smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1(CF)C[NH2+]C1 104696766 573201636 /nfs/dbraw/zinc/20/16/36/573201636.db2.gz RDHHUFUZJSWWBD-UHFFFAOYSA-N 1 1 114.123 0.069 40 30 ACEBMO C[N@H+]1CCC[C@@H](C(=O)CC#N)C1 259054821 573252459 /nfs/dbraw/zinc/25/24/59/573252459.db2.gz CEFSYLDTGHIKJA-MRVPVSSYSA-N 1 1 166.224 0.811 40 30 ACEBMO C[N@H+]1CCC[C@H](C(=O)CC#N)C1 259054825 573255884 /nfs/dbraw/zinc/25/58/84/573255884.db2.gz CEFSYLDTGHIKJA-QMMMGPOBSA-N 1 1 166.224 0.811 40 30 ACEBMO C[N@@H+]1C=CC[C@@H](C=O)C1 5731981 343007041 /nfs/dbraw/zinc/00/70/41/343007041.db2.gz KRUNXKLMVRYOKK-SSDOTTSWSA-N 1 1 125.171 0.651 40 30 ACEBMO C[C@H]1CCC[C@@H](C)[N@H+]1C/C(N)=N/O 19477366 343056082 /nfs/dbraw/zinc/05/60/82/343056082.db2.gz JPLUGANOTRHSBE-OCAPTIKFSA-N 1 1 185.271 0.996 40 30 in-vitro ACEBMO C#CC[N@@H+]1C=CC(C(=N)N=O)=CC1 38203967 343185705 /nfs/dbraw/zinc/18/57/05/343185705.db2.gz HTOYXZFMEQHXAZ-UHFFFAOYSA-N 1 1 175.191 0.899 40 30 ACEBMO C#CC[N@H+]1C=CC(C(=N)N=O)=CC1 38203967 343185706 /nfs/dbraw/zinc/18/57/06/343185706.db2.gz HTOYXZFMEQHXAZ-UHFFFAOYSA-N 1 1 175.191 0.899 40 30 ACEBMO Cc1cc(N)[nH+]cc1/C=N/O 72223073 343565780 /nfs/dbraw/zinc/56/57/80/343565780.db2.gz IBTVPPXHDIXGOB-ONNFQVAWSA-N 1 1 151.169 0.780 40 30 ACEBMO C[N@H+]1CC[C@H](C=O)C1 79436896 343589094 /nfs/dbraw/zinc/58/90/94/343589094.db2.gz SZCSQMWKHQABGW-LURJTMIESA-N 1 1 113.160 0.137 40 30 ACEBMO C#CC1(O)[C@@H](C)C[N@@H+](C)C[C@H]1C 94123 166013399 /nfs/dbraw/zinc/01/33/99/166013399.db2.gz MEUPVUHDKKWHNM-ULKQDVFKSA-N 1 1 167.252 0.568 40 30 ACEBMO C#CC[NH2+]CCC#N 34883364 166022885 /nfs/dbraw/zinc/02/28/85/166022885.db2.gz FUKGUZXSBWWQEB-UHFFFAOYSA-N 1 1 108.144 0.123 40 30 ACEBMO C#CC[C@@H]([NH3+])C(=O)OC(C)(C)C 39058719 166031110 /nfs/dbraw/zinc/03/11/10/166031110.db2.gz SCWSRJDAGCBOBP-SSDOTTSWSA-N 1 1 169.224 0.679 40 30 ACEBMO C#CC[C@@H](C(=O)OC)[NH+](CC)CC 6384801 166032432 /nfs/dbraw/zinc/03/24/32/166032432.db2.gz LEQQDEFMXUPLML-VIFPVBQESA-N 1 1 183.251 0.893 40 30 ACEBMO C#CC[C@H](C(=O)OC)[NH+](CC)CC 1588666 166032727 /nfs/dbraw/zinc/03/27/27/166032727.db2.gz LEQQDEFMXUPLML-SECBINFHSA-N 1 1 183.251 0.893 40 30 ACEBMO C#CC[C@H]([NH3+])C(=O)OC(C)(C)C 39058720 166034543 /nfs/dbraw/zinc/03/45/43/166034543.db2.gz SCWSRJDAGCBOBP-ZETCQYMHSA-N 1 1 169.224 0.679 40 30 ACEBMO C#C[C@@]1(O)C[C@H](C)[N@H+](C)C[C@H]1C 4898948 166036634 /nfs/dbraw/zinc/03/66/34/166036634.db2.gz FEJXBZLEEWFRFF-KXUCPTDWSA-N 1 1 167.252 0.711 40 30 ACEBMO C#C[C@@H]1NC(=O)[C@@H]1[NH+](CC)CC 73332684 166036870 /nfs/dbraw/zinc/03/68/70/166036870.db2.gz SSRZWGRQVFFNEB-JGVFFNPUSA-N 1 1 166.224 0.669 40 30 ACEBMO C#C[C@@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C 2329080 166037106 /nfs/dbraw/zinc/03/71/06/166037106.db2.gz FEJXBZLEEWFRFF-LPEHRKFASA-N 1 1 167.252 0.711 40 30 ACEBMO C#C[C@@]1(O)C[C@@H](C)[N@H+](C)C[C@H]1C 523003 166037513 /nfs/dbraw/zinc/03/75/13/166037513.db2.gz FEJXBZLEEWFRFF-OPRDCNLKSA-N 1 1 167.252 0.711 40 30 ACEBMO C#C[C@@H]1NC(=O)[C@H]1[NH+](CC)CC 73332685 166037800 /nfs/dbraw/zinc/03/78/00/166037800.db2.gz SSRZWGRQVFFNEB-YUMQZZPRSA-N 1 1 166.224 0.669 40 30 ACEBMO C#C[C@@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C 13563564 166037918 /nfs/dbraw/zinc/03/79/18/166037918.db2.gz