20 30 ACEDRP C=C[C@@H]1OCC[C@H]1[NH2+]CCC[NH2+]C 1574960914 1170685053 /nfs/dbraw/zinc/68/50/53/1170685053.db2.gz VQQMPKOXHZZKAU-ZJUUUORDSA-N 2 0 184.283 0.529 20 30 ACEDRP C=C(C)[C@H](CO)[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 1574831016 1170685203 /nfs/dbraw/zinc/68/52/03/1170685203.db2.gz NJEOQIBXFBQKHV-MXWKQRLJSA-N 2 0 198.310 0.450 20 30 ACEDRP C=C(C)[C@@H](CO)[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 1574831008 1170685437 /nfs/dbraw/zinc/68/54/37/1170685437.db2.gz NJEOQIBXFBQKHV-GMTAPVOTSA-N 2 0 198.310 0.450 20 30 ACEDRP CC#CCC[NH2+]C[C@]12C[NH2+]C[C@H]1C2 1574970317 1170685597 /nfs/dbraw/zinc/68/55/97/1170685597.db2.gz SFAJOBFTBYCJTP-GHMZBOCLSA-N 2 0 178.279 0.599 20 30 ACEDRP C=CCOCCC[NH2+]C[C@H]1C[C@@H]([NH3+])C1 1574943745 1170685611 /nfs/dbraw/zinc/68/56/11/1170685611.db2.gz POLUZKSSRACCOE-PHIMTYICSA-N 2 0 198.310 0.906 20 30 ACEDRP C=C[C@@H]1OCCC[C@H]1[NH2+]CCC[NH3+] 1574960175 1170685612 /nfs/dbraw/zinc/68/56/12/1170685612.db2.gz KYCLKOYRCGXEGL-ZJUUUORDSA-N 2 0 184.283 0.658 20 30 ACEDRP CC#CCC[NH2+]C[C@@]12C[NH2+]C[C@@H]1C2 1574970319 1170685759 /nfs/dbraw/zinc/68/57/59/1170685759.db2.gz SFAJOBFTBYCJTP-QWRGUYRKSA-N 2 0 178.279 0.599 20 30 ACEDRP CC#CCC[NH2+]C[C@H]([NH3+])CCOC 1574970343 1170685870 /nfs/dbraw/zinc/68/58/70/1170685870.db2.gz TXAQASBYJWPPQZ-SNVBAGLBSA-N 2 0 184.283 0.353 20 30 ACEDRP CC#CCC[NH2+]C[C@@H]([NH3+])CCOC 1574970342 1170685915 /nfs/dbraw/zinc/68/59/15/1170685915.db2.gz TXAQASBYJWPPQZ-JTQLQIEISA-N 2 0 184.283 0.353 20 30 ACEDRP C=C(C)CC[NH2+]C[C@H]([NH3+])CCOC 1574835626 1170686324 /nfs/dbraw/zinc/68/63/24/1170686324.db2.gz PNBBEEYZTTVKBW-SNVBAGLBSA-N 2 0 186.299 0.906 20 30 ACEDRP C=C(C)CC[NH2+]C[C@@H]([NH3+])CCOC 1574835624 1170686355 /nfs/dbraw/zinc/68/63/55/1170686355.db2.gz PNBBEEYZTTVKBW-JTQLQIEISA-N 2 0 186.299 0.906 20 30 ACEDRP C[C@@H](C#N)C[NH2+]C1CC2(C1)C[C@@H]2[NH3+] 1575050920 1170687282 /nfs/dbraw/zinc/68/72/82/1170687282.db2.gz GJLQAFCXAYYOGO-FMLYDFSMSA-N 2 0 179.267 0.615 20 30 ACEDRP C[C@@H](C#N)C[NH2+]C1CC2(C1)C[C@H]2[NH3+] 1575050922 1170688199 /nfs/dbraw/zinc/68/81/99/1170688199.db2.gz GJLQAFCXAYYOGO-QGVKSAJWSA-N 2 0 179.267 0.615 20 30 ACEDRP