smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[N@@H+]1CC[C@@](C)(O)C1 226206732 533512951 /nfs/dbraw/zinc/51/29/51/533512951.db2.gz LJWOHOJEVMDKNM-SECBINFHSA-N 1 0 155.241 1.019 20 30 ADEDRO C=C(CC)C[NH+]1CCC(C)(O)CC1 88023562 534379627 /nfs/dbraw/zinc/37/96/27/534379627.db2.gz CMSIRBCKCWYNMS-UHFFFAOYSA-N 1 0 183.295 1.799 20 30 ADEDRO C=C1CC[NH+](CCc2cn[nH]c2)CC1 334559564 534464620 /nfs/dbraw/zinc/46/46/20/534464620.db2.gz ICNJOVMICDOZBV-UHFFFAOYSA-N 1 0 191.278 1.604 20 30 ADEDRO C=C[C@@H]1OCC[C@H]1[NH2+]C1CC(C)C1 334678992 534607910 /nfs/dbraw/zinc/60/79/10/534607910.db2.gz OTWRIZWQSHTCLO-LXKPXOPUSA-N 1 0 181.279 1.718 20 30 ADEDRO C=CCCC(=O)N1CC[C@H]([NH3+])[C@H](C)C1 86885058 534610244 /nfs/dbraw/zinc/61/02/44/534610244.db2.gz UVKJOLIQCVIJRQ-ZJUUUORDSA-N 1 0 196.294 1.148 20 30 ADEDRO C=C[C@H](C)[NH2+]C1CCN(C)CC1 157241691 534665526 /nfs/dbraw/zinc/66/55/26/534665526.db2.gz IGOSSHJUYYXLCC-VIFPVBQESA-N 1 0 168.284 1.245 20 30 ADEDRO C=CC[NH+]1CCC(O)(CC)CC1 306603083 534846998 /nfs/dbraw/zinc/84/69/98/534846998.db2.gz MDMCAOVGPMQOQH-UHFFFAOYSA-N 1 0 169.268 1.409 20 30 ADEDRO C=CC[N@H+]1CC[C@@H](O)CC(C)(C)C1 306846568 534852383 /nfs/dbraw/zinc/85/23/83/534852383.db2.gz KDCMNRRDJFDAOF-SNVBAGLBSA-N 1 0 183.295 1.655 20 30 ADEDRO C=CC[NH+]1C[C@@H](C)S[C@H](C)C1 307611232 534853617 /nfs/dbraw/zinc/85/36/17/534853617.db2.gz GGURKISJPBUDEE-RKDXNWHRSA-N 1 0 171.309 1.998 20 30 ADEDRO CC1(C[NH2+][C@@H]2CC[C@@H](C#N)C2)COC1 307707068 535157364 /nfs/dbraw/zinc/15/73/64/535157364.db2.gz YPDNVORNNDDTRP-NXEZZACHSA-N 1 0 194.278 1.305 20 30 ADEDRO CC1(C[NH2+][C@@H]2CC[C@H](C#N)C2)COC1 307707070 535157384 /nfs/dbraw/zinc/15/73/84/535157384.db2.gz YPDNVORNNDDTRP-VHSXEESVSA-N 1 0 194.278 1.305 20 30 ADEDRO CCC[NH2+][C@@H]1CC[C@H](C#N)C1 306620272 535187939 /nfs/dbraw/zinc/18/79/39/535187939.db2.gz WUKUHALNMUCDOO-DTWKUNHWSA-N 1 0 152.241 1.678 20 30 ADEDRO CC[NH+]1CCC(CC#N)CC1 107398297 535443475 /nfs/dbraw/zinc/44/34/75/535443475.db2.gz IDGNBMSHUUVDFC-UHFFFAOYSA-N 1 0 152.241 1.632 20 30 ADEDRO C=CC[NH2+][C@@H](CO)C(C)(C)C 18683816 537777200 /nfs/dbraw/zinc/77/72/00/537777200.db2.gz ISFMEJRHOBOABU-QMMMGPOBSA-N 1 0 157.257 1.169 20 30 ADEDRO C=CC[N@@H+](C)CC(C)(C)OC 17668014 537778665 /nfs/dbraw/zinc/77/86/65/537778665.db2.gz NDDHXMIYRAWWEF-UHFFFAOYSA-N 1 0 157.257 1.529 20 30 ADEDRO C=CC[NH2+][C@H](CO)C(C)(C)C 18683814 537779213 /nfs/dbraw/zinc/77/92/13/537779213.db2.gz ISFMEJRHOBOABU-MRVPVSSYSA-N 1 0 157.257 1.169 20 30 ADEDRO C=CC[N@@H+](C)Cc1ccc(CO)o1 34076018 537791938 /nfs/dbraw/zinc/79/19/38/537791938.db2.gz WDQZMTYAFHETNJ-UHFFFAOYSA-N 1 0 181.235 1.390 20 30 ADEDRO C=CC[NH+](CC=C)CCCO 34364190 537792596 /nfs/dbraw/zinc/79/25/96/537792596.db2.gz NYYFUGDLDDZGTO-UHFFFAOYSA-N 1 0 155.241 1.043 20 30 ADEDRO C#CC1([NH3+])CCC(C)CC1 685947766 537823308 /nfs/dbraw/zinc/82/33/08/537823308.db2.gz PPPPEFKTOBTWDS-UHFFFAOYSA-N 1 0 137.226 1.527 20 30 ADEDRO C#CC1([NH3+])CCC(CC)CC1 685947811 537824248 /nfs/dbraw/zinc/82/42/48/537824248.db2.gz QBAGEHCUGWSLCI-UHFFFAOYSA-N 1 0 151.253 1.917 20 30 ADEDRO C=CC[N@H+]1CCC[C@H]1COC 39147590 537836569 /nfs/dbraw/zinc/83/65/69/537836569.db2.gz MITYKHYUZZPYIB-VIFPVBQESA-N 1 0 155.241 1.283 20 30 ADEDRO C#C[C@@H](C)[NH2+]CCC 77986040 537872500 /nfs/dbraw/zinc/87/25/00/537872500.db2.gz BEZJWQPWQUCIIS-SSDOTTSWSA-N 1 0 111.188 1.008 20 30 ADEDRO C#C[C@H](C)[NH2+]CCC 77986037 537873548 /nfs/dbraw/zinc/87/35/48/537873548.db2.gz BEZJWQPWQUCIIS-ZETCQYMHSA-N 1 0 111.188 1.008 20 30 ADEDRO [NH3+]CCC(=O)C1=CCCCC1 81146684 537875574 /nfs/dbraw/zinc/87/55/74/537875574.db2.gz HOBUTGCZIASQBD-UHFFFAOYSA-N 1 0 153.225 1.405 20 30 ADEDRO C#C[C@@H](C)[NH2+]CCCCC 79040332 537876358 /nfs/dbraw/zinc/87/63/58/537876358.db2.gz VJMMIBRQQBAMRB-SECBINFHSA-N 1 0 139.242 1.788 20 30 ADEDRO CCN1CCC[C@H](C#N)C1 79828799 537877191 /nfs/dbraw/zinc/87/71/91/537877191.db2.gz WHDFJTGFTOOKSU-MRVPVSSYSA-N 1 0 138.214 1.242 20 30 ADEDRO C#C[C@H](C)[NH2+]CCCCC 79040327 537877229 /nfs/dbraw/zinc/87/72/29/537877229.db2.gz VJMMIBRQQBAMRB-VIFPVBQESA-N 1 0 139.242 1.788 20 30 ADEDRO C=C(C)CCC[NH3+] 78724319 537877295 /nfs/dbraw/zinc/87/72/95/537877295.db2.gz UYFCOROSAVFBRN-UHFFFAOYSA-N 1 0 99.177 1.301 20 30 ADEDRO CCN1CCC[C@@H](C#N)C1 79828805 537877915 /nfs/dbraw/zinc/87/79/15/537877915.db2.gz WHDFJTGFTOOKSU-QMMMGPOBSA-N 1 0 138.214 1.242 20 30 ADEDRO C#C[C@H]([NH2+]CC)C(C)C 78737706 537878303 /nfs/dbraw/zinc/87/83/03/537878303.db2.gz HBLIHUGZBOILQR-QMMMGPOBSA-N 1 0 125.215 1.254 20 30 ADEDRO [NH3+]CC(=O)C1=CCCCC1 78747049 537878756 /nfs/dbraw/zinc/87/87/56/537878756.db2.gz QEAUZJLPFCXLCO-UHFFFAOYSA-N 1 0 139.198 1.015 20 30 ADEDRO C#C[C@@H]([NH2+]CC)C(C)C 78737710 537878788 /nfs/dbraw/zinc/87/87/88/537878788.db2.gz HBLIHUGZBOILQR-MRVPVSSYSA-N 1 0 125.215 1.254 20 30 ADEDRO N#Cc1ccc2cc(CC[NH3+])oc2c1 82878794 537895973 /nfs/dbraw/zinc/89/59/73/537895973.db2.gz MRJUZFZCUAHONW-UHFFFAOYSA-N 1 0 186.214 1.806 20 30 ADEDRO N#Cc1ccc2oc(CC[NH3+])cc2c1 82878792 537896111 /nfs/dbraw/zinc/89/61/11/537896111.db2.gz POOLONIOECTZGH-UHFFFAOYSA-N 1 0 186.214 1.806 20 30 ADEDRO C#C[C@H](CC)[NH2+]CC 83945765 537907641 /nfs/dbraw/zinc/90/76/41/537907641.db2.gz WSMAVIJAJXYNAW-SSDOTTSWSA-N 1 0 111.188 1.008 20 30 ADEDRO C#C[C@@H](CC)[NH2+]CC 83945768 537906108 /nfs/dbraw/zinc/90/61/08/537906108.db2.gz WSMAVIJAJXYNAW-ZETCQYMHSA-N 1 0 111.188 1.008 20 30 ADEDRO N#CC[C@H]([NH3+])C1CCCC1 84327452 537909471 /nfs/dbraw/zinc/90/94/71/537909471.db2.gz PZWHYDFIWJEXCL-QMMMGPOBSA-N 1 0 138.214 1.418 20 30 ADEDRO N#CC[C@@H]([NH3+])C1CCCC1 84327450 537910313 /nfs/dbraw/zinc/91/03/13/537910313.db2.gz PZWHYDFIWJEXCL-MRVPVSSYSA-N 1 0 138.214 1.418 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC 104586627 537953229 /nfs/dbraw/zinc/95/32/29/537953229.db2.gz YPEGIFMRFNPDCT-QMMMGPOBSA-N 1 0 125.215 1.398 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC 104586623 537953729 /nfs/dbraw/zinc/95/37/29/537953729.db2.gz YPEGIFMRFNPDCT-MRVPVSSYSA-N 1 0 125.215 1.398 20 30 ADEDRO C[NH2+]CC(=O)C1=CCCCC1 108264158 537961225 /nfs/dbraw/zinc/96/12/25/537961225.db2.gz ZOPNXFVARSFWDS-UHFFFAOYSA-N 1 0 153.225 1.275 20 30 ADEDRO C=CC(=O)[C@@]1(CC)CCC[NH2+]1 122186210 537973910 /nfs/dbraw/zinc/97/39/10/537973910.db2.gz MUEZKJXIYSDALH-SECBINFHSA-N 1 0 153.225 1.274 20 30 ADEDRO C=CC(=O)[C@]1(CC)CCC[NH2+]1 122186487 537974455 /nfs/dbraw/zinc/97/44/55/537974455.db2.gz MUEZKJXIYSDALH-VIFPVBQESA-N 1 0 153.225 1.274 20 30 ADEDRO C=CCC(=O)[C@@H]1C=C[C@H]([NH3+])C1 124221526 537975949 /nfs/dbraw/zinc/97/59/49/537975949.db2.gz ULLGPEOSPMIFKI-SFYZADRCSA-N 1 0 151.209 1.035 20 30 ADEDRO C=CCC(=O)[C@H]1CCC[C@@H]1[NH3+] 124193417 537976167 /nfs/dbraw/zinc/97/61/67/537976167.db2.gz JZMBXBPZTOZGCM-YUMQZZPRSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@@]1(CC)CC[NH2+]C1 124141583 537976230 /nfs/dbraw/zinc/97/62/30/537976230.db2.gz GJIDHAGOOOZJCU-VIFPVBQESA-N 1 0 153.225 1.131 20 30 ADEDRO C=CCC(=O)[C@H]1C=C[C@H]([NH3+])C1 124221304 537976536 /nfs/dbraw/zinc/97/65/36/537976536.db2.gz ULLGPEOSPMIFKI-YUMQZZPRSA-N 1 0 151.209 1.035 20 30 ADEDRO C=CCC(=O)[C@@](C)([NH3+])C1CC1 124080804 537976574 /nfs/dbraw/zinc/97/65/74/537976574.db2.gz JMTQWJQTCWCJLD-VIFPVBQESA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@]1(C)CCC[C@@H]1[NH3+] 125084209 537976941 /nfs/dbraw/zinc/97/69/41/537976941.db2.gz FWPARJIMTOIHOC-IONNQARKSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CCC(=O)[C@@H]1CCC[C@H]1[NH3+] 124193672 537976993 /nfs/dbraw/zinc/97/69/93/537976993.db2.gz JZMBXBPZTOZGCM-HTQZYQBOSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CCC(=O)[C@](C)([NH3+])C1CC1 124080643 537977159 /nfs/dbraw/zinc/97/71/59/537977159.db2.gz JMTQWJQTCWCJLD-SECBINFHSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CCC(=O)[C@@H]1C=C[C@@H]([NH3+])C1 124221105 537977230 /nfs/dbraw/zinc/97/72/30/537977230.db2.gz ULLGPEOSPMIFKI-HTQZYQBOSA-N 1 0 151.209 1.035 20 30 ADEDRO C=CCC(=O)[C@H]1CCC[C@H]1[NH3+] 124193960 537977369 /nfs/dbraw/zinc/97/73/69/537977369.db2.gz JZMBXBPZTOZGCM-JGVFFNPUSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@]1(CC)CC[NH2+]C1 124141740 537978226 /nfs/dbraw/zinc/97/82/26/537978226.db2.gz GJIDHAGOOOZJCU-SECBINFHSA-N 1 0 153.225 1.131 20 30 ADEDRO C=CCC(=O)[C@H]1C=C[C@@H]([NH3+])C1 124220891 537978691 /nfs/dbraw/zinc/97/86/91/537978691.db2.gz ULLGPEOSPMIFKI-JGVFFNPUSA-N 1 0 151.209 1.035 20 30 ADEDRO C=CC(=O)[C@]1(C)CCC[C@H]1[NH3+] 125084652 537978727 /nfs/dbraw/zinc/97/87/27/537978727.db2.gz FWPARJIMTOIHOC-VXNVDRBHSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@@]1(C)CCC[C@H]1[NH3+] 125084440 537978785 /nfs/dbraw/zinc/97/87/85/537978785.db2.gz FWPARJIMTOIHOC-APPZFPTMSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 125083998 537979136 /nfs/dbraw/zinc/97/91/36/537979136.db2.gz FWPARJIMTOIHOC-CBAPKCEASA-N 1 0 153.225 1.259 20 30 ADEDRO C=CCC(=O)[C@@H]1CCC[C@@H]1[NH3+] 124193171 537979280 /nfs/dbraw/zinc/97/92/80/537979280.db2.gz JZMBXBPZTOZGCM-SFYZADRCSA-N 1 0 153.225 1.259 20 30 ADEDRO C=C[C@@H]1CCCC[N@H+]1CCOC 145971118 537998348 /nfs/dbraw/zinc/99/83/48/537998348.db2.gz IQEFXYYKBTUSAZ-SNVBAGLBSA-N 1 0 169.268 1.673 20 30 ADEDRO C=CC[NH+](CC=C)CC[C@H](C)O 145682557 538001426 /nfs/dbraw/zinc/00/14/26/538001426.db2.gz SZYCRQSWFSZEMA-JTQLQIEISA-N 1 0 169.268 1.431 20 30 ADEDRO C=CC[NH+](CC=C)CC[C@@H](C)O 145682793 538001643 /nfs/dbraw/zinc/00/16/43/538001643.db2.gz SZYCRQSWFSZEMA-SNVBAGLBSA-N 1 0 169.268 1.431 20 30 ADEDRO C=C[C@H]1CCCC[N@H+]1CCOC 145970969 538001873 /nfs/dbraw/zinc/00/18/73/538001873.db2.gz IQEFXYYKBTUSAZ-JTQLQIEISA-N 1 0 169.268 1.673 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](CC)COC 157291954 538016669 /nfs/dbraw/zinc/01/66/69/538016669.db2.gz UKORWEFQNSYNTR-BDAKNGLRSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](C)c1cn(C)nc1C 157251407 538017024 /nfs/dbraw/zinc/01/70/24/538017024.db2.gz WMTUNOGPHXRYRT-DTWKUNHWSA-N 1 0 193.294 1.954 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)COCC 157272923 538017334 /nfs/dbraw/zinc/01/73/34/538017334.db2.gz YDUHQALTURWSSR-IUCAKERBSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)c1cnccn1 157247734 538017492 /nfs/dbraw/zinc/01/74/92/538017492.db2.gz MZEIYDYKIILPCF-IUCAKERBSA-N 1 0 177.251 1.702 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](C)CCOC 157289121 538017616 /nfs/dbraw/zinc/01/76/16/538017616.db2.gz XENJKWAFRUPTMR-DTWKUNHWSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](C)c1cnn(C)c1 157253487 538017630 /nfs/dbraw/zinc/01/76/30/538017630.db2.gz VYIIKZVWMONOLK-DTWKUNHWSA-N 1 0 179.267 1.645 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](C)CCOC 157289269 538017769 /nfs/dbraw/zinc/01/77/69/538017769.db2.gz XENJKWAFRUPTMR-BDAKNGLRSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](C)c1cnccn1 157248170 538017781 /nfs/dbraw/zinc/01/77/81/538017781.db2.gz MZEIYDYKIILPCF-RKDXNWHRSA-N 1 0 177.251 1.702 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](C)COCC 157273197 538017830 /nfs/dbraw/zinc/01/78/30/538017830.db2.gz YDUHQALTURWSSR-BDAKNGLRSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1cnn(C)c1 157253346 538017963 /nfs/dbraw/zinc/01/79/63/538017963.db2.gz VYIIKZVWMONOLK-BDAKNGLRSA-N 1 0 179.267 1.645 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](C)c1cn(C)nc1C 157251727 538017998 /nfs/dbraw/zinc/01/79/98/538017998.db2.gz WMTUNOGPHXRYRT-RKDXNWHRSA-N 1 0 193.294 1.954 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](COC)C(C)C 157276263 538018019 /nfs/dbraw/zinc/01/80/19/538018019.db2.gz TYIARXYGNUTBQM-VHSXEESVSA-N 1 0 171.284 1.822 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)c1cn(C)nc1C 157251564 538018054 /nfs/dbraw/zinc/01/80/54/538018054.db2.gz WMTUNOGPHXRYRT-IUCAKERBSA-N 1 0 193.294 1.954 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](COC)C(C)C 157276563 538018222 /nfs/dbraw/zinc/01/82/22/538018222.db2.gz TYIARXYGNUTBQM-NXEZZACHSA-N 1 0 171.284 1.822 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)CCOC 157288970 538018234 /nfs/dbraw/zinc/01/82/34/538018234.db2.gz XENJKWAFRUPTMR-IUCAKERBSA-N 1 0 157.257 1.576 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](CC)COC 157292091 538018245 /nfs/dbraw/zinc/01/82/45/538018245.db2.gz UKORWEFQNSYNTR-RKDXNWHRSA-N 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MZCZXDGXCLAYKJ-UHFFFAOYSA-N 1 0 182.292 1.803 20 30 ADEDRO C=CC[N@@H+](C)CC1=CCCOC1 379333171 538350441 /nfs/dbraw/zinc/35/04/41/538350441.db2.gz JLIXCWDKMNPTAK-UHFFFAOYSA-N 1 0 167.252 1.451 20 30 ADEDRO C=CCN(C)CC[N@H+](C)C1CC1 379330805 538352250 /nfs/dbraw/zinc/35/22/50/538352250.db2.gz YIJRKXSUXDISEA-UHFFFAOYSA-N 1 0 168.284 1.198 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)c1cn[nH]c1 379336042 538353190 /nfs/dbraw/zinc/35/31/90/538353190.db2.gz YOYSFKAEOFSECK-YUMQZZPRSA-N 1 0 165.240 1.635 20 30 ADEDRO C=CCC[N@@H+](C)Cc1ccno1 379335156 538353509 /nfs/dbraw/zinc/35/35/09/538353509.db2.gz RWDGBLMHSVBQSU-UHFFFAOYSA-N 1 0 166.224 1.683 20 30 ADEDRO C=CCC[N@@H+](C)Cc1cnc[nH]1 379334563 538353754 /nfs/dbraw/zinc/35/37/54/538353754.db2.gz PFENIAMBLFZCPZ-UHFFFAOYSA-N 1 0 165.240 1.418 20 30 ADEDRO C=CCCC[N@@H+](C)C1CC(O)C1 379333298 538354246 /nfs/dbraw/zinc/35/42/46/538354246.db2.gz KBACLWIIUFWHLW-UHFFFAOYSA-N 1 0 169.268 1.408 20 30 ADEDRO C=CCC[N@@H+](C)[C@@H](C)CCOC 379333364 538354300 /nfs/dbraw/zinc/35/43/00/538354300.db2.gz MESQPRPSWAPKCT-JTQLQIEISA-N 1 0 171.284 1.919 20 30 ADEDRO C=CC[NH2+]Cc1c(C)cnn1C 379336253 538354307 /nfs/dbraw/zinc/35/43/07/538354307.db2.gz PJAYQEZVAVKFRI-UHFFFAOYSA-N 1 0 165.240 1.004 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](C)c1cn[nH]c1 379336039 538354348 /nfs/dbraw/zinc/35/43/48/538354348.db2.gz YOYSFKAEOFSECK-HTQZYQBOSA-N 1 0 165.240 1.635 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+]CC1CC1 379338295 538354863 /nfs/dbraw/zinc/35/48/63/538354863.db2.gz HUXSQDQJZODPQN-SNVBAGLBSA-N 1 0 169.268 1.171 20 30 ADEDRO C=C(C)CC[N@@H+](C)C[C@@H](C)OC 379337609 538355208 /nfs/dbraw/zinc/35/52/08/538355208.db2.gz YIVQVQIBNWTICF-SNVBAGLBSA-N 1 0 171.284 1.919 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](C)c1cn[nH]c1 379336040 538355228 /nfs/dbraw/zinc/35/52/28/538355228.db2.gz YOYSFKAEOFSECK-JGVFFNPUSA-N 1 0 165.240 1.635 20 30 ADEDRO C=C(C)CC[N@@H+](C)C[C@H](C)OC 379337608 538355245 /nfs/dbraw/zinc/35/52/45/538355245.db2.gz YIVQVQIBNWTICF-JTQLQIEISA-N 1 0 171.284 1.919 20 30 ADEDRO C=CCCC[N@H+]1CC[C@H](OC)C1 379338402 538355404 /nfs/dbraw/zinc/35/54/04/538355404.db2.gz JQLGCTPYBJWGFW-JTQLQIEISA-N 1 0 169.268 1.673 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](C)c1cn[nH]c1 379336041 538355675 /nfs/dbraw/zinc/35/56/75/538355675.db2.gz YOYSFKAEOFSECK-SFYZADRCSA-N 1 0 165.240 1.635 20 30 ADEDRO C=CC[C@H](CO)C[NH2+]CC1CC1 379338294 538355744 /nfs/dbraw/zinc/35/57/44/538355744.db2.gz HUXSQDQJZODPQN-JTQLQIEISA-N 1 0 169.268 1.171 20 30 ADEDRO C=CCC[N@@H+](C)[C@H](C)CCOC 379333365 538355804 /nfs/dbraw/zinc/35/58/04/538355804.db2.gz MESQPRPSWAPKCT-SNVBAGLBSA-N 1 0 171.284 1.919 20 30 ADEDRO C=C(C)CC[N@@H+]1CCC[C@@H]1CCO 379342164 538356267 /nfs/dbraw/zinc/35/62/67/538356267.db2.gz CFYDCHZILDYTOC-LLVKDONJSA-N 1 0 183.295 1.799 20 30 ADEDRO C=C(C)CC[N@@H+]1CCC[C@H]1CCO 379342165 538357128 /nfs/dbraw/zinc/35/71/28/538357128.db2.gz CFYDCHZILDYTOC-NSHDSACASA-N 1 0 183.295 1.799 20 30 ADEDRO C=CCC[C@@H](O)C[N@H+]1CC=CCC1 379354420 538359305 /nfs/dbraw/zinc/35/93/05/538359305.db2.gz INIXYWSVXJYMKM-LLVKDONJSA-N 1 0 181.279 1.575 20 30 ADEDRO C=C(CC)C[N@H+](CCO)CC1CC1 379355115 538359630 /nfs/dbraw/zinc/35/96/30/538359630.db2.gz KNAIEJSKGZLEOH-UHFFFAOYSA-N 1 0 183.295 1.657 20 30 ADEDRO C=C(CC)C[NH2+][C@H](COC)C1CC1 379352970 538360487 /nfs/dbraw/zinc/36/04/87/538360487.db2.gz DKZRMAOULABGAT-LLVKDONJSA-N 1 0 183.295 1.967 20 30 ADEDRO C=C(CC)C[NH2+][C@@H](COC)C1CC1 379352971 538360597 /nfs/dbraw/zinc/36/05/97/538360597.db2.gz DKZRMAOULABGAT-NSHDSACASA-N 1 0 183.295 1.967 20 30 ADEDRO C=CCC[C@H](O)C[N@H+]1CC=CCC1 379354421 538361058 /nfs/dbraw/zinc/36/10/58/538361058.db2.gz INIXYWSVXJYMKM-NSHDSACASA-N 1 0 181.279 1.575 20 30 ADEDRO C=C(C)C[N@@H+](CC)Cc1cn[nH]c1 379358296 538364188 /nfs/dbraw/zinc/36/41/88/538364188.db2.gz UYIVYLNZUUYVKH-UHFFFAOYSA-N 1 0 179.267 1.808 20 30 ADEDRO C=CCC[C@H]([NH2+]CCCO)C1CC1 379366883 538365904 /nfs/dbraw/zinc/36/59/04/538365904.db2.gz UAKBTFJDBYQCQO-NSHDSACASA-N 1 0 183.295 1.703 20 30 ADEDRO C=CC[C@@H](CC)[NH2+]Cc1ncc[nH]1 379363287 538365984 /nfs/dbraw/zinc/36/59/84/538365984.db2.gz JOXOYWXYUJAHSL-SECBINFHSA-N 1 0 179.267 1.854 20 30 ADEDRO C=CCC[C@@H]([NH2+]CCCO)C1CC1 379366882 538366052 /nfs/dbraw/zinc/36/60/52/538366052.db2.gz UAKBTFJDBYQCQO-LLVKDONJSA-N 1 0 183.295 1.703 20 30 ADEDRO C=CC[C@H](CC)[NH2+]Cc1ncc[nH]1 379363288 538368258 /nfs/dbraw/zinc/36/82/58/538368258.db2.gz JOXOYWXYUJAHSL-VIFPVBQESA-N 1 0 179.267 1.854 20 30 ADEDRO CC#CC[N@H+](CCCC)CCCO 379368254 538368294 /nfs/dbraw/zinc/36/82/94/538368294.db2.gz XJABZKNRFORHBV-UHFFFAOYSA-N 1 0 183.295 1.494 20 30 ADEDRO C=C(CC)C[N@H+]1C[C@H](CC)[C@@H](O)C1 379374943 538370031 /nfs/dbraw/zinc/37/00/31/538370031.db2.gz NVUSTTFJLQQZMI-QWRGUYRKSA-N 1 0 183.295 1.655 20 30 ADEDRO C=C(CC)C[N@@H+]1C[C@@H](O)[C@@H](CC)C1 379374944 538370434 /nfs/dbraw/zinc/37/04/34/538370434.db2.gz NVUSTTFJLQQZMI-WDEREUQCSA-N 1 0 183.295 1.655 20 30 ADEDRO C=CC[C@H](CO)C[NH2+]C1CCCC1 379376111 538370908 /nfs/dbraw/zinc/37/09/08/538370908.db2.gz RWFRUCKHDFNWKJ-JTQLQIEISA-N 1 0 183.295 1.703 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+][C@H](C)C1CC1 379378716 538371058 /nfs/dbraw/zinc/37/10/58/538371058.db2.gz AVZJDRRAITTXFP-NXEZZACHSA-N 1 0 183.295 1.559 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+][C@@H](C)C1CC1 379378719 538371517 /nfs/dbraw/zinc/37/15/17/538371517.db2.gz AVZJDRRAITTXFP-VHSXEESVSA-N 1 0 183.295 1.559 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@H](C)C1CC1 379378720 538371783 /nfs/dbraw/zinc/37/17/83/538371783.db2.gz AVZJDRRAITTXFP-ZJUUUORDSA-N 1 0 183.295 1.559 20 30 ADEDRO C=C(CC)C[N@@H+]1C[C@H](O)[C@H](CC)C1 379374942 538372069 /nfs/dbraw/zinc/37/20/69/538372069.db2.gz NVUSTTFJLQQZMI-MNOVXSKESA-N 1 0 183.295 1.655 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@@H](C)C1CC1 379378718 538372185 /nfs/dbraw/zinc/37/21/85/538372185.db2.gz AVZJDRRAITTXFP-UWVGGRQHSA-N 1 0 183.295 1.559 20 30 ADEDRO C=C(CC)C[N@@H+]1C[C@@H](O)[C@H](CC)C1 379374941 538372380 /nfs/dbraw/zinc/37/23/80/538372380.db2.gz NVUSTTFJLQQZMI-GHMZBOCLSA-N 1 0 183.295 1.655 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+]C1CCCC1 379376112 538372413 /nfs/dbraw/zinc/37/24/13/538372413.db2.gz RWFRUCKHDFNWKJ-SNVBAGLBSA-N 1 0 183.295 1.703 20 30 ADEDRO C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H](CC)CO 379379505 538373840 /nfs/dbraw/zinc/37/38/40/538373840.db2.gz BWUTXBZBZNEOTI-MXWKQRLJSA-N 1 0 185.311 1.948 20 30 ADEDRO C=CC[C@@H](C)[C@H](C)[NH2+][C@@H](CC)CO 379379506 538374066 /nfs/dbraw/zinc/37/40/66/538374066.db2.gz BWUTXBZBZNEOTI-VWYCJHECSA-N 1 0 185.311 1.948 20 30 ADEDRO C=CCC[N@H+](CC(N)=O)C(C)(C)C 379383652 538376800 /nfs/dbraw/zinc/37/68/00/538376800.db2.gz GLCULDQGUBPCSO-UHFFFAOYSA-N 1 0 184.283 1.148 20 30 ADEDRO C=CC[N@H+]1CCCC[C@@H](COC)C1 379383214 538376866 /nfs/dbraw/zinc/37/68/66/538376866.db2.gz KHWDLCKDAGSVPA-LLVKDONJSA-N 1 0 183.295 1.921 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@H](C)C(C)C 379384260 538376928 /nfs/dbraw/zinc/37/69/28/538376928.db2.gz NIYJXNHMYHFMBQ-MNOVXSKESA-N 1 0 185.311 1.805 20 30 ADEDRO C=CC[N@H+]1CCCC[C@H](COC)C1 379383215 538377700 /nfs/dbraw/zinc/37/77/00/538377700.db2.gz KHWDLCKDAGSVPA-NSHDSACASA-N 1 0 183.295 1.921 20 30 ADEDRO C=C(C)C[NH2+]Cc1c(Cl)cnn1C 379382084 538378154 /nfs/dbraw/zinc/37/81/54/538378154.db2.gz HZLLXLZPLMYINT-UHFFFAOYSA-N 1 0 199.685 1.739 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@@H](C)C(C)C 379384261 538378352 /nfs/dbraw/zinc/37/83/52/538378352.db2.gz NIYJXNHMYHFMBQ-QWRGUYRKSA-N 1 0 185.311 1.805 20 30 ADEDRO C=C(C)CC[N@@H+](C)Cc1cn[nH]c1 379384543 538378396 /nfs/dbraw/zinc/37/83/96/538378396.db2.gz ORMABQUFVZXTQQ-UHFFFAOYSA-N 1 0 179.267 1.808 20 30 ADEDRO CC#CCC[N@H+](C)CC1(O)CCC1 379383481 538379406 /nfs/dbraw/zinc/37/94/06/538379406.db2.gz GGBCFSZJTOZZGY-UHFFFAOYSA-N 1 0 181.279 1.247 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+][C@@H](C)C(C)C 379384262 538379491 /nfs/dbraw/zinc/37/94/91/538379491.db2.gz NIYJXNHMYHFMBQ-WDEREUQCSA-N 1 0 185.311 1.805 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+][C@H](C)C(C)C 379384259 538379586 /nfs/dbraw/zinc/37/95/86/538379586.db2.gz NIYJXNHMYHFMBQ-GHMZBOCLSA-N 1 0 185.311 1.805 20 30 ADEDRO C=CC[N@@H+](C)Cc1c(C)n[nH]c1C 379383036 538379674 /nfs/dbraw/zinc/37/96/74/538379674.db2.gz JYIAFYHBPOWJGF-UHFFFAOYSA-N 1 0 179.267 1.644 20 30 ADEDRO C=CC[NH+](CC=C)[C@H]1CCCOC1 379389101 538384288 /nfs/dbraw/zinc/38/42/88/538384288.db2.gz KWDQIPLUKFCFJV-NSHDSACASA-N 1 0 181.279 1.839 20 30 ADEDRO C=CC[NH+](CC=C)[C@@H]1CCCOC1 379389100 538384377 /nfs/dbraw/zinc/38/43/77/538384377.db2.gz KWDQIPLUKFCFJV-LLVKDONJSA-N 1 0 181.279 1.839 20 30 ADEDRO C=CC[N@@H+](CCCCF)CCOC 379394413 538385900 /nfs/dbraw/zinc/38/59/00/538385900.db2.gz XFYUEBOTTGTVMY-UHFFFAOYSA-N 1 0 189.274 1.871 20 30 ADEDRO C=CC[N@@H+](C)Cc1cnn(C=C)c1 379393727 538387241 /nfs/dbraw/zinc/38/72/41/538387241.db2.gz VLJPBTHIHXNJQZ-UHFFFAOYSA-N 1 0 177.251 1.601 20 30 ADEDRO C=C(C)CN(C)Cc1ncc(C)o1 379393556 538387723 /nfs/dbraw/zinc/38/77/23/538387723.db2.gz VBLLOHOQAJXRAD-UHFFFAOYSA-N 1 0 180.251 1.991 20 30 ADEDRO C=CCN(Cc1ccon1)C1CC1 379392918 538388005 /nfs/dbraw/zinc/38/80/05/538388005.db2.gz SWLMEXBZBVRAQF-UHFFFAOYSA-N 1 0 178.235 1.825 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+]CC(C)(C)C 379398447 538388489 /nfs/dbraw/zinc/38/84/89/538388489.db2.gz FQXKBRALQYJQIH-SNVBAGLBSA-N 1 0 185.311 1.807 20 30 ADEDRO C=CC[C@H](CO)C[NH2+]CC(C)(C)C 379398444 538389237 /nfs/dbraw/zinc/38/92/37/538389237.db2.gz FQXKBRALQYJQIH-JTQLQIEISA-N 1 0 185.311 1.807 20 30 ADEDRO C=CCC[C@@H](C)[NH2+]CCN1CCC1 379395756 538390323 /nfs/dbraw/zinc/39/03/23/538390323.db2.gz BXMHZVCVMDEODR-LLVKDONJSA-N 1 0 182.311 1.636 20 30 ADEDRO C=CCC[C@H](C)[NH2+]CCN1CCC1 379395758 538390865 /nfs/dbraw/zinc/39/08/65/538390865.db2.gz BXMHZVCVMDEODR-NSHDSACASA-N 1 0 182.311 1.636 20 30 ADEDRO C=C[C@H](C)NC(=O)C[N@@H+](C)CCC 379399693 538392764 /nfs/dbraw/zinc/39/27/64/538392764.db2.gz HLRSBEDNCYGMKC-VIFPVBQESA-N 1 0 184.283 1.019 20 30 ADEDRO C=CC[N@@H+](C)[C@H](C)C(=O)NCCC 379400768 538392777 /nfs/dbraw/zinc/39/27/77/538392777.db2.gz 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307978616 572892296 /nfs/dbraw/zinc/89/22/96/572892296.db2.gz NFUPXXCHSKLIFJ-IUCAKERBSA-N 1 0 170.256 1.039 20 30 ADEDRO C#C[C@H](C)[NH2+][C@@H](C)C[C@H]1CCOC1 308171526 572892400 /nfs/dbraw/zinc/89/24/00/572892400.db2.gz ZTWZAOISIVKPAJ-GARJFASQSA-N 1 0 181.279 1.413 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H](C)C[C@H]1CCOC1 308171527 572893053 /nfs/dbraw/zinc/89/30/53/572893053.db2.gz ZTWZAOISIVKPAJ-HBNTYKKESA-N 1 0 181.279 1.413 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H](C)C[C@@H]1CCOC1 308171524 572893173 /nfs/dbraw/zinc/89/31/73/572893173.db2.gz ZTWZAOISIVKPAJ-AXFHLTTASA-N 1 0 181.279 1.413 20 30 ADEDRO C#C[C@@H](CCC)NC1=[NH+]CCCN1C 307049794 572893444 /nfs/dbraw/zinc/89/34/44/572893444.db2.gz KYDUFJZQPWHTPS-JTQLQIEISA-N 1 0 193.294 1.069 20 30 ADEDRO C#CC[N@@H+](CC)C[C@H]1CCSC1 307973599 572893635 /nfs/dbraw/zinc/89/36/35/572893635.db2.gz IXQMHBKMTFMRQE-SNVBAGLBSA-N 1 0 183.320 1.695 20 30 ADEDRO C#CC[N@H+](C)CC[C@@H]1CCCO1 307974166 572894195 /nfs/dbraw/zinc/89/41/95/572894195.db2.gz JKXMMAXMZWONNM-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@H+](C)CC[C@H]1CCCO1 307974167 572894502 /nfs/dbraw/zinc/89/45/02/572894502.db2.gz JKXMMAXMZWONNM-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@@H+](CC)C[C@@H]1CCSC1 307973598 572895174 /nfs/dbraw/zinc/89/51/74/572895174.db2.gz IXQMHBKMTFMRQE-JTQLQIEISA-N 1 0 183.320 1.695 20 30 ADEDRO C#C[C@@H](C)[N@@H+](C)CC1(SC)CC1 308175172 572896979 /nfs/dbraw/zinc/89/69/79/572896979.db2.gz YYQANJGAVFFSQV-SECBINFHSA-N 1 0 183.320 1.836 20 30 ADEDRO C#C[C@H](C)[N@@H+](C)CC1(SC)CC1 308175176 572897890 /nfs/dbraw/zinc/89/78/90/572897890.db2.gz YYQANJGAVFFSQV-VIFPVBQESA-N 1 0 183.320 1.836 20 30 ADEDRO C=C(Cl)C[N@@H+](C)CC1(O)CCC1 308175426 572898676 /nfs/dbraw/zinc/89/86/76/572898676.db2.gz ZCKBKKNBOCJGGT-UHFFFAOYSA-N 1 0 189.686 1.586 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@@H]1CC[C@@H]1C 308176932 572899554 /nfs/dbraw/zinc/89/95/54/572899554.db2.gz ZNZHYWYKBUYABS-IVZWLZJFSA-N 1 0 169.268 1.576 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@@H]1CC[C@H]1C 308176933 572899983 /nfs/dbraw/zinc/89/99/83/572899983.db2.gz ZNZHYWYKBUYABS-OPRDCNLKSA-N 1 0 169.268 1.576 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@H]1CC[C@@H]1C 308176930 572900311 /nfs/dbraw/zinc/90/03/11/572900311.db2.gz ZNZHYWYKBUYABS-AEJSXWLSSA-N 1 0 169.268 1.576 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@H]1CC[C@H]1C 308176931 572900315 /nfs/dbraw/zinc/90/03/15/572900315.db2.gz ZNZHYWYKBUYABS-BBBLOLIVSA-N 1 0 169.268 1.576 20 30 ADEDRO C#CCC[N@@H+](CC)CC(C)(C)O 86274698 572903051 /nfs/dbraw/zinc/90/30/51/572903051.db2.gz SCLKPCIBNALAOP-UHFFFAOYSA-N 1 0 169.268 1.103 20 30 ADEDRO C=C(Cl)C[N@@H+](CC)CC(C)(C)O 86274803 572903460 /nfs/dbraw/zinc/90/34/60/572903460.db2.gz KORKEXJXSKCYIG-UHFFFAOYSA-N 1 0 191.702 1.832 20 30 ADEDRO C=CCCC[N@H+]1C[C@H]2C[C@@]2(CO)C1 308185109 572908661 /nfs/dbraw/zinc/90/86/61/572908661.db2.gz IRVTXYQANZAFTI-MNOVXSKESA-N 1 0 181.279 1.267 20 30 ADEDRO C=CCCC[N@H+]1C[C@@H]2C[C@]2(CO)C1 308185323 572911931 /nfs/dbraw/zinc/91/19/31/572911931.db2.gz IRVTXYQANZAFTI-WDEREUQCSA-N 1 0 181.279 1.267 20 30 ADEDRO CCCCNC(=[NH2+])N[C@H](C)CC 308187819 572912943 /nfs/dbraw/zinc/91/29/43/572912943.db2.gz KUDORZIMKAFXFX-MRVPVSSYSA-N 1 0 171.288 1.489 20 30 ADEDRO C#C[C@H](C)[NH2+]C[C@H](OC)C1CC1 393479467 572920284 /nfs/dbraw/zinc/92/02/84/572920284.db2.gz NQMIKNZOBMXYIG-WPRPVWTQSA-N 1 0 167.252 1.023 20 30 ADEDRO C#C[C@@H](C)[NH2+]C[C@@H](OC)C1CC1 393479464 572919978 /nfs/dbraw/zinc/91/99/78/572919978.db2.gz NQMIKNZOBMXYIG-PSASIEDQSA-N 1 0 167.252 1.023 20 30 ADEDRO C#C[C@H](C)[NH2+]C[C@@H](OC)C1CC1 393479466 572920018 /nfs/dbraw/zinc/92/00/18/572920018.db2.gz NQMIKNZOBMXYIG-WCBMZHEXSA-N 1 0 167.252 1.023 20 30 ADEDRO C=CCNC(=[NH2+])NCC=C(C)C 308193321 572925021 /nfs/dbraw/zinc/92/50/21/572925021.db2.gz QATBKAJHSOEHNF-UHFFFAOYSA-N 1 0 167.256 1.043 20 30 ADEDRO C=CCCC[NH2+]Cc1cnccn1 308193180 572924641 /nfs/dbraw/zinc/92/46/41/572924641.db2.gz PBKBAQUSAAPEIQ-UHFFFAOYSA-N 1 0 177.251 1.532 20 30 ADEDRO CCC[N@H+](CC)CCO[C@@H](C)C#N 308207295 572937312 /nfs/dbraw/zinc/93/73/12/572937312.db2.gz ZVOKAHRUDAIFMV-JTQLQIEISA-N 1 0 184.283 1.647 20 30 ADEDRO CCC(N)=[NH+]OCCOC(C)(C)C 308195713 572938085 /nfs/dbraw/zinc/93/80/85/572938085.db2.gz QUNMTHPLLZDLCH-UHFFFAOYSA-N 1 0 188.271 1.500 20 30 ADEDRO C#CC[N@@H+](CC)C[C@H](C)CC 86438435 572938820 /nfs/dbraw/zinc/93/88/20/572938820.db2.gz OWMMWHAANRVMBP-SNVBAGLBSA-N 1 0 153.269 1.988 20 30 ADEDRO C=CCCCNC(=[NH2+])NCC(C)C 308197488 572940142 /nfs/dbraw/zinc/94/01/42/572940142.db2.gz SCESALQJXAFSCA-UHFFFAOYSA-N 1 0 183.299 1.723 20 30 ADEDRO C#CC(C)(C)[N@@H+](C)CCCOCC 308197068 572939576 /nfs/dbraw/zinc/93/95/76/572939576.db2.gz TZTUQSWYFWSBSO-UHFFFAOYSA-N 1 0 183.295 1.757 20 30 ADEDRO N#CCCNCc1ccc(Cl)nc1 308197604 572939599 /nfs/dbraw/zinc/93/95/99/572939599.db2.gz UQMMNQHTMZSHBN-UHFFFAOYSA-N 1 0 195.653 1.738 20 30 ADEDRO C#CCC[NH2+][C@@H](CO)C1CCCC1 308197089 572939826 /nfs/dbraw/zinc/93/98/26/572939826.db2.gz UAOOYYPGFSMJBD-NSHDSACASA-N 1 0 181.279 1.150 20 30 ADEDRO C#C[C@H](C)[N@H+](C)CC[C@@H]1CCCO1 308142589 572941150 /nfs/dbraw/zinc/94/11/50/572941150.db2.gz JQLGINZTKSMTLU-QWRGUYRKSA-N 1 0 181.279 1.509 20 30 ADEDRO C=C/C=C\CCN(CC)CC#N 713644520 572944133 /nfs/dbraw/zinc/94/41/33/572944133.db2.gz KWRZKVLMMSMZGS-WAYWQWQTSA-N 1 0 164.252 1.964 20 30 ADEDRO C=C/C=C/CCN(CC)CC#N 713644515 572944564 /nfs/dbraw/zinc/94/45/64/572944564.db2.gz KWRZKVLMMSMZGS-AATRIKPKSA-N 1 0 164.252 1.964 20 30 ADEDRO C#CC[N@@H+](CCC(=O)CC)C1CC1 308187617 572947248 /nfs/dbraw/zinc/94/72/48/572947248.db2.gz LARJFKSNJIMARO-UHFFFAOYSA-N 1 0 179.263 1.453 20 30 ADEDRO C=CCC1(O)CC[NH+](CCC)CC1 86712594 572973549 /nfs/dbraw/zinc/97/35/49/572973549.db2.gz KRPAQMININQUDS-UHFFFAOYSA-N 1 0 183.295 1.799 20 30 ADEDRO C=C(Cl)C[N@H+]1CC[C@H](C)[C@H]1CO 299909794 572980717 /nfs/dbraw/zinc/98/07/17/572980717.db2.gz KVTYVXABNNJQNM-IONNQARKSA-N 1 0 189.686 1.442 20 30 ADEDRO C=C(Cl)C[N@H+]1CC[C@@H](C)[C@H]1CO 299909795 572981256 /nfs/dbraw/zinc/98/12/56/572981256.db2.gz KVTYVXABNNJQNM-VXNVDRBHSA-N 1 0 189.686 1.442 20 30 ADEDRO CN(CC#N)CCCCCCCO 308217909 572996000 /nfs/dbraw/zinc/99/60/00/572996000.db2.gz AZSXTDURZXYTMN-UHFFFAOYSA-N 1 0 184.283 1.385 20 30 ADEDRO C#C[C@H](C)[N@H+](C)C[C@H](O)C(C)(C)C 308217820 572996482 /nfs/dbraw/zinc/99/64/82/572996482.db2.gz AVPSEJLEBMLRMA-UWVGGRQHSA-N 1 0 183.295 1.347 20 30 ADEDRO C=C(C[NH+](C)C)C(=O)NC(C)(C)C 308219265 572997370 /nfs/dbraw/zinc/99/73/70/572997370.db2.gz BPVFHJBTXHMKKE-UHFFFAOYSA-N 1 0 184.283 1.019 20 30 ADEDRO C=C[C@H](COC)[NH2+]Cc1cncs1 308218935 572997874 /nfs/dbraw/zinc/99/78/74/572997874.db2.gz BMPPBAILNKILSE-MRVPVSSYSA-N 1 0 198.291 1.434 20 30 ADEDRO C#C[C@H](C)[NH2+][C@@H](CCCC)COC 308218401 572999194 /nfs/dbraw/zinc/99/91/94/572999194.db2.gz KDEPAOOBOKRZLO-QWRGUYRKSA-N 1 0 183.295 1.803 20 30 ADEDRO C#CCC[NH2+][C@]1(C)CCO[C@H]1C 235439056 572999749 /nfs/dbraw/zinc/99/97/49/572999749.db2.gz XVWVQHFPJAOJHE-VHSXEESVSA-N 1 0 167.252 1.167 20 30 ADEDRO C#CC[N@H+](C)CCOC1CCC1 308175096 573000482 /nfs/dbraw/zinc/00/04/82/573000482.db2.gz YWHUTWSXLBZQJL-UHFFFAOYSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CCCC[N@@H+]1C[C@@H](O)[C@H](CC)C1 308220771 573003838 /nfs/dbraw/zinc/00/38/38/573003838.db2.gz KZVXOCGEXDDVQQ-GHMZBOCLSA-N 1 0 181.279 1.103 20 30 ADEDRO C#CCCC[N@@H+]1C[C@H](O)[C@H](CC)C1 308220773 573005038 /nfs/dbraw/zinc/00/50/38/573005038.db2.gz KZVXOCGEXDDVQQ-MNOVXSKESA-N 1 0 181.279 1.103 20 30 ADEDRO C#CCCC[N@@H+]1C[C@@H](O)[C@@H](CC)C1 308220777 573005598 /nfs/dbraw/zinc/00/55/98/573005598.db2.gz KZVXOCGEXDDVQQ-WDEREUQCSA-N 1 0 181.279 1.103 20 30 ADEDRO C#CCCC[N@H+]1C[C@H](CC)[C@@H](O)C1 308220775 573006142 /nfs/dbraw/zinc/00/61/42/573006142.db2.gz KZVXOCGEXDDVQQ-QWRGUYRKSA-N 1 0 181.279 1.103 20 30 ADEDRO C#CCC[NH2+][C@]1(CCC)CCOC1 308223392 573012727 /nfs/dbraw/zinc/01/27/27/573012727.db2.gz MDXUNTRWPSEHCT-LLVKDONJSA-N 1 0 181.279 1.559 20 30 ADEDRO C#C[C@H](C)[NH2+]C1CC(OC(C)C)C1 308224935 573016349 /nfs/dbraw/zinc/01/63/49/573016349.db2.gz DNQKNEAJIOTEKC-WHXUTIOJSA-N 1 0 181.279 1.554 20 30 ADEDRO C#C[C@H]([NH2+]CCCC)[C@H]1CCCO1 308485408 573016736 /nfs/dbraw/zinc/01/67/36/573016736.db2.gz OYUQHYPJWMHYOW-WDEREUQCSA-N 1 0 181.279 1.557 20 30 ADEDRO C=C[C@@H](COC)[NH2+][C@H](CC)C1CC1 308226763 573018404 /nfs/dbraw/zinc/01/84/04/573018404.db2.gz NFUWCYMXVUEJAY-WDEREUQCSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@@H](COC)[NH2+][C@@H](CC)C1CC1 308226761 573020627 /nfs/dbraw/zinc/02/06/27/573020627.db2.gz NFUWCYMXVUEJAY-QWRGUYRKSA-N 1 0 183.295 1.966 20 30 ADEDRO C=CC[N@@H+](C)C(C)(C)CC(=O)OC 308485275 573022360 /nfs/dbraw/zinc/02/23/60/573022360.db2.gz OURZJGUSWKYOBH-UHFFFAOYSA-N 1 0 185.267 1.446 20 30 ADEDRO C=CC[N@H+](C)CC[C@@H]1CCOC1=O 308478753 573026500 /nfs/dbraw/zinc/02/65/00/573026500.db2.gz MQFQESYWWIFWMH-SECBINFHSA-N 1 0 183.251 1.057 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@H]1CC[C@@H]1C 308228795 573027907 /nfs/dbraw/zinc/02/79/07/573027907.db2.gz FWRKEWVEEKKHFQ-DCAQKATOSA-N 1 0 183.295 1.559 20 30 ADEDRO C=CC[C@H](CO)C[NH2+][C@H]1CC[C@H]1C 308228812 573028008 /nfs/dbraw/zinc/02/80/08/573028008.db2.gz FWRKEWVEEKKHFQ-VWYCJHECSA-N 1 0 183.295 1.559 20 30 ADEDRO C[C@H](C#N)C[NH2+]C1CC(C(F)F)C1 308230533 573029267 /nfs/dbraw/zinc/02/92/67/573029267.db2.gz GLIVJWGHELUONU-JECWYVHBSA-N 1 0 188.221 1.779 20 30 ADEDRO C[C@@H](C#N)C[NH2+]C1CC(C(F)F)C1 308230537 573029308 /nfs/dbraw/zinc/02/93/08/573029308.db2.gz GLIVJWGHELUONU-KKMMWDRVSA-N 1 0 188.221 1.779 20 30 ADEDRO CC(C)C1CCC(N=NC(N)=[NH2+])CC1 82432730 573036533 /nfs/dbraw/zinc/03/65/33/573036533.db2.gz UUUDUXHOYCGHQR-UHFFFAOYSA-N 1 0 196.298 1.672 20 30 ADEDRO C#CCCC[N@H+]1CC[C@H](F)C1 689901109 573037807 /nfs/dbraw/zinc/03/78/07/573037807.db2.gz YZEUDTBUXDDNIQ-VIFPVBQESA-N 1 0 155.216 1.444 20 30 ADEDRO C#CCCC[N@H+]1CC[C@@H](F)C1 689901105 573038529 /nfs/dbraw/zinc/03/85/29/573038529.db2.gz YZEUDTBUXDDNIQ-SECBINFHSA-N 1 0 155.216 1.444 20 30 ADEDRO C#CCc1ccc(C[NH3+])cc1 104587074 573039680 /nfs/dbraw/zinc/03/96/80/573039680.db2.gz FLJNIIWUGKUPOH-UHFFFAOYSA-N 1 0 145.205 1.321 20 30 ADEDRO C#CCC[N@@H+](CCO)CCCCC 308238040 573039854 /nfs/dbraw/zinc/03/98/54/573039854.db2.gz ROSYCQGQDVODNY-UHFFFAOYSA-N 1 0 183.295 1.494 20 30 ADEDRO C=CC[C@@H](CC)[NH2+]Cc1cnc[nH]1 308248183 573046364 /nfs/dbraw/zinc/04/63/64/573046364.db2.gz YYAWTMUEFFBUCH-SECBINFHSA-N 1 0 179.267 1.854 20 30 ADEDRO C=C(C)C[N@H+](CC)CC(OC)OC 308243987 573065084 /nfs/dbraw/zinc/06/50/84/573065084.db2.gz UCTWWMWHLGMNDS-UHFFFAOYSA-N 1 0 187.283 1.503 20 30 ADEDRO C=CCC[NH2+][C@H](C)C[C@H]1CCC(=O)N1 308489784 573071616 /nfs/dbraw/zinc/07/16/16/573071616.db2.gz PUSPANCNOKGOEX-NXEZZACHSA-N 1 0 196.294 1.209 20 30 ADEDRO C[C@@H](S)[C@H]1CCCC[NH2+]1 104612697 573071801 /nfs/dbraw/zinc/07/18/01/573071801.db2.gz XHHJGSMAISFKPL-RNFRBKRXSA-N 1 0 145.271 1.447 20 30 ADEDRO C[C@H](S)[C@@H]1CCCC[NH2+]1 104612682 573072712 /nfs/dbraw/zinc/07/27/12/573072712.db2.gz XHHJGSMAISFKPL-BQBZGAKWSA-N 1 0 145.271 1.447 20 30 ADEDRO C#CCCC[NH2+][C@@H](C)c1ncc[nH]1 308253536 573072787 /nfs/dbraw/zinc/07/27/87/573072787.db2.gz JBXSKGPXBARHJM-VIFPVBQESA-N 1 0 177.251 1.474 20 30 ADEDRO C[C@@H](S)[C@@H]1CCCC[NH2+]1 104612688 573073394 /nfs/dbraw/zinc/07/33/94/573073394.db2.gz XHHJGSMAISFKPL-RQJHMYQMSA-N 1 0 145.271 1.447 20 30 ADEDRO C[C@H](S)[C@H]1CCCC[NH2+]1 104612691 573074167 /nfs/dbraw/zinc/07/41/67/573074167.db2.gz XHHJGSMAISFKPL-NKWVEPMBSA-N 1 0 145.271 1.447 20 30 ADEDRO C=CCC[NH2+][C@H](C)C[C@@H]1CCC(=O)N1 308489787 573074395 /nfs/dbraw/zinc/07/43/95/573074395.db2.gz PUSPANCNOKGOEX-ZJUUUORDSA-N 1 0 196.294 1.209 20 30 ADEDRO C=CCC[NH2+][C@@H](C)C[C@@H]1CCC(=O)N1 308489785 573074673 /nfs/dbraw/zinc/07/46/73/573074673.db2.gz PUSPANCNOKGOEX-UWVGGRQHSA-N 1 0 196.294 1.209 20 30 ADEDRO C#CCCC[NH2+][C@H](C)c1ncc[nH]1 308253535 573075112 /nfs/dbraw/zinc/07/51/12/573075112.db2.gz JBXSKGPXBARHJM-SECBINFHSA-N 1 0 177.251 1.474 20 30 ADEDRO CC#CC[NH2+][C@](C)(CC)CC(=O)OC 308491756 573079066 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1.548 20 30 ADEDRO C#CC[C@H]([NH2+]CCO)c1ccccc1 308517152 573196497 /nfs/dbraw/zinc/19/64/97/573196497.db2.gz OHXDBULFWLLDBX-LBPRGKRZSA-N 1 0 189.258 1.333 20 30 ADEDRO CCON=C1C[N@@H+](C(C)C)C[C@H]1C 308305359 573197898 /nfs/dbraw/zinc/19/78/98/573197898.db2.gz NMROYGURUJVJST-SECBINFHSA-N 1 0 184.283 1.739 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@H](COC)C1CC1 308517018 573197986 /nfs/dbraw/zinc/19/79/86/573197986.db2.gz NBQWPWHUYUDJKT-GHMZBOCLSA-N 1 0 199.294 1.202 20 30 ADEDRO C#CC[C@@H]([NH2+]CCO)c1ccccc1 308517151 573198083 /nfs/dbraw/zinc/19/80/83/573198083.db2.gz OHXDBULFWLLDBX-GFCCVEGCSA-N 1 0 189.258 1.333 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H](COC)CC(C)C 308286701 573204214 /nfs/dbraw/zinc/20/42/14/573204214.db2.gz CDSDOIKEWLDOON-QWRGUYRKSA-N 1 0 183.295 1.659 20 30 ADEDRO C=C(C)C[NH2+][C@H](C(N)=O)[C@@H](C)CC 308310052 573206126 /nfs/dbraw/zinc/20/61/26/573206126.db2.gz QTFMDPKXOSCBDM-IUCAKERBSA-N 1 0 184.283 1.052 20 30 ADEDRO C=C1CC[NH+](CC(OC)OC)CC1 308310483 573206282 /nfs/dbraw/zinc/20/62/82/573206282.db2.gz RCRAKLUOQBAGPJ-UHFFFAOYSA-N 1 0 185.267 1.257 20 30 ADEDRO C#CCOCC[N@@H+](C)CC=C(C)C 308308230 573206309 /nfs/dbraw/zinc/20/63/09/573206309.db2.gz PFYFWIDBKGVKKB-UHFFFAOYSA-N 1 0 181.279 1.534 20 30 ADEDRO C=C(CC)C[N@@H+]1C[C@@H]2C[C@]2(CO)C1 308310661 573207535 /nfs/dbraw/zinc/20/75/35/573207535.db2.gz RBWAUKNERLSYFY-WDEREUQCSA-N 1 0 181.279 1.267 20 30 ADEDRO C#C[C@H](C)[NH2+][C@@H](C)C1CCOCC1 235538231 573210027 /nfs/dbraw/zinc/21/00/27/573210027.db2.gz RWFOJDULBOVLIB-UWVGGRQHSA-N 1 0 181.279 1.413 20 30 ADEDRO C#CC[N@@H+](CC1(SC)CC1)C1CC1 308317024 573214723 /nfs/dbraw/zinc/21/47/23/573214723.db2.gz XRANZCWKXBMWIA-UHFFFAOYSA-N 1 0 195.331 1.980 20 30 ADEDRO CO[C@@H](C)C(N)=NOCC1CCC1 308316965 573215737 /nfs/dbraw/zinc/21/57/37/573215737.db2.gz XPRJIDPCZIXQJE-ZETCQYMHSA-N 1 0 186.255 1.110 20 30 ADEDRO C#C[C@@H]([NH2+]Cc1cc(C)n[nH]1)C(C)C 308519329 573219670 /nfs/dbraw/zinc/21/96/70/573219670.db2.gz ODLIHVNIOKYVEX-LLVKDONJSA-N 1 0 191.278 1.466 20 30 ADEDRO C#CC[NH2+][C@H](CCOC)c1ccco1 308518866 573220169 /nfs/dbraw/zinc/22/01/69/573220169.db2.gz NYKLXWBUTCJQOK-SNVBAGLBSA-N 1 0 193.246 1.580 20 30 ADEDRO C#CC[NH2+][C@@H](CCOC)c1ccco1 308518864 573221700 /nfs/dbraw/zinc/22/17/00/573221700.db2.gz NYKLXWBUTCJQOK-JTQLQIEISA-N 1 0 193.246 1.580 20 30 ADEDRO C=CCCCNC(=O)[C@H]([NH3+])CC(C)C 308518646 573223732 /nfs/dbraw/zinc/22/37/32/573223732.db2.gz GOISXORWQNRDPZ-SNVBAGLBSA-N 1 0 198.310 1.442 20 30 ADEDRO S[C@H]1CC[N@@H+]2CCCC[C@@H]12 123880553 573228505 /nfs/dbraw/zinc/22/85/05/573228505.db2.gz XMUISHFWOWMMTM-YUMQZZPRSA-N 1 0 157.282 1.543 20 30 ADEDRO CC[C@H](C)[C@H](C)[NH2+]CCO[C@@H](C)C#N 308525759 573230591 /nfs/dbraw/zinc/23/05/91/573230591.db2.gz AYTNIDLVOJPVPX-DCAQKATOSA-N 1 0 198.310 1.939 20 30 ADEDRO C#CCC[NH+]1C[C@H](C)S[C@@H](C)C1 69909090 573230636 /nfs/dbraw/zinc/23/06/36/573230636.db2.gz OZYHNTYTVGLUHX-UWVGGRQHSA-N 1 0 183.320 1.836 20 30 ADEDRO C#CC[N@H+]1CCC[C@H](COCC)C1 308313600 573231971 /nfs/dbraw/zinc/23/19/71/573231971.db2.gz UPKBIVSWRUETPV-NSHDSACASA-N 1 0 181.279 1.368 20 30 ADEDRO CC[C@H](C)[C@@H](C)[NH2+]CCO[C@@H](C)C#N 308525761 573232111 /nfs/dbraw/zinc/23/21/11/573232111.db2.gz AYTNIDLVOJPVPX-GARJFASQSA-N 1 0 198.310 1.939 20 30 ADEDRO CC[C@H](C)[C@H](C)[NH2+]CCO[C@H](C)C#N 308525758 573232440 /nfs/dbraw/zinc/23/24/40/573232440.db2.gz AYTNIDLVOJPVPX-AXFHLTTASA-N 1 0 198.310 1.939 20 30 ADEDRO CC[C@H](C)[C@@H](C)[NH2+]CCO[C@H](C)C#N 308525762 573232888 /nfs/dbraw/zinc/23/28/88/573232888.db2.gz AYTNIDLVOJPVPX-HBNTYKKESA-N 1 0 198.310 1.939 20 30 ADEDRO C#CCC[NH+]1C[C@@H](C)S[C@H](C)C1 69909091 573232976 /nfs/dbraw/zinc/23/29/76/573232976.db2.gz OZYHNTYTVGLUHX-NXEZZACHSA-N 1 0 183.320 1.836 20 30 ADEDRO C#CC[N@H+]1CCC[C@@H](COCC)C1 308313599 573233002 /nfs/dbraw/zinc/23/30/02/573233002.db2.gz UPKBIVSWRUETPV-LLVKDONJSA-N 1 0 181.279 1.368 20 30 ADEDRO CCON=C1CCC[C@@H]([NH+](C)C)C1 308313556 573233395 /nfs/dbraw/zinc/23/33/95/573233395.db2.gz UMVSBZLYDPZNPJ-SNVBAGLBSA-N 1 0 184.283 1.883 20 30 ADEDRO C#CCC[N@H+]1C[C@H](C)S[C@H](C)C1 69909089 573233542 /nfs/dbraw/zinc/23/35/42/573233542.db2.gz OZYHNTYTVGLUHX-AOOOYVTPSA-N 1 0 183.320 1.836 20 30 ADEDRO CCON=C1CCC[C@H]([NH+](C)C)C1 308313555 573233651 /nfs/dbraw/zinc/23/36/51/573233651.db2.gz UMVSBZLYDPZNPJ-JTQLQIEISA-N 1 0 184.283 1.883 20 30 ADEDRO C=CCCN(C)C(=O)C[NH2+]C(C)(C)C 308525767 573233657 /nfs/dbraw/zinc/23/36/57/573233657.db2.gz ITRGICZQOLDQET-UHFFFAOYSA-N 1 0 198.310 1.409 20 30 ADEDRO C=C[C@H](COC)[NH2+][C@@H]1CC[C@H](C#N)C1 308523386 573249086 /nfs/dbraw/zinc/24/90/86/573249086.db2.gz PYMPNVPHZLXOLM-HBNTYKKESA-N 1 0 194.278 1.469 20 30 ADEDRO COC[C@@H]([NH2+]CC(C)(C)C#N)C(C)C 129185577 573252259 /nfs/dbraw/zinc/25/22/59/573252259.db2.gz FVZVMFHIKGALGP-SNVBAGLBSA-N 1 0 198.310 1.797 20 30 ADEDRO C=C(C)CC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 308329001 573253709 /nfs/dbraw/zinc/25/37/09/573253709.db2.gz JCNABUQNMXCACG-WDEREUQCSA-N 1 0 181.279 1.267 20 30 ADEDRO 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/nfs/dbraw/zinc/26/91/67/573269167.db2.gz BIGZKNYUDMHSRD-ZUEIMRROSA-N 1 0 191.221 1.167 20 30 ADEDRO C=CCNC(=O)C[C@@H]([NH3+])C(C)(C)C 129445880 573286929 /nfs/dbraw/zinc/28/69/29/573286929.db2.gz UBSKKSVZAZWWNZ-MRVPVSSYSA-N 1 0 184.283 1.052 20 30 ADEDRO C=CCCCC(=O)NC[C@H](C)C[NH3+] 308857069 573302114 /nfs/dbraw/zinc/30/21/14/573302114.db2.gz UDUMTYWXAHYHGE-SECBINFHSA-N 1 0 184.283 1.054 20 30 ADEDRO C=CCCCC(=O)NC[C@@H](C)C[NH3+] 308857070 573301062 /nfs/dbraw/zinc/30/10/62/573301062.db2.gz UDUMTYWXAHYHGE-VIFPVBQESA-N 1 0 184.283 1.054 20 30 ADEDRO CC(C)[C@H](C)[N@H+](C)CCO[C@@H](C)C#N 308544420 573304987 /nfs/dbraw/zinc/30/49/87/573304987.db2.gz NPGOTLXEJZUKJQ-QWRGUYRKSA-N 1 0 198.310 1.891 20 30 ADEDRO CC(C)[C@@H](C)[N@H+](C)CCO[C@@H](C)C#N 308544422 573305692 /nfs/dbraw/zinc/30/56/92/573305692.db2.gz NPGOTLXEJZUKJQ-WDEREUQCSA-N 1 0 198.310 1.891 20 30 ADEDRO CC(C)[C@@H](C)[N@H+](C)CCO[C@H](C)C#N 308544416 573307120 /nfs/dbraw/zinc/30/71/20/573307120.db2.gz NPGOTLXEJZUKJQ-GHMZBOCLSA-N 1 0 198.310 1.891 20 30 ADEDRO C[C@@H]([NH2+]CCC#N)C1CCC1 124050131 573310779 /nfs/dbraw/zinc/31/07/79/573310779.db2.gz XVLGHTZFNVCVAK-MRVPVSSYSA-N 1 0 152.241 1.678 20 30 ADEDRO CC#CCC[NH+]1CCC(CCO)CC1 393584319 573310624 /nfs/dbraw/zinc/31/06/24/573310624.db2.gz OLZHOPRMVWTNKC-UHFFFAOYSA-N 1 0 195.306 1.494 20 30 ADEDRO C=CCC[C@@H](C)[NH2+][C@H](CO)C1CC1 308347473 573318671 /nfs/dbraw/zinc/31/86/71/573318671.db2.gz WIMFUWZAOMYVFB-MWLCHTKSSA-N 1 0 183.295 1.702 20 30 ADEDRO C=CCC[C@H](C)[NH2+][C@@H](CO)C1CC1 308347474 573319602 /nfs/dbraw/zinc/31/96/02/573319602.db2.gz WIMFUWZAOMYVFB-ONGXEEELSA-N 1 0 183.295 1.702 20 30 ADEDRO C=CCC[C@H](C)[NH2+][C@H](CO)C1CC1 308347471 573319907 /nfs/dbraw/zinc/31/99/07/573319907.db2.gz WIMFUWZAOMYVFB-GXSJLCMTSA-N 1 0 183.295 1.702 20 30 ADEDRO C=CCC[C@@H](C)[NH2+][C@@H](CO)C1CC1 308347472 573320346 /nfs/dbraw/zinc/32/03/46/573320346.db2.gz WIMFUWZAOMYVFB-KOLCDFICSA-N 1 0 183.295 1.702 20 30 ADEDRO CC(C)(O)CC[N@@H+]1CCC[C@H](C#N)C1 86236401 573321829 /nfs/dbraw/zinc/32/18/29/573321829.db2.gz IJQXIZLBAIAVCV-SNVBAGLBSA-N 1 0 196.294 1.383 20 30 ADEDRO C#CC[NH2+][C@@H]1C[C@H](OC)C1(CC)CC 132683664 573330765 /nfs/dbraw/zinc/33/07/65/573330765.db2.gz KXYQCIKBCVCGCS-MNOVXSKESA-N 1 0 195.306 1.803 20 30 ADEDRO C[C@@H]1C[N@H+](C)CC1=NOCC(F)F 308345960 573332824 /nfs/dbraw/zinc/33/28/24/573332824.db2.gz VKJNVBGDYXDACD-ZCFIWIBFSA-N 1 0 192.209 1.206 20 30 ADEDRO C#CC[NH2+][C@H]1C[C@H](OC)C1(CC)CC 132683846 573332408 /nfs/dbraw/zinc/33/24/08/573332408.db2.gz KXYQCIKBCVCGCS-QWRGUYRKSA-N 1 0 195.306 1.803 20 30 ADEDRO C[C@H](C[C@@H]1CCOC1)[NH2+]CCCC#N 308560756 573332688 /nfs/dbraw/zinc/33/26/88/573332688.db2.gz FBVNTUFRODNZNE-MNOVXSKESA-N 1 0 196.294 1.695 20 30 ADEDRO C[C@@H](C[C@H]1CCOC1)[NH2+]CCCC#N 308560758 573335626 /nfs/dbraw/zinc/33/56/26/573335626.db2.gz FBVNTUFRODNZNE-WDEREUQCSA-N 1 0 196.294 1.695 20 30 ADEDRO N#CCC[NH2+]C[C@@H]1CCC=CO1 50267775 573337303 /nfs/dbraw/zinc/33/73/03/573337303.db2.gz YEEVBIMBHGIUDW-VIFPVBQESA-N 1 0 166.224 1.182 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@@H](C)C[C@@H]1CCOC1 308554547 573338678 /nfs/dbraw/zinc/33/86/78/573338678.db2.gz YUTSOFZZAJCFNL-SDDRHHMPSA-N 1 0 195.306 1.803 20 30 ADEDRO C#C[C@H]([NH2+]Cc1cnc[nH]1)C(C)(C)C 308555564 573339462 /nfs/dbraw/zinc/33/94/62/573339462.db2.gz ZEHOMSXDDXMKIX-JTQLQIEISA-N 1 0 191.278 1.547 20 30 ADEDRO C#C[C@@H]([NH2+]Cc1cnc[nH]1)C(C)(C)C 308555565 573342791 /nfs/dbraw/zinc/34/27/91/573342791.db2.gz ZEHOMSXDDXMKIX-SNVBAGLBSA-N 1 0 191.278 1.547 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@H](C)C[C@H]1CCOC1 308554545 573341080 /nfs/dbraw/zinc/34/10/80/573341080.db2.gz YUTSOFZZAJCFNL-IJLUTSLNSA-N 1 0 195.306 1.803 20 30 ADEDRO C=CCN(C)C(=O)C[C@@H]([NH3+])C(C)(C)C 129578954 573343942 /nfs/dbraw/zinc/34/39/42/573343942.db2.gz CLENYCKJYPLAKS-SECBINFHSA-N 1 0 198.310 1.394 20 30 ADEDRO C[C@H](C#N)OCC[N@H+](C)CC(C)(C)C 308557557 573344227 /nfs/dbraw/zinc/34/42/27/573344227.db2.gz 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486795317 /nfs/dbraw/zinc/79/53/17/486795317.db2.gz UUONWZJBCSSNBF-UHFFFAOYSA-N 1 0 183.320 1.837 20 30 ADEDRO C=C(C)C[N@@H+](CC)Cc1cncn1C 674370468 486795786 /nfs/dbraw/zinc/79/57/86/486795786.db2.gz WHAMACYGJIMNRX-UHFFFAOYSA-N 1 0 193.294 1.818 20 30 ADEDRO C=CCN(CCC)[C@H]1CC[NH2+]C1 70902530 486797073 /nfs/dbraw/zinc/79/70/73/486797073.db2.gz IGMFDPKDBQDUHN-JTQLQIEISA-N 1 0 168.284 1.246 20 30 ADEDRO C=CCN(CCC)[C@@H]1CC[NH2+]C1 70902523 486797366 /nfs/dbraw/zinc/79/73/66/486797366.db2.gz IGMFDPKDBQDUHN-SNVBAGLBSA-N 1 0 168.284 1.246 20 30 ADEDRO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H]1C 674458220 486799540 /nfs/dbraw/zinc/79/95/40/486799540.db2.gz AXWGREHZRVSMRQ-ZJUUUORDSA-N 1 0 196.294 1.161 20 30 ADEDRO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H]1C 674458217 486799630 /nfs/dbraw/zinc/79/96/30/486799630.db2.gz AXWGREHZRVSMRQ-NXEZZACHSA-N 1 0 196.294 1.161 20 30 ADEDRO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1C 674458218 486799813 /nfs/dbraw/zinc/79/98/13/486799813.db2.gz AXWGREHZRVSMRQ-UWVGGRQHSA-N 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/nfs/dbraw/zinc/91/08/79/486910879.db2.gz NCMROBVVBCCXJG-VXGBXAGGSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCC[N@@H+]1C[C@H](C)N(CC)C[C@H]1C 677988738 486910976 /nfs/dbraw/zinc/91/09/76/486910976.db2.gz NCMROBVVBCCXJG-NWDGAFQWSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCC[N@@H+]1C[C@@H](C)N(CC)C[C@@H]1C 677988737 486911210 /nfs/dbraw/zinc/91/12/10/486911210.db2.gz NCMROBVVBCCXJG-NEPJUHHUSA-N 1 0 196.338 1.977 20 30 ADEDRO CCC#C[C@H](C)[N@@H+]1CCC[C@@H](CO)C1 677951609 486911550 /nfs/dbraw/zinc/91/15/50/486911550.db2.gz QJECAHQSGMMHNT-NWDGAFQWSA-N 1 0 195.306 1.493 20 30 ADEDRO C=CCC[N@@H+]1CCNC(=O)[C@@H]1CCC 677991575 486912201 /nfs/dbraw/zinc/91/22/01/486912201.db2.gz WKCNHQLNXAIUJS-JTQLQIEISA-N 1 0 196.294 1.163 20 30 ADEDRO C=CCC[N@@H+]1CCNC(=O)[C@H]1CCC 677991576 486912256 /nfs/dbraw/zinc/91/22/56/486912256.db2.gz WKCNHQLNXAIUJS-SNVBAGLBSA-N 