FEJXBZLEEWFRFF-IVZWLZJFSA-N 1 1 167.252 0.711 40 30 ACEBMO C#C[C@H]1NC(=O)[C@@H]1[NH+](CC)CC 35946654 166038796 /nfs/dbraw/zinc/03/87/96/166038796.db2.gz SSRZWGRQVFFNEB-HTQZYQBOSA-N 1 1 166.224 0.669 40 30 ACEBMO C#C[C@H]([NH3+])c1ccccn1 83945102 166039053 /nfs/dbraw/zinc/03/90/53/166039053.db2.gz OHPSWCPRGIQYTL-ZETCQYMHSA-N 1 1 132.166 0.715 40 30 ACEBMO C#C[C@H]([NH3+])c1ccco1 83946830 166039287 /nfs/dbraw/zinc/03/92/87/166039287.db2.gz QLJQFHOIKZATHN-LURJTMIESA-N 1 1 121.139 0.913 40 30 ACEBMO C#C[C@H]1NC(=O)[C@H]1[NH+](CC)CC 73332691 166039894 /nfs/dbraw/zinc/03/98/94/166039894.db2.gz SSRZWGRQVFFNEB-SFYZADRCSA-N 1 1 166.224 0.669 40 30 ACEBMO C/C(=[NH+]/N)c1cnc(N)nc1C 5521364 166051032 /nfs/dbraw/zinc/05/10/32/166051032.db2.gz FXSNFMAEUQPDLM-XGICHPGQSA-N 1 1 165.200 0.050 40 30 ACEBMO C/C(=[NH+]\N)c1cnc(N)nc1C 16941051 166053155 /nfs/dbraw/zinc/05/31/55/166053155.db2.gz FXSNFMAEUQPDLM-LFYBBSHMSA-N 1 1 165.200 0.050 40 30 ACEBMO C/C(CC(C)(C)[NH+]1CC1)=N/N 4775885 166056190 /nfs/dbraw/zinc/05/61/90/166056190.db2.gz CQSWXLGSHIURIP-YFHOEESVSA-N 1 1 155.245 0.805 40 30 ACEBMO CC(CC(C)(C)[NH+]1CC1)N=N 17380652 166057108 /nfs/dbraw/zinc/05/71/08/166057108.db2.gz CQSWXLGSHIURIP-JXMROGBWSA-N 1 1 155.245 0.805 40 30 ACEBMO C1CC1C[N@H+]1CC[C@@H]2O[C@@H]2C1 95097778 166086058 /nfs/dbraw/zinc/08/60/58/166086058.db2.gz IOGAOEMMRXPRPA-DTWKUNHWSA-N 1 1 153.225 0.870 40 30 ACEBMO C=C(C)CNCC[NH3+] 19364937 166121936 /nfs/dbraw/zinc/12/19/36/166121936.db2.gz DDOHLBXQNUTMBP-UHFFFAOYSA-N 1 1 114.192 0.111 40 30 in-vitro ACEBMO C=C(C)C[C@@H]([NH3+])C(=O)OC 38948743 166124418 /nfs/dbraw/zinc/12/44/18/166124418.db2.gz SQOGQAXYGUHWIR-ZCFIWIBFSA-N 1 1 143.186 0.453 40 30 in-vitro ACEBMO C=C(C)C[C@@H]([NH3+])C(=O)OCC 34239570 166126128 /nfs/dbraw/zinc/12/61/28/166126128.db2.gz XYHQYYSJUJFHEB-SSDOTTSWSA-N 1 1 157.213 0.843 40 30 ACEBMO C=C(C)C[C@H]([NH3+])C(=O)OCC 34239571 166126357 /nfs/dbraw/zinc/12/63/57/166126357.db2.gz XYHQYYSJUJFHEB-ZETCQYMHSA-N 1 1 157.213 0.843 40 30 ACEBMO C=CCNC(=N)C(=[NH2+])NCC=C 1716271 166162695 /nfs/dbraw/zinc/16/26/95/166162695.db2.gz VWMJLHCYMDFOLS-UHFFFAOYSA-N 1 1 166.228 0.282 40 30 ACEBMO C=CCN1C[C@@H]2C[NH2+]C[C@@H](C2)C1 95093754 166179120 /nfs/dbraw/zinc/17/91/20/166179120.db2.gz VQKAZTUIWVSGRI-AOOOYVTPSA-N 1 1 166.268 0.714 40 30 ACEBMO C=CC[C@H]([NH3+])C(=O)OCC 13356428 166203492 /nfs/dbraw/zinc/20/34/92/166203492.db2.gz LDRBRYURDQQPMN-LURJTMIESA-N 1 1 143.186 0.453 40 30 in-vitro ACEBMO C=C[C@@H](O)C[N@H+]1C[C@H]1CC 4742645 166215218 /nfs/dbraw/zinc/21/52/18/166215218.db2.gz DZLNTKFBQWNSKS-ZAZKALAHSA-N 1 1 141.214 0.628 40 30 ACEBMO C=C[C@@H](O)C[N@@H+]1C[C@H]1CC 4742645 166215219 /nfs/dbraw/zinc/21/52/19/166215219.db2.gz DZLNTKFBQWNSKS-ZAZKALAHSA-N 1 1 141.214 0.628 40 30 ACEBMO C=C[C@@H](O)C[N@H+]1C[C@@H]1CC 4742648 166215292 /nfs/dbraw/zinc/21/52/92/166215292.db2.gz DZLNTKFBQWNSKS-ZQTLJVIJSA-N 1 1 141.214 0.628 40 30 ACEBMO C=C[C@@H](O)C[N@@H+]1C[C@@H]1CC 4742648 166215293 /nfs/dbraw/zinc/21/52/93/166215293.db2.gz DZLNTKFBQWNSKS-ZQTLJVIJSA-N 1 1 141.214 0.628 40 30 ACEBMO CC(=[NH2+])N/N=C(\C)CC(C)=O 5287871 166231630 /nfs/dbraw/zinc/23/16/30/166231630.db2.gz BFNIJVDWRXUYNC-WEVVVXLNSA-N 1 1 155.201 0.928 40 30 ACEBMO CC(C)(C)OC(=O)[C@H]([NH3+])CS 1626927 166370175 /nfs/dbraw/zinc/37/01/75/166370175.db2.gz QWEFONOWYMLVTO-RXMQYKEDSA-N 1 1 177.269 0.585 40 30 ACEBMO CC(C)(C)OC(=O)[C@@H]([NH3+])CS 31667361 166370464 /nfs/dbraw/zinc/37/04/64/166370464.db2.gz QWEFONOWYMLVTO-YFKPBYRVSA-N 1 1 177.269 0.585 40 30 ACEBMO CC(C)OC(=O)[C@H]([NH3+])CS 36827656 166555265 /nfs/dbraw/zinc/55/52/65/166555265.db2.gz HXHFZINLHDNRTP-RXMQYKEDSA-N 1 1 163.242 0.195 40 30 ACEBMO CC/C(C)=[NH+]\CCO 16929857 166658701 /nfs/dbraw/zinc/65/87/01/166658701.db2.gz AXKBFBIKIGQBFW-SREVYHEPSA-N 1 1 115.176 0.850 40 30 ACEBMO CCCOC(=O)[C@@H]([NH3+])CS 31818388 167011251 /nfs/dbraw/zinc/01/12/51/167011251.db2.gz AZDDIYKMQFIXBW-YFKPBYRVSA-N 1 1 163.242 0.197 40 30 ACEBMO CCCOC(=O)[C@H]([NH3+])CS 31818393 167012721 /nfs/dbraw/zinc/01/27/21/167012721.db2.gz AZDDIYKMQFIXBW-RXMQYKEDSA-N 1 1 163.242 0.197 40 30 ACEBMO CC[N@H+]1CCC[C@H]1C=O 100485077 167208592 /nfs/dbraw/zinc/20/85/92/167208592.db2.gz JZTDQNCGEQOQLX-ZETCQYMHSA-N 1 1 127.187 0.670 40 30 ACEBMO CC[N@H+]1CCCC(=NO)C1 255991321 167202863 /nfs/dbraw/zinc/20/28/63/167202863.db2.gz NZBBRRATTILNRC-UHFFFAOYSA-N 1 1 142.202 0.932 40 30 ACEBMO CC[N@H+]1CCC/C(=N/O)C1 15020979 167204334 /nfs/dbraw/zinc/20/43/34/167204334.db2.gz NZBBRRATTILNRC-FPLPWBNLSA-N 1 1 142.202 0.932 40 30 ACEBMO CC[N@H+]1CCC[C@@H]1[C@@H]1CO1 217532107 167207038 /nfs/dbraw/zinc/20/70/38/167207038.db2.gz SIJOMPKMBQDBOE-SFYZADRCSA-N 1 1 141.214 0.870 40 30 ACEBMO CC[N@H+]1CCC[C@@H]1C=O 101081520 167207288 /nfs/dbraw/zinc/20/72/88/167207288.db2.gz JZTDQNCGEQOQLX-SSDOTTSWSA-N 1 1 127.187 0.670 40 30 ACEBMO CC[N@H+]1CCC[C@]2(CO2)C1 45955357 167207752 /nfs/dbraw/zinc/20/77/52/167207752.db2.gz KCFNFGJCEOMINL-MRVPVSSYSA-N 1 1 141.214 0.871 40 30 ACEBMO CC[N@H+]1CCC[C@@H](OC[C@@H]2CO2)C1 95095873 167208585 /nfs/dbraw/zinc/20/85/85/167208585.db2.gz NFYSDCNEDYLROB-NXEZZACHSA-N 1 1 185.267 0.886 40 30 ACEBMO CC[N@H+]1CCC[C@H](OC[C@@H]2CO2)C1 95095872 167209957 /nfs/dbraw/zinc/20/99/57/167209957.db2.gz NFYSDCNEDYLROB-VHSXEESVSA-N 1 1 185.267 0.886 40 30 ACEBMO CCN1CC[NH+](C[C@H]2CO2)CC1 22211742 167212285 /nfs/dbraw/zinc/21/22/85/167212285.db2.gz DCGCJWZDQFQWJF-VIFPVBQESA-N 1 1 170.256 0.023 40 30 ACEBMO CCN1CC[NH+](C[C@@H]2CO2)CC1 22211739 167212685 /nfs/dbraw/zinc/21/26/85/167212685.db2.gz DCGCJWZDQFQWJF-SECBINFHSA-N 1 1 170.256 0.023 40 30 ACEBMO CC[N@H+]1CC[C@@H]([C@H]2CO2)C1 242687872 167215958 /nfs/dbraw/zinc/21/59/58/167215958.db2.gz UYUUVZXOMJIBAC-HTQZYQBOSA-N 1 1 141.214 0.727 40 30 ACEBMO CC[N@H+]1CC[C@@H]([C@@H]2CO2)C1 217533201 167216127 /nfs/dbraw/zinc/21/61/27/167216127.db2.gz UYUUVZXOMJIBAC-SFYZADRCSA-N 1 1 141.214 0.727 40 30 ACEBMO CC[N@H+]1CC[C@@H](C=O)C1 95098382 167218568 /nfs/dbraw/zinc/21/85/68/167218568.db2.gz MFWSUINTUGOCRD-SSDOTTSWSA-N 1 1 127.187 0.527 40 30 ACEBMO CC[N@H+]1CC[C@H]([C@@H]2CO2)C1 217533120 167221809 /nfs/dbraw/zinc/22/18/09/167221809.db2.gz UYUUVZXOMJIBAC-YUMQZZPRSA-N 1 1 141.214 0.727 40 30 ACEBMO CC[N@H+]1CC[C@H]2O[C@H]2C1 242538922 167223423 /nfs/dbraw/zinc/22/34/23/167223423.db2.gz JHYHOUQZOVGKLJ-RQJHMYQMSA-N 1 1 127.187 0.479 40 30 ACEBMO CC[N@H+]1CC[C@H]([C@H]2CO2)C1 242687874 167225136 /nfs/dbraw/zinc/22/51/36/167225136.db2.gz UYUUVZXOMJIBAC-JGVFFNPUSA-N 1 1 141.214 0.727 40 30 ACEBMO CC[N@H+]1CC[C@H](C=O)C1 95098381 