C[C@H](C#N)C[NH2+]C1CC2(C1)C[C@H]2[NH3+] 1575050921 1170688836 /nfs/dbraw/zinc/68/88/36/1170688836.db2.gz GJLQAFCXAYYOGO-PRWFHZCQSA-N 2 0 179.267 0.615 20 30 ACEDRP C[C@H](C#N)C[NH2+]C1CC2(C1)C[C@@H]2[NH3+] 1575050923 1170689010 /nfs/dbraw/zinc/68/90/10/1170689010.db2.gz GJLQAFCXAYYOGO-RJQCTPFPSA-N 2 0 179.267 0.615 20 30 ACEDRP COCC#CC[NH2+][C@H]1C[C@H]([NH3+])C1(C)C 1578949288 1170730904 /nfs/dbraw/zinc/73/09/04/1170730904.db2.gz JFVKILIAPPYRHJ-UWVGGRQHSA-N 2 0 196.294 0.352 20 30 ACEDRP COCC#CC[NH2+][C@H]1C[C@@H]([NH3+])C1(C)C 1578949293 1170732380 /nfs/dbraw/zinc/73/23/80/1170732380.db2.gz JFVKILIAPPYRHJ-ZJUUUORDSA-N 2 0 196.294 0.352 20 30 ACEDRP COCC#CC[NH2+][C@@H]1C[C@H]([NH3+])C1(C)C 1578949291 1170732799 /nfs/dbraw/zinc/73/27/99/1170732799.db2.gz JFVKILIAPPYRHJ-VHSXEESVSA-N 2 0 196.294 0.352 20 30 ACEDRP COCC#CC[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 1578949287 1170733462 /nfs/dbraw/zinc/73/34/62/1170733462.db2.gz JFVKILIAPPYRHJ-NXEZZACHSA-N 2 0 196.294 0.352 20 30 ACEDRP N#CC1(C[NH2+]C2CC3(C2)C[C@H]3[NH3+])CC1 1580038827 1170745377 /nfs/dbraw/zinc/74/53/77/1170745377.db2.gz UKPCMNPKXYXQOF-INWMGODYSA-N 2 0 191.278 0.760 20 30 ACEDRP N#C[C@H]1CC[C@H]([NH2+][C@H]2C[C@H]([NH3+])C2)C1 1580040105 1170745445 /nfs/dbraw/zinc/74/54/45/1170745445.db2.gz DOMBNVBNWJJVEC-XKNYDFJKSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@@H]1CC[C@H]([NH2+][C@H]2C[C@H]([NH3+])C2)C1 1580040101 1170745486 /nfs/dbraw/zinc/74/54/86/1170745486.db2.gz DOMBNVBNWJJVEC-DOLQZWNJSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@@H]1CC[C@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1580040102 1170745917 /nfs/dbraw/zinc/74/59/17/1170745917.db2.gz DOMBNVBNWJJVEC-IMSYWVGJSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@H]1CC[C@@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1580040100 1170745935 /nfs/dbraw/zinc/74/59/35/1170745935.db2.gz DOMBNVBNWJJVEC-AXTSPUMRSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@@H]1CC[C@@H]([NH2+][C@H]2C[C@H]([NH3+])C2)C1 1580040106 1170746246 /nfs/dbraw/zinc/74/62/46/1170746246.db2.gz DOMBNVBNWJJVEC-ZYUZMQFOSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@H]1CC[C@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1580040099 