1 0 196.294 1.163 20 30 ADEDRO COCC#CC[N@@H+]1CC[C@H](C)[C@H](C)C1 678046624 486914138 /nfs/dbraw/zinc/91/41/38/486914138.db2.gz UZUVUKDFJGNPJY-NWDGAFQWSA-N 1 0 195.306 1.614 20 30 ADEDRO COCC#CC[N@@H+]1CC[C@@H](C)[C@H](C)C1 678046626 486914206 /nfs/dbraw/zinc/91/42/06/486914206.db2.gz UZUVUKDFJGNPJY-VXGBXAGGSA-N 1 0 195.306 1.614 20 30 ADEDRO COCC#CC[N@@H+]1CC[C@H](C)[C@@H](C)C1 678046625 486914263 /nfs/dbraw/zinc/91/42/63/486914263.db2.gz UZUVUKDFJGNPJY-RYUDHWBXSA-N 1 0 195.306 1.614 20 30 ADEDRO COCC#CC[N@@H+]1CC[C@@H](C)[C@@H](C)C1 678046623 486914822 /nfs/dbraw/zinc/91/48/22/486914822.db2.gz UZUVUKDFJGNPJY-NEPJUHHUSA-N 1 0 195.306 1.614 20 30 ADEDRO C=CCC[N@@H+](C)CCNC(=O)C(C)C 678087654 486916058 /nfs/dbraw/zinc/91/60/58/486916058.db2.gz REVWCVUQEFENRH-UHFFFAOYSA-N 1 0 198.310 1.267 20 30 ADEDRO CC#CC[N@@H+](CC)Cc1ccncc1 678083483 486916326 /nfs/dbraw/zinc/91/63/26/486916326.db2.gz IWZOBBDNJZBORQ-UHFFFAOYSA-N 1 0 188.274 1.927 20 30 ADEDRO C=CC[N@@H+](C)CC1CCOCC1 678085919 486916561 /nfs/dbraw/zinc/91/65/61/486916561.db2.gz SPJQHXLGTZNQFT-UHFFFAOYSA-N 1 0 169.268 1.531 20 30 ADEDRO C=CC[NH+]1CCC(CCC(N)=O)CC1 678087622 486916817 /nfs/dbraw/zinc/91/68/17/486916817.db2.gz OUTZXRITTZEJPG-UHFFFAOYSA-N 1 0 196.294 1.150 20 30 ADEDRO CC#CC[N@H+](C)CCc1ccccn1 678082830 486916831 /nfs/dbraw/zinc/91/68/31/486916831.db2.gz XSBSETYXGQOHEO-UHFFFAOYSA-N 1 0 188.274 1.579 20 30 ADEDRO C=CCC[N@@H+](C)CC1CCOCC1 678085970 486916845 /nfs/dbraw/zinc/91/68/45/486916845.db2.gz VCFSZKWRGGSDJL-UHFFFAOYSA-N 1 0 183.295 1.921 20 30 ADEDRO C=C(C)C[N@@H+](C)CCNC(=O)C(C)C 678087569 486917023 /nfs/dbraw/zinc/91/70/23/486917023.db2.gz KMACWQCLNHDGOK-UHFFFAOYSA-N 1 0 198.310 1.267 20 30 ADEDRO C=C(C)[C@H](CO)[NH+]1C[C@H]2CCC[C@@H]2C1 678219380 486927400 /nfs/dbraw/zinc/92/74/00/486927400.db2.gz BQVAMYYDHIETQQ-UTUOFQBUSA-N 1 0 195.306 1.655 20 30 ADEDRO C=C(C)C[N@@H+](CC)Cc1ccnn1C 678122035 486919478 /nfs/dbraw/zinc/91/94/78/486919478.db2.gz RJVPHURGVCHVKF-UHFFFAOYSA-N 1 0 193.294 1.818 20 30 ADEDRO C=CCN1CCC([NH2+]CC2CC2)CC1 113199599 486924269 /nfs/dbraw/zinc/92/42/69/486924269.db2.gz ZQMURFBYGJGWJT-UHFFFAOYSA-N 1 0 194.322 1.636 20 30 ADEDRO C=CCCC[N@H+]1C[C@@H](C)N(C)C[C@H]1C 678172733 486924622 /nfs/dbraw/zinc/92/46/22/486924622.db2.gz JHMBVBNAVXIXLU-VXGBXAGGSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCCC[N@H+]1C[C@H](C)N(C)C[C@@H]1C 678172732 486924725 /nfs/dbraw/zinc/92/47/25/486924725.db2.gz JHMBVBNAVXIXLU-RYUDHWBXSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCCC[N@H+]1C[C@H](C)N(C)C[C@H]1C 678172731 486924747 /nfs/dbraw/zinc/92/47/47/486924747.db2.gz JHMBVBNAVXIXLU-NWDGAFQWSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCCC[N@H+]1C[C@@H](C)N(C)C[C@@H]1C 678172730 486924960 /nfs/dbraw/zinc/92/49/60/486924960.db2.gz JHMBVBNAVXIXLU-NEPJUHHUSA-N 1 0 196.338 1.977 20 30 ADEDRO C=C(C)[C@H](CO)[N@H+]1C[C@H]2CCC[C@H]2C1 678219379 486926876 /nfs/dbraw/zinc/92/68/76/486926876.db2.gz BQVAMYYDHIETQQ-TUAOUCFPSA-N 1 0 195.306 1.655 20 30 ADEDRO C=C(C)[C@@H](CO)[N@H+]1C[C@H]2CCC[C@H]2C1 678219377 486926886 /nfs/dbraw/zinc/92/68/86/486926886.db2.gz BQVAMYYDHIETQQ-GRYCIOLGSA-N 1 0 195.306 1.655 20 30 ADEDRO C=C(C)[C@H](CO)[NH+]1C[C@@H]2CCC[C@H]2C1 678219378 486927376 /nfs/dbraw/zinc/92/73/76/486927376.db2.gz BQVAMYYDHIETQQ-SRVKXCTJSA-N 1 0 195.306 1.655 20 30 ADEDRO C=CC1CC[NH+](Cc2cn[nH]c2)CC1 678260012 486928229 /nfs/dbraw/zinc/92/82/29/486928229.db2.gz PLKXPMXXTKEERD-UHFFFAOYSA-N 1 0 191.278 1.808 20 30 ADEDRO C=CC[C@H](C)[NH2+]Cc1ncnn1CC 122150824 486930338 /nfs/dbraw/zinc/93/03/38/486930338.db2.gz YKBWCAVCRNILCE-VIFPVBQESA-N 1 0 194.282 1.352 20 30 ADEDRO C=CC[C@@H](C)[NH2+]Cc1ncnn1CC 122150995 486930748 /nfs/dbraw/zinc/93/07/48/486930748.db2.gz YKBWCAVCRNILCE-SECBINFHSA-N 1 0 194.282 1.352 20 30 ADEDRO C=CCCC[N@@H+](C)Cc1ccn(C)n1 678275252 486930758 /nfs/dbraw/zinc/93/07/58/486930758.db2.gz PGCBVPGRHWDSEU-UHFFFAOYSA-N 1 0 193.294 1.818 20 30 ADEDRO C=CC[C@H](C)[NH2+]CC1(C)COC1 122150051 486930795 /nfs/dbraw/zinc/93/07/95/486930795.db2.gz LKJKDDBCJRPCMC-VIFPVBQESA-N 1 0 169.268 1.577 20 30 ADEDRO C=CC[C@@H](C)[NH2+]CC1(C)COC1 122150228 486931122 /nfs/dbraw/zinc/93/11/22/486931122.db2.gz LKJKDDBCJRPCMC-SECBINFHSA-N 1 0 169.268 1.577 20 30 ADEDRO C=CCCC(=O)N1C[C@@H](C[NH3+])C[C@H]1C 122382425 486932334 /nfs/dbraw/zinc/93/23/34/486932334.db2.gz GIXKCTZUVIPUMG-NXEZZACHSA-N 1 0 196.294 1.148 20 30 ADEDRO C=CCCC(=O)N1C[C@H](C[NH3+])C[C@H]1C 122382808 486932371 /nfs/dbraw/zinc/93/23/71/486932371.db2.gz GIXKCTZUVIPUMG-ZJUUUORDSA-N 1 0 196.294 1.148 20 30 ADEDRO C=CCCC(=O)N1C[C@@H](C[NH3+])C[C@@H]1C 122382616 486932748 /nfs/dbraw/zinc/93/27/48/486932748.db2.gz GIXKCTZUVIPUMG-VHSXEESVSA-N 1 0 196.294 1.148 20 30 ADEDRO C=CCCC(=O)N1C[C@H](C[NH3+])C[C@@H]1C 122382989 486932907 /nfs/dbraw/zinc/93/29/07/486932907.db2.gz GIXKCTZUVIPUMG-UWVGGRQHSA-N 1 0 196.294 1.148 20 30 ADEDRO C=CC[C@H](C)NC(=O)C[C@@H]1CC[NH2+]C1 122432508 486932941 /nfs/dbraw/zinc/93/29/41/486932941.db2.gz SGCKAABOBMGDMW-UWVGGRQHSA-N 1 0 196.294 1.067 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@H]([NH3+])C(C)C 122480883 486933141 /nfs/dbraw/zinc/93/31/41/486933141.db2.gz QOJQHGUXYACMCS-DTWKUNHWSA-N 1 0 184.283 1.051 20 30 ADEDRO C=CC[C@H](C)NC(=O)C[NH2+]C(C)C 122440960 486933221 /nfs/dbraw/zinc/93/32/21/486933221.db2.gz JETHRLHCLSSAHR-VIFPVBQESA-N 1 0 184.283 1.065 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@@H]1CC[NH2+][C@H]1C 122448104 486933331 /nfs/dbraw/zinc/93/33/31/486933331.db2.gz LUFTVPTWFWQQOQ-LPEHRKFASA-N 1 0 196.294 1.065 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@@H](C)[C@@H](C)[NH3+] 122435540 486933421 /nfs/dbraw/zinc/93/34/21/486933421.db2.gz BXQLFULTVPSEAJ-XHNCKOQMSA-N 1 0 184.283 1.051 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@H]1CC[NH2+][C@@H]1C 122448305 486933469 /nfs/dbraw/zinc/93/34/69/486933469.db2.gz LUFTVPTWFWQQOQ-AEJSXWLSSA-N 1 0 196.294 1.065 20 30 ADEDRO C=CC[C@@H](C)NC(=O)CC[NH2+]C1CC1 122441665 486933628 /nfs/dbraw/zinc/93/36/28/486933628.db2.gz LLXGKHWNCMGVFD-SECBINFHSA-N 1 0 196.294 1.209 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@H](C)[C@@H](C)[NH3+] 122435989 486933728 /nfs/dbraw/zinc/93/37/28/486933728.db2.gz BXQLFULTVPSEAJ-DJLDLDEBSA-N 1 0 184.283 1.051 20 30 ADEDRO C=CC[C@@H](C)NC(=O)C[NH2+]C(C)C 122441218 486933792 /nfs/dbraw/zinc/93/37/92/486933792.db2.gz JETHRLHCLSSAHR-SECBINFHSA-N 1 0 184.283 1.065 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@H]1CC[NH2+][C@H]1C 122448481 486933858 /nfs/dbraw/zinc/93/38/58/486933858.db2.gz LUFTVPTWFWQQOQ-GUBZILKMSA-N 1 0 196.294 1.065 20 30 ADEDRO C=CC[C@@H](C)NC(=O)C[C@@H]1CC[NH2+]C1 122432746 486933899 /nfs/dbraw/zinc/93/38/99/486933899.db2.gz SGCKAABOBMGDMW-ZJUUUORDSA-N 1 0 196.294 1.067 20 30 ADEDRO C=CC[C@@H](C)NC(=O)[C@H]([NH3+])C(C)C 122481085 486933905 /nfs/dbraw/zinc/93/39/05/486933905.db2.gz QOJQHGUXYACMCS-RKDXNWHRSA-N 1 0 184.283 1.051 20 30 ADEDRO C=CC[C@H](C)NC(=O)CC[NH2+]C1CC1 122441470 486933639 /nfs/dbraw/zinc/93/36/39/486933639.db2.gz LLXGKHWNCMGVFD-VIFPVBQESA-N 1 0 196.294 1.209 20 30 ADEDRO C=CC[C@H](C)NC(=O)[C@@H]1CC[NH2+][C@@H]1C 122447888 486933968 /nfs/dbraw/zinc/93/39/68/486933968.db2.gz LUFTVPTWFWQQOQ-IVZWLZJFSA-N 1 0 196.294 1.065 20 30 ADEDRO C=C(C)C[N@@H+](CC)[C@@H]1CCOC1 678350381 486935526 /nfs/dbraw/zinc/93/55/26/486935526.db2.gz VOLWIRXRHJHJPI-SNVBAGLBSA-N 1 0 169.268 1.673 20 30 ADEDRO C=C(C)C[N@@H+](CC)[C@H]1CCOC1 678350380 486935776 /nfs/dbraw/zinc/93/57/76/486935776.db2.gz VOLWIRXRHJHJPI-JTQLQIEISA-N 1 0 169.268 1.673 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@H](C)[C@@H]1C 678470035 486936417 /nfs/dbraw/zinc/93/64/17/486936417.db2.gz YILSBNRDYQVNBL-NEPJUHHUSA-N 1 0 196.338 1.977 20 30 ADEDRO C=C(C)C[N@H+](C)CCc1cnccn1 678467377 486936854 /nfs/dbraw/zinc/93/68/54/486936854.db2.gz LOBGBWVOFCVFCV-UHFFFAOYSA-N 1 0 191.278 1.527 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@H](C)[C@H]1C 678470038 486937238 /nfs/dbraw/zinc/93/72/38/486937238.db2.gz YILSBNRDYQVNBL-VXGBXAGGSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@@H](C)[C@H]1C 678470036 486937440 /nfs/dbraw/zinc/93/74/40/486937440.db2.gz YILSBNRDYQVNBL-NWDGAFQWSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@@H](C)[C@@H]1C 678470037 486937465 /nfs/dbraw/zinc/93/74/65/486937465.db2.gz YILSBNRDYQVNBL-RYUDHWBXSA-N 1 0 196.338 1.977 20 30 ADEDRO C=CCC[N@@H+](C)C1(C(N)=O)CCCC1 678526578 486938255 /nfs/dbraw/zinc/93/82/55/486938255.db2.gz MYKQHNKUEXSQOS-UHFFFAOYSA-N 1 0 196.294 1.292 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](C)C1CCOCC1 122995848 486938446 /nfs/dbraw/zinc/93/84/46/486938446.db2.gz DGADBUVLSGGTSS-UWVGGRQHSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](CC)[C@H]1CCOC1 122984776 486938512 /nfs/dbraw/zinc/93/85/12/486938512.db2.gz VMOLRNQFRAGDIL-GARJFASQSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](CC)[C@@H]1CCOC1 122984424 486938678 /nfs/dbraw/zinc/93/86/78/486938678.db2.gz VMOLRNQFRAGDIL-HBNTYKKESA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H](C)C1CCOCC1 122996453 486938815 /nfs/dbraw/zinc/93/88/15/486938815.db2.gz DGADBUVLSGGTSS-NXEZZACHSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H](C)C1CCOCC1 122996041 486938886 /nfs/dbraw/zinc/93/88/86/486938886.db2.gz DGADBUVLSGGTSS-ZJUUUORDSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H](C)C1CCOCC1 122996260 486939001 /nfs/dbraw/zinc/93/90/01/486939001.db2.gz DGADBUVLSGGTSS-VHSXEESVSA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](CC)[C@@H]1CCOC1 122984222 486939034 /nfs/dbraw/zinc/93/90/34/486939034.db2.gz VMOLRNQFRAGDIL-AXFHLTTASA-N 1 0 183.295 1.966 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H](CC)[C@H]1CCOC1 122984574 486939064 /nfs/dbraw/zinc/93/90/64/486939064.db2.gz VMOLRNQFRAGDIL-DCAQKATOSA-N 1 0 183.295 1.966 20 30 ADEDRO C=CC[N@@H+](C)CCOCC 678536700 486939113 /nfs/dbraw/zinc/93/91/13/486939113.db2.gz NSFDWUZOSJCMMO-UHFFFAOYSA-N 1 0 143.230 1.141 20 30 ADEDRO C=CCC[C@@H](O)C[N@H+](CC=C)C1CC1 678537222 486939286 /nfs/dbraw/zinc/93/92/86/486939286.db2.gz RMXFUNRGLRMGQB-GFCCVEGCSA-N 1 0 195.306 1.964 20 30 ADEDRO C=CC[N@@H+](Cc1cnn(C)c1)C1CC1 678537197 486939336 /nfs/dbraw/zinc/93/93/36/486939336.db2.gz PBLCDKQWMMXKNP-UHFFFAOYSA-N 1 0 191.278 1.571 20 30 ADEDRO C=CCC[C@H](O)C[N@H+](CC=C)C1CC1 678537223 486939492 /nfs/dbraw/zinc/93/94/92/486939492.db2.gz RMXFUNRGLRMGQB-LBPRGKRZSA-N 1 0 195.306 1.964 20 30 ADEDRO C=CCC[N@@H+](C)CCOCC 678536958 486939519 /nfs/dbraw/zinc/93/95/19/486939519.db2.gz ORHNLPLGYGLGRP-UHFFFAOYSA-N 1 0 157.257 1.531 20 30 ADEDRO C=CC[N@@H+](CCOCCOC)C1CC1 678537221 486939618 /nfs/dbraw/zinc/93/96/18/486939618.db2.gz RJBLJJHCWPJHDJ-UHFFFAOYSA-N 1 0 199.294 1.300 20 30 ADEDRO C=CC[N@@H+](C[C@H](O)COCC)C1CC1 678537171 486939644 /nfs/dbraw/zinc/93/96/44/486939644.db2.gz MYYIDWWHGGCEQF-NSHDSACASA-N 1 0 199.294 1.034 20 30 ADEDRO C=CC[N@H+](CCn1cccn1)C1CC1 678537268 486939672 /nfs/dbraw/zinc/93/96/72/486939672.db2.gz XEXHJPWJMUZNCJ-UHFFFAOYSA-N 1 0 191.278 1.534 20 30 ADEDRO C=CC[N@@H+](C[C@@H](O)COCC)C1CC1 678537170 486939915 /nfs/dbraw/zinc/93/99/15/486939915.db2.gz MYYIDWWHGGCEQF-LLVKDONJSA-N 1 0 199.294 1.034 20 30 ADEDRO C=C(CC)C[N@@H+](CC(N)=O)CC(C)C 678622960 486940152 /nfs/dbraw/zinc/94/01/52/486940152.db2.gz GILKETGNMOKQHS-UHFFFAOYSA-N 1 0 198.310 1.396 20 30 ADEDRO C=CCN(C(=O)[C@H](C)[NH+](C)C)C1CC1 678578786 486940220 /nfs/dbraw/zinc/94/02/20/486940220.db2.gz XUOBEMZBNZWZIC-VIFPVBQESA-N 1 0 196.294 1.114 20 30 ADEDRO C=C(CC)C[N@@H+]1CCC[C@H]1C(=O)NC 678622992 486940344 /nfs/dbraw/zinc/94/03/44/486940344.db2.gz HWIMWVAHEMBKTB-JTQLQIEISA-N 1 0 196.294 1.163 20 30 ADEDRO C=C(CC)C[N@@H+]1CCC[C@@H]1C(=O)NC 678622994 486940378 /nfs/dbraw/zinc/94/03/78/486940378.db2.gz HWIMWVAHEMBKTB-SNVBAGLBSA-N 1 0 196.294 1.163 20 30 ADEDRO C=C(CC)CN1CC[NH+](C(C)C)CC1 678623629 486940572 /nfs/dbraw/zinc/94/05/72/486940572.db2.gz RBWMPUBKYSIWHU-UHFFFAOYSA-N 1 0 196.338 1.979 20 30 ADEDRO C=C(CC)C[N@H+](CCCC)CC(N)=O 678622777 486940643 /nfs/dbraw/zinc/94/06/43/486940643.db2.gz FLDWAIBKLRUNDQ-UHFFFAOYSA-N 1 0 198.310 1.540 20 30 ADEDRO C=C(CC)C[NH+]1CCC(C(N)=O)CC1 678623025 486940791 /nfs/dbraw/zinc/94/07/91/486940791.db2.gz IPYPYDKXZYEAQE-UHFFFAOYSA-N 1 0 196.294 1.150 20 30 ADEDRO C=C(CC)C[N@@H+](CC)CC(=O)N(C)C 678623859 486940778 /nfs/dbraw/zinc/94/07/78/486940778.db2.gz XVRLDUZURAHQDX-UHFFFAOYSA-N 1 0 198.310 1.363 20 30 ADEDRO C=C(CC)C[N@@H+]1CCCC[C@H]1C(N)=O 678623412 486940823 /nfs/dbraw/zinc/94/08/23/486940823.db2.gz PKFRIVYJQSQUIS-JTQLQIEISA-N 1 0 196.294 1.292 20 30 ADEDRO C=C(CC)C[N@H+](C)CC(=O)NC(C)C 678623670 486940879 /nfs/dbraw/zinc/94/08/79/486940879.db2.gz SJZIEZAALNQBNL-UHFFFAOYSA-N 1 0 198.310 1.409 20 30 ADEDRO C=C(CC)C[N@H+](C)CC(=O)NC1CC1 678622758 486940846 /nfs/dbraw/zinc/94/08/46/486940846.db2.gz DXWYDOBBQCUXBG-UHFFFAOYSA-N 1 0 196.294 1.163 20 30 ADEDRO C=C(CC)C[N@@H+](CCC)CC(=O)NC 678622962 486940920 /nfs/dbraw/zinc/94/09/20/486940920.db2.gz GLNOVLZRGKGDBC-UHFFFAOYSA-N 1 0 198.310 1.411 20 30 ADEDRO C=C(CC)C[N@@H+]1CCCC[C@@H]1C(N)=O 678623415 486940926 /nfs/dbraw/zinc/94/09/26/486940926.db2.gz PKFRIVYJQSQUIS-SNVBAGLBSA-N 1 0 196.294 1.292 20 30 ADEDRO C=CCC[C@H](CC)[NH2+][C@@H]1COC[C@@H]1O 134395193 486941128 /nfs/dbraw/zinc/94/11/28/486941128.db2.gz SGKRHPSKNPSOTI-AXFHLTTASA-N 1 0 199.294 1.081 20 30 ADEDRO C=C(CC)C[N@H+]1CCN(CC)[C@H](C)C1 678627482 486941305 /nfs/dbraw/zinc/94/13/05/486941305.db2.gz JBWNGPAJXMNRJQ-GFCCVEGCSA-N 1 0 196.338 1.979 20 30 ADEDRO C=C(CC)C[N@@H+]1CCO[C@H](COC)C1 678624678 486941350 /nfs/dbraw/zinc/94/13/50/486941350.db2.gz KFYQPJHWAYPXQK-NSHDSACASA-N 1 0 199.294 1.300 20 30 ADEDRO C=C(CC)C[N@H+](C)CCCC(=O)NC 678628014 486941373 /nfs/dbraw/zinc/94/13/73/486941373.db2.gz NEOIZNMGNGFMFY-UHFFFAOYSA-N 1 0 198.310 1.411 20 30 ADEDRO C=C(CC)C[N@H+](CC(N)=O)C(C)(C)C 678625257 486941454 /nfs/dbraw/zinc/94/14/54/486941454.db2.gz QNAWOHCKDMRDMW-UHFFFAOYSA-N 1 0 198.310 1.538 20 30 ADEDRO C=C(CC)CN(C)CC[NH+]1CCCC1 678624685 486941498 /nfs/dbraw/zinc/94/14/98/486941498.db2.gz KOVYFWCSQKFYPN-UHFFFAOYSA-N 1 0 196.338 1.980 20 30 ADEDRO C=C(CC)C[N@H+](C)C[C@@H](C)C(=O)NC 678624513 486941550 /nfs/dbraw/zinc/94/15/50/486941550.db2.gz AGVQRLQJFGBFRM-SNVBAGLBSA-N 1 0 198.310 1.267 20 30 ADEDRO C=C(CC)C[N@H+]1CCN(CC)[C@@H](C)C1 678627484 486941586 /nfs/dbraw/zinc/94/15/86/486941586.db2.gz JBWNGPAJXMNRJQ-LBPRGKRZSA-N 1 0 196.338 1.979 20 30 ADEDRO C=C(CC)C[N@H+](C)C[C@H](C)C(=O)NC 678624512 486941615 /nfs/dbraw/zinc/94/16/15/486941615.db2.gz AGVQRLQJFGBFRM-JTQLQIEISA-N 1 0 198.310 1.267 20 30 ADEDRO C=C(CC)C[N@H+](C)CCn1cccn1 678624743 486941699 /nfs/dbraw/zinc/94/16/99/486941699.db2.gz OYOSQUXVDNXDLG-UHFFFAOYSA-N 1 0 193.294 1.781 20 30 ADEDRO C=C(CC)C[N@@H+](CC)CC(=O)NCC 678624018 486941742 /nfs/dbraw/zinc/94/17/42/486941742.db2.gz ZCEGYMKUEXCIGO-UHFFFAOYSA-N 1 0 198.310 1.411 20 30 ADEDRO C=CCC[C@@H](CC)[NH2+][C@@H]1COC[C@@H]1O 134395215 486941875 /nfs/dbraw/zinc/94/18/75/486941875.db2.gz SGKRHPSKNPSOTI-MXWKQRLJSA-N 1 0 199.294 1.081 20 30 ADEDRO C=C(CC)C[N@H+]1CCCN(CC)CC1 678624252 486941921 /nfs/dbraw/zinc/94/19/21/486941921.db2.gz WVUBQJIJXWVFTO-UHFFFAOYSA-N 1 0 196.338 1.980 20 30 ADEDRO C=C(CC)C[N@@H+]1CCO[C@@H](COC)C1 678624677 486942065 /nfs/dbraw/zinc/94/20/65/486942065.db2.gz KFYQPJHWAYPXQK-LLVKDONJSA-N 1 0 199.294 1.300 20 30 ADEDRO C=C(CC)C[N@@H+]1CCc2c[nH]nc2C1 678628950 486942370 /nfs/dbraw/zinc/94/23/70/486942370.db2.gz RNRYXZFZWQTNIJ-UHFFFAOYSA-N 1 0 191.278 1.734 20 30 ADEDRO C=C(CC)C[N@@H+]1CCNC(=O)C[C@@H]1C 678629755 486943001 /nfs/dbraw/zinc/94/30/01/486943001.db2.gz IMGWCEGCESQCSL-JTQLQIEISA-N 1 0 196.294 1.163 20 30 ADEDRO C=CCCC[N@@H+]1CCc2n[nH]cc2C1 678629772 486943087 /nfs/dbraw/zinc/94/30/87/486943087.db2.gz JAUVJHJKIGJQIU-UHFFFAOYSA-N 1 0 191.278 1.734 20 30 ADEDRO CC#CC[NH+]1CCC(C)(COC)CC1 678635136 486943186 /nfs/dbraw/zinc/94/31/86/486943186.db2.gz OPUWJSJEBZFBJC-UHFFFAOYSA-N 1 0 195.306 1.758 20 30 ADEDRO C=C(CC)C[N@@H+]1CCNC(=O)C[C@H]1C 678629756 486943258 /nfs/dbraw/zinc/94/32/58/486943258.db2.gz IMGWCEGCESQCSL-SNVBAGLBSA-N 1 0 196.294 1.163 20 30 ADEDRO CC#CC[N@H+](C)CCCn1ccnc1 678721939 486946081 /nfs/dbraw/zinc/94/60/81/486946081.db2.gz QBQHIULZHIILJM-UHFFFAOYSA-N 1 0 191.278 1.228 20 30 ADEDRO C=CCC[N@H+](C)CCCn1ccnc1 678721965 486946161 /nfs/dbraw/zinc/94/61/61/486946161.db2.gz RLFHPUAWZAHNJT-UHFFFAOYSA-N 1 0 193.294 1.781 20 30 ADEDRO C=C(C)C[N@@H+](CCCC)CC(N)=O 142586323 486949057 /nfs/dbraw/zinc/94/90/57/486949057.db2.gz HWNNZASFQNSUIA-UHFFFAOYSA-N 1 0 184.283 1.150 20 30 ADEDRO C=CCCC[C@@H](C)NC(=O)C[NH+](C)C 678939322 486949953 /nfs/dbraw/zinc/94/99/53/486949953.db2.gz KYQYJFJPNKLHSH-SNVBAGLBSA-N 1 0 198.310 1.409 20 30 ADEDRO C=CCCC[C@H](C)NC(=O)C[NH+](C)C 678939321 486950059 /nfs/dbraw/zinc/95/00/59/486950059.db2.gz KYQYJFJPNKLHSH-JTQLQIEISA-N 1 0 198.310 1.409 20 30 ADEDRO CC#CC[N@@H+]1CCC[C@]1(C)CCCO 678977758 486950680 /nfs/dbraw/zinc/95/06/80/486950680.db2.gz ZVHRAFQZAGZTBD-GFCCVEGCSA-N 1 0 195.306 1.637 20 30 ADEDRO CC#CC[N@@H+]1CCC[C@@]1(C)CCCO 678977759 486950765 /nfs/dbraw/zinc/95/07/65/486950765.db2.gz ZVHRAFQZAGZTBD-LBPRGKRZSA-N 1 0 195.306 1.637 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)NCC(C)C 679217352 486953112 /nfs/dbraw/zinc/95/31/12/486953112.db2.gz AWNAJJLWKBRBMC-UHFFFAOYSA-N 1 0 198.310 1.267 20 30 ADEDRO C=C(C)C[N@@H+](C)[C@H](C)C(=O)NCCC 679218403 486954039 /nfs/dbraw/zinc/95/40/39/486954039.db2.gz LSTICSGCHHWPIF-SNVBAGLBSA-N 1 0 198.310 1.409 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)NCC1CC1 679217398 486953348 /nfs/dbraw/zinc/95/33/48/486953348.db2.gz CWILSFOQLVZTCB-UHFFFAOYSA-N 1 0 196.294 1.021 20 30 ADEDRO C=C(C)CN(C)CC[NH+]1CCCCC1 679217833 486953955 /nfs/dbraw/zinc/95/39/55/486953955.db2.gz IUFOVHZZHYCPEC-UHFFFAOYSA-N 1 0 196.338 1.980 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)NCCCC 679219765 486954073 /nfs/dbraw/zinc/95/40/73/486954073.db2.gz UIIJMMKCEXGRKS-UHFFFAOYSA-N 1 0 198.310 1.411 20 30 ADEDRO C=C(C)C[N@@H+](C)[C@H](C)C(=O)NC1CC1 679220606 486954110 /nfs/dbraw/zinc/95/41/10/486954110.db2.gz ZUZBHQVPIRXUDI-SECBINFHSA-N 1 0 196.294 1.161 20 30 ADEDRO C=C(C)C[N@@H+](C)CCCOCC 679220543 486954184 /nfs/dbraw/zinc/95/41/84/486954184.db2.gz ZSBMVXSPDLMCKJ-UHFFFAOYSA-N 1 0 171.284 1.921 20 30 ADEDRO C=CCNC(=O)[C@H](C)[N@H+](C)CC(=C)C 679219201 486954193 /nfs/dbraw/zinc/95/41/93/486954193.db2.gz QYAOFUHRCAIPPK-JTQLQIEISA-N 1 0 196.294 1.185 20 30 ADEDRO C=C(C)C[N@@H+](C)CCOCCOC 679219677 486954207 /nfs/dbraw/zinc/95/42/07/486954207.db2.gz SAGAGGYYTBRTKV-UHFFFAOYSA-N 1 0 187.283 1.157 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)N[C@H](C)CC 679217908 486954356 /nfs/dbraw/zinc/95/43/56/486954356.db2.gz LASUAOVBLQANBH-SNVBAGLBSA-N 1 0 198.310 1.409 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)N[C@@H](C)CC 679217907 486954371 /nfs/dbraw/zinc/95/43/71/486954371.db2.gz LASUAOVBLQANBH-JTQLQIEISA-N 1 0 198.310 1.409 20 30 ADEDRO CC#CC[N@H+](C)C[C@@H]1CCCC[C@@H]1O 679221291 486954398 /nfs/dbraw/zinc/95/43/98/486954398.db2.gz RBGBNOQAZWYWBJ-RYUDHWBXSA-N 1 0 195.306 1.493 20 30 ADEDRO CC#CC[N@H+](C)C[C@H]1CCCC[C@H]1O 679221293 486954469 /nfs/dbraw/zinc/95/44/69/486954469.db2.gz RBGBNOQAZWYWBJ-VXGBXAGGSA-N 1 0 195.306 1.493 20 30 ADEDRO C=C(C)C[N@@H+](C)[C@@H](C)C(=O)NC1CC1 679220608 486954510 /nfs/dbraw/zinc/95/45/10/486954510.db2.gz ZUZBHQVPIRXUDI-VIFPVBQESA-N 1 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/nfs/dbraw/zinc/95/50/75/486955075.db2.gz RBGBNOQAZWYWBJ-NEPJUHHUSA-N 1 0 195.306 1.493 20 30 ADEDRO C=C(C)CN(C)C(=O)[C@@H](CC)[NH+](C)C 679246193 486955462 /nfs/dbraw/zinc/95/54/62/486955462.db2.gz XHNUSAOPEMLPOA-SNVBAGLBSA-N 1 0 198.310 1.361 20 30 ADEDRO C=C(C)CN(C)C(=O)[C@H](CC)[NH+](C)C 679246192 486955734 /nfs/dbraw/zinc/95/57/34/486955734.db2.gz XHNUSAOPEMLPOA-JTQLQIEISA-N 1 0 198.310 1.361 20 30 ADEDRO C=C(C)C[N@@H+](C)[C@H]1CCCN(C)C1=O 679321186 486957296 /nfs/dbraw/zinc/95/72/96/486957296.db2.gz JZZCMBPUKKECGS-JTQLQIEISA-N 1 0 196.294 1.115 20 30 ADEDRO C=C(C)C[N@@H+](C)[C@@H]1CCCN(C)C1=O 679321187 486957357 /nfs/dbraw/zinc/95/73/57/486957357.db2.gz JZZCMBPUKKECGS-SNVBAGLBSA-N 1 0 196.294 1.115 20 30 ADEDRO C=C(C[NH2+]C[C@@H](C)O)c1ccccc1 148015627 486957968 /nfs/dbraw/zinc/95/79/68/486957968.db2.gz QMTTUVBHWATINM-LLVKDONJSA-N 1 0 191.274 1.670 20 30 ADEDRO C=C(C[NH2+]C[C@H](C)O)c1ccccc1 148015431 486958456 /nfs/dbraw/zinc/95/84/56/486958456.db2.gz QMTTUVBHWATINM-NSHDSACASA-N 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BITXMWFIQOWXTE-BDAKNGLRSA-N 1 0 155.241 1.330 20 30 ADEDRO C=CCC[NH2+][C@H]1CO[C@H](C)C1 401816302 487289258 /nfs/dbraw/zinc/28/92/58/487289258.db2.gz BITXMWFIQOWXTE-RKDXNWHRSA-N 1 0 155.241 1.330 20 30 ADEDRO C=CCn1cc([C@@H]([NH3+])CCC)nn1 401952427 487289268 /nfs/dbraw/zinc/28/92/68/487289268.db2.gz NBGJZZGPKGTZCD-QMMMGPOBSA-N 1 0 180.255 1.264 20 30 ADEDRO C=CCn1cc([C@@H]([NH3+])C(C)C)nn1 401962104 487289382 /nfs/dbraw/zinc/28/93/82/487289382.db2.gz XWMZJQAFZMRQMA-VIFPVBQESA-N 1 0 180.255 1.120 20 30 ADEDRO C=CCC[NH2+][C@H]1CO[C@@H](C)C1 401816300 487289435 /nfs/dbraw/zinc/28/94/35/487289435.db2.gz BITXMWFIQOWXTE-DTWKUNHWSA-N 1 0 155.241 1.330 20 30 ADEDRO C=CCn1cc([C@@](C)([NH3+])CC)nn1 401958835 487289560 /nfs/dbraw/zinc/28/95/60/487289560.db2.gz SSKNCYAZDKDJGS-VIFPVBQESA-N 1 0 180.255 1.048 20 30 ADEDRO C=CCn1cc([C@](C)([NH3+])CC)nn1 401958834 487289676 /nfs/dbraw/zinc/28/96/76/487289676.db2.gz SSKNCYAZDKDJGS-SECBINFHSA-N 1 0 180.255 1.048 20 30 ADEDRO C=CCC[NH2+][C@@H]1CO[C@@H](C)C1 401816301 487289703 /nfs/dbraw/zinc/28/97/03/487289703.db2.gz BITXMWFIQOWXTE-IUCAKERBSA-N 1 0 155.241 1.330 20 30 ADEDRO C=CCn1cc([C@H]([NH3+])CCC)nn1 401952425 487289730 /nfs/dbraw/zinc/28/97/30/487289730.db2.gz NBGJZZGPKGTZCD-MRVPVSSYSA-N 1 0 180.255 1.264 20 30 ADEDRO C=CCn1cc([C@H]([NH3+])C(C)C)nn1 401962103 487289740 /nfs/dbraw/zinc/28/97/40/487289740.db2.gz XWMZJQAFZMRQMA-SECBINFHSA-N 1 0 180.255 1.120 20 30 ADEDRO C=CCCn1cc([C@@H](C)[NH2+]C)nn1 404490610 487291825 /nfs/dbraw/zinc/29/18/25/487291825.db2.gz RXDNTVPYHNFPJL-MRVPVSSYSA-N 1 0 180.255 1.135 20 30 ADEDRO C=CCCn1cc(C(C)(C)[NH3+])nn1 404484819 487291879 /nfs/dbraw/zinc/29/18/79/487291879.db2.gz JTZGRCRXSCFHIE-UHFFFAOYSA-N 1 0 180.255 1.048 20 30 ADEDRO C=CCCn1cc(C[NH2+]CCC)nn1 404486418 487291905 /nfs/dbraw/zinc/29/19/05/487291905.db2.gz LVKMDJMBSYWTCT-UHFFFAOYSA-N 1 0 194.282 1.354 20 30 ADEDRO C=CCCn1cc([C@@H]([NH3+])C(C)C)nn1 404483629 487292013 /nfs/dbraw/zinc/29/20/13/487292013.db2.gz HZDLFGVNKFAXHZ-JTQLQIEISA-N 1 0 194.282 1.510 20 30 ADEDRO C=CCCn1cc([C@H]([NH3+])C(C)C)nn1 404483631 487292091 /nfs/dbraw/zinc/29/20/91/487292091.db2.gz HZDLFGVNKFAXHZ-SNVBAGLBSA-N 1 0 194.282 1.510 20 30 ADEDRO C=CCCn1cc([C@H]([NH3+])CCC)nn1 404493443 487292068 /nfs/dbraw/zinc/29/20/68/487292068.db2.gz YFSNSFHKZHJFLN-SECBINFHSA-N 1 0 194.282 1.654 20 30 ADEDRO C=CCCn1cc([C@](C)([NH3+])CC)nn1 404493394 487292127 /nfs/dbraw/zinc/29/21/27/487292127.db2.gz XXSQGEXDNXFRSU-SNVBAGLBSA-N 1 0 194.282 1.438 20 30 ADEDRO C=CCCn1cc([C@H](C)[NH2+]C)nn1 404490611 487292174 /nfs/dbraw/zinc/29/21/74/487292174.db2.gz RXDNTVPYHNFPJL-QMMMGPOBSA-N 1 0 180.255 1.135 20 30 ADEDRO C=CCCn1cc([C@H]([NH3+])CC)nn1 404490600 487292192 /nfs/dbraw/zinc/29/21/92/487292192.db2.gz RVIRRYXHQHLMSQ-MRVPVSSYSA-N 1 0 180.255 1.264 20 30 ADEDRO C=CCCn1cc([C@@](C)([NH3+])CC)nn1 404493393 487292260 /nfs/dbraw/zinc/29/22/60/487292260.db2.gz XXSQGEXDNXFRSU-JTQLQIEISA-N 1 0 194.282 1.438 20 30 ADEDRO C=CCCn1cc(CCCC[NH3+])nn1 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CCC[C@@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 592152807 487299753 /nfs/dbraw/zinc/29/97/53/487299753.db2.gz DWUGCOMPECYUBF-MNOVXSKESA-N 1 0 196.294 1.525 20 30 ADEDRO CCC[C@@H](C)[N@@H+]1CC[C@](O)(CC#N)C1 592152806 487299769 /nfs/dbraw/zinc/29/97/69/487299769.db2.gz DWUGCOMPECYUBF-GHMZBOCLSA-N 1 0 196.294 1.525 20 30 ADEDRO C=C(C)CC[N@@H+]1CC[C@@](O)(CC#N)C1 592154866 487299784 /nfs/dbraw/zinc/29/97/84/487299784.db2.gz VBZOFFGRQIDFPW-NSHDSACASA-N 1 0 194.278 1.303 20 30 ADEDRO C=CCCC[N@H+]1CC[C@](O)(CC#N)C1 592152136 487299816 /nfs/dbraw/zinc/29/98/16/487299816.db2.gz UQLCZZDSYVDUEV-LLVKDONJSA-N 1 0 194.278 1.303 20 30 ADEDRO CCC[C@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 592152808 487299825 /nfs/dbraw/zinc/29/98/25/487299825.db2.gz DWUGCOMPECYUBF-QWRGUYRKSA-N 1 0 196.294 1.525 20 30 ADEDRO CC#CC[N@H+]1CCC[C@@](O)(CC)C1 606256011 487303721 /nfs/dbraw/zinc/30/37/21/487303721.db2.gz YMXOZJBREODOSB-NSHDSACASA-N 1 0 181.279 1.247 20 30 ADEDRO CC#CC[N@H+]1CCC[C@](O)(CC)C1 606256010 487303800 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/nfs/dbraw/zinc/51/80/09/582518009.db2.gz OJPDOGYSBFHGHH-VIFPVBQESA-N 1 0 185.267 1.494 20 30 ADEDRO C#C[C@H]([NH2+]Cc1ocnc1C)C(C)C 894737740 582518035 /nfs/dbraw/zinc/51/80/35/582518035.db2.gz GIMPHUQPQDFZJY-JTQLQIEISA-N 1 0 192.262 1.730 20 30 ADEDRO C=C(CC)C[NH2+]C1CCN(C=O)CC1 894775049 582518089 /nfs/dbraw/zinc/51/80/89/582518089.db2.gz CQVLQYFDEPZKHQ-UHFFFAOYSA-N 1 0 196.294 1.163 20 30 ADEDRO C=CCOCC[N@H+]1CC[C@@H](CF)C1 880300639 582518346 /nfs/dbraw/zinc/51/83/46/582518346.db2.gz VRZMEVOCUPBWJQ-JTQLQIEISA-N 1 0 187.258 1.480 20 30 ADEDRO C=CCOCC[N@H+]1CC[C@H](CF)C1 880300640 582518621 /nfs/dbraw/zinc/51/86/21/582518621.db2.gz VRZMEVOCUPBWJQ-SNVBAGLBSA-N 1 0 187.258 1.480 20 30 ADEDRO C=CCC[C@@H](C)[NH2+]C[C@@H]1COCO1 894878819 582520924 /nfs/dbraw/zinc/52/09/24/582520924.db2.gz JRBPLGYBMVGKDB-NXEZZACHSA-N 1 0 185.267 1.304 20 30 ADEDRO C=CCC[C@@H](CC)[NH2+]C[C@@H]1COCO1 894878959 582520962 /nfs/dbraw/zinc/52/09/62/582520962.db2.gz MNSIUFLIVWJRKX-GHMZBOCLSA-N 1 0 199.294 1.694 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/nfs/dbraw/zinc/52/24/82/582522482.db2.gz XQLDGKGFCVXZKU-UHFFFAOYSA-N 1 0 192.266 1.439 20 30 ADEDRO C=C(Cl)CNC(=[NH2+])NCCC 129535648 582522691 /nfs/dbraw/zinc/52/26/91/582522691.db2.gz MITRDCPJUZSNPU-UHFFFAOYSA-N 1 0 175.663 1.263 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@H]1CC[C@H]1CC 895100784 582523367 /nfs/dbraw/zinc/52/33/67/582523367.db2.gz WQSGKVRGDSMGGD-UTUOFQBUSA-N 1 0 195.306 1.539 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@@H]1CC[C@@H]1CC 895100782 582523400 /nfs/dbraw/zinc/52/34/00/582523400.db2.gz WQSGKVRGDSMGGD-QJPTWQEYSA-N 1 0 195.306 1.539 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@H]1CC[C@@H]1CC 895100783 582523536 /nfs/dbraw/zinc/52/35/36/582523536.db2.gz WQSGKVRGDSMGGD-TUAOUCFPSA-N 1 0 195.306 1.539 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1ccccc1F 135163183 582523674 /nfs/dbraw/zinc/52/36/74/582523674.db2.gz KMQDUMGOQSKHMQ-VIFPVBQESA-N 1 0 177.222 1.937 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@@H]1CC[C@H]1CC 895100781 582523725 /nfs/dbraw/zinc/52/37/25/582523725.db2.gz WQSGKVRGDSMGGD-IJLUTSLNSA-N 1 0 195.306 1.539 20 30 ADEDRO C#CCC[NH+](C1CC1)C1CC1 19462150 582523855 /nfs/dbraw/zinc/52/38/55/582523855.db2.gz RVICFCWADFAUPG-UHFFFAOYSA-N 1 0 149.237 1.637 20 30 ADEDRO C=CC[N@@H+](CCn1cncn1)C(C)C 727124164 582525001 /nfs/dbraw/zinc/52/50/01/582525001.db2.gz JQFGZBJERBICBO-UHFFFAOYSA-N 1 0 194.282 1.175 20 30 ADEDRO C=CCC[NH2+][C@@H](C)COC(C)=O 895330590 582526965 /nfs/dbraw/zinc/52/69/65/582526965.db2.gz ORRXPMCGKAKOKT-QMMMGPOBSA-N 1 0 171.240 1.104 20 30 ADEDRO C=CCC[NH2+][C@H](C)COCCOC 895328829 582527052 /nfs/dbraw/zinc/52/70/52/582527052.db2.gz BKLSGWDSUQJQAT-SNVBAGLBSA-N 1 0 187.283 1.204 20 30 ADEDRO C#CC[N@H+](CC)CCCCCCO 750185351 582527121 /nfs/dbraw/zinc/52/71/21/582527121.db2.gz IDRIPKSFUDPFGA-UHFFFAOYSA-N 1 0 183.295 1.494 20 30 ADEDRO C=C[C@H](CO)[NH2+][C@H]1CCC[C@H]1C(C)C 895340093 582527123 /nfs/dbraw/zinc/52/71/23/582527123.db2.gz HEWMLXWATFHRLD-WOPDTQHZSA-N 1 0 197.322 1.948 20 30 ADEDRO C=C[C@H](CO)[NH2+][C@H]1CCC[C@@H]1C(C)C 895340092 582527127 /nfs/dbraw/zinc/52/71/27/582527127.db2.gz HEWMLXWATFHRLD-UTUOFQBUSA-N 1 0 197.322 1.948 20 30 ADEDRO C=CCC[NH2+][C@@H](C)COCCOC 895328828 582527178 /nfs/dbraw/zinc/52/71/78/582527178.db2.gz BKLSGWDSUQJQAT-JTQLQIEISA-N 1 0 187.283 1.204 20 30 ADEDRO C=CCC[NH2+]Cc1cn(CC)nc1C 895331344 582527237 /nfs/dbraw/zinc/52/72/37/582527237.db2.gz WEPVJKKKVIVALU-UHFFFAOYSA-N 1 0 193.294 1.877 20 30 ADEDRO C=CCC[NH2+]Cc1ccc(OC)cn1 895328695 582527243 /nfs/dbraw/zinc/52/72/43/582527243.db2.gz AVDATAQVZGHRGQ-UHFFFAOYSA-N 1 0 192.262 1.756 20 30 ADEDRO C=C[C@H](CO)[NH2+][C@@H]1CCC[C@H]1C(C)C 895340090 582527276 /nfs/dbraw/zinc/52/72/76/582527276.db2.gz HEWMLXWATFHRLD-GRYCIOLGSA-N 1 0 197.322 1.948 20 30 ADEDRO C=CCC[NH2+][C@H](C)COC(C)=O 895330589 582527410 /nfs/dbraw/zinc/52/74/10/582527410.db2.gz ORRXPMCGKAKOKT-MRVPVSSYSA-N 1 0 171.240 1.104 20 30 ADEDRO C=C[C@H](CO)[NH2+][C@@H]1CCC[C@@H]1C(C)C 895340091 582527413 /nfs/dbraw/zinc/52/74/13/582527413.db2.gz HEWMLXWATFHRLD-IJLUTSLNSA-N 1 0 197.322 1.948 20 30 ADEDRO C[C@@H](CCC#N)C[NH2+]C[C@@H]1CCN1C 896595645 582533978 /nfs/dbraw/zinc/53/39/78/582533978.db2.gz WFPSVYHZOLOZBH-QWRGUYRKSA-N 1 0 195.310 1.220 20 30 ADEDRO C[C@@H](CCC#N)C[NH2+]C[C@H]1CCN1C 896595646 582534065 /nfs/dbraw/zinc/53/40/65/582534065.db2.gz WFPSVYHZOLOZBH-WDEREUQCSA-N 1 0 195.310 1.220 20 30 ADEDRO C[C@H](CCC#N)C[NH2+]C[C@@H]1CCN1C 896595644 582534082 /nfs/dbraw/zinc/53/40/82/582534082.db2.gz WFPSVYHZOLOZBH-MNOVXSKESA-N 1 0 195.310 1.220 20 30 ADEDRO C[C@H](CCC#N)C[NH2+][C@H]1COC[C@@H]1C 896737665 582534112 /nfs/dbraw/zinc/53/41/12/582534112.db2.gz UTNAWXXCRRKLAE-VWYCJHECSA-N 1 0 196.294 1.551 20 30 ADEDRO C[C@@H]1COC[C@H]1[NH2+]C[C@H](C)CCC#N 896737643 582534316 /nfs/dbraw/zinc/53/43/16/582534316.db2.gz UTNAWXXCRRKLAE-GMTAPVOTSA-N 1 0 196.294 1.551 20 30 ADEDRO C[C@H](CCC#N)C[NH2+]C[C@H]1CCN1C 896595643 582534342 /nfs/dbraw/zinc/53/43/42/582534342.db2.gz WFPSVYHZOLOZBH-GHMZBOCLSA-N 1 0 195.310 1.220 20 30 ADEDRO C[C@@H]1COC[C@@H]1[NH2+]C[C@H](C)CCC#N 896737663 582534410 /nfs/dbraw/zinc/53/44/10/582534410.db2.gz UTNAWXXCRRKLAE-MXWKQRLJSA-N 1 0 196.294 1.551 20 30 ADEDRO C[C@H](CCC#N)C[NH2+][C@@H]1COC[C@@H]1C 896737664 582534420 /nfs/dbraw/zinc/53/44/20/582534420.db2.gz UTNAWXXCRRKLAE-OUAUKWLOSA-N 1 0 196.294 1.551 20 30 ADEDRO C=CC[N@@H+](CCCCO)C(C)C 728287995 582537018 /nfs/dbraw/zinc/53/70/18/582537018.db2.gz RJKLBMTWBNETKF-UHFFFAOYSA-N 1 0 171.284 1.655 20 30 ADEDRO CCNC(=[NH2+])NC[C@H]1CCCC[C@H]1C 203025376 582537118 /nfs/dbraw/zinc/53/71/18/582537118.db2.gz CHJBFESXXXVUQQ-NXEZZACHSA-N 1 0 197.326 1.737 20 30 ADEDRO C#CC[N@@H+](C)[C@@H](CO)c1ccccc1 728388629 582538256 /nfs/dbraw/zinc/53/82/56/582538256.db2.gz RXBYBEDBXHZSSR-LBPRGKRZSA-N 1 0 189.258 1.285 20 30 ADEDRO C#CC[N@@H+](C)[C@H](CO)c1ccccc1 728388628 582538513 /nfs/dbraw/zinc/53/85/13/582538513.db2.gz RXBYBEDBXHZSSR-GFCCVEGCSA-N 1 0 189.258 1.285 20 30 ADEDRO CC#CC[N@@H+](C)CC(C)(C)COC 897167467 582538670 /nfs/dbraw/zinc/53/86/70/582538670.db2.gz LXWCINPAUNXSPD-UHFFFAOYSA-N 1 0 183.295 1.614 20 30 ADEDRO C#CCC[N@H+]1CCC[C@H](COC)C1 218112570 582539710 /nfs/dbraw/zinc/53/97/10/582539710.db2.gz SZOBMPXNHAXLNL-NSHDSACASA-N 1 0 181.279 1.368 20 30 ADEDRO COCC#CC[NH+]1CCCCC1 5915053 582540012 /nfs/dbraw/zinc/54/00/12/582540012.db2.gz JQTGKMVJMIBEKC-UHFFFAOYSA-N 1 0 167.252 1.122 20 30 ADEDRO COCC#CC[NH2+][C@@H]1CCCC1(C)C 306181187 582540231 /nfs/dbraw/zinc/54/02/31/582540231.db2.gz SZAYTNINPCAPAR-LLVKDONJSA-N 1 0 195.306 1.805 20 30 ADEDRO C[C@H](CCC#N)C[NH2+][C@H]1C[C@H](CO)C1 897358404 582542711 /nfs/dbraw/zinc/54/27/11/582542711.db2.gz YJJYGAGZWYZGKA-GMTAPVOTSA-N 1 0 196.294 1.287 20 30 ADEDRO C[C@@H](CCC#N)C[NH2+][C@H]1C[C@H](CO)C1 897358403 582542990 /nfs/dbraw/zinc/54/29/90/582542990.db2.gz YJJYGAGZWYZGKA-DCAQKATOSA-N 1 0 196.294 1.287 20 30 ADEDRO C#CC[N@@H+](C)CCCCCOC 202297323 582544534 /nfs/dbraw/zinc/54/45/34/582544534.db2.gz RSVCPNMXLAPSBN-UHFFFAOYSA-N 1 0 169.268 1.368 20 30 ADEDRO CSCCCCCCNC(N)=[NH2+] 202405004 582544548 /nfs/dbraw/zinc/54/45/48/582544548.db2.gz USEYVGOGMJWZTK-UHFFFAOYSA-N 1 0 189.328 1.183 20 30 ADEDRO C=CC[C@H](C)[NH2+]Cc1c(C)cnn1C 393687053 582545366 /nfs/dbraw/zinc/54/53/66/582545366.db2.gz FWZJZDDKDQHATB-JTQLQIEISA-N 1 0 193.294 1.783 20 30 ADEDRO C=CC[C@@H](C)[NH2+]Cc1c(C)cnn1C 393687056 582545482 /nfs/dbraw/zinc/54/54/82/582545482.db2.gz FWZJZDDKDQHATB-SNVBAGLBSA-N 1 0 193.294 1.783 20 30 ADEDRO CC#CCC[N@@H+](CC)CC(C)(C)O 158343036 582547371 /nfs/dbraw/zinc/54/73/71/582547371.db2.gz GWPLFRRQIOVVAG-UHFFFAOYSA-N 1 0 183.295 1.493 20 30 ADEDRO C=C(C)CNC(=O)C[N@@H+](C)C(C)C 379390661 582553472 /nfs/dbraw/zinc/55/34/72/582553472.db2.gz OHPXFZUKGTXRJJ-UHFFFAOYSA-N 1 0 184.283 1.019 20 30 ADEDRO C=CC[C@@H](CO)C[NH2+]CC1(C)CC1 379390526 582553488 /nfs/dbraw/zinc/55/34/88/582553488.db2.gz OETDWHMCAZNLCU-SNVBAGLBSA-N 1 0 183.295 1.561 20 30 ADEDRO C=CC[C@H](CO)C[NH2+]CC1(C)CC1 379390525 582553586 /nfs/dbraw/zinc/55/35/86/582553586.db2.gz OETDWHMCAZNLCU-JTQLQIEISA-N 1 0 183.295 1.561 20 30 ADEDRO C=C(CC)C[N@H+](C)CCC(=O)NC 379391590 582553834 /nfs/dbraw/zinc/55/38/34/582553834.db2.gz PYGSWOUMXYBFTR-UHFFFAOYSA-N 1 0 184.283 1.021 20 30 ADEDRO C=CCC[N@H+]1CCC[C@H]1C(C)(C)O 379391084 582553839 /nfs/dbraw/zinc/55/38/39/582553839.db2.gz OVKHHKJZYVKMMI-JTQLQIEISA-N 1 0 183.295 1.798 20 30 ADEDRO C=CCC[N@H+]1CCC[C@@H]1C(C)(C)O 379391085 582553900 /nfs/dbraw/zinc/55/39/00/582553900.db2.gz OVKHHKJZYVKMMI-SNVBAGLBSA-N 1 0 183.295 1.798 20 30 ADEDRO CCNC(NC/C=C/Cl)=[NH+]CC 899263743 582559665 /nfs/dbraw/zinc/55/96/65/582559665.db2.gz MGHJABOSYSGTSG-AATRIKPKSA-N 1 0 189.690 1.314 20 30 ADEDRO CCNC(NC/C=C\Cl)=[NH+]CC 899263744 582559780 /nfs/dbraw/zinc/55/97/80/582559780.db2.gz MGHJABOSYSGTSG-WAYWQWQTSA-N 1 0 189.690 1.314 20 30 ADEDRO C=C1C[NH+](CC2(O)CCCC2)C1 899900357 582565350 /nfs/dbraw/zinc/56/53/50/582565350.db2.gz OPMSWZGWWLNKGN-UHFFFAOYSA-N 1 0 167.252 1.163 20 30 ADEDRO C=C(CC)C[NH2+][C@@H](C)[C@@H]1CCOC1 158523107 582578380 /nfs/dbraw/zinc/57/83/80/582578380.db2.gz LGHSCTJURMUEKE-WDEREUQCSA-N 1 0 183.295 1.967 20 30 ADEDRO CCCSCC(C)=[NH+]n1cnnc1 901120198 582579637 /nfs/dbraw/zinc/57/96/37/582579637.db2.gz VPFYLSNJQQKUOW-UHFFFAOYSA-N 1 0 198.295 1.645 20 30 ADEDRO c1nncn1[NH+]=C1CC2(CCCC2)C1 901119605 582580067 /nfs/dbraw/zinc/58/00/67/582580067.db2.gz NZKLAYAHFJTQFN-UHFFFAOYSA-N 1 0 190.250 1.836 20 30 ADEDRO C=CCC[C@H](C)[NH2+]CC1(N)CC1 902405983 582598896 /nfs/dbraw/zinc/59/88/96/582598896.db2.gz JUFVDFARWLNSDT-VIFPVBQESA-N 1 0 168.284 1.422 20 30 ADEDRO C=CCC[C@@H](C)[NH2+]CC1(N)CC1 902405982 582599106 /nfs/dbraw/zinc/59/91/06/582599106.db2.gz JUFVDFARWLNSDT-SECBINFHSA-N 1 0 168.284 1.422 20 30 ADEDRO C=CC[C@@H](C)[C@H](C)[NH2+]CCCON 902417359 582603235 /nfs/dbraw/zinc/60/32/35/582603235.db2.gz IFZPZPQXLHAEKC-ZJUUUORDSA-N 1 0 186.299 1.457 20 30 ADEDRO C=CCC[C@@H](CC)[NH2+]CC1(N)CC1 902416315 582603495 /nfs/dbraw/zinc/60/34/95/582603495.db2.gz MSMBIWQWLLCAEN-SNVBAGLBSA-N 1 0 182.311 1.812 20 30 ADEDRO C=CC[C@@H](C)[C@@H](C)[NH2+]CCCON 902417352 582603598 /nfs/dbraw/zinc/60/35/98/582603598.db2.gz IFZPZPQXLHAEKC-NXEZZACHSA-N 1 0 186.299 1.457 20 30 ADEDRO C=CC[C@H](C)[C@@H](C)[NH2+]CCCON 902417357 582603706 /nfs/dbraw/zinc/60/37/06/582603706.db2.gz IFZPZPQXLHAEKC-VHSXEESVSA-N 1 0 186.299 1.457 20 30 ADEDRO C=CCC[C@@H]([NH2+]CCCON)C1CC1 902417219 582603750 /nfs/dbraw/zinc/60/37/50/582603750.db2.gz HFYDDHCRLVLNGM-LLVKDONJSA-N 1 0 198.310 1.601 20 30 ADEDRO C=CCC[C@H](CC)[NH2+]CC1(N)CC1 902416313 582603893 /nfs/dbraw/zinc/60/38/93/582603893.db2.gz MSMBIWQWLLCAEN-JTQLQIEISA-N 1 0 182.311 1.812 20 30 ADEDRO C=CC[C@H](C)[C@H](C)[NH2+]CCCON 902417354 582603908 /nfs/dbraw/zinc/60/39/08/582603908.db2.gz IFZPZPQXLHAEKC-UWVGGRQHSA-N 1 0 186.299 1.457 20 30 ADEDRO C=CCC[C@H]([NH2+]CCCON)C1CC1 902417222 582604043 /nfs/dbraw/zinc/60/40/43/582604043.db2.gz HFYDDHCRLVLNGM-NSHDSACASA-N 1 0 198.310 1.601 20 30 ADEDRO C=CCC[C@H](CC)[NH2+]CCCON 902422796 582604296 /nfs/dbraw/zinc/60/42/96/582604296.db2.gz UWHCLFKIWPXEFZ-JTQLQIEISA-N 1 0 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/nfs/dbraw/zinc/82/16/61/582821661.db2.gz LSMAISKZMPLOKW-UHFFFAOYSA-N 1 0 195.306 1.901 20 30 ADEDRO C#CC[N@H+](C[C@@H]1CCCCO1)C1CC1 763950803 582821749 /nfs/dbraw/zinc/82/17/49/582821749.db2.gz YMGHKFSRQXIIIP-LBPRGKRZSA-N 1 0 193.290 1.653 20 30 ADEDRO C#CCC[NH+]1CCC(CC)(CO)CC1 764484670 582823176 /nfs/dbraw/zinc/82/31/76/582823176.db2.gz JHOPYYZWOUQGKJ-UHFFFAOYSA-N 1 0 195.306 1.494 20 30 ADEDRO C=C(C[NH+](C)C)C(=O)N(C)CC(C)C 764457514 582823318 /nfs/dbraw/zinc/82/33/18/582823318.db2.gz OGWZIXPGPRBAJS-UHFFFAOYSA-N 1 0 198.310 1.219 20 30 ADEDRO C#CC[N@H+](CC1=CCCOC1)C1CC1 764684258 582823842 /nfs/dbraw/zinc/82/38/42/582823842.db2.gz VKBDEOSYTXJWAC-UHFFFAOYSA-N 1 0 191.274 1.431 20 30 ADEDRO CC#CCC[N@H+]1CC[C@@H](OC)C1 764976264 582824467 /nfs/dbraw/zinc/82/44/67/582824467.db2.gz UYENPHDJRQDCQP-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@H+](CC)CCC#CC 764975425 582824885 /nfs/dbraw/zinc/82/48/85/582824885.db2.gz PCZQDTYFIHHAFR-UHFFFAOYSA-N 1 0 149.237 1.355 20 30 ADEDRO 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194.322 1.426 20 30 ADEDRO C#CCN(CC)CC[C@H]1CCC[N@@H+]1C 767414470 582831793 /nfs/dbraw/zinc/83/17/93/582831793.db2.gz KGMJMHXMIYBGLF-GFCCVEGCSA-N 1 0 194.322 1.426 20 30 ADEDRO C[C@H]1CCC[C@@H](C=[NH+]n2cnnc2)C1 768351777 582834599 /nfs/dbraw/zinc/83/45/99/582834599.db2.gz KHJXHYMFARDBLM-VHSXEESVSA-N 1 0 192.266 1.938 20 30 ADEDRO C[C@@H]1CCC[C@H](C=[NH+]n2cnnc2)C1 768351778 582834815 /nfs/dbraw/zinc/83/48/15/582834815.db2.gz KHJXHYMFARDBLM-ZJUUUORDSA-N 1 0 192.266 1.938 20 30 ADEDRO C[C@H]1CCC[C@H](C=[NH+]n2cnnc2)C1 768351776 582835025 /nfs/dbraw/zinc/83/50/25/582835025.db2.gz KHJXHYMFARDBLM-UWVGGRQHSA-N 1 0 192.266 1.938 20 30 ADEDRO C[C@@H]1CCC[C@@H](C=[NH+]n2cnnc2)C1 768351774 582835248 /nfs/dbraw/zinc/83/52/48/582835248.db2.gz KHJXHYMFARDBLM-NXEZZACHSA-N 1 0 192.266 1.938 20 30 ADEDRO CC#CCOC(=O)[C@@H](C(C)C)[NH+](C)C 798847226 582931631 /nfs/dbraw/zinc/93/16/31/582931631.db2.gz IYFXKGAQMPYPLW-SNVBAGLBSA-N 1 0 197.278 1.139 20 30 ADEDRO C=CC[N@H+](Cc1ccnn1C)C(C)C 768547838 582835617 /nfs/dbraw/zinc/83/56/17/582835617.db2.gz RNIWEEZZDAAKCF-UHFFFAOYSA-N 1 0 193.294 1.817 20 30 ADEDRO C#CCC[NH+]1CCC(SC)CC1 300758855 582836166 /nfs/dbraw/zinc/83/61/66/582836166.db2.gz LIHWPPGXWQNSQS-UHFFFAOYSA-N 1 0 183.320 1.837 20 30 ADEDRO C#CC[N@@H+](CC)Cc1cccnc1C 769112110 582836767 /nfs/dbraw/zinc/83/67/67/582836767.db2.gz YJJHTLXFVVZAKQ-UHFFFAOYSA-N 1 0 188.274 1.845 20 30 ADEDRO C#CC[N@@H+](CC)Cc1cccc(O)c1 769112040 582836803 /nfs/dbraw/zinc/83/68/03/582836803.db2.gz WRYMDTYJKYGGRD-UHFFFAOYSA-N 1 0 189.258 1.847 20 30 ADEDRO CC[C@@H]1C[C@@H](C)CCC1N=NC(N)=[NH2+] 769570745 582839819 /nfs/dbraw/zinc/83/98/19/582839819.db2.gz VYOUMSQBVMPERE-JGVFFNPUSA-N 1 0 196.298 1.672 20 30 ADEDRO CC[C@H]1C[C@H](C)CCC1N=NC(N)=[NH2+] 769570746 582839885 /nfs/dbraw/zinc/83/98/85/582839885.db2.gz VYOUMSQBVMPERE-SFYZADRCSA-N 1 0 196.298 1.672 20 30 ADEDRO CC[C@H]1C[C@@H](C)CCC1N=NC(N)=[NH2+] 769570747 582840102 /nfs/dbraw/zinc/84/01/02/582840102.db2.gz VYOUMSQBVMPERE-YUMQZZPRSA-N 1 0 196.298 1.672 20 30 ADEDRO CC[C@@H]1C[C@H](C)CCC1N=NC(N)=[NH2+] 769570730 582840105 /nfs/dbraw/zinc/84/01/05/582840105.db2.gz VYOUMSQBVMPERE-HTQZYQBOSA-N 1 0 196.298 1.672 20 30 ADEDRO C#C[C@H](C)[N@@H+](C)CC(OCC)OCC 769962940 582841214 /nfs/dbraw/zinc/84/12/14/582841214.db2.gz LQLJYBDGXWPBMO-JTQLQIEISA-N 1 0 199.294 1.339 20 30 ADEDRO C#C[C@H](C)[N@H+](C)Cc1ncccc1C 769962009 582841220 /nfs/dbraw/zinc/84/12/20/582841220.db2.gz OGUVRCQJBTXAJJ-NSHDSACASA-N 1 0 188.274 1.844 20 30 ADEDRO C#C[C@@H](C)N(C)CCC[NH+](CC)CC 769963638 582841234 /nfs/dbraw/zinc/84/12/34/582841234.db2.gz ZFYSIHNNKROJLS-GFCCVEGCSA-N 1 0 196.338 1.672 20 30 ADEDRO C#C[C@@H](C)[N@@H+](C)CC(OCC)OCC 769962942 582841280 /nfs/dbraw/zinc/84/12/80/582841280.db2.gz LQLJYBDGXWPBMO-SNVBAGLBSA-N 1 0 199.294 1.339 20 30 ADEDRO C#C[C@@H](C)[N@H+](C)Cc1cnccc1C 769961558 582841362 /nfs/dbraw/zinc/84/13/62/582841362.db2.gz RRUCIOOIMVTIPY-LLVKDONJSA-N 1 0 188.274 1.844 20 30 ADEDRO C#C[C@H](C)[N@H+](C)CCCCCCCO 769962636 582841426 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1.426 20 30 ADEDRO C#C[C@@H](C)[N@@H+](C)CCC(=O)OC(C)C 769961061 582841637 /nfs/dbraw/zinc/84/16/37/582841637.db2.gz OFDPLHXNWOALRT-SNVBAGLBSA-N 1 0 197.278 1.282 20 30 ADEDRO C#CCCC[N@@H+](C)CCN(C)C1CC1 770685204 582842377 /nfs/dbraw/zinc/84/23/77/582842377.db2.gz MBQCKUHQMJWAPK-UHFFFAOYSA-N 1 0 194.322 1.426 20 30 ADEDRO CC(C)CNN=C1CCC[N@H+](C)CC1 771558105 582845873 /nfs/dbraw/zinc/84/58/73/582845873.db2.gz USZQFNXDEXMFBY-UHFFFAOYSA-N 1 0 197.326 1.704 20 30 ADEDRO C=CCCCC(=O)N[C@@H](C)C[NH+](C)C 805427761 582844876 /nfs/dbraw/zinc/84/48/76/582844876.db2.gz MMTMUXXBVQLPMB-JTQLQIEISA-N 1 0 198.310 1.409 20 30 ADEDRO C#CC[N@@H+]1CCCO[C@@H](CC)C1 300760771 582845166 /nfs/dbraw/zinc/84/51/66/582845166.db2.gz MEKBTRVGYFEQMR-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@@H+]1CCCO[C@H](CC)C1 300760772 582845207 /nfs/dbraw/zinc/84/52/07/582845207.db2.gz MEKBTRVGYFEQMR-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CCCC[N@@H+]1CCN(C)[C@@H](C)[C@@H]1C 771463660 582845589 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582894471 /nfs/dbraw/zinc/89/44/71/582894471.db2.gz OTKMBAHWXDPMKI-UHFFFAOYSA-N 1 0 198.269 1.932 20 30 ADEDRO C#CCOC(=O)C[NH+]1[C@H](C)CC[C@H]1C 785739342 582894540 /nfs/dbraw/zinc/89/45/40/582894540.db2.gz XLFLIBIZDPTXFU-NXEZZACHSA-N 1 0 195.262 1.036 20 30 ADEDRO C=CCC[N@@H+](C)CN1C[C@H](C)CC1=O 786102929 582894984 /nfs/dbraw/zinc/89/49/84/582894984.db2.gz YDTVEQYMXIPHDL-SNVBAGLBSA-N 1 0 196.294 1.320 20 30 ADEDRO C=C[C@@H]1CCCC[N@@H+]1CC1OCCO1 785999432 582895144 /nfs/dbraw/zinc/89/51/44/582895144.db2.gz UXHCEPIFANHCJH-SNVBAGLBSA-N 1 0 197.278 1.400 20 30 ADEDRO C=C[C@H]1CCCC[N@@H+]1CC1OCCO1 785999429 582895279 /nfs/dbraw/zinc/89/52/79/582895279.db2.gz UXHCEPIFANHCJH-JTQLQIEISA-N 1 0 197.278 1.400 20 30 ADEDRO C=CCC[N@@H+](C)CN1C[C@@H](C)CC1=O 786102926 582895554 /nfs/dbraw/zinc/89/55/54/582895554.db2.gz YDTVEQYMXIPHDL-JTQLQIEISA-N 1 0 196.294 1.320 20 30 ADEDRO C=CCC[N@@H+](C)Cc1cnc(C)cn1 786446098 582895874 /nfs/dbraw/zinc/89/58/74/582895874.db2.gz RETCQHFWBOVGST-UHFFFAOYSA-N 1 0 191.278 1.793 20 30 ADEDRO C=CCC[N@@H+](C)CC[C@@H]1CCOC1=O 786444292 582896121 /nfs/dbraw/zinc/89/61/21/582896121.db2.gz LJUSBTMQFANRAW-SNVBAGLBSA-N 1 0 197.278 1.448 20 30 ADEDRO C=CCC[N@@H+](C)CC[C@H]1CCOC1=O 786444291 582896312 /nfs/dbraw/zinc/89/63/12/582896312.db2.gz LJUSBTMQFANRAW-JTQLQIEISA-N 1 0 197.278 1.448 20 30 ADEDRO C#CCCC[N@@H+](C)C1CC(OCC)C1 805819337 582897130 /nfs/dbraw/zinc/89/71/30/582897130.db2.gz RZYDTRJEPCUUEA-UHFFFAOYSA-N 1 0 195.306 1.899 20 30 ADEDRO C#CCN1CC[NH+](C(C)(C)CC)CC1 847041784 583161651 /nfs/dbraw/zinc/16/16/51/583161651.db2.gz WMSUKOOWBOXHAT-UHFFFAOYSA-N 1 0 194.322 1.426 20 30 ADEDRO CC(C)(C)CC(N=NC(N)=[NH2+])C1CC1 787151838 582898232 /nfs/dbraw/zinc/89/82/32/582898232.db2.gz MRJUFRWAZRCDOX-UHFFFAOYSA-N 1 0 196.298 1.672 20 30 ADEDRO C=CCC[N@H+]1CC[C@H](C(=O)OC)[C@H]1C 787326129 582898898 /nfs/dbraw/zinc/89/88/98/582898898.db2.gz TYAIFBDDJXAJQH-ZJUUUORDSA-N 1 0 197.278 1.446 20 30 ADEDRO C=CCC[N@H+]1CC[C@H](C(=O)OC)[C@@H]1C 787326127 582898936 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C=CCCCC(=O)NCC[C@H](C)[NH3+] 309008707 697775793 /nfs/dbraw/zinc/77/57/93/697775793.db2.gz QXZRHEPXEYWIOJ-VIFPVBQESA-N 1 0 184.283 1.196 20 30 ADEDRO C#CC[N@H+]1CCCC[C@@H]1COCC 313218535 697776119 /nfs/dbraw/zinc/77/61/19/697776119.db2.gz KCAHXJNWEOAWGN-LLVKDONJSA-N 1 0 181.279 1.511 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1cccc2nccn12 309161628 697776292 /nfs/dbraw/zinc/77/62/92/697776292.db2.gz ZHHCIJUTJRYTRT-JTQLQIEISA-N 1 0 199.257 1.446 20 30 ADEDRO C#CCC[N@H+]1CCCC[C@@H]1COCC 313225861 697776414 /nfs/dbraw/zinc/77/64/14/697776414.db2.gz XJXLKKSCRCIEDL-GFCCVEGCSA-N 1 0 195.306 1.901 20 30 ADEDRO C=CCCCC(=O)N(C)[C@H]1CC[NH2+]C1 309648434 697776463 /nfs/dbraw/zinc/77/64/63/697776463.db2.gz RNGPYWIQCGILAI-JTQLQIEISA-N 1 0 196.294 1.163 20 30 ADEDRO C#C[C@@H](C)[NH2+]Cc1cccc2nccn12 309161629 697776480 /nfs/dbraw/zinc/77/64/80/697776480.db2.gz ZHHCIJUTJRYTRT-SNVBAGLBSA-N 1 0 199.257 1.446 20 30 ADEDRO C#CCC[N@H+]1CCCC[C@H]1COCC 313225864 697776485 /nfs/dbraw/zinc/77/64/85/697776485.db2.gz 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C=CCC[C@H](CO)[NH2+][C@H]1CC[C@@H]1C 321121509 697777784 /nfs/dbraw/zinc/77/77/84/697777784.db2.gz QGGDLRSWQLHMCA-AXFHLTTASA-N 1 0 183.295 1.702 20 30 ADEDRO C=CCC[NH2+]C1CCN(OC)CC1 323526741 697778200 /nfs/dbraw/zinc/77/82/00/697778200.db2.gz VRIYOAAEYVIREX-UHFFFAOYSA-N 1 0 184.283 1.178 20 30 ADEDRO CC[C@@H]([NH2+]CCO[C@H](C)C#N)C1CC1 323870294 697778250 /nfs/dbraw/zinc/77/82/50/697778250.db2.gz LIQGOEOYZJMNHC-MWLCHTKSSA-N 1 0 196.294 1.693 20 30 ADEDRO C#CCCC[NH2+]C1CCN(OC)CC1 323521746 697778278 /nfs/dbraw/zinc/77/82/78/697778278.db2.gz UHOMSBHKZJNKCA-UHFFFAOYSA-N 1 0 196.294 1.015 20 30 ADEDRO C=CCCC[NH2+]C1CCN(OC)CC1 323165579 697778288 /nfs/dbraw/zinc/77/82/88/697778288.db2.gz KKCFRDYXSKAZJW-UHFFFAOYSA-N 1 0 198.310 1.568 20 30 ADEDRO C=CC[C@@H](C)[NH2+]C1CCN(OC)CC1 323042613 697778363 /nfs/dbraw/zinc/77/83/63/697778363.db2.gz AKYIJOJDXSZUQT-SNVBAGLBSA-N 1 0 198.310 1.566 20 30 ADEDRO C=C[C@H](C)[NH2+]C1CCN(OC)CC1 323460652 697778368 /nfs/dbraw/zinc/77/83/68/697778368.db2.gz HGTLVLCGNPMTNH-VIFPVBQESA-N 1 0 184.283 1.176 20 30 ADEDRO C=C[C@@H](C)[NH2+]C1CCN(OC)CC1 323460648 697778395 /nfs/dbraw/zinc/77/83/95/697778395.db2.gz HGTLVLCGNPMTNH-SECBINFHSA-N 1 0 184.283 1.176 20 30 ADEDRO CC[C@H]([NH2+]CCO[C@H](C)C#N)C1CC1 323870293 697778410 /nfs/dbraw/zinc/77/84/10/697778410.db2.gz LIQGOEOYZJMNHC-KOLCDFICSA-N 1 0 196.294 1.693 20 30 ADEDRO CC[C@H]([NH2+]CCO[C@@H](C)C#N)C1CC1 323870295 697778416 /nfs/dbraw/zinc/77/84/16/697778416.db2.gz LIQGOEOYZJMNHC-ONGXEEELSA-N 1 0 196.294 1.693 20 30 ADEDRO C=CCC[NH2+]C1CCN(OCC)CC1 323090085 697778450 /nfs/dbraw/zinc/77/84/50/697778450.db2.gz XTZAAVHZVCBXMF-UHFFFAOYSA-N 