167225387 /nfs/dbraw/zinc/22/53/87/167225387.db2.gz MFWSUINTUGOCRD-ZETCQYMHSA-N 1 1 127.187 0.527 40 30 ACEBMO CC[N@H+]1CCC[C@H]1[C@@H]1CO1 217532192 167208952 /nfs/dbraw/zinc/20/89/52/167208952.db2.gz SIJOMPKMBQDBOE-YUMQZZPRSA-N 1 1 141.214 0.870 40 30 ACEBMO CC[N@H+]1CCC[C@@]2(CO2)C1 45955360 167209518 /nfs/dbraw/zinc/20/95/18/167209518.db2.gz KCFNFGJCEOMINL-QMMMGPOBSA-N 1 1 141.214 0.871 40 30 ACEBMO CCOC(=O)C1CCC([NH3+])(C#N)CC1 199567224 167327793 /nfs/dbraw/zinc/32/77/93/167327793.db2.gz WDRNIXDEWRMFRZ-UHFFFAOYSA-N 1 1 196.250 0.961 40 30 ACEBMO CCOC(=O)[C@@H](C#N)[C@@H]([NH3+])C(C)C 72210493 167344164 /nfs/dbraw/zinc/34/41/64/167344164.db2.gz GQLLKPYIPOLIID-YUMQZZPRSA-N 1 1 184.239 0.673 40 30 ACEBMO CCOC(=O)[C@@H](C#N)[C@H]([NH3+])C(C)C 72210491 167344967 /nfs/dbraw/zinc/34/49/67/167344967.db2.gz GQLLKPYIPOLIID-JGVFFNPUSA-N 1 1 184.239 0.673 40 30 ACEBMO CCOC(=O)[C@@H]([NH3+])CCS 37737446 167349827 /nfs/dbraw/zinc/34/98/27/167349827.db2.gz FTURCWPZLPUMLY-YFKPBYRVSA-N 1 1 163.242 0.197 40 30 ACEBMO CCOC(=O)[C@H](C#N)[C@@H]([NH3+])C(C)C 72210494 167355936 /nfs/dbraw/zinc/35/59/36/167355936.db2.gz GQLLKPYIPOLIID-SFYZADRCSA-N 1 1 184.239 0.673 40 30 ACEBMO CCOC(=O)[C@H](C#N)[C@H]([NH3+])C(C)C 72210492 167356810 /nfs/dbraw/zinc/35/68/10/167356810.db2.gz GQLLKPYIPOLIID-HTQZYQBOSA-N 1 1 184.239 0.673 40 30 ACEBMO CCOC(=O)[C@H]([NH3+])CCS 37737445 167360020 /nfs/dbraw/zinc/36/00/20/167360020.db2.gz FTURCWPZLPUMLY-RXMQYKEDSA-N 1 1 163.242 0.197 40 30 ACEBMO CN(C)C=[NH+]c1ncnc2[nH]cnc12 104150565 167819749 /nfs/dbraw/zinc/81/97/49/167819749.db2.gz DJPDLTXHXWTYKE-ACAGNQJTSA-N 1 1 190.210 0.574 40 30 ACEBMO C[N@@H+]1CC[C@@H]2O[C@@H]2CC1 242649054 167929442 /nfs/dbraw/zinc/92/94/42/167929442.db2.gz RTAQVPROYQIUBR-KNVOCYPGSA-N 1 1 127.187 0.479 40 30 ACEBMO COC(=O)[C@@H]([NH3+])C(C)(C)S 31440272 168107423 /nfs/dbraw/zinc/10/74/23/168107423.db2.gz FIXGPNLTDAUQQF-SCSAIBSYSA-N 1 1 163.242 0.195 40 30 ACEBMO COCCC[N@H+]1CC[C@@H]2O[C@@H]2C1 242728192 168154048 /nfs/dbraw/zinc/15/40/48/168154048.db2.gz YXRPBGJSNIKCRA-DTWKUNHWSA-N 1 1 171.240 0.496 40 30 ACEBMO COCCC[N@@H+]1C[C@H](C)[C@H]2O[C@H]2C1 242538672 168154353 /nfs/dbraw/zinc/15/43/53/168154353.db2.gz JBFCARUSEFCEDL-LPEHRKFASA-N 1 1 185.267 0.742 40 30 ACEBMO COCCC[N@@H+]1C[C@H](C)[C@@H]2O[C@@H]2C1 242538667 168154612 /nfs/dbraw/zinc/15/46/12/168154612.db2.gz JBFCARUSEFCEDL-AEJSXWLSSA-N 1 1 185.267 0.742 40 30 ACEBMO COCCC[N@H+]1CC[C@H]2O[C@H]2C1 242728191 168155482 /nfs/dbraw/zinc/15/54/82/168155482.db2.gz YXRPBGJSNIKCRA-BDAKNGLRSA-N 1 1 171.240 0.496 40 30 ACEBMO COCC[N@H+]1CCC[C@@H]1C=O 217551850 168159473 /nfs/dbraw/zinc/15/94/73/168159473.db2.gz MNIWVOWTALVLAI-MRVPVSSYSA-N 1 1 157.213 0.296 40 30 ACEBMO COCC[N@H+]1CC[C@H](C=O)C1 217552452 168162729 /nfs/dbraw/zinc/16/27/29/168162729.db2.gz QGXQUGBUMRWDRJ-QMMMGPOBSA-N 1 1 157.213 0.154 40 30 ACEBMO COCC[N@H+]1CC[C@@H](C=O)C1 217552544 168164091 /nfs/dbraw/zinc/16/40/91/168164091.db2.gz QGXQUGBUMRWDRJ-MRVPVSSYSA-N 1 1 157.213 0.154 40 30 ACEBMO COCC[N@H+]1CCC[C@H]1C=O 217551928 168164133 /nfs/dbraw/zinc/16/41/33/168164133.db2.gz MNIWVOWTALVLAI-QMMMGPOBSA-N 1 1 157.213 0.296 40 30 ACEBMO COCC[N@H+]1CC[C@@H]2O[C@@H]2C1 95097777 168164244 /nfs/dbraw/zinc/16/42/44/168164244.db2.gz