1170746665 /nfs/dbraw/zinc/74/66/65/1170746665.db2.gz DOMBNVBNWJJVEC-AATLWQCWSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@@H]1CC[C@@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1580040103 1170746680 /nfs/dbraw/zinc/74/66/80/1170746680.db2.gz DOMBNVBNWJJVEC-KYXWUPHJSA-N 2 0 179.267 0.758 20 30 ACEDRP N#C[C@H]1CC[C@@H]([NH2+][C@H]2C[C@H]([NH3+])C2)C1 1580040104 1170746985 /nfs/dbraw/zinc/74/69/85/1170746985.db2.gz DOMBNVBNWJJVEC-QEYWKRMJSA-N 2 0 179.267 0.758 20 30 ACEDRP N#CC1(C[NH2+]C2CC3(C2)C[C@@H]3[NH3+])CC1 1580038828 1170747045 /nfs/dbraw/zinc/74/70/45/1170747045.db2.gz UKPCMNPKXYXQOF-YUCVTWSNSA-N 2 0 191.278 0.760 20 30 ACEDRP C#CC[NH+]1C[C@H]2CC[N@@H+](C)C[C@H]2C1 307631274 572619036 /nfs/dbraw/zinc/61/90/36/572619036.db2.gz YATMDAJVILAITR-MNOVXSKESA-N 2 0 178.279 0.503 20 30 ACEDRP C#CCN1CC[C@H](C[NH+](C)C)C1 306927098 572841925 /nfs/dbraw/zinc/84/19/25/572841925.db2.gz SBBWPLSCIVAWIZ-SNVBAGLBSA-N 2 0 166.268 0.503 20 30 ACEDRP C=CC[N@H+]1CC[C@H](CC[NH3+])C1 77260842 572847275 /nfs/dbraw/zinc/84/72/75/572847275.db2.gz KQDKOIIBRFFYTL-VIFPVBQESA-N 2 0 154.257 0.843 20 30 ACEDRP C=CC[N@H+]1CC[C@@H](CC[NH3+])C1 77260843 572847655 /nfs/dbraw/zinc/84/76/55/572847655.db2.gz KQDKOIIBRFFYTL-SECBINFHSA-N 2 0 154.257 0.843 20 30 ACEDRP CNC(NCC[NH2+]C(C)(C)C)=[NH+]C 308517978 573217719 /nfs/dbraw/zinc/21/77/19/573217719.db2.gz PEUZWEIVJSBXBR-UHFFFAOYSA-N 2 0 186.303 0.169 20 30 ACEDRP C[C@H](C#N)OCCN1C[C@@H]([NH3+])[C@H](C)C1 308561345 573358013 /nfs/dbraw/zinc/35/80/13/573358013.db2.gz WDAYEDJZAHTVHR-OPRDCNLKSA-N 2 0 197.282 0.194 20 30 ACEDRP C[NH+](C)[C@H]1CCCC(N=NC(N)=[NH2+])C1 715199490 573912437 /nfs/dbraw/zinc/91/24/37/573912437.db2.gz LAVRLMUEVLDREX-QMMMGPOBSA-N 2 0 197.286 0.330 20 30 ACEDRP C=CC[NH2+][C@@](C)(C[NH3+])C1CC1 83759463 486841227 /nfs/dbraw/zinc/84/12/27/486841227.db2.gz IXXBYMOSWPMMMG-VIFPVBQESA-N 2 0 154.257 0.889 20 30 ACEDRP C=CC[NH2+][C@](C)(C[NH3+])C1CC1 83759460 486841612 /nfs/dbraw/zinc/84/16/12/486841612.db2.gz IXXBYMOSWPMMMG-SECBINFHSA-N 2 0 154.257 0.889 20 30 ACEDRP C=CC[NH+](CC=C)CCOCC[NH3+] 86435338 486879981 /nfs/dbraw/zinc/87/99/81/486879981.db2.gz CINAGCSFMZBCPA-UHFFFAOYSA-N 