1 0 198.310 1.568 20 30 ADEDRO C=C(C)CC[NH2+]C1CCN(OC)CC1 323342512 697778474 /nfs/dbraw/zinc/77/84/74/697778474.db2.gz AOEYZKPWINEIOP-UHFFFAOYSA-N 1 0 198.310 1.568 20 30 ADEDRO CC[C@@H]([NH2+]CCO[C@@H](C)C#N)C1CC1 323870292 697778487 /nfs/dbraw/zinc/77/84/87/697778487.db2.gz LIQGOEOYZJMNHC-GXSJLCMTSA-N 1 0 196.294 1.693 20 30 ADEDRO 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ADEDRO C=C[C@H](CO)[NH2+][C@H]1CC[C@@H]1C1CC1 379377211 697853278 /nfs/dbraw/zinc/85/32/78/697853278.db2.gz WSALQGFQODWMDI-MXWKQRLJSA-N 1 0 181.279 1.312 20 30 ADEDRO C#C[C@@H]([NH2+]CCCF)[C@@H]1CCCO1 379377558 697853344 /nfs/dbraw/zinc/85/33/44/697853344.db2.gz YCQPOPLCSNJRLZ-ZJUUUORDSA-N 1 0 185.242 1.116 20 30 ADEDRO C#C[C@@H]([NH2+]CCCF)[C@H]1CCCO1 379377555 697853346 /nfs/dbraw/zinc/85/33/46/697853346.db2.gz YCQPOPLCSNJRLZ-NXEZZACHSA-N 1 0 185.242 1.116 20 30 ADEDRO C#C[C@H]([NH2+]CCCF)[C@@H]1CCCO1 379377556 697853462 /nfs/dbraw/zinc/85/34/62/697853462.db2.gz YCQPOPLCSNJRLZ-UWVGGRQHSA-N 1 0 185.242 1.116 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@H](C)C1 379378309 697853726 /nfs/dbraw/zinc/85/37/26/697853726.db2.gz AFPZGNOENOCCJD-LLVKDONJSA-N 1 0 182.311 1.589 20 30 ADEDRO C=CCCC[N@@H+]1CCN(C)[C@@H](C)C1 379378313 697853749 /nfs/dbraw/zinc/85/37/49/697853749.db2.gz AFPZGNOENOCCJD-NSHDSACASA-N 1 0 182.311 1.589 20 30 ADEDRO CC(C)CCCC(C)N=NC(N)=[NH2+] 379379953 697856153 /nfs/dbraw/zinc/85/61/53/697856153.db2.gz BLXCYKQULYFWOR-UHFFFAOYSA-N 1 0 184.287 1.672 20 30 ADEDRO C#CC[N@H+](C)CCCCCCCO 379381288 697857215 /nfs/dbraw/zinc/85/72/15/697857215.db2.gz CWLOVKANAYKVPL-UHFFFAOYSA-N 1 0 183.295 1.494 20 30 ADEDRO C#CCOCC[NH2+][C@H]1CCC1(C)C 379380810 697857221 /nfs/dbraw/zinc/85/72/21/697857221.db2.gz CIEWJAGVRMOYQU-JTQLQIEISA-N 1 0 181.279 1.414 20 30 ADEDRO C#CCOCC[NH2+][C@@H]1CCC1(C)C 379380811 697857236 /nfs/dbraw/zinc/85/72/36/697857236.db2.gz CIEWJAGVRMOYQU-SNVBAGLBSA-N 1 0 181.279 1.414 20 30 ADEDRO C=C(C)CNC(=[NH2+])N[C@H](C)CC 379383225 697859247 /nfs/dbraw/zinc/85/92/47/697859247.db2.gz KKVSDPOKZYURLS-MRVPVSSYSA-N 1 0 169.272 1.475 20 30 ADEDRO C=C(C)CNC(=[NH2+])N[C@@H](C)CC 379383226 697859531 /nfs/dbraw/zinc/85/95/31/697859531.db2.gz KKVSDPOKZYURLS-QMMMGPOBSA-N 1 0 169.272 1.475 20 30 ADEDRO C#CC[N@H+](CC1CCC1)[C@@H](C)CO 379384213 697860029 /nfs/dbraw/zinc/86/00/29/697860029.db2.gz NCYVQNGUTPAMDU-JTQLQIEISA-N 1 0 181.279 1.103 20 30 ADEDRO C#CC[N@H+](CC1CCC1)[C@H](C)CO 379384214 697860097 /nfs/dbraw/zinc/86/00/97/697860097.db2.gz NCYVQNGUTPAMDU-SNVBAGLBSA-N 1 0 181.279 1.103 20 30 ADEDRO C#C[C@@H]([NH2+]CCC=C)[C@H]1CCCO1 379384550 697860291 /nfs/dbraw/zinc/86/02/91/697860291.db2.gz OSKSIWHZYZRPFO-GHMZBOCLSA-N 1 0 179.263 1.333 20 30 ADEDRO C#C[C@H]([NH2+]CCC=C)[C@@H]1CCCO1 379384552 697860502 /nfs/dbraw/zinc/86/05/02/697860502.db2.gz OSKSIWHZYZRPFO-QWRGUYRKSA-N 1 0 179.263 1.333 20 30 ADEDRO C#C[C@@H]([NH2+]CCC=C)[C@@H]1CCCO1 379384551 697860584 /nfs/dbraw/zinc/86/05/84/697860584.db2.gz OSKSIWHZYZRPFO-MNOVXSKESA-N 1 0 179.263 1.333 20 30 ADEDRO C#C[C@H]([NH2+]CCC=C)[C@H]1CCCO1 379384553 697860612 /nfs/dbraw/zinc/86/06/12/697860612.db2.gz OSKSIWHZYZRPFO-WDEREUQCSA-N 1 0 179.263 1.333 20 30 ADEDRO C#CCC[NH2+]C(CC)(CC)CCO 379385596 697861524 /nfs/dbraw/zinc/86/15/24/697861524.db2.gz UJYQPWCVDDQCGB-UHFFFAOYSA-N 1 0 183.295 1.541 20 30 ADEDRO C=CCNN=C1CC[N@H+](C)[C@@H](C)C1 379387748 697863043 /nfs/dbraw/zinc/86/30/43/697863043.db2.gz IDGTWVPZLPTSIV-VIFPVBQESA-N 1 0 181.283 1.232 20 30 ADEDRO C=CCNN=C1CC[N@H+](C)[C@H](C)C1 379387747 697863253 /nfs/dbraw/zinc/86/32/53/697863253.db2.gz IDGTWVPZLPTSIV-SECBINFHSA-N 1 0 181.283 1.232 20 30 ADEDRO C=CCOC(=O)[C@H](C(C)C)[NH+](C)C 379388001 697863553 /nfs/dbraw/zinc/86/35/53/697863553.db2.gz IPPBAXTXEXRHNK-VIFPVBQESA-N 1 0 185.267 1.302 20 30 ADEDRO C=CCOC(=O)[C@@H](C(C)C)[NH+](C)C 379388000 697863789 /nfs/dbraw/zinc/86/37/89/697863789.db2.gz IPPBAXTXEXRHNK-SECBINFHSA-N 1 0 185.267 1.302 20 30 ADEDRO C#CCCC[N@@H+](C)CC(C)(C)OC 379388754 697864174 /nfs/dbraw/zinc/86/41/74/697864174.db2.gz KANMOIIQKUSBEQ-UHFFFAOYSA-N 1 0 183.295 1.757 20 30 ADEDRO CC(CCC(C)C)=[NH+]n1cnnc1 379388302 697864245 /nfs/dbraw/zinc/86/42/45/697864245.db2.gz JFRDUMPAHWTTQE-UHFFFAOYSA-N 1 0 180.255 1.938 20 30 ADEDRO C#CC(C)(C)[N@@H+](C)CCCCOC 379389929 697865226 /nfs/dbraw/zinc/86/52/26/697865226.db2.gz MQICHHFFJVNCHM-UHFFFAOYSA-N 1 0 183.295 1.757 20 30 ADEDRO CC(C)C(=[NH+]n1cnnc1)C1CC1 379390145 697865634 /nfs/dbraw/zinc/86/56/34/697865634.db2.gz NBNMIBYNYKASMZ-UHFFFAOYSA-N 1 0 178.239 1.548 20 30 ADEDRO C[C@@]1(C=[NH+]n2cnnc2)CCCS1 379390660 697866148 /nfs/dbraw/zinc/86/61/48/697866148.db2.gz OHNMNVHYBUDGKG-QMMMGPOBSA-N 1 0 196.279 1.398 20 30 ADEDRO C[C@]1(C=[NH+]n2cnnc2)CCCS1 379390659 697866216 /nfs/dbraw/zinc/86/62/16/697866216.db2.gz OHNMNVHYBUDGKG-MRVPVSSYSA-N 1 0 196.279 1.398 20 30 ADEDRO C#CCCC[N@@H+](C)C[C@H]1CCOC1 379391904 697867068 /nfs/dbraw/zinc/86/70/68/697867068.db2.gz QRPGCSTVNAAABT-LLVKDONJSA-N 1 0 181.279 1.368 20 30 ADEDRO C#CCCC[N@@H+](C)C[C@@H]1CCOC1 379391905 697867400 /nfs/dbraw/zinc/86/74/00/697867400.db2.gz QRPGCSTVNAAABT-NSHDSACASA-N 1 0 181.279 1.368 20 30 ADEDRO C#C[C@@H](C)[N@H+](C)CCCSCC#N 379392037 697867701 /nfs/dbraw/zinc/86/77/01/697867701.db2.gz RCJBBXXWTCVMQZ-SNVBAGLBSA-N 1 0 196.319 1.587 20 30 ADEDRO C#C[C@H]([NH2+]CC1CC1)[C@@H]1CCCO1 379392439 697867741 /nfs/dbraw/zinc/86/77/41/697867741.db2.gz RWPMYMHNBBZVGP-QWRGUYRKSA-N 1 0 179.263 1.167 20 30 ADEDRO C#C[C@H](C)[N@@H+](C)CCC(=O)C(C)C 379392390 697867852 /nfs/dbraw/zinc/86/78/52/697867852.db2.gz RUEPBBBRRWHOON-JTQLQIEISA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@@H]([NH2+]CC1CC1)[C@H]1CCCO1 379392437 697867923 /nfs/dbraw/zinc/86/79/23/697867923.db2.gz RWPMYMHNBBZVGP-GHMZBOCLSA-N 1 0 179.263 1.167 20 30 ADEDRO C#C[C@H](C)[N@H+](C)CCCSCC#N 379392036 697867945 /nfs/dbraw/zinc/86/79/45/697867945.db2.gz RCJBBXXWTCVMQZ-JTQLQIEISA-N 1 0 196.319 1.587 20 30 ADEDRO C#CC[N@@H+](C)Cc1ccn(CC)c1 379392310 697867956 /nfs/dbraw/zinc/86/79/56/697867956.db2.gz ROSGUZCARTULRC-UHFFFAOYSA-N 1 0 176.263 1.573 20 30 ADEDRO C#C[C@@H](C)[N@@H+](C)CCC(=O)C(C)C 379392391 697867970 /nfs/dbraw/zinc/86/79/70/697867970.db2.gz RUEPBBBRRWHOON-SNVBAGLBSA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@H]([NH2+]CC1CC1)[C@H]1CCCO1 379392440 697867987 /nfs/dbraw/zinc/86/79/87/697867987.db2.gz RWPMYMHNBBZVGP-WDEREUQCSA-N 1 0 179.263 1.167 20 30 ADEDRO C#C[C@@H]([NH2+]CC1CC1)[C@@H]1CCCO1 379392438 697868001 /nfs/dbraw/zinc/86/80/01/697868001.db2.gz RWPMYMHNBBZVGP-MNOVXSKESA-N 1 0 179.263 1.167 20 30 ADEDRO C#C[C@H]([NH2+]CC(=C)C)[C@@H]1CCCO1 379393681 697868949 /nfs/dbraw/zinc/86/89/49/697868949.db2.gz VIUJRQWKJGPEGG-QWRGUYRKSA-N 1 0 179.263 1.333 20 30 ADEDRO C#C[C@@H]([NH2+]CC(=C)C)[C@@H]1CCCO1 379393680 697868954 /nfs/dbraw/zinc/86/89/54/697868954.db2.gz VIUJRQWKJGPEGG-MNOVXSKESA-N 1 0 179.263 1.333 20 30 ADEDRO C#CC[N@H+](C)CCCOC(C)(C)C 379393135 697868967 /nfs/dbraw/zinc/86/89/67/697868967.db2.gz UAWXMIUYCLWAAD-UHFFFAOYSA-N 1 0 183.295 1.757 20 30 ADEDRO C#C[C@@H]([NH2+]CC(=C)C)[C@H]1CCCO1 379393679 697868995 /nfs/dbraw/zinc/86/89/95/697868995.db2.gz VIUJRQWKJGPEGG-GHMZBOCLSA-N 1 0 179.263 1.333 20 30 ADEDRO C#C[C@H]([NH2+]CC(=C)C)[C@H]1CCCO1 379393682 697869032 /nfs/dbraw/zinc/86/90/32/697869032.db2.gz VIUJRQWKJGPEGG-WDEREUQCSA-N 1 0 179.263 1.333 20 30 ADEDRO C#CC[N@@H+](CCCCOC)C1CC1 379394956 697870445 /nfs/dbraw/zinc/87/04/45/697870445.db2.gz YJVRABYZVQQXIM-UHFFFAOYSA-N 1 0 181.279 1.511 20 30 ADEDRO C#C[C@H](C)[N@@H+](C)CCOCC(C)C 379395586 697870934 /nfs/dbraw/zinc/87/09/34/697870934.db2.gz ZZSXUYBIGKVIPZ-NSHDSACASA-N 1 0 183.295 1.613 20 30 ADEDRO CC(CC[NH+](C)C)=NNCC(F)F 379395723 697870871 /nfs/dbraw/zinc/87/08/71/697870871.db2.gz BVSSCXZJHCELLF-UHFFFAOYSA-N 1 0 193.241 1.169 20 30 ADEDRO C#C[C@@H](C)[N@@H+](C)CCOCC(C)C 379395585 697870958 /nfs/dbraw/zinc/87/09/58/697870958.db2.gz ZZSXUYBIGKVIPZ-LLVKDONJSA-N 1 0 183.295 1.613 20 30 ADEDRO C#CC(C)(C)[N@@H+](C)C[C@H](O)C(C)C 379397433 697872159 /nfs/dbraw/zinc/87/21/59/697872159.db2.gz KMQNHPLLSVMFKL-JTQLQIEISA-N 1 0 183.295 1.347 20 30 ADEDRO C#CC(C)(C)[N@@H+](C)C[C@@H](O)C(C)C 379397434 697872202 /nfs/dbraw/zinc/87/22/02/697872202.db2.gz KMQNHPLLSVMFKL-SNVBAGLBSA-N 1 0 183.295 1.347 20 30 ADEDRO C#C[C@H]([NH2+][C@@H](C)CC)[C@H]1CCCO1 379398139 697872539 /nfs/dbraw/zinc/87/25/39/697872539.db2.gz RRIOMJXIXCFPEA-GARJFASQSA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@H]([NH2+][C@@H](C)CC)[C@@H]1CCCO1 379398138 697872564 /nfs/dbraw/zinc/87/25/64/697872564.db2.gz RRIOMJXIXCFPEA-DCAQKATOSA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@H]([NH2+][C@H](C)CC)[C@H]1CCCO1 379398140 697872575 /nfs/dbraw/zinc/87/25/75/697872575.db2.gz RRIOMJXIXCFPEA-OUAUKWLOSA-N 1 0 181.279 1.555 20 30 ADEDRO C#CC[N@H+](CC)CCCC(=O)CC 379398620 697873238 /nfs/dbraw/zinc/87/32/38/697873238.db2.gz WVHUTIQXSCZDRR-UHFFFAOYSA-N 1 0 181.279 1.701 20 30 ADEDRO C#C[C@H]([NH2+][C@H](C)CC)[C@@H]1CCCO1 379398143 697873308 /nfs/dbraw/zinc/87/33/08/697873308.db2.gz RRIOMJXIXCFPEA-VWYCJHECSA-N 1 0 181.279 1.555 20 30 ADEDRO C#CCCC[N@@H+](C)CC1(O)CCC1 379398142 697873521 /nfs/dbraw/zinc/87/35/21/697873521.db2.gz FJIXZELOBBZMIR-UHFFFAOYSA-N 1 0 181.279 1.247 20 30 ADEDRO CC(CC[NH+](C)C)=NOC1CCC1 379400600 697875012 /nfs/dbraw/zinc/87/50/12/697875012.db2.gz IZMLLDQGAVPVIO-UHFFFAOYSA-N 1 0 184.283 1.883 20 30 ADEDRO CC(C)[C@H](C)[N@H+](C)C[C@H](O)CC#N 379400735 697875573 /nfs/dbraw/zinc/87/55/73/697875573.db2.gz JGRRFPKEQQIGKX-VHSXEESVSA-N 1 0 184.283 1.237 20 30 ADEDRO CC(C)[C@@H](C)[N@H+](C)C[C@H](O)CC#N 379400734 697875678 /nfs/dbraw/zinc/87/56/78/697875678.db2.gz JGRRFPKEQQIGKX-NXEZZACHSA-N 1 0 184.283 1.237 20 30 ADEDRO C=CC[N@H+](C)CCC1OCCCO1 379401019 697875688 /nfs/dbraw/zinc/87/56/88/697875688.db2.gz JUCOKQMRDLSIPI-UHFFFAOYSA-N 1 0 185.267 1.257 20 30 ADEDRO C#CC[N@H+](CC#CC)CCCCF 379402096 697876287 /nfs/dbraw/zinc/87/62/87/697876287.db2.gz MGPHKHHLIADDFU-UHFFFAOYSA-N 1 0 181.254 1.695 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@H]1COC 379402198 697876946 /nfs/dbraw/zinc/87/69/46/697876946.db2.gz MNJXQLBPBKDILV-NSHDSACASA-N 1 0 181.279 1.511 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@@H]1COC 379402197 697877076 /nfs/dbraw/zinc/87/70/76/697877076.db2.gz MNJXQLBPBKDILV-LLVKDONJSA-N 1 0 181.279 1.511 20 30 ADEDRO CC(CC1CCCC1)N=NC(N)=[NH2+] 379403653 697877931 /nfs/dbraw/zinc/87/79/31/697877931.db2.gz 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171.309 1.741 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H]1CCCCO1 384164890 697927832 /nfs/dbraw/zinc/92/78/32/697927832.db2.gz KYZKKSNJDLIRMW-NWDGAFQWSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]Cc1cccnc1 384172246 697927837 /nfs/dbraw/zinc/92/78/37/697927837.db2.gz NDGFFYPRCVPSOZ-GFCCVEGCSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H]1CCCO1 384155340 697927857 /nfs/dbraw/zinc/92/78/57/697927857.db2.gz IEOWIHFCCMXYNU-GHMZBOCLSA-N 1 0 181.279 1.557 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H]1CCCCO1 384164892 697927862 /nfs/dbraw/zinc/92/78/62/697927862.db2.gz KYZKKSNJDLIRMW-VXGBXAGGSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCC[C@H](C)O 384152469 697927874 /nfs/dbraw/zinc/92/78/74/697927874.db2.gz HIWQJEBXCZIHPM-QWRGUYRKSA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCC[C@H](C)O 384152470 697927890 /nfs/dbraw/zinc/92/78/90/697927890.db2.gz HIWQJEBXCZIHPM-WDEREUQCSA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H](C)CO 384167833 697927906 /nfs/dbraw/zinc/92/79/06/697927906.db2.gz LXQJPJHVERTKCE-NXEZZACHSA-N 1 0 169.268 1.006 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCCO 384155333 697927919 /nfs/dbraw/zinc/92/79/19/697927919.db2.gz IEGNNRQGZHVIHE-SNVBAGLBSA-N 1 0 169.268 1.150 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H](O)CC 384156708 697927928 /nfs/dbraw/zinc/92/79/28/697927928.db2.gz IOSZIRJLRRDZSA-NXEZZACHSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCC=C 384162545 697927948 /nfs/dbraw/zinc/92/79/48/697927948.db2.gz KIGOPHWHAJSHCD-JTQLQIEISA-N 1 0 151.253 1.954 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H](C)OC 384162338 697927968 /nfs/dbraw/zinc/92/79/68/697927968.db2.gz KEPPVPHMAVZNTC-ZJUUUORDSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H]1CCCO1 384155342 697927974 /nfs/dbraw/zinc/92/79/74/697927974.db2.gz IEOWIHFCCMXYNU-QWRGUYRKSA-N 1 0 181.279 1.557 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC1(C)COC1 384161855 697927982 /nfs/dbraw/zinc/92/79/82/697927982.db2.gz KCUMYCZEAMYKGL-LLVKDONJSA-N 1 0 181.279 1.414 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCC[C@@H](C)O 384152467 697927989 /nfs/dbraw/zinc/92/79/89/697927989.db2.gz HIWQJEBXCZIHPM-GHMZBOCLSA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+][C@@H](C)CCOC 384151500 697928009 /nfs/dbraw/zinc/92/80/09/697928009.db2.gz HBOXOPMFOSHCEQ-QWRGUYRKSA-N 1 0 183.295 1.803 20 30 ADEDRO C#C[C@](C)(CC)[NH2+][C@H](C)CCOC 384151497 697928022 /nfs/dbraw/zinc/92/80/22/697928022.db2.gz HBOXOPMFOSHCEQ-GHMZBOCLSA-N 1 0 183.295 1.803 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H]1CCCCO1 384164891 697928046 /nfs/dbraw/zinc/92/80/46/697928046.db2.gz KYZKKSNJDLIRMW-RYUDHWBXSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCOCC 384159626 697928051 /nfs/dbraw/zinc/92/80/51/697928051.db2.gz JLUAWYBIPMZVAY-SNVBAGLBSA-N 1 0 169.268 1.414 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H](C)OC 384162335 697928055 /nfs/dbraw/zinc/92/80/55/697928055.db2.gz KEPPVPHMAVZNTC-UWVGGRQHSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC1(C)COC1 384161856 697928063 /nfs/dbraw/zinc/92/80/63/697928063.db2.gz KCUMYCZEAMYKGL-NSHDSACASA-N 1 0 181.279 1.414 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCOCC 384159624 697928069 /nfs/dbraw/zinc/92/80/69/697928069.db2.gz JLUAWYBIPMZVAY-JTQLQIEISA-N 1 0 169.268 1.414 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H]1CCCOC1 384160248 697928071 /nfs/dbraw/zinc/92/80/71/697928071.db2.gz JQPNTPSIXDEOJX-RYUDHWBXSA-N 1 0 195.306 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H](O)CC 384156709 697928080 /nfs/dbraw/zinc/92/80/80/697928080.db2.gz IOSZIRJLRRDZSA-UWVGGRQHSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H](C)CO 384167837 697928096 /nfs/dbraw/zinc/92/80/96/697928096.db2.gz LXQJPJHVERTKCE-VHSXEESVSA-N 1 0 169.268 1.006 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H]1CCCOC1 384160250 697928101 /nfs/dbraw/zinc/92/81/01/697928101.db2.gz JQPNTPSIXDEOJX-VXGBXAGGSA-N 1 0 195.306 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCC[C@@H](C)O 384152468 697928115 /nfs/dbraw/zinc/92/81/15/697928115.db2.gz HIWQJEBXCZIHPM-MNOVXSKESA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCC=C 384162546 697928117 /nfs/dbraw/zinc/92/81/17/697928117.db2.gz KIGOPHWHAJSHCD-SNVBAGLBSA-N 1 0 151.253 1.954 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H](C)OC 384162337 697928119 /nfs/dbraw/zinc/92/81/19/697928119.db2.gz KEPPVPHMAVZNTC-VHSXEESVSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCCO 384155332 697928121 /nfs/dbraw/zinc/92/81/21/697928121.db2.gz IEGNNRQGZHVIHE-JTQLQIEISA-N 1 0 169.268 1.150 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H]1CCCO1 384155341 697928126 /nfs/dbraw/zinc/92/81/26/697928126.db2.gz IEOWIHFCCMXYNU-MNOVXSKESA-N 1 0 181.279 1.557 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H](C)CO 384167836 697928129 /nfs/dbraw/zinc/92/81/29/697928129.db2.gz LXQJPJHVERTKCE-UWVGGRQHSA-N 1 0 169.268 1.006 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H]1CCCO1 384155343 697928132 /nfs/dbraw/zinc/92/81/32/697928132.db2.gz IEOWIHFCCMXYNU-WDEREUQCSA-N 1 0 181.279 1.557 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H](O)CC 384156711 697928138 /nfs/dbraw/zinc/92/81/38/697928138.db2.gz IOSZIRJLRRDZSA-ZJUUUORDSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H](C)CO 384167838 697928139 /nfs/dbraw/zinc/92/81/39/697928139.db2.gz LXQJPJHVERTKCE-ZJUUUORDSA-N 1 0 169.268 1.006 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCSC 384156706 697928143 /nfs/dbraw/zinc/92/81/43/697928143.db2.gz IOSXPQSXJKVNBX-SECBINFHSA-N 1 0 171.309 1.741 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H]1CCCOC1 384160247 697928147 /nfs/dbraw/zinc/92/81/47/697928147.db2.gz JQPNTPSIXDEOJX-NWDGAFQWSA-N 1 0 195.306 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCF 384177099 697928329 /nfs/dbraw/zinc/92/83/29/697928329.db2.gz OPLHLRCFCMVDBA-VIFPVBQESA-N 1 0 157.232 1.738 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]Cc1ccccn1 384181697 697928353 /nfs/dbraw/zinc/92/83/53/697928353.db2.gz QJQVWNGLTLFHKO-GFCCVEGCSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCCCO 384172322 697928373 /nfs/dbraw/zinc/92/83/73/697928373.db2.gz NFKMARXQPMORND-NSHDSACASA-N 1 0 183.295 1.541 20 30 ADEDRO C#CCCC[NH2+][C@@](C)(C#C)CC 384181730 697928420 /nfs/dbraw/zinc/92/84/20/697928420.db2.gz QKVWIGQBFOZNEJ-NSHDSACASA-N 1 0 163.264 1.791 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H](O)C(C)C 384185282 697928507 /nfs/dbraw/zinc/92/85/07/697928507.db2.gz RZVSWYHSEMWORZ-GHMZBOCLSA-N 1 0 183.295 1.395 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H](O)C(C)C 384185284 697928514 /nfs/dbraw/zinc/92/85/14/697928514.db2.gz RZVSWYHSEMWORZ-QWRGUYRKSA-N 1 0 183.295 1.395 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H](O)C(C)(C)C 384177467 697928526 /nfs/dbraw/zinc/92/85/26/697928526.db2.gz ORSDSXFOCWNBLI-PWSUYJOCSA-N 1 0 197.322 1.785 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC[C@@H](C)O 384176557 697928552 /nfs/dbraw/zinc/92/85/52/697928552.db2.gz OKZIDPBHDAELDP-NXEZZACHSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H](O)C(C)(C)C 384177463 697928560 /nfs/dbraw/zinc/92/85/60/697928560.db2.gz ORSDSXFOCWNBLI-CMPLNLGQSA-N 1 0 197.322 1.785 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]Cc1cnc[nH]1 384184067 697928576 /nfs/dbraw/zinc/92/85/76/697928576.db2.gz RLKPBKYCQAFHMG-JTQLQIEISA-N 1 0 177.251 1.301 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@@H](O)C(C)(C)C 384177469 697928595 /nfs/dbraw/zinc/92/85/95/697928595.db2.gz ORSDSXFOCWNBLI-ZYHUDNBSSA-N 1 0 197.322 1.785 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCOC(C)C 384172883 697928599 /nfs/dbraw/zinc/92/85/99/697928599.db2.gz NJZSHIUVMLJOGR-NSHDSACASA-N 1 0 183.295 1.803 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCC(=O)OC 384183699 697928609 /nfs/dbraw/zinc/92/86/09/697928609.db2.gz RGZJPEWHMQBKKX-LLVKDONJSA-N 1 0 197.278 1.331 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCCOC 384179835 697928618 /nfs/dbraw/zinc/92/86/18/697928618.db2.gz PPZIBNXFZJNIHL-NSHDSACASA-N 1 0 183.295 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCC(=O)OC 384183700 697928630 /nfs/dbraw/zinc/92/86/30/697928630.db2.gz RGZJPEWHMQBKKX-NSHDSACASA-N 1 0 197.278 1.331 20 30 ADEDRO C#CCCC[NH2+][C@](C)(C#C)CC 384181729 697928633 /nfs/dbraw/zinc/92/86/33/697928633.db2.gz QKVWIGQBFOZNEJ-LLVKDONJSA-N 1 0 163.264 1.791 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@@H](O)C(C)C 384185283 697928637 /nfs/dbraw/zinc/92/86/37/697928637.db2.gz RZVSWYHSEMWORZ-MNOVXSKESA-N 1 0 183.295 1.395 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCCOC 384179832 697928639 /nfs/dbraw/zinc/92/86/39/697928639.db2.gz PPZIBNXFZJNIHL-LLVKDONJSA-N 1 0 183.295 1.805 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCOC(C)C 384172873 697928642 /nfs/dbraw/zinc/92/86/42/697928642.db2.gz NJZSHIUVMLJOGR-LLVKDONJSA-N 1 0 183.295 1.803 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]Cc1ccccn1 384181698 697928644 /nfs/dbraw/zinc/92/86/44/697928644.db2.gz QJQVWNGLTLFHKO-LBPRGKRZSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC[C@H](C)O 384176559 697928660 /nfs/dbraw/zinc/92/86/60/697928660.db2.gz OKZIDPBHDAELDP-UWVGGRQHSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]Cc1cccnc1 384172250 697928662 /nfs/dbraw/zinc/92/86/62/697928662.db2.gz NDGFFYPRCVPSOZ-LBPRGKRZSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]C[C@H](O)C(C)C 384185285 697928672 /nfs/dbraw/zinc/92/86/72/697928672.db2.gz RZVSWYHSEMWORZ-WDEREUQCSA-N 1 0 183.295 1.395 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC[C@H](C)O 384176560 697928709 /nfs/dbraw/zinc/92/87/09/697928709.db2.gz OKZIDPBHDAELDP-VHSXEESVSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCCCO 384172321 697928715 /nfs/dbraw/zinc/92/87/15/697928715.db2.gz NFKMARXQPMORND-LLVKDONJSA-N 1 0 183.295 1.541 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC[C@@H](C)O 384176561 697928717 /nfs/dbraw/zinc/92/87/17/697928717.db2.gz OKZIDPBHDAELDP-ZJUUUORDSA-N 1 0 169.268 1.149 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]Cc1cnc[nH]1 384184068 697928724 /nfs/dbraw/zinc/92/87/24/697928724.db2.gz RLKPBKYCQAFHMG-SNVBAGLBSA-N 1 0 177.251 1.301 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCF 384177097 697928734 /nfs/dbraw/zinc/92/87/34/697928734.db2.gz OPLHLRCFCMVDBA-SECBINFHSA-N 1 0 157.232 1.738 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]C[C@H](O)C(C)(C)C 384177465 697928736 /nfs/dbraw/zinc/92/87/36/697928736.db2.gz ORSDSXFOCWNBLI-JQWIXIFHSA-N 1 0 197.322 1.785 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC[C@H]1CCCO1 384189893 697928932 /nfs/dbraw/zinc/92/89/32/697928932.db2.gz VATYGXNRXGSRSX-VXGBXAGGSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]Cc1ccncc1 384190258 697928971 /nfs/dbraw/zinc/92/89/71/697928971.db2.gz VDZJNQORAXDETH-LBPRGKRZSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCC#N 384194021 697928987 /nfs/dbraw/zinc/92/89/87/697928987.db2.gz XARAZODOTJQQOH-JTQLQIEISA-N 1 0 164.252 1.682 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC[C@@H]1CCCO1 384189890 697929028 /nfs/dbraw/zinc/92/90/28/697929028.db2.gz VATYGXNRXGSRSX-NWDGAFQWSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCC(=O)OCC 384199644 697929088 /nfs/dbraw/zinc/92/90/88/697929088.db2.gz ZYJATPFDHMBQJO-LLVKDONJSA-N 1 0 197.278 1.331 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCC(C)(C)O 384194376 697929095 /nfs/dbraw/zinc/92/90/95/697929095.db2.gz XHJLPMAMRSKHDB-NSHDSACASA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCC(=O)OCC 384199650 697929104 /nfs/dbraw/zinc/92/91/04/697929104.db2.gz ZYJATPFDHMBQJO-NSHDSACASA-N 1 0 197.278 1.331 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCC(C)(C)O 384194375 697929122 /nfs/dbraw/zinc/92/91/22/697929122.db2.gz XHJLPMAMRSKHDB-LLVKDONJSA-N 1 0 183.295 1.539 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]Cc1ccncc1 384190257 697929164 /nfs/dbraw/zinc/92/91/64/697929164.db2.gz VDZJNQORAXDETH-GFCCVEGCSA-N 1 0 188.274 1.973 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CC1(O)CCCC1 384193466 697929192 /nfs/dbraw/zinc/92/91/92/697929192.db2.gz WTLFNMJHUYXQTC-LLVKDONJSA-N 1 0 195.306 1.683 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCC#N 384194025 697929201 /nfs/dbraw/zinc/92/92/01/697929201.db2.gz