PSUYDIHCOZSORZ-JGVFFNPUSA-N 1 1 157.213 0.106 40 30 ACEBMO N#CCSc1nc(N)cc(N)[nH+]1 4126192 169101060 /nfs/dbraw/zinc/10/10/60/169101060.db2.gz VSSYCHOCFKROKH-UHFFFAOYSA-N 1 1 181.224 0.257 40 30 ACEBMO N#C[C@@H]1C[NH2+][C@H]2CCCC[C@H]2N1 242614827 169107506 /nfs/dbraw/zinc/10/75/06/169107506.db2.gz PIZBNZNIVBPIRU-HRDYMLBCSA-N 1 1 165.240 0.383 40 30 ACEBMO N#C[C@@H]1CCc2[nH+]c(N)nc(N)c2C1 5423643 169107529 /nfs/dbraw/zinc/10/75/29/169107529.db2.gz LUJYKWGHZJHRFV-RXMQYKEDSA-N 1 1 189.222 0.269 40 30 ACEBMO N#C[C@@H]1C[NH2+]CCS1 34060360 169108102 /nfs/dbraw/zinc/10/81/02/169108102.db2.gz NVKWKKWDJOKIQU-RXMQYKEDSA-N 1 1 128.200 0.215 40 30 ACEBMO N#C[C@@H]1C[NH2+][C@@H]2CCCC[C@H]2N1 242614828 169108956 /nfs/dbraw/zinc/10/89/56/169108956.db2.gz PIZBNZNIVBPIRU-IWSPIJDZSA-N 1 1 165.240 0.383 40 30 ACEBMO N#C[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 98091413 169110524 /nfs/dbraw/zinc/11/05/24/169110524.db2.gz YVJNNEITXBTHSZ-PRJMDXOYSA-N 1 1 136.198 0.898 40 30 ACEBMO N#C[C@H]1CCc2[nH+]c(N)nc(N)c2C1 4430403 169112582 /nfs/dbraw/zinc/11/25/82/169112582.db2.gz LUJYKWGHZJHRFV-YFKPBYRVSA-N 1 1 189.222 0.269 40 30 ACEBMO N#C[C@H]1C[NH2+]CCS1 34060361 169112838 /nfs/dbraw/zinc/11/28/38/169112838.db2.gz NVKWKKWDJOKIQU-YFKPBYRVSA-N 1 1 128.200 0.215 40 30 ACEBMO N#C[C@H]1[NH2+]C[C@H]2CCC[C@H]21 98091411 169113320 /nfs/dbraw/zinc/11/33/20/169113320.db2.gz YVJNNEITXBTHSZ-BWZBUEFSSA-N 1 1 136.198 0.898 40 30 ACEBMO N#Cc1cccnc1C(N)=[NH2+] 71186748 169126543 /nfs/dbraw/zinc/12/65/43/169126543.db2.gz VIELCQMPNJLDFM-UHFFFAOYSA-N 1 1 146.153 0.237 40 30 ACEBMO N#Cc1cccnc1C[NH3+] 82836786 169127045 /nfs/dbraw/zinc/12/70/45/169127045.db2.gz HIWFHCLFOZYPPX-UHFFFAOYSA-N 1 1 133.154 0.412 40 30 ACEBMO N#Cc1cnc(C[NH3+])s1 38540482 169129193 /nfs/dbraw/zinc/12/91/93/169129193.db2.gz CDAUZZAJBNFDIE-UHFFFAOYSA-N 1 1 139.183 0.473 40 30 in-vitro ACEBMO N[NH+]=C(N)c1cccc([N+](=O)[O-])c1 2531002 169133821 /nfs/dbraw/zinc/13/38/21/169133821.db2.gz WRELWPPFMNBQOE-UHFFFAOYSA-N 1 1 180.167 0.174 40 30 ACEBMO N=C(NO)NN=Cc1ccccc1O 5813478 169143214 /nfs/dbraw/zinc/14/32/14/169143214.db2.gz XKXGOQZSTRVCBQ-YHYXMXQVSA-N 1 1 194.194 0.229 40 30 ACEBMO Nc1cc(N)[nH+]c(CS)n1 4522231 169286869 /nfs/dbraw/zinc/28/68/69/169286869.db2.gz WYSPYYANQWHJAN-UHFFFAOYSA-N 1 1 156.214 0.071 40 30 ACEBMO O=C1C=C2CC[NH2+]C=C2CC1=O 4262164 169366276 /nfs/dbraw/zinc/36/62/76/169366276.db2.gz WQFVTSPRATYMNQ-UHFFFAOYSA-N 1 1 163.176 0.815 40 30 ACEBMO NC(=S)N/[NH+]=C/c1ccccc1N 1728029 171002046 /nfs/dbraw/zinc/00/20/46/171002046.db2.gz KHXMGEJTGIXRRR-VZUCSPMQSA-N 1 1 194.263 0.436 40 30 ACEBMO NC(=S)N/[NH+]=C\c1ccccc1N 5086074 171015771 /nfs/dbraw/zinc/01/57/71/171015771.db2.gz KHXMGEJTGIXRRR-WZUFQYTHSA-N 1 1 194.263 0.436 40 30 ACEBMO NC(=S)N/[NH+]=C/c1ccc(N)cc1 5161811 171015840 /nfs/dbraw/zinc/01/58/40/171015840.db2.gz MYWZDHHBMWNLCN-VZUCSPMQSA-N 1 1 194.263 0.436 40 30 in-vitro ACEBMO CN(C)C(=S)[NH+]=C(N)N(C)C 6371863 171019758 /nfs/dbraw/zinc/01/97/58/171019758.db2.gz DWZODODCYURGCP-UHFFFAOYSA-N 1 1 174.273 0.330 40 30 ACEBMO NC(=S)N/[NH+]=C\c1ccc(N)cc1 33487930 171051757 /nfs/dbraw/zinc/05/17/57/171051757.db2.gz MYWZDHHBMWNLCN-WZUFQYTHSA-N 1 1 194.263 0.436 40 30 ACEBMO C[N@H+]1CCCC[C@@H]1C=O 34165097 171053163 /nfs/dbraw/zinc/05/31/63/171053163.db2.gz HBQKERHWQDYYEM-SSDOTTSWSA-N 1 1 127.187 0.670 40 30 ACEBMO C[N@H+]1CCCC[C@H]1C=O 34165098 171053222 /nfs/dbraw/zinc/05/32/22/171053222.db2.gz HBQKERHWQDYYEM-ZETCQYMHSA-N 1 1 127.187 0.670 40 30 ACEBMO CC(=O)/C=C(/C[NH+](C)C)N(C)C 5631583 171165090 /nfs/dbraw/zinc/16/50/90/171165090.db2.gz PWZGQDCGIULMHD-TWGQIWQCSA-N 1 1 170.256 0.583 40 30 ACEBMO N#CCCCC[N@@H+]1CC[C@H](O)C1 61708455 171185408 /nfs/dbraw/zinc/18/54/08/171185408.db2.gz HFKPQNYCIIUVFS-VIFPVBQESA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCCCC[N@@H+]1CC[C@@H](O)C1 61708454 171185427 /nfs/dbraw/zinc/18/54/27/171185427.db2.gz HFKPQNYCIIUVFS-SECBINFHSA-N 1 1 168.240 0.747 40 30 ACEBMO C#C[C@@H]([NH3+])c1ccccn1 83945103 171187950 /nfs/dbraw/zinc/18/79/50/171187950.db2.gz OHPSWCPRGIQYTL-SSDOTTSWSA-N 1 1 132.166 0.715 40 30 ACEBMO N#CCC[N@H+]1CCC[C@H](CO)C1 35150071 171216522 /nfs/dbraw/zinc/21/65/22/171216522.db2.gz XSCAMRFIFYZWEN-VIFPVBQESA-N 1 1 168.240 0.604 40 30 ACEBMO N#CCC[N@@H+]1CCC[C@H](CO)C1 35150071 171216524 /nfs/dbraw/zinc/21/65/24/171216524.db2.gz XSCAMRFIFYZWEN-VIFPVBQESA-N 1 1 168.240 0.604 40 30 ACEBMO N#CCCC[N@@H+]1CCC[C@@H](CO)C1 35151129 171216624 /nfs/dbraw/zinc/21/66/24/171216624.db2.gz BKUSULJVFWGYTD-SNVBAGLBSA-N 1 1 182.267 0.994 40 30 ACEBMO N#CCCC[N@@H+]1CCC[C@H](CO)C1 35151128 171216836 /nfs/dbraw/zinc/21/68/36/171216836.db2.gz BKUSULJVFWGYTD-JTQLQIEISA-N 1 1 182.267 0.994 40 30 ACEBMO N#CCC[N@H+]1CCC[C@@H](CO)C1 35150072 171217046 /nfs/dbraw/zinc/21/70/46/171217046.db2.gz XSCAMRFIFYZWEN-SECBINFHSA-N 1 1 168.240 0.604 40 30 ACEBMO N#CCC[N@@H+]1CCC[C@@H](CO)C1 35150072 171217048 /nfs/dbraw/zinc/21/70/48/171217048.db2.gz XSCAMRFIFYZWEN-SECBINFHSA-N 1 1 168.240 0.604 40 30 ACEBMO N#CCC[NH+]1CCC(CO)CC1 34959111 171217152 /nfs/dbraw/zinc/21/71/52/171217152.db2.gz FTOWKUZYGNTLKH-UHFFFAOYSA-N 1 1 168.240 0.604 40 30 ACEBMO N#CCCC[N@@H+]1CCC[C@@H](O)C1 42222638 171217505 /nfs/dbraw/zinc/21/75/05/171217505.db2.gz SDZNIRAENWEPCA-SECBINFHSA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCCC[N@@H+]1CCC[C@H](O)C1 42222637 171217535 /nfs/dbraw/zinc/21/75/35/171217535.db2.gz SDZNIRAENWEPCA-VIFPVBQESA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCC[N@H+]1CCCC[C@H]1CO 42207407 171217633 /nfs/dbraw/zinc/21/76/33/171217633.db2.gz TYVZAIKBKZFMOC-VIFPVBQESA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCC[N@@H+]1CCCC[C@H]1CO 42207407 171217635 /nfs/dbraw/zinc/21/76/35/171217635.db2.gz TYVZAIKBKZFMOC-VIFPVBQESA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCC[N@H+]1CCCC[C@@H]1CO 42207410 171217939 /nfs/dbraw/zinc/21/79/39/171217939.db2.gz TYVZAIKBKZFMOC-SECBINFHSA-N 1 1 168.240 0.747 40 30 ACEBMO N#CCC[N@@H+]1CCCC[C@@H]1CO 42207410 171217942 /nfs/dbraw/zinc/21/79/42/171217942.db2.gz TYVZAIKBKZFMOC-SECBINFHSA-N 1 1 168.240 0.747 40 30 ACEBMO C#C[C@@H]([NH3+])c1ccco1 83946831 171223052 /nfs/dbraw/zinc/22/30/52/171223052.db2.gz QLJQFHOIKZATHN-ZCFIWIBFSA-N 1 1 121.139 0.913 40 30 ACEBMO N#CCCC[N@@H+]1CC[C@@H](O)C1 45793209 207352342 /nfs/dbraw/zinc/35/23/42/207352342.db2.gz ALIPVUXYTJLUKJ-MRVPVSSYSA-N 1 1 154.213 0.357 40 30 ACEBMO N#CCCC[N@@H+]1CC[C@H](O)C1 45793212 207352359 /nfs/dbraw/zinc/35/23/59/207352359.db2.gz ALIPVUXYTJLUKJ-QMMMGPOBSA-N 