2 0 184.283 0.636 20 30 ACEDRP C=CCC[NH2+]C[C@H](O)C[NH+]1CCCC1 168745780 487003776 /nfs/dbraw/zinc/00/37/76/487003776.db2.gz MIAOFUJPZLHGLS-NSHDSACASA-N 2 0 198.310 0.609 20 30 ACEDRP C=CCC[NH2+]C[C@@H](O)C[NH+]1CCCC1 168745870 487004040 /nfs/dbraw/zinc/00/40/40/487004040.db2.gz MIAOFUJPZLHGLS-LLVKDONJSA-N 2 0 198.310 0.609 20 30 ACEDRP C=CC[N@@H+](CCC[NH3+])CCOC 234662654 487098004 /nfs/dbraw/zinc/09/80/04/487098004.db2.gz MIKOMKFMMMXVER-UHFFFAOYSA-N 2 0 172.272 0.470 20 30 ACEDRP C=CCC[N@@H+](C)C1CC([NH3+])C1 307720709 487189466 /nfs/dbraw/zinc/18/94/66/487189466.db2.gz UZFGCFPGCGHKNJ-UHFFFAOYSA-N 2 0 154.257 0.984 20 30 ACEDRP CC(C)[N@@H+]1CCC[C@@H](CNC(N)=[NH2+])C1 200725413 582457298 /nfs/dbraw/zinc/45/72/98/582457298.db2.gz ODAUIXOXYMZMIK-VIFPVBQESA-N 2 0 198.314 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CC(N=NC(N)=[NH2+])C1CC[NH+](C)CC1 814796949 582978868 /nfs/dbraw/zinc/97/88/68/582978868.db2.gz XTCOOTSMMJOORN-UHFFFAOYSA-N 2 0 197.286 0.187 20 30 ACEDRP C#CCN(CC)C[C@H](O)C[N@H+](C)CC 821387968 583028994 /nfs/dbraw/zinc/02/89/94/583028994.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 0 198.310 0.254 20 30 ACEDRP C#CCN(CC)C[C@@H](O)C[N@H+](C)CC 821387969 583029038 /nfs/dbraw/zinc/02/90/38/583029038.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 0 198.310 0.254 20 30 ACEDRP C=C(C)CNC(=[NH2+])NCCC[NH+](C)C 848980496 583171267 /nfs/dbraw/zinc/17/12/67/583171267.db2.gz USAIASZPGUSPSY-UHFFFAOYSA-N 2 0 198.314 0.628 20 30 ACEDRP C[NH+]=C(NCCC[NH+](C)C)NC1CC1 848980344 583171420 /nfs/dbraw/zinc/17/14/20/583171420.db2.gz CHLNLOAMOANFHD-UHFFFAOYSA-N 2 0 198.314 0.266 20 30 ACEDRP C=CCNC(=[NH2+])NCC(C)(C)[NH+](C)C 848981607 583171471 /nfs/dbraw/zinc/17/14/71/583171471.db2.gz CVUDWDFCPQIBDJ-UHFFFAOYSA-N 2 0 198.314 0.627 20 30 ACEDRP C=CCNC(=[NH2+])NCC[NH+](CC)CC 848980639 583171701 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184.283 0.387 20 30 ACEDRP C=CCOCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 665276095 409865979 /nfs/dbraw/zinc/86/59/79/409865979.db2.gz YJOPLSBGBCMEIQ-UWVGGRQHSA-N 2 0 184.283 0.658 20 30 ACEDRP C=CCOCC[NH2+][C@H](C)C1C[NH2+]C1 665276084 409866904 /nfs/dbraw/zinc/86/69/04/409866904.db2.gz