XARAZODOTJQQOH-SNVBAGLBSA-N 1 0 164.252 1.682 20 30 ADEDRO C#C[C@](C)(CC)[NH2+]CCCOCC 384197472 697929209 /nfs/dbraw/zinc/92/92/09/697929209.db2.gz YUMZOTRRBZJERR-LLVKDONJSA-N 1 0 183.295 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC1(O)CCCC1 384193467 697929211 /nfs/dbraw/zinc/92/92/11/697929211.db2.gz WTLFNMJHUYXQTC-NSHDSACASA-N 1 0 195.306 1.683 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CCCOCC 384197473 697929215 /nfs/dbraw/zinc/92/92/15/697929215.db2.gz YUMZOTRRBZJERR-NSHDSACASA-N 1 0 183.295 1.805 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC[C@@H]1CCCO1 384189891 697929217 /nfs/dbraw/zinc/92/92/17/697929217.db2.gz VATYGXNRXGSRSX-RYUDHWBXSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+]CC[C@H]1CCCO1 384189888 697929293 /nfs/dbraw/zinc/92/92/93/697929293.db2.gz VATYGXNRXGSRSX-NEPJUHHUSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@](C)(CC)[NH2+][C@H](C)COC 384217131 697929567 /nfs/dbraw/zinc/92/95/67/697929567.db2.gz QZFZOQWFMVIRCZ-NXEZZACHSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@](C)(CC)[NH2+][C@@H](C)COC 384217134 697929572 /nfs/dbraw/zinc/92/95/72/697929572.db2.gz QZFZOQWFMVIRCZ-VHSXEESVSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@@](C)(CC)[NH2+][C@H](C)COC 384217135 697929684 /nfs/dbraw/zinc/92/96/84/697929684.db2.gz QZFZOQWFMVIRCZ-ZJUUUORDSA-N 1 0 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166017416 /nfs/dbraw/zinc/01/74/16/166017416.db2.gz PKMIGKJGQGYYMN-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@@H+](C)[C@@H]1CCSC1 42011956 166017484 /nfs/dbraw/zinc/01/74/84/166017484.db2.gz UXHHIUTZWHVHMR-MRVPVSSYSA-N 1 0 155.266 1.057 20 30 ADEDRO C#CC[N@@H+](C)[C@H]1CCSC1 42011958 166017756 /nfs/dbraw/zinc/01/77/56/166017756.db2.gz UXHHIUTZWHVHMR-QMMMGPOBSA-N 1 0 155.266 1.057 20 30 ADEDRO C#CC[N@H+](C)CCCCCCO 13727786 166017870 /nfs/dbraw/zinc/01/78/70/166017870.db2.gz RPXBJHHJHZRWQG-UHFFFAOYSA-N 1 0 169.268 1.104 20 30 ADEDRO C#CC[N@@H+](C)Cc1ccc(F)cc1 42211319 166018049 /nfs/dbraw/zinc/01/80/49/166018049.db2.gz MSMMCOLHHRDOMZ-UHFFFAOYSA-N 1 0 177.222 1.891 20 30 ADEDRO C#CC[N@@H+](C)C[C@H]1CCCCO1 42371604 166018352 /nfs/dbraw/zinc/01/83/52/166018352.db2.gz PKMIGKJGQGYYMN-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CC[N@@H+](C)[C@@H](C)C(C)(C)C 42253290 166018424 /nfs/dbraw/zinc/01/84/24/166018424.db2.gz WFFCRPVXKIFLIK-VIFPVBQESA-N 1 0 153.269 1.986 20 30 ADEDRO 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20 30 ADEDRO C#CC[NH2+][C@@H](C)c1cnn(CC)c1 44494204 166023793 /nfs/dbraw/zinc/02/37/93/166023793.db2.gz MHAQDYSGAVWBIW-VIFPVBQESA-N 1 0 177.251 1.187 20 30 ADEDRO C#CC[NH2+][C@@H](C)c1ccc(OC)cc1 19875503 166024018 /nfs/dbraw/zinc/02/40/18/166024018.db2.gz BEHDBFPRRAALNA-JTQLQIEISA-N 1 0 189.258 1.979 20 30 ADEDRO C#CC[NH2+][C@@H](C)c1cccc(O)c1 19875564 166024143 /nfs/dbraw/zinc/02/41/43/166024143.db2.gz VDKQPMBOAWOLKW-VIFPVBQESA-N 1 0 175.231 1.676 20 30 ADEDRO C#CC[NH2+][C@@H](C)c1ccc(C#N)cc1 19875454 166024162 /nfs/dbraw/zinc/02/41/62/166024162.db2.gz BDKSVZHADWXQDL-JTQLQIEISA-N 1 0 184.242 1.842 20 30 ADEDRO C#CC[NH2+][C@@H](C)c1cccc(OC)c1 19875509 166024873 /nfs/dbraw/zinc/02/48/73/166024873.db2.gz VCYGHCGVOOPXFN-JTQLQIEISA-N 1 0 189.258 1.979 20 30 ADEDRO C#CC[NH2+][C@@H](C)c1cccc(C#N)c1 37184930 166025082 /nfs/dbraw/zinc/02/50/82/166025082.db2.gz ZVKRYRDQZPDOFV-JTQLQIEISA-N 1 0 184.242 1.842 20 30 ADEDRO C#CC[NH2+][C@H](C)c1cccc(C#N)c1 37184931 166025990 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151.234 1.771 20 30 ADEDRO C#CC[C@](C)([NH3+])CC 95883933 166034261 /nfs/dbraw/zinc/03/42/61/166034261.db2.gz MNMVRMMNJAXQFG-SSDOTTSWSA-N 1 0 111.188 1.137 20 30 ADEDRO C#C[C@H]1CCCC[C@H]1[NH3+] 39251595 166038343 /nfs/dbraw/zinc/03/83/43/166038343.db2.gz GCOGSTNVDOEXPM-JGVFFNPUSA-N 1 0 123.199 1.137 20 30 ADEDRO C#C[C@H]([NH3+])CCCC 79107724 166039289 /nfs/dbraw/zinc/03/92/89/166039289.db2.gz MTETYYPVLVNZCA-ZETCQYMHSA-N 1 0 111.188 1.137 20 30 ADEDRO C=C(C)CC[N@H+]1CC[C@H](O)C[C@@H]1C 306529239 166116191 /nfs/dbraw/zinc/11/61/91/166116191.db2.gz FJIUFHFGIYZSEQ-QWRGUYRKSA-N 1 0 183.295 1.798 20 30 ADEDRO C=C(C)CC[N@@H+]1CCC[C@H](O)C1 168015062 166116222 /nfs/dbraw/zinc/11/62/22/166116222.db2.gz JMXDCLQKRDUEEP-JTQLQIEISA-N 1 0 169.268 1.409 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(C)(C)O 17409091 166116241 /nfs/dbraw/zinc/11/62/41/166116241.db2.gz KXBHIPYOGOCWAA-UHFFFAOYSA-N 1 0 157.257 1.265 20 30 ADEDRO C=C(C)CC[N@@H+]1CCC[C@@H](O)C1 168015170 166116702 /nfs/dbraw/zinc/11/67/02/166116702.db2.gz JMXDCLQKRDUEEP-SNVBAGLBSA-N 1 0 169.268 1.409 20 30 ADEDRO C=C(C)C[N@@H+](C)C(C)(C)CO 17712647 166116751 /nfs/dbraw/zinc/11/67/51/166116751.db2.gz LOLHYVLIPGVVQO-UHFFFAOYSA-N 1 0 157.257 1.265 20 30 ADEDRO C=C(C)CC[NH+]1CCN(C(C)=O)CC1 334434670 166117112 /nfs/dbraw/zinc/11/71/12/166117112.db2.gz NZRSFUYCMSZEJU-UHFFFAOYSA-N 1 0 196.294 1.117 20 30 ADEDRO C=C(C)CC(C)(C)C[NH3+] 59128670 166117430 /nfs/dbraw/zinc/11/74/30/166117430.db2.gz UACFNVIPGQEHBJ-UHFFFAOYSA-N 1 0 127.231 1.938 20 30 ADEDRO C=C(C)C[N@@H+](C)CCC(=O)OCC 50067273 166117564 /nfs/dbraw/zinc/11/75/64/166117564.db2.gz QCJQCOAAYXKEAI-UHFFFAOYSA-N 1 0 185.267 1.448 20 30 ADEDRO C=C(C)C[N@@H+](C)CCC(=O)OC 50067831 166117626 /nfs/dbraw/zinc/11/76/26/166117626.db2.gz LRZFZTUYRZINPY-UHFFFAOYSA-N 1 0 171.240 1.057 20 30 ADEDRO C=C(C)CC[NH+]1CCOCC1 39136800 166117686 /nfs/dbraw/zinc/11/76/86/166117686.db2.gz RRSDZAQMRHNXHM-UHFFFAOYSA-N 1 0 155.241 1.285 20 30 ADEDRO C=C(C)C[NH+]1CCC(C)(O)CC1 87781126 166118440 /nfs/dbraw/zinc/11/84/40/166118440.db2.gz UHURXCIUWNGAQT-UHFFFAOYSA-N 1 0 169.268 1.409 20 30 ADEDRO C=C(C)CN1CCN(CC)C(=O)[C@@H]1C 335720019 166119040 /nfs/dbraw/zinc/11/90/40/166119040.db2.gz GSBCIACSTPEEDJ-JTQLQIEISA-N 1 0 196.294 1.115 20 30 ADEDRO C=C(C)C[N@H+]1CCC[C@@H](CO)[C@H]1C 335176108 166119054 /nfs/dbraw/zinc/11/90/54/166119054.db2.gz FKAOVZVYANGAAB-MNOVXSKESA-N 1 0 183.295 1.655 20 30 ADEDRO C=C(C)C[N@H+]1CCC[C@H](CO)[C@H]1C 335176107 166119169 /nfs/dbraw/zinc/11/91/69/166119169.db2.gz FKAOVZVYANGAAB-GHMZBOCLSA-N 1 0 183.295 1.655 20 30 ADEDRO C=C(C)CN1CC[N@@H+]2CCCC[C@@H]2C1 162055894 166119188 /nfs/dbraw/zinc/11/91/88/166119188.db2.gz KQJDXDPTHJBRRK-GFCCVEGCSA-N 1 0 194.322 1.733 20 30 ADEDRO C=C(C)CNC(=O)C1CC[NH+](C)CC1 335907031 166119208 /nfs/dbraw/zinc/11/92/08/166119208.db2.gz HEHVSHNZGAHMCX-UHFFFAOYSA-N 1 0 196.294 1.021 20 30 ADEDRO C=C(C)C[N@@H+]1CCCC[C@H]1CO 49751452 166119310 /nfs/dbraw/zinc/11/93/10/166119310.db2.gz PPZHBYNRIWLTEY-JTQLQIEISA-N 1 0 169.268 1.409 20 30 ADEDRO C=C(C)C[N@H+]1CCC[C@H](OC)C1 335890535 166119319 /nfs/dbraw/zinc/11/93/19/166119319.db2.gz ZTDVWVFTNUWEHX-JTQLQIEISA-N 1 0 169.268 1.673 20 30 ADEDRO C=C(C)C[N@H+]1C[C@H](C)OC[C@H]1C 335890398 166119370 /nfs/dbraw/zinc/11/93/70/166119370.db2.gz ISPOUHDMORASNB-ZJUUUORDSA-N 1 0 169.268 1.672 20 30 ADEDRO C=C(C)C[N@@H+]1CC[C@](O)(C2CC2)C1 306491936 166119394 /nfs/dbraw/zinc/11/93/94/166119394.db2.gz PFEMALBTDDQUGV-LLVKDONJSA-N 1 0 181.279 1.409 20 30 ADEDRO C=C(C)C[N@H+]1CCC[C@H](CO)[C@@H]1C 335176110 166119438 /nfs/dbraw/zinc/11/94/38/166119438.db2.gz FKAOVZVYANGAAB-WDEREUQCSA-N 1 0 183.295 1.655 20 30 ADEDRO C=C(C)C[N@H+](CCC)CCO 49825424 166119444 /nfs/dbraw/zinc/11/94/44/166119444.db2.gz UJQIEBSLIAXYKJ-UHFFFAOYSA-N 1 0 157.257 1.267 20 30 ADEDRO C=C(C)C[N@@H+]1CCC[C@@H]1CO 50113535 166119451 /nfs/dbraw/zinc/11/94/51/166119451.db2.gz YDQDFSTXTNAWSW-SECBINFHSA-N 1 0 155.241 1.019 20 30 ADEDRO C=C(C)C[N@@H+](CCO)CCCC 49800313 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C=CC[N@@H+](CCO)Cc1ccccc1 49752536 166175868 /nfs/dbraw/zinc/17/58/68/166175868.db2.gz RXRSYHXNKLMPNK-UHFFFAOYSA-N 1 0 191.274 1.667 20 30 ADEDRO C=CCN1CCC[C@@H]1C(=O)OCC 50064387 166176924 /nfs/dbraw/zinc/17/69/24/166176924.db2.gz WGWUZJFZEKZFKQ-SECBINFHSA-N 1 0 183.251 1.200 20 30 ADEDRO C=CC[N@H+]1CCCC[C@@H]1CCO 49801075 166176964 /nfs/dbraw/zinc/17/69/64/166176964.db2.gz OCUXHEKOSGGHKP-SNVBAGLBSA-N 1 0 169.268 1.409 20 30 ADEDRO C=CC[NH+]1CCC(C#N)CC1 32005651 166176983 /nfs/dbraw/zinc/17/69/83/166176983.db2.gz QANCAJYVNCOKPT-UHFFFAOYSA-N 1 0 150.225 1.408 20 30 ADEDRO C=CCN(CC[NH3+])Cc1ccccc1 32008329 166177156 /nfs/dbraw/zinc/17/71/56/166177156.db2.gz MGCLMEOMDTXFHD-UHFFFAOYSA-N 1 0 190.290 1.633 20 30 ADEDRO C=CC[N@H+]1CCC[C@@H](CCO)C1 51896390 166177222 /nfs/dbraw/zinc/17/72/22/166177222.db2.gz VGXINYBQHCHAKX-JTQLQIEISA-N 1 0 169.268 1.267 20 30 ADEDRO C=CC[N@@H+](CCO)CCCC 49800130 166177331 /nfs/dbraw/zinc/17/73/31/166177331.db2.gz OGWBWHXOEMWTFM-UHFFFAOYSA-N 1 0 157.257 1.267 20 30 ADEDRO C=CC[N@H+]1CCCC[C@H]1CCO 49801076 166177714 /nfs/dbraw/zinc/17/77/14/166177714.db2.gz OCUXHEKOSGGHKP-JTQLQIEISA-N 1 0 169.268 1.409 20 30 ADEDRO C=CC[NH+]1CCC(C)(OC)CC1 196678607 166177835 /nfs/dbraw/zinc/17/78/35/166177835.db2.gz ZEUJDEMCYKCNCK-UHFFFAOYSA-N 1 0 169.268 1.673 20 30 ADEDRO C=CCN1CC[NH2+]C[C@H]1C(C)C 82926913 166178264 /nfs/dbraw/zinc/17/82/64/166178264.db2.gz OEEYYTNNBFTJOU-JTQLQIEISA-N 1 0 168.284 1.102 20 30 ADEDRO C=CC[N@@H+]1CC[C@@H]([C@@H]2CCOC2)C1 306332677 166178278 /nfs/dbraw/zinc/17/82/78/166178278.db2.gz RUPCJCZEODTSGG-GHMZBOCLSA-N 1 0 181.279 1.531 20 30 ADEDRO C=CCN1[C@H](C)C[NH+](CC)C[C@H]1C 306289130 166178302 /nfs/dbraw/zinc/17/83/02/166178302.db2.gz NQBVILYLKCSKJI-GHMZBOCLSA-N 1 0 182.311 1.587 20 30 ADEDRO C=CCN1[C@@H](C)C[N@@H+](CC)C[C@H]1C 306289132 166178329 /nfs/dbraw/zinc/17/83/29/166178329.db2.gz NQBVILYLKCSKJI-PHIMTYICSA-N 1 0 182.311 1.587 20 30 ADEDRO C=CC[N@@H+]1CC[C@@H]([C@H]2CCOC2)C1 306332679 166178349 /nfs/dbraw/zinc/17/83/49/166178349.db2.gz RUPCJCZEODTSGG-MNOVXSKESA-N 1 0 181.279 1.531 20 30 ADEDRO C=CC[N@H+]1CC[C@@H](n2cc(C)cn2)C1 335894570 166178493 /nfs/dbraw/zinc/17/84/93/166178493.db2.gz IKSFLAVWDWVFGW-LLVKDONJSA-N 1 0 191.278 1.624 20 30 ADEDRO C=CC[N@@H+]1C[C@H](C)O[C@@H](CC)C1 307741237 166178535 /nfs/dbraw/zinc/17/85/35/166178535.db2.gz INSBLOQKNGGKAR-UWVGGRQHSA-N 1 0 169.268 1.672 20 30 ADEDRO C=CC[N@H+]1C[C@H](C)O[C@H](C)C1 39136807 166178629 /nfs/dbraw/zinc/17/86/29/166178629.db2.gz RFPLPPUXBNRZKC-DTORHVGOSA-N 1 0 155.241 1.282 20 30 ADEDRO C=CC[N@H+]1CC[C@@H](OC)[C@@H](C)C1 334689769 166178691 /nfs/dbraw/zinc/17/86/91/166178691.db2.gz MHRMYHLYMCNUAZ-VHSXEESVSA-N 1 0 169.268 1.529 20 30 ADEDRO C=CC[N@@H+]1CC[C@H]([C@@H]2CCOC2)C1 306332682 166178702 /nfs/dbraw/zinc/17/87/02/166178702.db2.gz RUPCJCZEODTSGG-WDEREUQCSA-N 1 0 181.279 1.531 20 30 ADEDRO C=CC[N@H+]1CCSC[C@@H]1C 306329240 166178947 /nfs/dbraw/zinc/17/89/47/166178947.db2.gz OMAARCVNMGBZEU-QMMMGPOBSA-N 1 0 157.282 1.610 20 30 ADEDRO C=CCN1CC[C@H]([NH+]2CCCC2)[C@H]1C 335101391 166178959 /nfs/dbraw/zinc/17/89/59/166178959.db2.gz ZKDMNFSXWCLKEE-NEPJUHHUSA-N 1 0 194.322 1.731 20 30 ADEDRO C=CC[N@@H+]1C[C@H](C)O[C@H](CC)C1 307741238 166179271 /nfs/dbraw/zinc/17/92/71/166179271.db2.gz INSBLOQKNGGKAR-VHSXEESVSA-N 1 0 169.268 1.672 20 30 ADEDRO C=CC[N@H+]1CC[C@@H](OC)[C@H](C)C1 334689764 166179470 /nfs/dbraw/zinc/17/94/70/166179470.db2.gz MHRMYHLYMCNUAZ-NXEZZACHSA-N 1 0 169.268 1.529 20 30 ADEDRO C=CC[N@H+]1CC[C@H](OC)[C@@H](C)C1 334689767 166179523 /nfs/dbraw/zinc/17/95/23/166179523.db2.gz MHRMYHLYMCNUAZ-UWVGGRQHSA-N 1 0 169.268 1.529 20 30 ADEDRO C=CC[N@@H+]1C[C@@H](C)O[C@H](CC)C1 307741236 166179648 /nfs/dbraw/zinc/17/96/48/166179648.db2.gz INSBLOQKNGGKAR-NXEZZACHSA-N 1 0 169.268 1.672 20 30 ADEDRO C=CC[N@@H+]1CC[C@H]([C@H]2CCOC2)C1 306332681 166179815 /nfs/dbraw/zinc/17/98/15/166179815.db2.gz RUPCJCZEODTSGG-QWRGUYRKSA-N 1 0 181.279 1.531 20 30 ADEDRO C=CC[N@H+]1CCC[C@H](CCO)C1 51896388 166179906 /nfs/dbraw/zinc/17/99/06/166179906.db2.gz VGXINYBQHCHAKX-SNVBAGLBSA-N 1 0 169.268 1.267 20 30 ADEDRO C=CC[N@@H+]1CCO[C@H](C(C)(C)C)C1 306332524 166180031 /nfs/dbraw/zinc/18/00/31/166180031.db2.gz QMECJWLFPGNULB-JTQLQIEISA-N 1 0 183.295 1.919 20 30 ADEDRO C=CCN1CC[C@H]([NH+]2CCCC2)[C@@H]1C 335101393 166180199 /nfs/dbraw/zinc/18/01/99/166180199.db2.gz ZKDMNFSXWCLKEE-RYUDHWBXSA-N 1 0 194.322 1.731 20 30 ADEDRO C=CCN1CC[C@@H]([NH+]2CCCC2)[C@@H]1C 335101392 166180209 /nfs/dbraw/zinc/18/02/09/166180209.db2.gz ZKDMNFSXWCLKEE-NWDGAFQWSA-N 1 0 194.322 1.731 20 30 ADEDRO C=CC[NH+]1CC[C@]2(CCC[N@@H+](C)C2)C1 334461275 166180279 /nfs/dbraw/zinc/18/02/79/166180279.db2.gz VSKVIHCZHGLNAG-LBPRGKRZSA-N 1 0 194.322 1.590 20 30 ADEDRO C=CC[N@@H+]1CCO[C@H]2CCC[C@H]21 306182201 166180311 /nfs/dbraw/zinc/18/03/11/166180311.db2.gz WSUXPLDYCICIJB-ZJUUUORDSA-N 1 0 167.252 1.426 20 30 ADEDRO C=CC[N@H+]1CC[C@H](OC)[C@H](C)C1 334689772 166180396 /nfs/dbraw/zinc/18/03/96/166180396.db2.gz MHRMYHLYMCNUAZ-ZJUUUORDSA-N 1 0 169.268 1.529 20 30 ADEDRO C=CCNC(=[NH2+])NC1CCCC1 52047433 166180510 /nfs/dbraw/zinc/18/05/10/166180510.db2.gz ITTGBZBTKDQTLO-UHFFFAOYSA-N 1 0 167.256 1.229 20 30 ADEDRO C=CCN1CCC[C@H]([NH+](C)C)CC1 306288134 166180550 /nfs/dbraw/zinc/18/05/50/166180550.db2.gz LYRGNCGGNWKUPT-NSHDSACASA-N 1 0 182.311 1.589 20 30 ADEDRO C=CC[N@H+]1CCSC[C@H]1C 306329239 166180621 /nfs/dbraw/zinc/18/06/21/166180621.db2.gz OMAARCVNMGBZEU-MRVPVSSYSA-N 1 0 157.282 1.610 20 30 ADEDRO C=CC[N@H+]1C[C@H](CC)O[C@H](C)C1 307741239 166180693 /nfs/dbraw/zinc/18/06/93/166180693.db2.gz INSBLOQKNGGKAR-ZJUUUORDSA-N 1 0 169.268 1.672 20 30 ADEDRO C=CCN1C[C@H]([NH3+])Cc2ccccc21 70534551 166180762 /nfs/dbraw/zinc/18/07/62/166180762.db2.gz XMROEZKNLPOPNJ-LLVKDONJSA-N 1 0 188.274 1.562 20 30 ADEDRO C=CC[N@@H+]1CCO[C@@H](C(C)(C)C)C1 306332526 166180829 /nfs/dbraw/zinc/18/08/29/166180829.db2.gz QMECJWLFPGNULB-SNVBAGLBSA-N 1 0 183.295 1.919 20 30 ADEDRO C=CCN1CC[C@@H]([NH+]2CCCC2)[C@H]1C 335101394 166180968 /nfs/dbraw/zinc/18/09/68/166180968.db2.gz ZKDMNFSXWCLKEE-VXGBXAGGSA-N 1 0 194.322 1.731 20 30 ADEDRO C=CC[N@H+]1C[C@H](C)OC[C@@H]1C 238464317 166181042 /nfs/dbraw/zinc/18/10/42/166181042.db2.gz XLFQBJZUVNOQDX-IUCAKERBSA-N 1 0 155.241 1.282 20 30 ADEDRO C=CCN1CC[NH2+][C@@H](C(C)C)C1 82925359 166181227 /nfs/dbraw/zinc/18/12/27/166181227.db2.gz NPDNTMJDRVKSSE-SNVBAGLBSA-N 1 0 168.284 1.102 20 30 ADEDRO C=CCNC(=[NH2+])Nc1ccccc1 52047437 166181337 /nfs/dbraw/zinc/18/13/37/166181337.db2.gz VFOSJCUSVYQOKN-UHFFFAOYSA-N 1 0 175.235 1.809 20 30 ADEDRO C=CC[N@@H+]1CCC[C@H](n2ccnn2)C1 335097561 166181367 /nfs/dbraw/zinc/18/13/67/166181367.db2.gz QFSJQCPTJGHXPH-JTQLQIEISA-N 1 0 192.266 1.101 20 30 ADEDRO C=CCN1C[C@@H]([NH3+])Cc2ccccc21 70534552 166181433 /nfs/dbraw/zinc/18/14/33/166181433.db2.gz XMROEZKNLPOPNJ-NSHDSACASA-N 1 0 188.274 1.562 20 30 ADEDRO C=CCN1CC[NH2+]C[C@@H]1C(C)C 82926914 166181438 /nfs/dbraw/zinc/18/14/38/166181438.db2.gz OEEYYTNNBFTJOU-SNVBAGLBSA-N 1 0 168.284 1.102 20 30 ADEDRO C=CCNC(=O)C[NH+]1CCCCCC1 41363199 166182323 /nfs/dbraw/zinc/18/23/23/166182323.db2.gz PDOIIYYPDDCQRK-UHFFFAOYSA-N 1 0 196.294 1.165 20 30 ADEDRO C=CCNC(=O)C[NH+]1CCC(C)CC1 41362411 166182915 /nfs/dbraw/zinc/18/29/15/166182915.db2.gz YCENOFZZKNQRGV-UHFFFAOYSA-N 1 0 196.294 1.021 20 30 ADEDRO C=CCNC(=O)CCCCCC[NH3+] 19432553 166183462 /nfs/dbraw/zinc/18/34/62/166183462.db2.gz RLCVJTUPQJXPHF-UHFFFAOYSA-N 1 0 184.283 1.198 20 30 ADEDRO C=CCNC(=O)CC[C@H]1CCC[NH2+]C1 43588094 166183484 /nfs/dbraw/zinc/18/34/84/166183484.db2.gz RXZKSCUBUQKTAE-SNVBAGLBSA-N 1 0 196.294 1.068 20 30 ADEDRO C=CCNC(=O)CC[C@@H]1CCC[NH2+]C1 43588093 166183876 /nfs/dbraw/zinc/18/38/76/166183876.db2.gz RXZKSCUBUQKTAE-JTQLQIEISA-N 1 0 196.294 1.068 20 30 ADEDRO C=CCNC(=O)CCC1CC[NH2+]CC1 50940600 166183974 /nfs/dbraw/zinc/18/39/74/166183974.db2.gz GZKBLSDCXQWKJY-UHFFFAOYSA-N 1 0 196.294 1.068 20 30 ADEDRO C=CCNC(=O)[C@@H](C)[NH2+]C(C)(C)CC 26516755 166184034 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20 30 ADEDRO C[C@@H](C#N)C[NH2+]C[C@@H]1CCCOC1 38045577 168321310 /nfs/dbraw/zinc/32/13/10/168321310.db2.gz YOOYDFUGKDPJLF-UWVGGRQHSA-N 1 0 182.267 1.162 20 30 ADEDRO C[C@@H](C#N)C[NH2+][C@@H]1CCSC1 54179037 168321505 /nfs/dbraw/zinc/32/15/05/168321505.db2.gz OPOQOSRHNILRDN-JGVFFNPUSA-N 1 0 170.281 1.241 20 30 ADEDRO C[C@@H](C#N)C[NH2+][C@H](C)Cn1cccn1 42539948 168321965 /nfs/dbraw/zinc/32/19/65/168321965.db2.gz AXQJXAUQAYKYNQ-VHSXEESVSA-N 1 0 192.266 1.021 20 30 ADEDRO C[C@@H](C#N)C[NH2+]C[C@H]1CCCOC1 38045579 168322273 /nfs/dbraw/zinc/32/22/73/168322273.db2.gz YOOYDFUGKDPJLF-VHSXEESVSA-N 1 0 182.267 1.162 20 30 ADEDRO C[C@@H](C#N)C[NH2+]C[C@H]1CCC=CO1 54181562 168322419 /nfs/dbraw/zinc/32/24/19/168322419.db2.gz BIHWRQLMCZIGMR-VHSXEESVSA-N 1 0 180.251 1.428 20 30 ADEDRO C[C@@H](C#N)C[NH2+][C@H]1CCSC1 54179041 168322425 /nfs/dbraw/zinc/32/24/25/168322425.db2.gz OPOQOSRHNILRDN-YUMQZZPRSA-N 1 0 170.281 1.241 20 30 ADEDRO C[C@@H](C#N)C[NH2+]C[C@@H]1CCC=CO1 54181558 168322833 /nfs/dbraw/zinc/32/28/33/168322833.db2.gz BIHWRQLMCZIGMR-UWVGGRQHSA-N 1 0 180.251 1.428 20 30 ADEDRO C[C@@H](CC#N)[N@H+](C)CC1CC1 37925560 168332188 /nfs/dbraw/zinc/33/21/88/168332188.db2.gz KCGGRRKKTKKNOE-QMMMGPOBSA-N 1 0 152.241 1.630 20 30 ADEDRO C[C@@H](C1CC1)[N@H+](C)CCC#N 35207501 168332634 /nfs/dbraw/zinc/33/26/34/168332634.db2.gz GVZJGZFZBRLDRM-QMMMGPOBSA-N 1 0 152.241 1.630 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@@H]1CCCCO1 42820210 168332906 /nfs/dbraw/zinc/33/29/06/168332906.db2.gz XNUWBPKCQYTBLP-UWVGGRQHSA-N 1 0 182.267 1.447 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@@H]1CCCOC1 38045656 168333063 /nfs/dbraw/zinc/33/30/63/168333063.db2.gz FRNMNWJWJYPVRJ-UWVGGRQHSA-N 1 0 182.267 1.305 20 30 ADEDRO C[C@@H](CC#N)[NH2+]CC1CC1 37871087 168333281 /nfs/dbraw/zinc/33/32/81/168333281.db2.gz HOTKCFMXRMGHCT-ZETCQYMHSA-N 1 0 138.214 1.288 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@H]1CCCOC1 38045658 168333359 /nfs/dbraw/zinc/33/33/59/168333359.db2.gz FRNMNWJWJYPVRJ-VHSXEESVSA-N 1 0 182.267 1.305 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@@H]1CCCO1 37871285 168333871 /nfs/dbraw/zinc/33/38/71/168333871.db2.gz YOKFSDJLBYJOJM-IUCAKERBSA-N 1 0 168.240 1.057 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@H]1CCCCO1 42820218 168333957 /nfs/dbraw/zinc/33/39/57/168333957.db2.gz XNUWBPKCQYTBLP-VHSXEESVSA-N 1 0 182.267 1.447 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C1CCCC1 37871083 168333970 /nfs/dbraw/zinc/33/39/70/168333970.db2.gz HZKJMBRCPCXXRD-QMMMGPOBSA-N 1 0 152.241 1.821 20 30 ADEDRO C[C@@H](CC#N)[NH2+]C[C@H]1CCCO1 37871287 168334388 /nfs/dbraw/zinc/33/43/88/168334388.db2.gz YOKFSDJLBYJOJM-DTWKUNHWSA-N 1 0 168.240 1.057 20 30 ADEDRO C[C@@H](CC#N)NCC[NH+]1CCCCC1 49575151 168334458 /nfs/dbraw/zinc/33/44/58/168334458.db2.gz MRCZOTGROFLXDR-NSHDSACASA-N 1 0 195.310 1.364 20 30 ADEDRO C[C@@H](CC#N)[NH2+]CC1CCC1 37871383 168334496 /nfs/dbraw/zinc/33/44/96/168334496.db2.gz RJHQMJUYDVDAIY-QMMMGPOBSA-N 1 0 152.241 1.678 20 30 ADEDRO C[C@@H](C[NH+]1CCCCC1)NCCC#N 49501695 168347512 /nfs/dbraw/zinc/34/75/12/168347512.db2.gz RVRYXBPDERWPTF-NSHDSACASA-N 1 0 195.310 1.364 20 30 ADEDRO CSCC[NH2+]Cc1ccc(C#N)o1 135480602 343964196 /nfs/dbraw/zinc/96/41/96/343964196.db2.gz LTNSJMMAHSVSMX-UHFFFAOYSA-N 1 0 196.275 1.604 20 30 ADEDRO C[C@@H](CO)[NH2+]Cc1ccc(C#N)cc1 35603177 168350667 /nfs/dbraw/zinc/35/06/67/168350667.db2.gz HHRFIMOVWDGSQT-VIFPVBQESA-N 1 0 190.246 1.029 20 30 ADEDRO C[C@@H](CO)[NH2+]Cc1cccc(C#N)c1 35603519 168350877 /nfs/dbraw/zinc/35/08/77/168350877.db2.gz WFNIWCOMPDUYOC-VIFPVBQESA-N 1 0 190.246 1.029 20 30 ADEDRO CCOCC[NH2+]Cc1ccc(C#N)o1 135482224 343964200 /nfs/dbraw/zinc/96/42/00/343964200.db2.gz IMPDKYNVVPWAOM-UHFFFAOYSA-N 1 0 194.234 1.277 20 30 ADEDRO C[C@H]1C[C@@H]1C[NH2+]Cc1ccc(C#N)o1 135482061 343964202 /nfs/dbraw/zinc/96/42/02/343964202.db2.gz UOTAWOGKLZZVBQ-DTWKUNHWSA-N 1 0 190.246 1.897 20 30 ADEDRO C[C@@H]1C[C@H]1C[NH2+]Cc1ccc(C#N)o1 135482078 343964204 /nfs/dbraw/zinc/96/42/04/343964204.db2.gz UOTAWOGKLZZVBQ-BDAKNGLRSA-N 1 0 190.246 1.897 20 30 ADEDRO C[C@@H](Cn1cccn1)[NH2+]C[C@@H](C)C#N 42539942 168356045 /nfs/dbraw/zinc/35/60/45/168356045.db2.gz AXQJXAUQAYKYNQ-UWVGGRQHSA-N 1 0 192.266 1.021 20 30 ADEDRO CC1([NH2+]Cc2ccc(C#N)o2)CC1 135486488 343964209 /nfs/dbraw/zinc/96/42/09/343964209.db2.gz QPSUDRAJMKCNGG-UHFFFAOYSA-N 1 0 176.219 1.793 20 30 ADEDRO C[C@@H](Cn1cccn1)[NH2+]CCCC#N 42540461 168356619 /nfs/dbraw/zinc/35/66/19/168356619.db2.gz FNOJCMSIJLPNIK-JTQLQIEISA-N 1 0 192.266 1.165 20 30 ADEDRO COCCC[NH2+]Cc1ccc(C#N)o1 135480007 343964223 /nfs/dbraw/zinc/96/42/23/343964223.db2.gz HMHOYTKRVJWWTF-UHFFFAOYSA-N 1 0 194.234 1.277 20 30 ADEDRO CC[C@@H](CO)[NH2+]Cc1ccc(C#N)o1 135480097 343964260 /nfs/dbraw/zinc/96/42/60/343964260.db2.gz ORYQJWIBNCIEQW-QMMMGPOBSA-N 1 0 194.234 1.012 20 30 ADEDRO C[C@@H]([NH3+])c1ccc(F)c(C#N)c1 75845419 168369864 /nfs/dbraw/zinc/36/98/64/168369864.db2.gz GLURPDBYZSVCJQ-ZCFIWIBFSA-N 1 0 164.183 1.717 20 30 ADEDRO C[C@@H]([NH2+]CCCC#N)C1CC1 35142398 168380329 /nfs/dbraw/zinc/38/03/29/168380329.db2.gz KZRRUVWPTHQHOA-MRVPVSSYSA-N 1 0 152.241 1.678 20 30 ADEDRO C[C@@H]([NH2+]CCC#N)c1ccccc1O 20199560 168380357 /nfs/dbraw/zinc/38/03/57/168380357.db2.gz DJPJFHZJTZBVJJ-SECBINFHSA-N 1 0 190.246 1.956 20 30 ADEDRO C[C@@H]([NH2+]CCO)c1cccc(C#N)c1 37250682 168380384 /nfs/dbraw/zinc/38/03/84/168380384.db2.gz MIQHCQLMTTYNCM-SECBINFHSA-N 1 0 190.246 1.201 20 30 ADEDRO C[C@@H]([NH2+]CCCCC#N)[C@H]1CCCO1 49578408 168380545 /nfs/dbraw/zinc/38/05/45/168380545.db2.gz SCWAUTYECVNBCU-GHMZBOCLSA-N 1 0 196.294 1.837 20 30 ADEDRO C[C@@H](NCC[NH3+])c1cccc(C#N)c1 37713022 168380629 /nfs/dbraw/zinc/38/06/29/168380629.db2.gz WBDWPDRNQBIPLT-SECBINFHSA-N 1 0 189.262 1.168 20 30 ADEDRO C[C@@H]([NH2+]CCC#N)[C@@H]1CCCO1 35735604 168380794 /nfs/dbraw/zinc/38/07/94/168380794.db2.gz RWDQZPMCHLPERX-BDAKNGLRSA-N 1 0 168.240 1.057 20 30 ADEDRO C[C@@H]([NH2+]CCC#N)[C@H]1CCCO1 35735606 168381572 /nfs/dbraw/zinc/38/15/72/168381572.db2.gz RWDQZPMCHLPERX-RKDXNWHRSA-N 1 0 168.240 1.057 20 30 ADEDRO C[C@@H]([NH2+]CCCCC#N)[C@@H]1CCCO1 49578406 168381909 /nfs/dbraw/zinc/38/19/09/168381909.db2.gz SCWAUTYECVNBCU-MNOVXSKESA-N 1 0 196.294 1.837 20 30 ADEDRO C[C@@H]([NH2+]CCO)c1ccc(C#N)cc1 20597091 168381952 /nfs/dbraw/zinc/38/19/52/168381952.db2.gz DYTBJMXKQOUUHI-SECBINFHSA-N 1 0 190.246 1.201 20 30 ADEDRO C[C@@H](NCC[NH3+])c1ccc(C#N)cc1 37712361 168382052 /nfs/dbraw/zinc/38/20/52/168382052.db2.gz WLEHZABBTNAGDH-SECBINFHSA-N 1 0 189.262 1.168 20 30 ADEDRO C[C@@H](O)C[NH2+]Cc1ccc(C#N)cc1 35115121 168395600 /nfs/dbraw/zinc/39/56/00/168395600.db2.gz TZLPDHBUXRPKAR-SECBINFHSA-N 1 0 190.246 1.029 20 30 ADEDRO C[C@@H](O)C[NH2+]Cc1cccc(C#N)c1 35116721 168396039 /nfs/dbraw/zinc/39/60/39/168396039.db2.gz TYYJHWCEKSOSMT-SECBINFHSA-N 1 0 190.246 1.029 20 30 ADEDRO C[C@H](C#N)C[NH2+]C1CCCC1 36667811 168509925 /nfs/dbraw/zinc/50/99/25/168509925.db2.gz KECFQLDQRXYCIX-MRVPVSSYSA-N 1 0 152.241 1.678 20 30 ADEDRO C[C@H](CC#N)[NH2+]C[C@H]1CCCOC1 38045659 168520236 /nfs/dbraw/zinc/52/02/36/168520236.db2.gz FRNMNWJWJYPVRJ-NXEZZACHSA-N 1 0 182.267 1.305 20 30 ADEDRO C[C@H]([NH2+]CCCC#N)C1CC1 35142395 168564660 /nfs/dbraw/zinc/56/46/60/168564660.db2.gz KZRRUVWPTHQHOA-QMMMGPOBSA-N 1 0 152.241 1.678 20 30 ADEDRO C[C@H]([NH2+]CCCCC#N)[C@H]1CCCO1 49578407 168565015 /nfs/dbraw/zinc/56/50/15/168565015.db2.gz SCWAUTYECVNBCU-WDEREUQCSA-N 1 0 196.294 1.837 20 30 ADEDRO C[C@H](O)C[NH2+]Cc1cccc(C#N)c1 35116719 168580807 /nfs/dbraw/zinc/58/08/07/168580807.db2.gz TYYJHWCEKSOSMT-VIFPVBQESA-N 1 0 190.246 1.029 20 30 ADEDRO C[C@H]1C[C@H](S)CC[NH2+]1 59349468 168662421 /nfs/dbraw/zinc/66/24/21/168662421.db2.gz MKRVFBSJMPWKOC-NTSWFWBYSA-N 1 0 131.244 1.057 20 30 ADEDRO Cn1cc(C[NH2+]CCCCC#N)cn1 49578508 169038065 /nfs/dbraw/zinc/03/80/65/169038065.db2.gz DKPBVTNNGHLWKK-UHFFFAOYSA-N 1 0 192.266 1.204 20 30 ADEDRO Cn1cc(C[NH2+]C2CCC2)cc1C#N 232315139 169038335 /nfs/dbraw/zinc/03/83/35/169038335.db2.gz VOMNUJJZICPESL-UHFFFAOYSA-N 1 0 189.262 1.539 20 30 ADEDRO Cn1cc(C[NH2+]C(C)(C)C)cc1C#N 232313661 169038968 /nfs/dbraw/zinc/03/89/68/169038968.db2.gz PEXKADMWNIRMJE-UHFFFAOYSA-N 1 0 191.278 1.785 20 30 ADEDRO N#CC1CC[NH+](CC2CC2)CC1 79840594 169092885 /nfs/dbraw/zinc/09/28/85/169092885.db2.gz XGHUDZWTOSBBHQ-UHFFFAOYSA-N 1 0 164.252 1.632 20 30 ADEDRO N#CCC[C@H]1CCCC[NH2+]1 72231601 169094547 /nfs/dbraw/zinc/09/45/47/169094547.db2.gz JCLLVTBCUGMKAT-MRVPVSSYSA-N 1 0 138.214 1.432 20 30 ADEDRO N#CCC[C@H]1CCC[NH2+]C1 72231546 169094800 /nfs/dbraw/zinc/09/48/00/169094800.db2.gz MXTGVAUYVDCPRS-QMMMGPOBSA-N 1 0 138.214 1.290 20 30 in-vitro ADEDRO N#CCC[C@@H]1CCCC[NH2+]1 72231600 169095601 /nfs/dbraw/zinc/09/56/01/169095601.db2.gz JCLLVTBCUGMKAT-QMMMGPOBSA-N 1 0 138.214 1.432 20 30 ADEDRO N#CCC[C@@H]1CCC[NH2+]C1 72231547 169095918 /nfs/dbraw/zinc/09/59/18/169095918.db2.gz MXTGVAUYVDCPRS-MRVPVSSYSA-N 1 0 138.214 1.290 20 30 in-vitro ADEDRO N#CCN1CC[NH+](C2CCCC2)CC1 47848389 169096933 /nfs/dbraw/zinc/09/69/33/169096933.db2.gz ZDNOCXNJBMAWBG-UHFFFAOYSA-N 1 0 193.294 1.070 20 30 ADEDRO N#CC[C@@H]1CC[C@@H]([NH3+])C1 104586071 169099783 /nfs/dbraw/zinc/09/97/83/169099783.db2.gz MXDKDPXBTLQXNF-NKWVEPMBSA-N 1 0 124.187 1.027 20 30 ADEDRO N#CC[C@@H]1CC[C@H]([NH3+])C1 104586068 169100970 /nfs/dbraw/zinc/10/09/70/169100970.db2.gz MXDKDPXBTLQXNF-BQBZGAKWSA-N 1 0 124.187 1.027 20 30 ADEDRO N#CC[C@H]1CC[C@H]([NH3+])C1 104586072 169102878 /nfs/dbraw/zinc/10/28/78/169102878.db2.gz MXDKDPXBTLQXNF-RQJHMYQMSA-N 1 0 124.187 1.027 20 30 ADEDRO N#C[C@@H]1CCC[C@H]1[NH2+]C1CCOCC1 54825370 169107738 /nfs/dbraw/zinc/10/77/38/169107738.db2.gz IZGRQCCRTPGBDA-GXSJLCMTSA-N 1 0 194.278 1.447 20 30 ADEDRO N#C[C@@H]1CC[C@H]2CCCC[N@@H+]2C1 100288478 169108297 /nfs/dbraw/zinc/10/82/97/169108297.db2.gz BQSDHIMENRTWTN-VHSXEESVSA-N 1 0 164.252 1.774 20 30 ADEDRO N#C[C@@H]1CC[C@@H]2CCCC[N@@H+]2C1 39240989 169108384 /nfs/dbraw/zinc/10/83/84/169108384.db2.gz BQSDHIMENRTWTN-UWVGGRQHSA-N 1 0 164.252 1.774 20 30 ADEDRO N#C[C@@H]1CCC[C@@H]1[NH2+]C1CCOCC1 54825372 169108447 /nfs/dbraw/zinc/10/84/47/169108447.db2.gz IZGRQCCRTPGBDA-ONGXEEELSA-N 1 0 194.278 1.447 20 30 ADEDRO N#C[C@@H]1C[NH2+]C[C@@H]1c1ccccc1 210899582 169108838 /nfs/dbraw/zinc/10/88/38/169108838.db2.gz KYANGXZFVUFMHU-GHMZBOCLSA-N 1 0 172.231 1.513 20 30 ADEDRO N#C[C@@H]1[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 100643747 169110062 /nfs/dbraw/zinc/11/00/62/169110062.db2.gz XHNJNRXGPDUQEV-XYYAHUGASA-N 1 0 198.269 1.888 20 30 ADEDRO N#C[C@H]1CC[C@@H]2CCCC[N@@H+]2C1 39240990 169111725 /nfs/dbraw/zinc/11/17/25/169111725.db2.gz BQSDHIMENRTWTN-ZJUUUORDSA-N 1 0 164.252 1.774 20 30 ADEDRO N#C[C@H]1CCC[C@H]1[NH2+]C1CCOCC1 54825369 169111896 /nfs/dbraw/zinc/11/18/96/169111896.db2.gz IZGRQCCRTPGBDA-MWLCHTKSSA-N 1 0 194.278 1.447 20 30 ADEDRO N#C[C@H]1CC[C@H]2CCCC[N@@H+]2C1 100288479 169112046 /nfs/dbraw/zinc/11/20/46/169112046.db2.gz BQSDHIMENRTWTN-NXEZZACHSA-N 1 0 164.252 1.774 20 30 ADEDRO N#C[C@H]1CCC[C@@H]1[NH2+]C1CCOCC1 54825371 169112349 /nfs/dbraw/zinc/11/23/49/169112349.db2.gz IZGRQCCRTPGBDA-KOLCDFICSA-N 1 0 194.278 1.447 20 30 ADEDRO N#Cc1cc(Cl)cc(C[NH3+])n1 82853328 169117055 /nfs/dbraw/zinc/11/70/55/169117055.db2.gz IGFVSWFKUBESLH-UHFFFAOYSA-N 1 0 167.599 1.065 20 30 ADEDRO N#Cc1cc2c(s1)CCC[C@@H]2[NH3+] 60076381 169118185 /nfs/dbraw/zinc/11/81/85/169118185.db2.gz DOYCFZAGGGGVPJ-QMMMGPOBSA-N 1 0 178.260 1.956 20 30 ADEDRO N#Cc1cc2c(s1)CCC[C@H]2[NH3+] 60076379 169118203 /nfs/dbraw/zinc/11/82/03/169118203.db2.gz DOYCFZAGGGGVPJ-MRVPVSSYSA-N 1 0 178.260 1.956 20 30 ADEDRO N#Cc1ccc(-c2c[nH]c(C[NH3+])n2)cc1 36870960 169120621 /nfs/dbraw/zinc/12/06/21/169120621.db2.gz RNLSMWDJVSCYMY-UHFFFAOYSA-N 1 0 198.229 1.407 20 30 ADEDRO N#Cc1ccc(C[NH2+]CCCO)cc1 20188018 169121070 /nfs/dbraw/zinc/12/10/70/169121070.db2.gz AHQFUHHEFZKTTJ-UHFFFAOYSA-N 1 0 190.246 1.030 20 30 ADEDRO N#Cc1ccc(C[NH3+])cc1Cl 88189776 169121121 /nfs/dbraw/zinc/12/11/21/169121121.db2.gz MIYUHKALQKBPEW-UHFFFAOYSA-N 1 0 166.611 1.670 20 30 in-vitro ADEDRO N#Cc1ccc(C[NH+]2CCCC2)o1 306337917 169121637 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/nfs/dbraw/zinc/31/55/43/169315543.db2.gz BHCNDTJIZUCUSC-KGOFQHAKSA-N 1 0 154.213 1.075 20 30 in-vitro ADEDRO O=CC1CC[NH+](Cc2ccco2)CC1 12370835 169395794 /nfs/dbraw/zinc/39/57/94/169395794.db2.gz WNHAQLLATBSKCQ-UHFFFAOYSA-N 1 0 193.246 1.691 20 30 ADEDRO C=CCC[N@@H+](C)CCOC 142593868 344013557 /nfs/dbraw/zinc/01/35/57/344013557.db2.gz LZERUWWAKPUCCY-UHFFFAOYSA-N 1 0 143.230 1.141 20 30 ADEDRO N#CCCNC[C@@H](O)c1ccccc1 35102032 171004910 /nfs/dbraw/zinc/00/49/10/171004910.db2.gz WTSYORHJCNUJGX-LLVKDONJSA-N 1 0 190.246 1.223 20 30 ADEDRO N#CCCNC[C@H](O)c1ccccc1 35102033 171004962 /nfs/dbraw/zinc/00/49/62/171004962.db2.gz WTSYORHJCNUJGX-NSHDSACASA-N 1 0 190.246 1.223 20 30 ADEDRO S[C@H]1C[NH+]2CCC1CC2 20476489 171039596 /nfs/dbraw/zinc/03/95/96/171039596.db2.gz GITGGQFTECFEHQ-ZETCQYMHSA-N 1 0 143.255 1.010 20 30 ADEDRO N#CCC[NH2+]CCc1ccncc1 37856763 171039658 /nfs/dbraw/zinc/03/96/58/171039658.db2.gz ULCCEUYSSDKKBD-UHFFFAOYSA-N 1 0 175.235 1.127 20 30 ADEDRO C#CCC[N@H+]1CCC[C@H]1C 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/nfs/dbraw/zinc/15/44/99/171154499.db2.gz FPTIRSIZEBDREL-LLVKDONJSA-N 1 0 196.294 1.696 20 30 ADEDRO N#Cc1ccccc1OCC1C[NH2+]C1 118587519 171155618 /nfs/dbraw/zinc/15/56/18/171155618.db2.gz FQMXFYCGFUBTOY-UHFFFAOYSA-N 1 0 188.230 1.156 20 30 ADEDRO CC[NH+](CC)C[C@H]1CCN(CC#N)C1 149088257 344061606 /nfs/dbraw/zinc/06/16/06/344061606.db2.gz VINXMRBEHSLGFQ-LLVKDONJSA-N 1 0 195.310 1.174 20 30 ADEDRO CC#CC[NH2+]C[C@H](O)c1ccccc1 51663170 171159607 /nfs/dbraw/zinc/15/96/07/171159607.db2.gz OXGPZMOOTPVOGM-LBPRGKRZSA-N 1 0 189.258 1.333 20 30 ADEDRO CC#CC[NH2+]C[C@@H](O)c1ccccc1 51663172 171159857 /nfs/dbraw/zinc/15/98/57/171159857.db2.gz OXGPZMOOTPVOGM-GFCCVEGCSA-N 1 0 189.258 1.333 20 30 ADEDRO N#CCC[NH2+]C1(CO)CCCCC1 53097330 171163760 /nfs/dbraw/zinc/16/37/60/171163760.db2.gz RITYAFXENYXFNO-UHFFFAOYSA-N 1 0 182.267 1.185 20 30 ADEDRO N#CCC[N@H+]1CCCC[C@@H]1CCO 19475604 171168061 /nfs/dbraw/zinc/16/80/61/171168061.db2.gz NEMMPYCYZMKUNK-SNVBAGLBSA-N 1 0 182.267 1.137 20 30 ADEDRO 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/nfs/dbraw/zinc/17/33/74/171173374.db2.gz JEFOHNXDNREQRN-JTQLQIEISA-N 1 0 196.294 1.163 20 30 ADEDRO C=CCCC(=O)N(C)C1CC[NH2+]CC1 54400810 171173409 /nfs/dbraw/zinc/17/34/09/171173409.db2.gz APHVNJDDOVMCDQ-UHFFFAOYSA-N 1 0 196.294 1.163 20 30 ADEDRO C#CC[NH+]1CCc2ccccc2CC1 31569699 171183877 /nfs/dbraw/zinc/18/38/77/171183877.db2.gz WXKMKELUXSVHSD-UHFFFAOYSA-N 1 0 185.270 1.720 20 30 ADEDRO N#CCCC[NH+]1CCSCC1 20257272 171190042 /nfs/dbraw/zinc/19/00/42/171190042.db2.gz WUNAYMOAYHZSJC-UHFFFAOYSA-N 1 0 170.281 1.339 20 30 ADEDRO C#CCCN(CCC)CC(=O)OCC 50051962 171192678 /nfs/dbraw/zinc/19/26/78/171192678.db2.gz QJAHMDCTBRLGFN-UHFFFAOYSA-N 1 0 197.278 1.285 20 30 ADEDRO C#CCC[NH2+]C(C)C 49832383 171193004 /nfs/dbraw/zinc/19/30/04/171193004.db2.gz CJRJJMCPNNLVTR-UHFFFAOYSA-N 1 0 111.188 1.008 20 30 ADEDRO CC#CC[NH2+][C@@H]1CCC[C@H]1OC 51663749 171193140 /nfs/dbraw/zinc/19/31/40/171193140.db2.gz XZGPZEYGXAATHT-NXEZZACHSA-N 1 0 167.252 1.167 20 30 ADEDRO CC#CC[NH2+][C@@H](C)c1cccnc1 51663182 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343961662 /nfs/dbraw/zinc/96/16/62/343961662.db2.gz RMOLAOIIMHVNHW-UHFFFAOYSA-N 1 0 153.225 1.259 20 30 ADEDRO C=C(C)C(=O)C[C@H]1CCC[NH2+]1 135408772 343961666 /nfs/dbraw/zinc/96/16/66/343961666.db2.gz ILLLQYXBEIRTMG-MRVPVSSYSA-N 1 0 153.225 1.274 20 30 ADEDRO CC(C)=CC(=O)[C@@H]1CCC[NH2+]1 135401912 343961673 /nfs/dbraw/zinc/96/16/73/343961673.db2.gz WMMFJROHIDFDGE-QMMMGPOBSA-N 1 0 153.225 1.274 20 30 ADEDRO C=C(C)C(=O)[C@H]1CCCC[NH2+]1 135402087 343961674 /nfs/dbraw/zinc/96/16/74/343961674.db2.gz GJXZZNOZSGTPHS-MRVPVSSYSA-N 1 0 153.225 1.274 20 30 ADEDRO C=CC(=O)[C@H]1CCC[C@@H]([NH3+])C1 135413081 343961886 /nfs/dbraw/zinc/96/18/86/343961886.db2.gz POVIFOMMGKJTIV-JGVFFNPUSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@@H]1CCC[C@H]([NH3+])C1 135413027 343961978 /nfs/dbraw/zinc/96/19/78/343961978.db2.gz POVIFOMMGKJTIV-SFYZADRCSA-N 1 0 153.225 1.259 20 30 ADEDRO C=CC(=O)[C@@]1(C)CCC[NH2+]C1 135413326 343961997 /nfs/dbraw/zinc/96/19/97/343961997.db2.gz SOSTUOVMOAFNCS-VIFPVBQESA-N 1 0 153.225 1.131 20 30 ADEDRO C=CC(=O)CC1([NH3+])CCCC1 135417783 343962016 /nfs/dbraw/zinc/96/20/16/343962016.db2.gz DTKDIVLMAHGBJM-UHFFFAOYSA-N 1 0 153.225 1.403 20 30 ADEDRO CC(C)=CC(=O)[C@@H]1CC[NH2+]C1 135412798 343962021 /nfs/dbraw/zinc/96/20/21/343962021.db2.gz CXXPXVQEGFJOEX-MRVPVSSYSA-N 1 0 153.225 1.131 20 30 ADEDRO C=C(C)C(=O)[C@@]1(C)CC[NH2+]C1 135413626 343962124 /nfs/dbraw/zinc/96/21/24/343962124.db2.gz OGWFFOFKGDSUDY-VIFPVBQESA-N 1 0 153.225 1.131 20 30 ADEDRO C=CC(=O)[C@H]1CCC[C@H]([NH3+])C1 135413047 343962134 /nfs/dbraw/zinc/96/21/34/343962134.db2.gz POVIFOMMGKJTIV-YUMQZZPRSA-N 1 0 153.225 1.259 20 30 ADEDRO C=C(C)C(=O)[C@]1(C)CC[NH2+]C1 135413608 343962151 /nfs/dbraw/zinc/96/21/51/343962151.db2.gz OGWFFOFKGDSUDY-SECBINFHSA-N 1 0 153.225 1.131 20 30 ADEDRO C=CC(=O)C[C@H]1CCC[NH2+]C1 135410807 343962158 /nfs/dbraw/zinc/96/21/58/343962158.db2.gz XVJOGFSIZQDYHW-MRVPVSSYSA-N 1 0 153.225 1.131 20 30 ADEDRO CC(C)=CC(=O)C1([NH3+])CC1 135416943 343962174 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151.209 1.035 20 30 ADEDRO C=C(C)C(=O)[C@H]1CCC[C@@H]1[NH3+] 135418977 343962467 /nfs/dbraw/zinc/96/24/67/343962467.db2.gz JTWAHPGISMPZLI-YUMQZZPRSA-N 1 0 153.225 1.259 20 30 ADEDRO C=C(C)C(=O)C[C@H]1CC[NH2+]C1 135420843 343962470 /nfs/dbraw/zinc/96/24/70/343962470.db2.gz HLTHEARIVAJYIB-MRVPVSSYSA-N 1 0 153.225 1.131 20 30 ADEDRO C=C(C)C(=O)C1=CC[C@H]([NH3+])C1 135421915 343962494 /nfs/dbraw/zinc/96/24/94/343962494.db2.gz GDCCTJBWPQLIPC-YUMQZZPRSA-N 1 0 151.209 1.035 20 30 ADEDRO C=C(C)C(=O)C1=CC[C@H]([NH3+])C1 135421935 343962512 /nfs/dbraw/zinc/96/25/12/343962512.db2.gz GDCCTJBWPQLIPC-SFYZADRCSA-N 1 0 151.209 1.035 20 30 ADEDRO C=CC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 135421247 343962533 /nfs/dbraw/zinc/96/25/33/343962533.db2.gz KCMQDNSDCKITEM-HTQZYQBOSA-N 1 0 153.225 1.117 20 30 ADEDRO C=CC(=O)[C@H]1CCCC[C@@H]1[NH3+] 135418544 343962541 /nfs/dbraw/zinc/96/25/41/343962541.db2.gz HQXYUKGTDBLAOJ-YUMQZZPRSA-N 1 0 153.225 1.259 20 30 ADEDRO C=C(C)C(=O)[C@H]1CC[NH2+][C@H]1C 135426107 343962691 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/nfs/dbraw/zinc/27/98/47/344279847.db2.gz LDLKMUVXIOSMEL-CIUDSAMLSA-N 1 0 169.293 1.492 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H]1CS[C@@H](C)C1 166354200 344279920 /nfs/dbraw/zinc/27/99/20/344279920.db2.gz LDLKMUVXIOSMEL-XHNCKOQMSA-N 1 0 169.293 1.492 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H]1CS[C@H](C)C1 166354089 344280174 /nfs/dbraw/zinc/28/01/74/344280174.db2.gz LDLKMUVXIOSMEL-DJLDLDEBSA-N 1 0 169.293 1.492 20 30 ADEDRO C#C[C@H](C)[NH2+][C@@H]1CS[C@H](C)C1 166353862 344280215 /nfs/dbraw/zinc/28/02/15/344280215.db2.gz LDLKMUVXIOSMEL-YIZRAAEISA-N 1 0 169.293 1.492 20 30 ADEDRO C#C[C@@H](C)[NH2+][C@@H]1CCSC1 166369410 344280379 /nfs/dbraw/zinc/28/03/79/344280379.db2.gz RCVDNPYMHVJICR-HTQZYQBOSA-N 1 0 155.266 1.103 20 30 ADEDRO C#C[C@@H](C)[NH2+]C1Cc2ccccc2C1 166370958 344280411 /nfs/dbraw/zinc/28/04/11/344280411.db2.gz BTRLPTNDVLEHFE-SNVBAGLBSA-N 1 0 185.270 1.765 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H]1CC[C@H](C)C1 166374743 344280415 /nfs/dbraw/zinc/28/04/15/344280415.db2.gz 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/nfs/dbraw/zinc/28/30/29/344283029.db2.gz COLTWAVEWZJYAT-SNVBAGLBSA-N 1 0 174.247 1.501 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1cnccc1C 166487431 344283128 /nfs/dbraw/zinc/28/31/28/344283128.db2.gz COLTWAVEWZJYAT-JTQLQIEISA-N 1 0 174.247 1.501 20 30 ADEDRO CC1CC([NH2+]CCCC#N)C1 166651619 344286516 /nfs/dbraw/zinc/28/65/16/344286516.db2.gz IVPWWWYQSBTDHS-UHFFFAOYSA-N 1 0 152.241 1.678 20 30 ADEDRO C[C@@H]1C[C@@H]1C[NH2+]CCCCC#N 166897594 344292045 /nfs/dbraw/zinc/29/20/45/344292045.db2.gz MSEQOMAJUSSVTC-NXEZZACHSA-N 1 0 166.268 1.926 20 30 ADEDRO C[C@H]1C[C@H]1C[NH2+]CCCCC#N 166897927 344292052 /nfs/dbraw/zinc/29/20/52/344292052.db2.gz MSEQOMAJUSSVTC-UWVGGRQHSA-N 1 0 166.268 1.926 20 30 ADEDRO C[C@@H]1C[C@H]1C[NH2+]CCCCC#N 166897817 344292113 /nfs/dbraw/zinc/29/21/13/344292113.db2.gz MSEQOMAJUSSVTC-ZJUUUORDSA-N 1 0 166.268 1.926 20 30 ADEDRO C[C@H]1C[C@@H]1C[NH2+]CCCCC#N 166897701 344292232 /nfs/dbraw/zinc/29/22/32/344292232.db2.gz MSEQOMAJUSSVTC-VHSXEESVSA-N 1 0 166.268 1.926 20 30 ADEDRO CC[C@H](CC#N)[NH2+]C[C@@H]1C[C@@H]1C 166934261 344293272 /nfs/dbraw/zinc/29/32/72/344293272.db2.gz ATEOUTHIOMQFCS-LPEHRKFASA-N 1 0 166.268 1.924 20 30 ADEDRO C[C@@H]1C[C@@H]1C[NH2+]CCCC#N 166963386 344293636 /nfs/dbraw/zinc/29/36/36/344293636.db2.gz KCLVXTWCBQYIBI-RKDXNWHRSA-N 1 0 152.241 1.536 20 30 ADEDRO C[C@H]1C[C@H]1C[NH2+]CCCC#N 166963716 344293741 /nfs/dbraw/zinc/29/37/41/344293741.db2.gz KCLVXTWCBQYIBI-IUCAKERBSA-N 1 0 152.241 1.536 20 30 ADEDRO C[C@H]1C[C@@H]1C[NH2+]CCCC#N 166963493 344293748 /nfs/dbraw/zinc/29/37/48/344293748.db2.gz KCLVXTWCBQYIBI-DTWKUNHWSA-N 1 0 152.241 1.536 20 30 ADEDRO C[C@@H]1C[C@H]1C[NH2+]CCCC#N 166963610 344293770 /nfs/dbraw/zinc/29/37/70/344293770.db2.gz KCLVXTWCBQYIBI-BDAKNGLRSA-N 1 0 152.241 1.536 20 30 ADEDRO C[C@@H]1C[C@@H]1C[NH2+]CC1(CC#N)CC1 166991353 344294390 /nfs/dbraw/zinc/29/43/90/344294390.db2.gz XVJJECJAXDCIEC-NXEZZACHSA-N 1 0 178.279 1.926 20 30 ADEDRO C[C@@H]1C[C@H]1C[NH2+]CC1(CC#N)CC1 166991551 344294403 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/nfs/dbraw/zinc/48/89/59/344488959.db2.gz NXCVEMIRCBJVIB-UHFFFAOYSA-N 1 0 182.311 1.590 20 30 ADEDRO CC[C@H](CC#N)NC[C@H]1CCC[N@@H+]1C 226057273 344491523 /nfs/dbraw/zinc/49/15/23/344491523.db2.gz KDNVKGAVLTVYMB-GHMZBOCLSA-N 1 0 195.310 1.362 20 30 ADEDRO CC[C@@H](CC#N)NC[C@H]1CCC[N@@H+]1C 226057262 344491567 /nfs/dbraw/zinc/49/15/67/344491567.db2.gz KDNVKGAVLTVYMB-WDEREUQCSA-N 1 0 195.310 1.362 20 30 ADEDRO CC(C)(C)C[C@H](O)C[NH2+]CCC#N 226097166 344492529 /nfs/dbraw/zinc/49/25/29/344492529.db2.gz PLRMWXNDQBKRHF-VIFPVBQESA-N 1 0 184.283 1.287 20 30 ADEDRO CC(C)(C)C[C@@H](O)C[NH2+]CCC#N 226097155 344492697 /nfs/dbraw/zinc/49/26/97/344492697.db2.gz PLRMWXNDQBKRHF-SECBINFHSA-N 1 0 184.283 1.287 20 30 ADEDRO C[C@@]1(O)CC[N@H+](CCCCC#N)C1 226207740 344494856 /nfs/dbraw/zinc/49/48/56/344494856.db2.gz USLVXWQPDJNHPV-SNVBAGLBSA-N 1 0 182.267 1.137 20 30 ADEDRO C[C@]1(O)CC[N@H+](CCCCC#N)C1 226207748 344495264 /nfs/dbraw/zinc/49/52/64/344495264.db2.gz USLVXWQPDJNHPV-JTQLQIEISA-N 1 0 182.267 1.137 20 30 ADEDRO C[C@H](C#N)C[N@H+](C)[C@@H]1CCCC[C@H]1O 226243141 344496162 /nfs/dbraw/zinc/49/61/62/344496162.db2.gz HSPBXEWAANKLTH-GMTAPVOTSA-N 1 0 196.294 1.381 20 30 ADEDRO C[C@@H](C#N)C[N@H+](C)[C@@H]1CCCC[C@H]1O 226243133 344496172 /nfs/dbraw/zinc/49/61/72/344496172.db2.gz HSPBXEWAANKLTH-HBNTYKKESA-N 1 0 196.294 1.381 20 30 ADEDRO CC[N@H+](CCC#N)[C@@H]1CCCC[C@H]1O 226243083 344496186 /nfs/dbraw/zinc/49/61/86/344496186.db2.gz BIGFPIQCUQPDLN-GHMZBOCLSA-N 1 0 196.294 1.525 20 30 ADEDRO N#CCCC[NH2+]C[C@@H]1CCSC1 226387219 344501101 /nfs/dbraw/zinc/50/11/01/344501101.db2.gz PGQAYBARMDPYGA-VIFPVBQESA-N 1 0 184.308 1.633 20 30 ADEDRO CC1(C[NH2+]CCCC#N)CC1 226387227 344501228 /nfs/dbraw/zinc/50/12/28/344501228.db2.gz NZVKGPHWTJXYCK-UHFFFAOYSA-N 1 0 152.241 1.680 20 30 ADEDRO N#CCCC[NH2+]C[C@H]1CCSC1 226387224 344501403 /nfs/dbraw/zinc/50/14/03/344501403.db2.gz PGQAYBARMDPYGA-SECBINFHSA-N 1 0 184.308 1.633 20 30 ADEDRO C[C@@H](C#N)C[NH2+]CC1(C)CC1 226403053 344501623 /nfs/dbraw/zinc/50/16/23/344501623.db2.gz BSHGEBPTGJJQNW-QMMMGPOBSA-N 1 0 152.241 1.536 20 30 ADEDRO C[C@H](C#N)C[NH2+]CC1(C)CC1 226403060 344501764 /nfs/dbraw/zinc/50/17/64/344501764.db2.gz BSHGEBPTGJJQNW-MRVPVSSYSA-N 1 0 152.241 1.536 20 30 ADEDRO C=CCC(=O)[C@@]1(C)CCC[NH2+]1 226488850 344504698 /nfs/dbraw/zinc/50/46/98/344504698.db2.gz MSSUMLSQIGUSNS-SECBINFHSA-N 1 0 153.225 1.274 20 30 ADEDRO COC[C@@H]1CCC[N@H+](CCCC#N)C1 226562769 344506747 /nfs/dbraw/zinc/50/67/47/344506747.db2.gz YHPQQOSQLIPEJN-LLVKDONJSA-N 1 0 196.294 1.649 20 30 ADEDRO CC[C@H](CC#N)[NH2+][C@@H]1CCO[C@@H](C)C1 226595517 344507669 /nfs/dbraw/zinc/50/76/69/344507669.db2.gz MEOWFOOKRFOOQV-HBNTYKKESA-N 1 0 196.294 1.836 20 30 ADEDRO CC[C@H](CC#N)[NH2+][C@H]1CCO[C@@H](C)C1 226595528 344507706 /nfs/dbraw/zinc/50/77/06/344507706.db2.gz MEOWFOOKRFOOQV-AXFHLTTASA-N 1 0 196.294 1.836 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@H]1CCO[C@@H](C)C1 226595460 344507737 /nfs/dbraw/zinc/50/77/37/344507737.db2.gz UOTFOAOBXMDNEU-UTLUCORTSA-N 1 0 182.267 1.303 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@@H]1CCO[C@@H](C)C1 226595450 344507752 /nfs/dbraw/zinc/50/77/52/344507752.db2.gz UOTFOAOBXMDNEU-KXUCPTDWSA-N 1 0 182.267 1.303 20 30 ADEDRO C=CC[NH2+][C@H](CCO)C(C)(C)C 226670235 344509613 /nfs/dbraw/zinc/50/96/13/344509613.db2.gz DNZGZPJFWVHRLC-SECBINFHSA-N 1 0 171.284 1.559 20 30 ADEDRO C=C(C)C[NH2+][C@@H](CCO)C(C)(C)C 226670166 344509632 /nfs/dbraw/zinc/50/96/32/344509632.db2.gz JBIOEHSQQGKSEO-JTQLQIEISA-N 1 0 185.311 1.949 20 30 ADEDRO C=C(C)C[NH2+][C@H](CCO)C(C)(C)C 226670173 344509634 /nfs/dbraw/zinc/50/96/34/344509634.db2.gz JBIOEHSQQGKSEO-SNVBAGLBSA-N 1 0 185.311 1.949 20 30 ADEDRO C=CC[NH2+][C@@H](CCO)C(C)(C)C 226670229 344509682 /nfs/dbraw/zinc/50/96/82/344509682.db2.gz DNZGZPJFWVHRLC-VIFPVBQESA-N 1 0 171.284 1.559 20 30 ADEDRO CC(C)(C)[C@H](CCO)[NH2+]CCCC#N 226670704 344510007 /nfs/dbraw/zinc/51/00/07/344510007.db2.gz VTGJXVLJDLTJFA-JTQLQIEISA-N 1 0 198.310 1.677 20 30 ADEDRO C[C@H](C#N)CN[C@H]1CC[N@H+](C)[C@@H](C)C1 226830677 344514789 /nfs/dbraw/zinc/51/47/89/344514789.db2.gz YBGGTNCHVQFKPT-VWYCJHECSA-N 1 0 195.310 1.218 20 30 ADEDRO C[C@@H]1CC[N@H+](CCCCC#N)[C@@H]1CO 227008129 344519102 /nfs/dbraw/zinc/51/91/02/344519102.db2.gz YEMYXYJCLPPLNN-GHMZBOCLSA-N 1 0 196.294 1.383 20 30 ADEDRO C[C@H]1CC[N@H+](CCCCC#N)[C@@H]1CO 227008135 344519322 /nfs/dbraw/zinc/51/93/22/344519322.db2.gz YEMYXYJCLPPLNN-WDEREUQCSA-N 1 0 196.294 1.383 20 30 ADEDRO CC[C@H](CC#N)[NH2+]C[C@H]1CC[C@@H](C)O1 227030978 344519799 /nfs/dbraw/zinc/51/97/99/344519799.db2.gz UJASLGQGQAYBNR-GMTAPVOTSA-N 1 0 196.294 1.836 20 30 ADEDRO CC[C@H](CC#N)[NH2+]C[C@@H]1CC[C@@H](C)O1 227030960 344519913 /nfs/dbraw/zinc/51/99/13/344519913.db2.gz UJASLGQGQAYBNR-MXWKQRLJSA-N 1 0 196.294 1.836 20 30 ADEDRO C#CC[NH2+][C@@H]1[C@@H]2CCO[C@H]2C1(C)C 227059339 344520890 /nfs/dbraw/zinc/52/08/90/344520890.db2.gz LVYHYHOQAJTEIJ-IVZWLZJFSA-N 1 0 179.263 1.023 20 30 ADEDRO C#CC[NH2+][C@@H]1[C@H]2CCO[C@H]2C1(C)C 227059349 344520974 /nfs/dbraw/zinc/52/09/74/344520974.db2.gz LVYHYHOQAJTEIJ-OPRDCNLKSA-N 1 0 179.263 1.023 20 30 ADEDRO CC1(C)[C@H]([NH2+]CCC#N)[C@H]2CCO[C@H]21 227063580 344521019 /nfs/dbraw/zinc/52/10/19/344521019.db2.gz BGBKFZVKBQUZDX-OPRDCNLKSA-N 1 0 194.278 1.303 20 30 ADEDRO CC1(C)[C@H]([NH2+]CCC#N)[C@@H]2CCO[C@H]21 227063566 344521047 /nfs/dbraw/zinc/52/10/47/344521047.db2.gz BGBKFZVKBQUZDX-IVZWLZJFSA-N 1 0 194.278 1.303 20 30 ADEDRO C[N@@H+](CCCCC#N)CCCCCO 227063031 344521164 /nfs/dbraw/zinc/52/11/64/344521164.db2.gz DDMMDUVJDOUBBN-UHFFFAOYSA-N 1 0 198.310 1.775 20 30 ADEDRO C=C(Cl)CN1CC[C@@H]([NH3+])[C@@H](C)C1 227070865 344521681 /nfs/dbraw/zinc/52/16/81/344521681.db2.gz LGILXAHVZJTKHN-IONNQARKSA-N 1 0 188.702 1.408 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@H]1CC[C@@H](C)C1 227203119 344524970 /nfs/dbraw/zinc/52/49/70/344524970.db2.gz GIRYRQXLPJZUGP-BBBLOLIVSA-N 1 0 166.268 1.924 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@@H]1CC[C@@H](C)C1 227203114 344525010 /nfs/dbraw/zinc/52/50/10/344525010.db2.gz GIRYRQXLPJZUGP-OPRDCNLKSA-N 1 0 166.268 1.924 20 30 ADEDRO CCC[C@@H](CCO)C[NH2+]CCC#N 227447549 344530931 /nfs/dbraw/zinc/53/09/31/344530931.db2.gz LAXFEGXUEYYWFR-JTQLQIEISA-N 1 0 184.283 1.288 20 30 ADEDRO CCC[C@H](CCO)C[NH2+]CCC#N 227447557 344531025 /nfs/dbraw/zinc/53/10/25/344531025.db2.gz LAXFEGXUEYYWFR-SNVBAGLBSA-N 1 0 184.283 1.288 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@H]1CS[C@@H](C)C1 227505826 344532791 /nfs/dbraw/zinc/53/27/91/344532791.db2.gz IXMFNUIHPQJJNN-HRDYMLBCSA-N 1 0 184.308 1.630 20 30 ADEDRO C=CCCC[NH2+]C1(CO)CCOCC1 227528148 344533480 /nfs/dbraw/zinc/53/34/80/344533480.db2.gz NBDNRTXZJMYBFA-UHFFFAOYSA-N 1 0 199.294 1.084 20 30 ADEDRO N#CCC[NH2+]C[C@@H]1CCC[C@@H](O)C1 227751439 344546478 /nfs/dbraw/zinc/54/64/78/344546478.db2.gz ARLKTUVFOCUVCK-NXEZZACHSA-N 1 0 182.267 1.041 20 30 ADEDRO N#CCC[NH2+]C[C@H]1CCC[C@H](O)C1 227751453 344546640 /nfs/dbraw/zinc/54/66/40/344546640.db2.gz ARLKTUVFOCUVCK-UWVGGRQHSA-N 1 0 182.267 1.041 20 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/nfs/dbraw/zinc/56/66/98/344566698.db2.gz UAPSDEBDHUWJSF-VGMNWLOBSA-N 1 0 152.241 1.392 20 30 ADEDRO C[C@H](C#N)C[NH2+]C[C@H]1C[C@@H]1C 228707567 344566704 /nfs/dbraw/zinc/56/67/04/344566704.db2.gz UAPSDEBDHUWJSF-HRDYMLBCSA-N 1 0 152.241 1.392 20 30 ADEDRO CC[C@@H](O)C[NH2+]CCCCC#N 229977437 344622011 /nfs/dbraw/zinc/62/20/11/344622011.db2.gz BXIWYLVGMLLUSZ-SECBINFHSA-N 1 0 170.256 1.041 20 30 ADEDRO CC[C@H](CC#N)[NH2+]CCCCCO 229129483 344583032 /nfs/dbraw/zinc/58/30/32/344583032.db2.gz JKBBQKFLNIJGCH-SNVBAGLBSA-N 1 0 184.283 1.431 20 30 ADEDRO CC[C@@H](CC#N)[NH2+]CCCCCO 229129476 344583193 /nfs/dbraw/zinc/58/31/93/344583193.db2.gz JKBBQKFLNIJGCH-JTQLQIEISA-N 1 0 184.283 1.431 20 30 ADEDRO CC[C@H](CC#N)[NH2+][C@@H](C)[C@@H](C)OC 229380194 344593204 /nfs/dbraw/zinc/59/32/04/344593204.db2.gz DEOBPUDPKBYKFD-IVZWLZJFSA-N 1 0 184.283 1.692 20 30 ADEDRO CO[C@H](C)[C@H](C)[NH2+]C[C@@H](C)C#N 229380173 344593242 /nfs/dbraw/zinc/59/32/42/344593242.db2.gz IMNLQLLLNGFOCB-XHNCKOQMSA-N 1 0 170.256 1.159 20 30 ADEDRO C#C[C@H](CC)[NH2+]CC(C)C 229506984 344598771 /nfs/dbraw/zinc/59/87/71/344598771.db2.gz IZJPCMKOYBDWER-SECBINFHSA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@@H](CC)[NH2+]CC(C)C 229506976 344598870 /nfs/dbraw/zinc/59/88/70/344598870.db2.gz IZJPCMKOYBDWER-VIFPVBQESA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@H](CC)[NH2+]C1CCN(C)CC1 229512040 344599544 /nfs/dbraw/zinc/59/95/44/344599544.db2.gz CBPVSTPAFUUOIL-SNVBAGLBSA-N 1 0 180.295 1.082 20 30 ADEDRO C#C[C@H](C)[NH2+]CC1CCCC1 229511914 344599587 /nfs/dbraw/zinc/59/95/87/344599587.db2.gz