1 1 154.213 0.357 40 30 ACEBMO C#CCOC(=O)[C@H]([NH3+])CCSC 31871314 325598382 /nfs/dbraw/zinc/59/83/82/325598382.db2.gz CJOWINBUPYLRHY-SSDOTTSWSA-N 1 1 187.264 0.243 40 30 ACEBMO N#CCCCC[NH+]1CC(O)C1 70841374 325605841 /nfs/dbraw/zinc/60/58/41/325605841.db2.gz KKGHPDZSTXANES-UHFFFAOYSA-N 1 1 154.213 0.357 40 30 ACEBMO N#C[C@@H]1C[NH2+][C@H]2CCCC[C@@H]2N1 108363596 325620478 /nfs/dbraw/zinc/62/04/78/325620478.db2.gz PIZBNZNIVBPIRU-VGMNWLOBSA-N 1 1 165.240 0.383 40 30 ACEBMO C[N@@H+]1C=CC[C@H](C=O)C1 1595510 342950235 /nfs/dbraw/zinc/95/02/35/342950235.db2.gz KRUNXKLMVRYOKK-ZETCQYMHSA-N 1 1 125.171 0.651 40 30 ACEBMO CC(C)NC(=N)C(=[NH2+])NC(C)C 1673359 342956809 /nfs/dbraw/zinc/95/68/09/342956809.db2.gz DSZDVAMAHJFFBN-UHFFFAOYSA-N 1 1 170.260 0.727 40 30 ACEBMO CC/C(C)=[NH+]/CCO 1716810 342961670 /nfs/dbraw/zinc/96/16/70/342961670.db2.gz AXKBFBIKIGQBFW-VOTSOKGWSA-N 1 1 115.176 0.850 40 30 ACEBMO CCCCCOC(=O)[C@@H]([NH3+])CS 2556498 342976317 /nfs/dbraw/zinc/97/63/17/342976317.db2.gz BONULAJDJRNHQB-ZETCQYMHSA-N 1 1 191.296 0.977 40 30 ACEBMO NC(=S)N[NH+]=Cc1ccc(N)cc1 8581547 343018951 /nfs/dbraw/zinc/01/89/51/343018951.db2.gz MYWZDHHBMWNLCN-UHFFFAOYSA-N 1 1 194.263 0.436 40 30 ACEBMO CCNC1=NCCC[N+]1(C)C 8618388 343019079 /nfs/dbraw/zinc/01/90/79/343019079.db2.gz AVBIHRIEIPYUCD-UHFFFAOYSA-N 1 1 156.253 0.432 40 30 ACEBMO C[NH+]1CCN(C2=CC(=O)CC2)CC1 13470081 343035342 /nfs/dbraw/zinc/03/53/42/343035342.db2.gz CVPLOAPCCDDPGU-UHFFFAOYSA-N 1 1 180.251 0.481 40 30 ACEBMO CN(C)C=[NH+]c1ncnc2[nH]cnc12 17002786 343045545 /nfs/dbraw/zinc/04/55/45/343045545.db2.gz DJPDLTXHXWTYKE-WLRTZDKTSA-N 1 1 190.210 0.574 40 30 ACEBMO C[N@H+]1CCC[C@@H](C=O)C1 20596510 343074666 /nfs/dbraw/zinc/07/46/66/343074666.db2.gz DYYBIPJEINPRQG-SSDOTTSWSA-N 1 1 127.187 0.527 40 30 ACEBMO C[N@H+]1CCC[C@H](C=O)C1 20596511 343074906 /nfs/dbraw/zinc/07/49/06/343074906.db2.gz DYYBIPJEINPRQG-ZETCQYMHSA-N 1 1 127.187 0.527 40 30 ACEBMO CC(C)OC(=O)[C@@H]([NH3+])CS 31415418 343093382 /nfs/dbraw/zinc/09/33/82/343093382.db2.gz HXHFZINLHDNRTP-YFKPBYRVSA-N 1 1 163.242 0.195 40 30 ACEBMO C[N@@H+](CCO)Cc1ccc(C#N)cc1 31945977 343094841 /nfs/dbraw/zinc/09/48/41/343094841.db2.gz HRVMIZJHVSRMDB-UHFFFAOYSA-N 1 1 190.246 0.982 40 30 ACEBMO C[N@@H+]1CCC[C@H](C#N)C1 35322926 343132178 /nfs/dbraw/zinc/13/21/78/343132178.db2.gz JYOKDJPITDWCEZ-SSDOTTSWSA-N 1 1 124.187 0.852 40 30 in-vitro ACEBMO C[N@H+]1CCC[C@H](C#N)C1 35322926 343132180 /nfs/dbraw/zinc/13/21/80/343132180.db2.gz JYOKDJPITDWCEZ-SSDOTTSWSA-N 1 1 124.187 0.852 40 30 in-vitro ACEBMO C[N@@H+]1CCC[C@@H](C#N)C1 35322929 343132239 /nfs/dbraw/zinc/13/22/39/343132239.db2.gz JYOKDJPITDWCEZ-ZETCQYMHSA-N 1 1 124.187 0.852 40 30 in-vitro ACEBMO C[N@H+]1CCC[C@@H](C#N)C1 35322929 343132241 /nfs/dbraw/zinc/13/22/41/343132241.db2.gz JYOKDJPITDWCEZ-ZETCQYMHSA-N 1 1 124.187 0.852 40 30 in-vitro ACEBMO C[C@H]1C[NH+](C[C@@H]2CO2)C[C@H](C)O1 36379891 343145029 /nfs/dbraw/zinc/14/50/29/343145029.db2.gz XSNUGTDPHXUKCZ-XHNCKOQMSA-N 1 1 171.240 0.494 40 30 ACEBMO C[N@H+]1CC[C@H](CC#N)C1 39320996 343210806 /nfs/dbraw/zinc/21/08/06/343210806.db2.gz GYVCQZSSLIKUSZ-ZETCQYMHSA-N 1 1 124.187 0.852 40 30 ACEBMO C[N@H+]1CC[C@@H](CC#N)C1 39320998 343210909 /nfs/dbraw/zinc/21/09/09/343210909.db2.gz