YDCHSKWPZLFKDV-SECBINFHSA-N 2 0 184.283 0.387 20 30 ACEDRP C=CCNC(=[NH2+])NCC[NH2+]C(C)(C)C 308893594 573656066 /nfs/dbraw/zinc/65/60/66/573656066.db2.gz YKXWIMYRBHDJMM-UHFFFAOYSA-N 2 0 198.314 0.465 20 30 ACEDRP C[C@H]1C[NH+]=C(NCC[NH2+]C(C)(C)C)N1 308875087 573668998 /nfs/dbraw/zinc/66/89/98/573668998.db2.gz MZDDMBRPCFKXJL-QMMMGPOBSA-N 2 0 198.314 0.312 20 30 ACEDRP CNC(NC[C@H](C)[NH+]1CCCC1)=[NH+]C 306864202 629680939 /nfs/dbraw/zinc/68/09/39/629680939.db2.gz KXEZRUZEDWABNO-VIFPVBQESA-N 2 0 198.314 0.266 20 30 ACEDRP CNC(NC[C@@H]1CCC[N@H+](C)C1)=[NH+]C 306870946 629683557 /nfs/dbraw/zinc/68/35/57/629683557.db2.gz UKXGHQJUTQKSDL-VIFPVBQESA-N 2 0 198.314 0.123 20 30 ACEDRP CNC(NC[C@H]1CCC[N@H+](C)C1)=[NH+]C 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630894065 /nfs/dbraw/zinc/89/40/65/630894065.db2.gz JRSHLNBHRLIHQA-QWRGUYRKSA-N 2 0 198.310 0.737 20 30 ACEDRP C=CCC[C@@H](O)CN1CCC[C@H]([NH3+])C1 923280830 630894280 /nfs/dbraw/zinc/89/42/80/630894280.db2.gz JRSHLNBHRLIHQA-WDEREUQCSA-N 2 0 198.310 0.737 20 30 ACEDRP C=CCC[C@H](O)C[N@H+]1CC[C@@H](C[NH3+])C1 923280455 630894418 /nfs/dbraw/zinc/89/44/18/630894418.db2.gz GPHOIYZCKJDFFB-QWRGUYRKSA-N 2 0 198.310 0.594 20 30 ACEDRP C=CCC[C@H](O)C[N@H+]1CC[C@H](C[NH3+])C1 923280452 630894398 /nfs/dbraw/zinc/89/43/98/630894398.db2.gz GPHOIYZCKJDFFB-MNOVXSKESA-N 2 0 198.310 0.594 20 30 ACEDRP C=CCC[C@H](O)C[NH2+]CC1([NH3+])CCC1 923331877 630894454 /nfs/dbraw/zinc/89/44/54/630894454.db2.gz IIFUXUWAZDSRLB-JTQLQIEISA-N 2 0 198.310 0.785 20 30 ACEDRP C=CCC[C@@H](O)C[NH2+]CC1([NH3+])CCC1 923331879 630894860 /nfs/dbraw/zinc/89/48/60/630894860.db2.gz IIFUXUWAZDSRLB-SNVBAGLBSA-N 2 0 198.310 0.785 20 30 ACEDRP C=CCC[C@@H](O)CN1CC[C@H]([NH3+])C1 923280886 630895062 /nfs/dbraw/zinc/89/50/62/630895062.db2.gz JRIDZUYGRZBZEH-VHSXEESVSA-N 2 0 184.283 0.347 20 30 ACEDRP C=CCC[C@@H](O)CN1CCC[C@@H]([NH3+])C1 923280827 630895206 /nfs/dbraw/zinc/89/52/06/630895206.db2.gz JRSHLNBHRLIHQA-GHMZBOCLSA-N 2 0 198.310 0.737 20 30 ACEDRP C=CCC[C@H](O)CN1CC[C@@H]([NH3+])C1 923274188 630895225 /nfs/dbraw/zinc/89/52/25/630895225.db2.gz JRIDZUYGRZBZEH-ZJUUUORDSA-N 2 0 184.283 0.347 20 30 ACEDRP C=CCC[C@H](O)CN(CC)CC[NH3+] 