GYVCQZSSLIKUSZ-SSDOTTSWSA-N 1 1 124.187 0.852 40 30 ACEBMO C[N@H+]1[C@@H]2CC(=NO)C[C@H]1C2 40442580 343218180 /nfs/dbraw/zinc/21/81/80/343218180.db2.gz RRTBVOMMBDHWLZ-KNVOCYPGSA-N 1 1 140.186 0.683 40 30 ACEBMO C[NH+](C)CC1(C#N)CC1 49804393 343276442 /nfs/dbraw/zinc/27/64/42/343276442.db2.gz ZKHRJZCDPWCFFU-UHFFFAOYSA-N 1 1 124.187 0.852 40 30 ACEBMO C[C@H]1CNCC[N@@H+]1CCCCC#N 54373391 343322292 /nfs/dbraw/zinc/32/22/92/343322292.db2.gz VJEGSJWRZQEKAB-JTQLQIEISA-N 1 1 181.283 0.974 40 30 ACEBMO C[C@H]1CNCC[N@H+]1CCCCC#N 54373391 343322293 /nfs/dbraw/zinc/32/22/93/343322293.db2.gz VJEGSJWRZQEKAB-JTQLQIEISA-N 1 1 181.283 0.974 40 30 ACEBMO C[N@H+]1CCC[C@@H](C=O)CC1 57354225 343336947 /nfs/dbraw/zinc/33/69/47/343336947.db2.gz WZYLRELFBWKGLY-MRVPVSSYSA-N 1 1 141.214 0.917 40 30 ACEBMO C[N@H+]1CCC[C@H](C=O)CC1 57354224 343337070 /nfs/dbraw/zinc/33/70/70/343337070.db2.gz WZYLRELFBWKGLY-QMMMGPOBSA-N 1 1 141.214 0.917 40 30 ACEBMO C[N@H+]1CCc2ncc(C#N)cc2C1 62720769 343378834 /nfs/dbraw/zinc/37/88/34/343378834.db2.gz RCSINPJWBFIAIG-UHFFFAOYSA-N 1 1 173.219 0.941 40 30 ACEBMO N#C[C@H]1C[NH2+][C@@H]2CCCC[C@H]2N1 72210186 343563477 /nfs/dbraw/zinc/56/34/77/343563477.db2.gz PIZBNZNIVBPIRU-DJLDLDEBSA-N 1 1 165.240 0.383 40 30 ACEBMO N#C[C@H]1C[NH2+][C@H]2CCCC[C@@H]2N1 72210189 343563624 /nfs/dbraw/zinc/56/36/24/343563624.db2.gz PIZBNZNIVBPIRU-CIUDSAMLSA-N 1 1 165.240 0.383 40 30 ACEBMO N#C[C@H]1C[NH2+][C@H]2CCCC[C@H]2N1 72210188 343563722 /nfs/dbraw/zinc/56/37/22/343563722.db2.gz PIZBNZNIVBPIRU-XHNCKOQMSA-N 1 1 165.240 0.383 40 30 ACEBMO N#C[C@H]1C[NH2+][C@@H]2CCCC[C@@H]2N1 72210187 343563827 /nfs/dbraw/zinc/56/38/27/343563827.db2.gz PIZBNZNIVBPIRU-YIZRAAEISA-N 1 1 165.240 0.383 40 30 ACEBMO Cc1[nH+]c(N)ccc1/C=N/O 72224115 343566081 /nfs/dbraw/zinc/56/60/81/343566081.db2.gz GGIXUVKRXPWWOR-RUDMXATFSA-N 1 1 151.169 0.780 40 30 ACEBMO C[N@H+]1CC[C@@H](C=O)C1 79436899 343589196 /nfs/dbraw/zinc/58/91/96/343589196.db2.gz SZCSQMWKHQABGW-ZCFIWIBFSA-N 1 1 113.160 0.137 40 30 ACEBMO C[N@H+]1CCC[C@H](OC[C@@H]2CO2)C1 95095870 343681232 /nfs/dbraw/zinc/68/12/32/343681232.db2.gz SDFQIJZSMFBKDY-DTWKUNHWSA-N 1 1 171.240 0.496 40 30 ACEBMO C[N@H+]1CC[C@@H]2O[C@@H]2C1 95097772 343682008 /nfs/dbraw/zinc/68/20/08/343682008.db2.gz NESUSYSTQOTTLQ-NTSWFWBYSA-N 1 1 113.160 0.089 40 30 ACEBMO C[N@H+]1CC[C@@]2(CO2)C1 96511319 343697744 /nfs/dbraw/zinc/69/77/44/343697744.db2.gz BLVHGXGLWFIBHH-LURJTMIESA-N 1 1 113.160 0.091 40 30 ACEBMO C[N@H+]1CC[C@]2(CO2)C1 96511318 343697787 /nfs/dbraw/zinc/69/77/87/343697787.db2.gz BLVHGXGLWFIBHH-ZCFIWIBFSA-N 1 1 113.160 0.091 40 30 ACEBMO C[NH+](C)/C=C/c1cc[nH]c(=O)c1C#N 96524323 343698199 /nfs/dbraw/zinc/69/81/99/343698199.db2.gz RNFDTYBBJPZDDB-GQCTYLIASA-N 1 1 189.218 0.779 40 30 ACEBMO CC(C)[N@H+]1CC[C@H](C=O)C1 96528937 343699291 /nfs/dbraw/zinc/69/92/91/343699291.db2.gz GVWUEOBZNJJKQW-QMMMGPOBSA-N 1 1 141.214 0.916 40 30 ACEBMO CCC[N@H+]1CC[C@@H](C=O)C1 96528943 343699360 /nfs/dbraw/zinc/69/93/60/343699360.db2.gz XZVNANSPPIKPFM-MRVPVSSYSA-N 1 1 141.214 0.917 40 30 ACEBMO CC(C)[N@H+]1CC[C@@H](C=O)C1 96528939 343699470 /nfs/dbraw/zinc/69/94/70/343699470.db2.gz GVWUEOBZNJJKQW-MRVPVSSYSA-N 1 1 141.214 0.916 40 30 ACEBMO 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