923401669 630898385 /nfs/dbraw/zinc/89/83/85/630898385.db2.gz PDKKECVAPZPBMB-JTQLQIEISA-N 2 0 186.299 0.594 20 30 ACEDRP C=CCC[C@@H](O)C[N@@H+](C)C1CC([NH3+])C1 923361252 630898036 /nfs/dbraw/zinc/89/80/36/630898036.db2.gz HKFJYRMFSADGHL-VQXHTEKXSA-N 2 0 198.310 0.735 20 30 ACEDRP C=CCC[C@@H](O)CN(CC)CC[NH3+] 923401670 630898495 /nfs/dbraw/zinc/89/84/95/630898495.db2.gz PDKKECVAPZPBMB-SNVBAGLBSA-N 2 0 186.299 0.594 20 30 ACEDRP C=CCC[C@H](O)C[N@@H+](C)C1CC([NH3+])C1 923361251 630898611 /nfs/dbraw/zinc/89/86/11/630898611.db2.gz HKFJYRMFSADGHL-ILDUYXDCSA-N 2 0 198.310 0.735 20 30 ACEDRP C=CCNC(=[NH2+])NCC[NH+]1CCCC1 848982259 630955365 /nfs/dbraw/zinc/95/53/65/630955365.db2.gz UZBZXJBZXSKLMZ-UHFFFAOYSA-N 2 0 196.298 0.382 20 30 ACEDRP C=CCNC(=[NH2+])NCCCC[NH+](C)C 848989862 630956267 /nfs/dbraw/zinc/95/62/67/630956267.db2.gz IHQYBUJZSFZAPG-UHFFFAOYSA-N 2 0 198.314 0.628 20 30 ACEDRP CNC(NCC[N@@H+]1CC[C@H](C)C1)=[NH+]C 849004618 630957759 /nfs/dbraw/zinc/95/77/59/630957759.db2.gz RSELNQRNSBNRFB-VIFPVBQESA-N 2 0 198.314 0.123 20 30 ACEDRP CNC(NCC[N@@H+]1CC[C@@H](C)C1)=[NH+]C 849004617 630959396 /nfs/dbraw/zinc/95/93/96/630959396.db2.gz RSELNQRNSBNRFB-SECBINFHSA-N 2 0 198.314 0.123 20 30 ACEDRP CC#CC[N@@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 931439978 631124917 /nfs/dbraw/zinc/12/49/17/631124917.db2.gz RKPXQKHWLHOCSY-NWDGAFQWSA-N 2 0 192.306 0.893 20 30 ACEDRP C[C@@H]1CC(N=NC(N)=[NH2+])C[N@@H+]1C1CC1 253182024 631166571 /nfs/dbraw/zinc/16/65/71/631166571.db2.gz FPNVUNRWJRWSDO-ZCFIWIBFSA-N 2 0 195.270 0.082 20 30 ACEDRP C[C@H]1CC(N=NC(N)=[NH2+])C[N@@H+]1C1CC1 253182023 631166667 /nfs/dbraw/zinc/16/66/67/631166667.db2.gz FPNVUNRWJRWSDO-LURJTMIESA-N 2 0 195.270 0.082 20 30 ACEDRP C=CCCN(C)C[C@H](C)[NH3+] 306193594 631169003 /nfs/dbraw/zinc/16/90/03/631169003.db2.gz FGMDNEHQZIWXMX-QMMMGPOBSA-N 2 0 142.246 0.842 20 30 ACEDRP C#CCC[NH2+]C[C@@H](O)C[NH+]1CCCC1 69769926 1224175927 /nfs/dbraw/zinc/17/59/27/1224175927.db2.gz HHZGBJSLVDTFHC-LLVKDONJSA-N 2 0 196.294 0.056 20 30 ACEDRP C#CCC[NH2+]C[C@H](O)C[NH+]1CCCC1 69769923 1224176091 /nfs/dbraw/zinc/17/60/91/1224176091.db2.gz HHZGBJSLVDTFHC-NSHDSACASA-N 2 0 196.294 0.056 20 30 ACEDRP