HCLCTBCJDXGIMN-VIFPVBQESA-N 1 0 151.253 1.788 20 30 ADEDRO C#C[C@@H](CC)[NH2+]C1CCN(C)CC1 229512033 344599672 /nfs/dbraw/zinc/59/96/72/344599672.db2.gz CBPVSTPAFUUOIL-JTQLQIEISA-N 1 0 180.295 1.082 20 30 ADEDRO C#C[C@@H](C)[NH2+]CC1CCCC1 229511907 344599725 /nfs/dbraw/zinc/59/97/25/344599725.db2.gz HCLCTBCJDXGIMN-SECBINFHSA-N 1 0 151.253 1.788 20 30 ADEDRO C#C[C@H](C)[NH2+]CC(C)(C)C 229516354 344600115 /nfs/dbraw/zinc/60/01/15/344600115.db2.gz GCJIJEIRTZCYLS-QMMMGPOBSA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@@H](C)[NH2+]CC(C)(C)C 229516345 344600121 /nfs/dbraw/zinc/60/01/21/344600121.db2.gz GCJIJEIRTZCYLS-MRVPVSSYSA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@@H](CC)[NH2+]C1CCOCC1 229513515 344600123 /nfs/dbraw/zinc/60/01/23/344600123.db2.gz IXSLIOCVVOMJGJ-VIFPVBQESA-N 1 0 167.252 1.167 20 30 ADEDRO C#C[C@H](CC)[NH2+]C1CCOCC1 229513524 344600142 /nfs/dbraw/zinc/60/01/42/344600142.db2.gz IXSLIOCVVOMJGJ-SECBINFHSA-N 1 0 167.252 1.167 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1ccsc1 229530555 344600609 /nfs/dbraw/zinc/60/06/09/344600609.db2.gz RQZJJGGWWPOKDZ-QMMMGPOBSA-N 1 0 165.261 1.859 20 30 ADEDRO C#C[C@H](C)[NH2+]C[C@H](C)CC 229528913 344600535 /nfs/dbraw/zinc/60/05/35/344600535.db2.gz NAAQRASCLJXCCZ-BDAKNGLRSA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@@H](C)[NH2+]C[C@H](C)CC 229528928 344600569 /nfs/dbraw/zinc/60/05/69/344600569.db2.gz NAAQRASCLJXCCZ-RKDXNWHRSA-N 1 0 139.242 1.644 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1ccc(C)nc1 229529769 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379376497 346509626 /nfs/dbraw/zinc/50/96/26/346509626.db2.gz UBBAVTVSGVKCSJ-NSHDSACASA-N 1 0 183.295 1.921 20 30 ADEDRO CC(C)(C)[C@H](CO)[NH2+]CCCC#N 379381185 346510571 /nfs/dbraw/zinc/51/05/71/346510571.db2.gz CUEGMJPGVDMNSJ-VIFPVBQESA-N 1 0 184.283 1.287 20 30 ADEDRO C=CCNC(=O)[C@H](C)[N@@H+](C)CCC 379380275 346510672 /nfs/dbraw/zinc/51/06/72/346510672.db2.gz DNKPIBGQLHIRJF-VIFPVBQESA-N 1 0 184.283 1.019 20 30 ADEDRO N#CCCC[NH2+]C1CCC(O)CC1 379383931 346511144 /nfs/dbraw/zinc/51/11/44/346511144.db2.gz MAJVKYFCKURZGX-UHFFFAOYSA-N 1 0 182.267 1.183 20 30 ADEDRO C[C@@H]1CCCC[C@@H]1CN=NC(N)=[NH2+] 379384284 346511201 /nfs/dbraw/zinc/51/12/01/346511201.db2.gz NLPHWUAQBNDYTF-HTQZYQBOSA-N 1 0 182.271 1.282 20 30 ADEDRO C[C@H]1CCCC[C@@H]1CN=NC(N)=[NH2+] 379384285 346511487 /nfs/dbraw/zinc/51/14/87/346511487.db2.gz NLPHWUAQBNDYTF-JGVFFNPUSA-N 1 0 182.271 1.282 20 30 ADEDRO C[C@@H]1CCCC[C@H]1CN=NC(N)=[NH2+] 379384286 346511538 /nfs/dbraw/zinc/51/15/38/346511538.db2.gz 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C[C@H](CCO)[NH2+][C@@H]1CC[C@H](C#N)C1 379392539 346514197 /nfs/dbraw/zinc/51/41/97/346514197.db2.gz SBYZJJDZGXUYGS-KXUCPTDWSA-N 1 0 182.267 1.039 20 30 ADEDRO C[C@H](CCO)[NH2+][C@H]1CC[C@@H](C#N)C1 379392538 346514206 /nfs/dbraw/zinc/51/42/06/346514206.db2.gz SBYZJJDZGXUYGS-BBBLOLIVSA-N 1 0 182.267 1.039 20 30 ADEDRO C[C@H](CC#N)[N@H+](C)C[C@@H]1CCSC1 379391706 346514357 /nfs/dbraw/zinc/51/43/57/346514357.db2.gz QGQCOEXQDSVZDC-ZJUUUORDSA-N 1 0 198.335 1.973 20 30 ADEDRO C[C@@H](CC#N)[N@H+](C)C[C@H]1CCSC1 379391705 346514452 /nfs/dbraw/zinc/51/44/52/346514452.db2.gz QGQCOEXQDSVZDC-VHSXEESVSA-N 1 0 198.335 1.973 20 30 ADEDRO C[C@H](CC#N)[N@H+](C)C[C@H]1CCSC1 379391703 346514473 /nfs/dbraw/zinc/51/44/73/346514473.db2.gz QGQCOEXQDSVZDC-NXEZZACHSA-N 1 0 198.335 1.973 20 30 ADEDRO CC(C)OC[C@@H](C)[NH2+]CCCC#N 379394022 346514742 /nfs/dbraw/zinc/51/47/42/346514742.db2.gz WGUGGIKPERHPRK-SNVBAGLBSA-N 1 0 184.283 1.693 20 30 ADEDRO C=C1CC[NH+](CCC(=O)OC)CC1 379394542 346514810 /nfs/dbraw/zinc/51/48/10/346514810.db2.gz XRHZVOAGOWNIFO-UHFFFAOYSA-N 1 0 183.251 1.202 20 30 ADEDRO COCC(C)(C)[NH2+]CC1(C#N)CC1 379395350 346514887 /nfs/dbraw/zinc/51/48/87/346514887.db2.gz ZEWGUZBWYVKBIP-UHFFFAOYSA-N 1 0 182.267 1.305 20 30 ADEDRO COCCCCC[N@H+](C)CCC#N 379393509 346515028 /nfs/dbraw/zinc/51/50/28/346515028.db2.gz UXZCYDVGGOGGFV-UHFFFAOYSA-N 1 0 184.283 1.649 20 30 ADEDRO CC(C)OC[C@H](C)[NH2+]CCCC#N 379394021 346515068 /nfs/dbraw/zinc/51/50/68/346515068.db2.gz WGUGGIKPERHPRK-JTQLQIEISA-N 1 0 184.283 1.693 20 30 ADEDRO C[N@H+](CCCCC#N)C1(CO)CC1 379395422 346515793 /nfs/dbraw/zinc/51/57/93/346515793.db2.gz ZLFVFPOUBAEPSY-UHFFFAOYSA-N 1 0 182.267 1.137 20 30 ADEDRO CCCC[N@@H+](CCC#N)CCCO 379396794 346515892 /nfs/dbraw/zinc/51/58/92/346515892.db2.gz JPUJGUVESBJRMX-UHFFFAOYSA-N 1 0 184.283 1.385 20 30 ADEDRO C=CCC[N@@H+](CC)C[C@H]1CCOC1 379398573 346516363 /nfs/dbraw/zinc/51/63/63/346516363.db2.gz VVKCPUKDCTXTBN-LLVKDONJSA-N 1 0 183.295 1.921 20 30 ADEDRO CC[N@H+](CCCC#N)C[C@H](C)OC 379398475 346516369 /nfs/dbraw/zinc/51/63/69/346516369.db2.gz UQILDWXZHISORI-JTQLQIEISA-N 1 0 184.283 1.647 20 30 ADEDRO C[C@@H](CCC#N)[N@H+](C)CC(C)(C)O 379399299 346516455 /nfs/dbraw/zinc/51/64/55/346516455.db2.gz GTFKGBDKGCRSGT-VIFPVBQESA-N 1 0 184.283 1.381 20 30 ADEDRO C=CCC[N@@H+](CC)C[C@@H]1CCOC1 379398574 346516558 /nfs/dbraw/zinc/51/65/58/346516558.db2.gz VVKCPUKDCTXTBN-NSHDSACASA-N 1 0 183.295 1.921 20 30 ADEDRO C[C@H](CCC#N)[N@H+](C)CC(C)(C)O 379399298 346516629 /nfs/dbraw/zinc/51/66/29/346516629.db2.gz GTFKGBDKGCRSGT-SECBINFHSA-N 1 0 184.283 1.381 20 30 ADEDRO C=CCC[N@@H+](C)[C@@H](CC)C(=O)OC 379402656 346518139 /nfs/dbraw/zinc/51/81/39/346518139.db2.gz NLOSUJCNUDEIAB-VIFPVBQESA-N 1 0 185.267 1.446 20 30 ADEDRO C=CCC[N@@H+](C)[C@H](CC)C(=O)OC 379402655 346518348 /nfs/dbraw/zinc/51/83/48/346518348.db2.gz NLOSUJCNUDEIAB-SECBINFHSA-N 1 0 185.267 1.446 20 30 ADEDRO COC[C@@H](C)[NH2+][C@@H]1CC[C@@H](C#N)C1 379405729 346518928 /nfs/dbraw/zinc/51/89/28/346518928.db2.gz USZZUXZWSSHJIM-OPRDCNLKSA-N 1 0 182.267 1.303 20 30 ADEDRO COC[C@@H](C)[NH2+][C@H]1CC[C@H](C#N)C1 379405730 346518948 /nfs/dbraw/zinc/51/89/48/346518948.db2.gz USZZUXZWSSHJIM-UTLUCORTSA-N 1 0 182.267 1.303 20 30 ADEDRO COC[C@@H](C)[NH2+][C@H]1CC[C@@H](C#N)C1 379405727 346519075 /nfs/dbraw/zinc/51/90/75/346519075.db2.gz USZZUXZWSSHJIM-BBBLOLIVSA-N 1 0 182.267 1.303 20 30 ADEDRO COC[C@@H](C)[NH2+][C@@H]1CC[C@H](C#N)C1 379405728 346519193 /nfs/dbraw/zinc/51/91/93/346519193.db2.gz USZZUXZWSSHJIM-KXUCPTDWSA-N 1 0 182.267 1.303 20 30 ADEDRO C=CCC[NH+](CCOC)CCOC 379407773 346519923 /nfs/dbraw/zinc/51/99/23/346519923.db2.gz ZNDNVMQNDTXSMH-UHFFFAOYSA-N 1 0 187.283 1.157 20 30 ADEDRO C=CCC[N@@H+](C)CC(=O)NCCC 379410554 346520884 /nfs/dbraw/zinc/52/08/84/346520884.db2.gz GGIJULACFVYQFW-UHFFFAOYSA-N 1 0 184.283 1.021 20 30 ADEDRO C=C(C)C[N@@H+](C)CC(=O)NC(C)C 379412947 346521279 /nfs/dbraw/zinc/52/12/79/346521279.db2.gz LCTWFQZNUOCGCI-UHFFFAOYSA-N 1 0 184.283 1.019 20 30 ADEDRO C=C(C)CC[N@@H+](C)[C@@H](C)C(=O)OC 379417199 346522771 /nfs/dbraw/zinc/52/27/71/346522771.db2.gz UCVBUOYCQPWJHG-VIFPVBQESA-N 1 0 185.267 1.446 20 30 ADEDRO C=C(C)CC[N@@H+](C)[C@H](C)C(=O)OC 379417198 346522887 /nfs/dbraw/zinc/52/28/87/346522887.db2.gz UCVBUOYCQPWJHG-SECBINFHSA-N 1 0 185.267 1.446 20 30 ADEDRO C=C(C)C[N@H+](CC)CCC(=O)NC 379417835 346523064 /nfs/dbraw/zinc/52/30/64/346523064.db2.gz VFJXQBLMQKNGEL-UHFFFAOYSA-N 1 0 184.283 1.021 20 30 ADEDRO C[NH+](C)C[C@H](O)CC1(C#N)CCCC1 379542712 346524809 /nfs/dbraw/zinc/52/48/09/346524809.db2.gz RQADALKLDDZRGK-SNVBAGLBSA-N 1 0 196.294 1.383 20 30 ADEDRO C[NH+](C)C[C@@H](O)CC1(C#N)CCCC1 379542711 346524965 /nfs/dbraw/zinc/52/49/65/346524965.db2.gz RQADALKLDDZRGK-JTQLQIEISA-N 1 0 196.294 1.383 20 30 ADEDRO C=CCCC[N@H+]1CCNC[C@H]1C(C)C 379524090 346525157 /nfs/dbraw/zinc/52/51/57/346525157.db2.gz LWFHHLCHOFAJCZ-LBPRGKRZSA-N 1 0 196.338 1.882 20 30 ADEDRO C=CCCC[N@H+]1CCNC[C@@H]1C(C)C 379524089 346525195 /nfs/dbraw/zinc/52/51/95/346525195.db2.gz LWFHHLCHOFAJCZ-GFCCVEGCSA-N 1 0 196.338 1.882 20 30 ADEDRO C[C@@H](CC#N)[NH2+]CCOCC1CCC1 379575657 346525441 /nfs/dbraw/zinc/52/54/41/346525441.db2.gz MICKTTVVVHMYBP-JTQLQIEISA-N 1 0 196.294 1.695 20 30 ADEDRO COC[C@H](C)C[NH2+][C@H]1CC[C@@H](C#N)C1 379581902 346525470 /nfs/dbraw/zinc/52/54/70/346525470.db2.gz LFZHRBCTQGNIGT-MXWKQRLJSA-N 1 0 196.294 1.551 20 30 ADEDRO CC[C@H](C[NH2+][C@@H]1CC[C@H](C#N)C1)OC 379570558 346525493 /nfs/dbraw/zinc/52/54/93/346525493.db2.gz CVXSQLAAGOIJKO-HBNTYKKESA-N 1 0 196.294 1.693 20 30 ADEDRO CC[C@H](COC)[NH2+][C@H]1CC[C@H](C#N)C1 379577317 346525494 /nfs/dbraw/zinc/52/54/94/346525494.db2.gz QJORAIAJAUGITE-AXFHLTTASA-N 1 0 196.294 1.693 20 30 ADEDRO C=CCC[NH2+][C@@H](C)[C@H](C)C(=O)OCC 379571893 346525504 /nfs/dbraw/zinc/52/55/04/346525504.db2.gz HRAAISCZXGWYOZ-UWVGGRQHSA-N 1 0 199.294 1.740 20 30 ADEDRO C[C@H](CCO)[NH2+][C@H]1CCC[C@@H](C#N)C1 379573897 346525507 /nfs/dbraw/zinc/52/55/07/346525507.db2.gz 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1 0 196.294 1.285 20 30 ADEDRO Cc1n[nH]cc1C[NH2+]CCCCC#N 379576633 346525587 /nfs/dbraw/zinc/52/55/87/346525587.db2.gz ONLZFYKQTSBGJT-UHFFFAOYSA-N 1 0 192.266 1.502 20 30 ADEDRO CC[C@H](C[NH2+][C@H]1CC[C@H](C#N)C1)OC 379570550 346525619 /nfs/dbraw/zinc/52/56/19/346525619.db2.gz CVXSQLAAGOIJKO-GARJFASQSA-N 1 0 196.294 1.693 20 30 ADEDRO C[C@H](O)C[C@H](C)[NH2+][C@H]1CC[C@@H](C#N)C1 379584017 346525672 /nfs/dbraw/zinc/52/56/72/346525672.db2.gz NTYNWWWPPPCGBF-MMWGEVLESA-N 1 0 196.294 1.428 20 30 ADEDRO C[C@H](CCCO)[NH2+][C@@H]1CC[C@H](C#N)C1 379571748 346525696 /nfs/dbraw/zinc/52/56/96/346525696.db2.gz FXDHDVHOEDXQHV-OUAUKWLOSA-N 1 0 196.294 1.429 20 30 ADEDRO C[C@H](O)C[C@H](C)[NH2+][C@@H]1CC[C@@H](C#N)C1 379584022 346525700 /nfs/dbraw/zinc/52/57/00/346525700.db2.gz NTYNWWWPPPCGBF-UKKRHICBSA-N 1 0 196.294 1.428 20 30 ADEDRO C[C@H](O)C[C@H](C)[NH2+][C@@H]1CC[C@H](C#N)C1 379584024 346525793 /nfs/dbraw/zinc/52/57/93/346525793.db2.gz NTYNWWWPPPCGBF-XWLWVQCSSA-N 1 0 196.294 1.428 20 30 ADEDRO C[C@H](CCCO)[NH2+][C@H]1CC[C@@H](C#N)C1 379571745 346525817 /nfs/dbraw/zinc/52/58/17/346525817.db2.gz FXDHDVHOEDXQHV-MXWKQRLJSA-N 1 0 196.294 1.429 20 30 ADEDRO C=CCC[NH2+][C@H](C)[C@@H](C)C(=O)OCC 379571892 346525837 /nfs/dbraw/zinc/52/58/37/346525837.db2.gz HRAAISCZXGWYOZ-NXEZZACHSA-N 1 0 199.294 1.740 20 30 ADEDRO C[C@H](CCO)[NH2+][C@@H]1CCC[C@H](C#N)C1 379573898 346525871 /nfs/dbraw/zinc/52/58/71/346525871.db2.gz JLJMBRSNZVQJQF-OUAUKWLOSA-N 1 0 196.294 1.429 20 30 ADEDRO CC[C@H](C[NH2+][C@H]1CC[C@@H](C#N)C1)OC 379570560 346525883 /nfs/dbraw/zinc/52/58/83/346525883.db2.gz CVXSQLAAGOIJKO-OUAUKWLOSA-N 1 0 196.294 1.693 20 30 ADEDRO C[C@H](O)C[C@H](C)[NH2+][C@H]1CC[C@H](C#N)C1 379584020 346525887 /nfs/dbraw/zinc/52/58/87/346525887.db2.gz NTYNWWWPPPCGBF-NAKRPEOUSA-N 1 0 196.294 1.428 20 30 ADEDRO C[C@H](CCO)[NH2+][C@H]1CCC[C@H](C#N)C1 379573899 346525896 /nfs/dbraw/zinc/52/58/96/346525896.db2.gz JLJMBRSNZVQJQF-VWYCJHECSA-N 1 0 196.294 1.429 20 30 ADEDRO 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346845152 /nfs/dbraw/zinc/84/51/52/346845152.db2.gz QNDNAMKWPLRMOY-GHMZBOCLSA-N 1 0 196.294 1.595 20 30 ADEDRO CC[C@H](CC#N)[NH2+]CCCCC#N 594009478 346845158 /nfs/dbraw/zinc/84/51/58/346845158.db2.gz TWWYHBLBTYMGEA-SNVBAGLBSA-N 1 0 179.267 1.962 20 30 ADEDRO C=CCC[C@H](O)C[NH2+][C@@H](CC)CC#N 594008943 346845203 /nfs/dbraw/zinc/84/52/03/346845203.db2.gz QNDNAMKWPLRMOY-QWRGUYRKSA-N 1 0 196.294 1.595 20 30 ADEDRO C[C@H](O)C[N@H+](CCCC#N)C1CC1 594056546 346845660 /nfs/dbraw/zinc/84/56/60/346845660.db2.gz WVHPJPXVUMFCMT-VIFPVBQESA-N 1 0 182.267 1.135 20 30 ADEDRO C[C@@H](O)C[N@H+](CCCC#N)C1CC1 594056545 346845903 /nfs/dbraw/zinc/84/59/03/346845903.db2.gz WVHPJPXVUMFCMT-SECBINFHSA-N 1 0 182.267 1.135 20 30 ADEDRO C[C@H](O)C[N@H+](CC1(C#N)CC1)C1CC1 594066302 346845820 /nfs/dbraw/zinc/84/58/20/346845820.db2.gz VCWOGXZGSRPZJO-VIFPVBQESA-N 1 0 194.278 1.135 20 30 ADEDRO C[C@@H](O)C[N@H+](CC1(C#N)CC1)C1CC1 594066301 346845889 /nfs/dbraw/zinc/84/58/89/346845889.db2.gz VCWOGXZGSRPZJO-SECBINFHSA-N 1 0 194.278 1.135 20 30 ADEDRO C[C@@H](CC#N)NCC[C@H]1CCC[N@@H+]1C 594713296 346850161 /nfs/dbraw/zinc/85/01/61/346850161.db2.gz QRMCGPQFFJBICM-WDEREUQCSA-N 1 0 195.310 1.362 20 30 ADEDRO C=CCCSCC[NH2+]C[C@@H](C)O 594717568 346850488 /nfs/dbraw/zinc/85/04/88/346850488.db2.gz CCAGUFYJPBSVDX-SECBINFHSA-N 1 0 189.324 1.266 20 30 ADEDRO N#CCC[NH2+]CCc1ccc(C#N)cc1 594717553 346850543 /nfs/dbraw/zinc/85/05/43/346850543.db2.gz BQWGIRVZFHDZMV-UHFFFAOYSA-N 1 0 199.257 1.604 20 30 ADEDRO C[C@H](CC#N)NCC[C@@H]1CCC[N@@H+]1C 594713293 346850656 /nfs/dbraw/zinc/85/06/56/346850656.db2.gz QRMCGPQFFJBICM-MNOVXSKESA-N 1 0 195.310 1.362 20 30 ADEDRO C[C@@H](CC#N)NCC[C@@H]1CCC[N@@H+]1C 594713295 346850799 /nfs/dbraw/zinc/85/07/99/346850799.db2.gz QRMCGPQFFJBICM-QWRGUYRKSA-N 1 0 195.310 1.362 20 30 ADEDRO C=C1CC[NH+](CCCNC(C)=O)CC1 594754333 346851162 /nfs/dbraw/zinc/85/11/62/346851162.db2.gz NFLHUWOTSZHEIE-UHFFFAOYSA-N 1 0 196.294 1.165 20 30 ADEDRO C=C1CC[NH+](CCC(=O)NCC)CC1 594733839 346851458 /nfs/dbraw/zinc/85/14/58/346851458.db2.gz PXIKJZFQWVVMDT-UHFFFAOYSA-N 1 0 196.294 1.165 20 30 ADEDRO C=CCCSCC[NH2+]CCC#N 594718297 346851464 /nfs/dbraw/zinc/85/14/64/346851464.db2.gz NISJPGZITIZVTB-UHFFFAOYSA-N 1 0 184.308 1.799 20 30 ADEDRO C=CCCSCC[NH2+]C[C@H](C)O 594717569 346851566 /nfs/dbraw/zinc/85/15/66/346851566.db2.gz CCAGUFYJPBSVDX-VIFPVBQESA-N 1 0 189.324 1.266 20 30 ADEDRO C=C1CC[NH+](CCCCCO)CC1 594877868 346852079 /nfs/dbraw/zinc/85/20/79/346852079.db2.gz VVYRNBPQQRHBDC-UHFFFAOYSA-N 1 0 183.295 1.801 20 30 ADEDRO Cc1c[nH]c(C[NH2+]CCCCC#N)n1 594920976 346855899 /nfs/dbraw/zinc/85/58/99/346855899.db2.gz OAZCCJUNCWNISJ-UHFFFAOYSA-N 1 0 192.266 1.502 20 30 ADEDRO CC(C)(CCC#N)C[NH2+]C/C=C\CO 594974893 346855922 /nfs/dbraw/zinc/85/59/22/346855922.db2.gz MZGHTWLQEDKMGN-ARJAWSKDSA-N 1 0 196.294 1.454 20 30 ADEDRO CC(C)(CCC#N)C[NH2+]C/C=C/CO 594974894 346855968 /nfs/dbraw/zinc/85/59/68/346855968.db2.gz MZGHTWLQEDKMGN-ONEGZZNKSA-N 1 0 196.294 1.454 20 30 ADEDRO Cc1c[nH]c(CNCCCC#N)n1 594945547 346855995 /nfs/dbraw/zinc/85/59/95/346855995.db2.gz ZYJJPWFKHFAEIN-UHFFFAOYSA-N 1 0 178.239 1.112 20 30 ADEDRO Cc1ncc(C[NH2+]CCCC#N)n1C 594943224 346856043 /nfs/dbraw/zinc/85/60/43/346856043.db2.gz OMTKMHXJPOJCMI-UHFFFAOYSA-N 1 0 192.266 1.122 20 30 ADEDRO N#C[C@@H]1CCC[C@@H]([NH2+]C/C=C\CO)C1 595065380 346856496 /nfs/dbraw/zinc/85/64/96/346856496.db2.gz APZULYHBBIGMPJ-JLVKAVFRSA-N 1 0 194.278 1.207 20 30 ADEDRO C=CCC[NH2+][C@H]1CC[C@H](C#N)C1 595059410 346856528 /nfs/dbraw/zinc/85/65/28/346856528.db2.gz NVJXKHZFHOHGOX-UWVGGRQHSA-N 1 0 164.252 1.844 20 30 ADEDRO CC(C)(CCC#N)C[NH2+][C@H]1C[C@H](O)C1 595000665 346856626 /nfs/dbraw/zinc/85/66/26/346856626.db2.gz KKMSVRVFSKTZRW-MGCOHNPYSA-N 1 0 196.294 1.429 20 30 ADEDRO N#C[C@@H]1CCC[C@H]([NH2+]C/C=C\CO)C1 595065382 346856669 /nfs/dbraw/zinc/85/66/69/346856669.db2.gz APZULYHBBIGMPJ-OVVPUXAQSA-N 1 0 194.278 1.207 20 30 ADEDRO C=CCC[NH2+][C@H]1CC[C@@H](C#N)C1 595059412 346856686 /nfs/dbraw/zinc/85/66/86/346856686.db2.gz NVJXKHZFHOHGOX-ZJUUUORDSA-N 1 0 164.252 1.844 20 30 ADEDRO C=CCC[NH2+]C1CC(CC(=O)OC)C1 595059903 346856689 /nfs/dbraw/zinc/85/66/89/346856689.db2.gz RNOREHXQJFSIKQ-UHFFFAOYSA-N 1 0 197.278 1.494 20 30 ADEDRO C=CCC[NH2+][C@@H]1CC[C@@H](C#N)C1 595059409 346856704 /nfs/dbraw/zinc/85/67/04/346856704.db2.gz NVJXKHZFHOHGOX-NXEZZACHSA-N 1 0 164.252 1.844 20 30 ADEDRO N#C[C@@H]1CCC[C@@H]([NH2+]C/C=C/CO)C1 595065379 346856713 /nfs/dbraw/zinc/85/67/13/346856713.db2.gz APZULYHBBIGMPJ-COUIAZAYSA-N 1 0 194.278 1.207 20 30 ADEDRO C=CCC[NH2+][C@@H]1CC[C@H](C#N)C1 595059411 346856735 /nfs/dbraw/zinc/85/67/35/346856735.db2.gz NVJXKHZFHOHGOX-VHSXEESVSA-N 1 0 164.252 1.844 20 30 ADEDRO N#C[C@@H]1CCC[C@H]([NH2+]C/C=C/CO)C1 595065381 346856753 /nfs/dbraw/zinc/85/67/53/346856753.db2.gz APZULYHBBIGMPJ-OIDVMBJGSA-N 1 0 194.278 1.207 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@H]1CC[C@@H](C#N)C1 595067036 346856824 /nfs/dbraw/zinc/85/68/24/346856824.db2.gz FDRYPECFWDOAFQ-AEJSXWLSSA-N 1 0 182.267 1.303 20 30 ADEDRO N#C[C@@H]1CCC[C@@H]([NH2+][C@H]2C[C@H](O)C2)C1 595101999 346857220 /nfs/dbraw/zinc/85/72/20/346857220.db2.gz HEFTUTONBXKJDJ-GWOFURMSSA-N 1 0 194.278 1.182 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@@H]1CC[C@@H](C#N)C1 595067038 346857227 /nfs/dbraw/zinc/85/72/27/346857227.db2.gz FDRYPECFWDOAFQ-IVZWLZJFSA-N 1 0 182.267 1.303 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@H]1CCC[C@H](C#N)C1 595070519 346857269 /nfs/dbraw/zinc/85/72/69/346857269.db2.gz XGPACDUPAGQWMJ-DCAQKATOSA-N 1 0 196.294 1.693 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@@H]1CCC[C@H](C#N)C1 595070521 346857291 /nfs/dbraw/zinc/85/72/91/346857291.db2.gz XGPACDUPAGQWMJ-GARJFASQSA-N 1 0 196.294 1.693 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@H]1CC[C@H](C#N)C1 595067037 346857326 /nfs/dbraw/zinc/85/73/26/346857326.db2.gz FDRYPECFWDOAFQ-GUBZILKMSA-N 1 0 182.267 1.303 20 30 ADEDRO CO[C@@]1(C)C[C@H]1[NH2+][C@@H]1CC[C@H](C#N)C1 595106842 346857357 /nfs/dbraw/zinc/85/73/57/346857357.db2.gz MTENMLRRAYHYSM-ZDCRXTMVSA-N 1 0 194.278 1.446 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@@H]1CCC[C@H](C#N)C1 595076008 346857360 /nfs/dbraw/zinc/85/73/60/346857360.db2.gz GAYFEIGSJSYTLB-HBNTYKKESA-N 1 0 196.294 1.429 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@H]1CC[C@@H](C#N)C1 595078173 346857375 /nfs/dbraw/zinc/85/73/75/346857375.db2.gz ZDSRHRVNSFIFOU-KXUCPTDWSA-N 1 0 182.267 1.039 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@@H]1CCC[C@@H](C#N)C1 595076007 346857387 /nfs/dbraw/zinc/85/73/87/346857387.db2.gz GAYFEIGSJSYTLB-GMTAPVOTSA-N 1 0 196.294 1.429 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@H]1CCC[C@@H](C#N)C1 595076009 346857403 /nfs/dbraw/zinc/85/74/03/346857403.db2.gz GAYFEIGSJSYTLB-OUAUKWLOSA-N 1 0 196.294 1.429 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@H]1CCC[C@@H](C#N)C1 595070513 346857426 /nfs/dbraw/zinc/85/74/26/346857426.db2.gz XGPACDUPAGQWMJ-AXFHLTTASA-N 1 0 196.294 1.693 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@@H]1CCC[C@@H](C#N)C1 595070522 346857484 /nfs/dbraw/zinc/85/74/84/346857484.db2.gz XGPACDUPAGQWMJ-HBNTYKKESA-N 1 0 196.294 1.693 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@H]1CCC[C@H](C#N)C1 595076006 346857507 /nfs/dbraw/zinc/85/75/07/346857507.db2.gz GAYFEIGSJSYTLB-GARJFASQSA-N 1 0 196.294 1.429 20 30 ADEDRO N#C[C@H]1CCC[C@H]([NH2+][C@H]2C[C@H](O)C2)C1 595102001 346857511 /nfs/dbraw/zinc/85/75/11/346857511.db2.gz HEFTUTONBXKJDJ-NAKRPEOUSA-N 1 0 194.278 1.182 20 30 ADEDRO CO[C@@]1(C)C[C@H]1[NH2+][C@@H]1CC[C@@H](C#N)C1 595106839 346857539 /nfs/dbraw/zinc/85/75/39/346857539.db2.gz MTENMLRRAYHYSM-DBIOUOCHSA-N 1 0 194.278 1.446 20 30 ADEDRO N#C[C@H]1CCC[C@@H]([NH2+][C@H]2C[C@H](O)C2)C1 595102002 346857557 /nfs/dbraw/zinc/85/75/57/346857557.db2.gz HEFTUTONBXKJDJ-VLEAKVRGSA-N 1 0 194.278 1.182 20 30 ADEDRO CO[C@@H](C)C[NH2+][C@@H]1CC[C@H](C#N)C1 595067039 346857563 /nfs/dbraw/zinc/85/75/63/346857563.db2.gz FDRYPECFWDOAFQ-LPEHRKFASA-N 1 0 182.267 1.303 20 30 ADEDRO CC[C@@H](O)C[NH2+][C@@H]1CC[C@@H](C#N)C1 595078175 346857590 /nfs/dbraw/zinc/85/75/90/346857590.db2.gz ZDSRHRVNSFIFOU-OPRDCNLKSA-N 1 0 182.267 1.039 20 30 ADEDRO CO[C@@]1(C)C[C@H]1[NH2+][C@H]1CC[C@@H](C#N)C1 595106841 346857605 /nfs/dbraw/zinc/85/76/05/346857605.db2.gz MTENMLRRAYHYSM-YTWAJWBKSA-N 1 0 194.278 1.446 20 30 ADEDRO C[C@H](C#N)C[N@H+](C)[C@@H]1CCO[C@H](C)C1 595301114 346857960 /nfs/dbraw/zinc/85/79/60/346857960.db2.gz IPDYYVDSCDGVRL-GMTAPVOTSA-N 1 0 196.294 1.645 20 30 ADEDRO C[C@@H](C#N)C[N@H+](C)[C@@H]1CCO[C@H](C)C1 595301116 346858206 /nfs/dbraw/zinc/85/82/06/346858206.db2.gz IPDYYVDSCDGVRL-HBNTYKKESA-N 1 0 196.294 1.645 20 30 ADEDRO CC[N@H+](CCC#N)[C@@H]1CCO[C@H](C)C1 595335133 346858949 /nfs/dbraw/zinc/85/89/49/346858949.db2.gz VNOAADFKLUUIQP-GHMZBOCLSA-N 1 0 196.294 1.789 20 30 ADEDRO C[N@H+](CCC#N)CC1CC=CC1 595341492 346859140 /nfs/dbraw/zinc/85/91/40/346859140.db2.gz ATQKLRSDMPCOMK-UHFFFAOYSA-N 1 0 164.252 1.798 20 30 ADEDRO C[C@H]([NH2+]CCCC#N)c1ccn(C)n1 595539456 346860704 /nfs/dbraw/zinc/86/07/04/346860704.db2.gz NDMPBJQFKZIAQZ-VIFPVBQESA-N 1 0 192.266 1.374 20 30 ADEDRO C[C@@H]([NH2+]CCCC#N)c1ccn(C)n1 595539455 346860795 /nfs/dbraw/zinc/86/07/95/346860795.db2.gz NDMPBJQFKZIAQZ-SECBINFHSA-N 1 0 192.266 1.374 20 30 ADEDRO C[N@H+](CCCCC#N)Cc1cnc[nH]1 595597772 346861439 /nfs/dbraw/zinc/86/14/39/346861439.db2.gz VJLLVTXJUDSZSB-UHFFFAOYSA-N 1 0 192.266 1.535 20 30 ADEDRO C=CC[C@@H]1CCC[N@@H+](CC(=O)OC)C1 595661367 346861816 /nfs/dbraw/zinc/86/18/16/346861816.db2.gz ZOCJTWCQGCDTIK-SNVBAGLBSA-N 1 0 197.278 1.448 20 30 ADEDRO C[C@H](CO)[C@@H]1CCCC[N@@H+]1CCC#N 595670359 346861856 /nfs/dbraw/zinc/86/18/56/346861856.db2.gz CDLLKKLQQCGKMX-MNOVXSKESA-N 1 0 196.294 1.383 20 30 ADEDRO C[C@H](CO)[C@H]1CCCC[N@@H+]1CCC#N 595670357 346861944 /nfs/dbraw/zinc/86/19/44/346861944.db2.gz CDLLKKLQQCGKMX-GHMZBOCLSA-N 1 0 196.294 1.383 20 30 ADEDRO C[C@H]1CCC[N@H+](CCC#N)[C@H]1CCO 595702114 346862087 /nfs/dbraw/zinc/86/20/87/346862087.db2.gz RHNMUVDDCFCPMO-QWRGUYRKSA-N 1 0 196.294 1.383 20 30 ADEDRO C[C@@H]1CCC[N@H+](CCC#N)[C@@H]1CCO 595702112 346862119 /nfs/dbraw/zinc/86/21/19/346862119.db2.gz RHNMUVDDCFCPMO-GHMZBOCLSA-N 1 0 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/nfs/dbraw/zinc/89/92/93/346899293.db2.gz KOILGIXGPPCUHW-JTQLQIEISA-N 1 0 196.294 1.405 20 30 ADEDRO C[C@H]1CC[N@H+](CCCC#N)C[C@H]1CO 598645843 346899306 /nfs/dbraw/zinc/89/93/06/346899306.db2.gz MZSXJXBTILUYGS-QWRGUYRKSA-N 1 0 196.294 1.240 20 30 ADEDRO C[C@@H]1CC[N@H+](CCCC#N)C[C@@H]1CO 598645841 346899360 /nfs/dbraw/zinc/89/93/60/346899360.db2.gz MZSXJXBTILUYGS-GHMZBOCLSA-N 1 0 196.294 1.240 20 30 ADEDRO CC(C)(C#N)C[C@@H](O)C[NH2+]CC1CC1 598716112 346899688 /nfs/dbraw/zinc/89/96/88/346899688.db2.gz XMQBWWAZKZDZBY-SNVBAGLBSA-N 1 0 196.294 1.287 20 30 ADEDRO CC(C)(C#N)C[C@H](O)C[NH2+]C1CCC1 598719726 346899968 /nfs/dbraw/zinc/89/99/68/346899968.db2.gz KOTNAOMCKTYDTE-JTQLQIEISA-N 1 0 196.294 1.429 20 30 ADEDRO CC(C)(C#N)C[C@H](O)C[NH2+]CC1CC1 598716111 346899876 /nfs/dbraw/zinc/89/98/76/346899876.db2.gz XMQBWWAZKZDZBY-JTQLQIEISA-N 1 0 196.294 1.287 20 30 ADEDRO CC(C)(C#N)C[C@@H](O)C[NH2+]C1CCC1 598719727 346899939 /nfs/dbraw/zinc/89/99/39/346899939.db2.gz KOTNAOMCKTYDTE-SNVBAGLBSA-N 1 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194.282 1.654 20 30 ADEDRO C=C(C)CCn1cc(C[NH2+]CC)nn1 641069402 347560799 /nfs/dbraw/zinc/56/07/99/347560799.db2.gz HQBLCIPKMBRRMM-UHFFFAOYSA-N 1 0 194.282 1.354 20 30 ADEDRO C=CCC[C@H](CO)[NH2+]CC1(C)CC1 641760469 347583285 /nfs/dbraw/zinc/58/32/85/347583285.db2.gz RPQSTUMZVXMMDT-SNVBAGLBSA-N 1 0 183.295 1.703 20 30 ADEDRO CC#CC[C@H](CO)[NH2+]CCCC(C)C 641767762 347583322 /nfs/dbraw/zinc/58/33/22/347583322.db2.gz QMAKOXAXWBYEDT-GFCCVEGCSA-N 1 0 197.322 1.787 20 30 ADEDRO CC#CC[C@@H](CO)[NH2+]CC1(C)CC1 641766863 347583327 /nfs/dbraw/zinc/58/33/27/347583327.db2.gz CPDLPKBAYUFGOB-JTQLQIEISA-N 1 0 181.279 1.150 20 30 ADEDRO CC#CC[C@H](CO)[NH2+]CC(C)(C)C 641768908 347583348 /nfs/dbraw/zinc/58/33/48/347583348.db2.gz LMEPFFPYCXWPRD-SNVBAGLBSA-N 1 0 183.295 1.396 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@H]1CCC[C@@H]1C 641768494 347583352 /nfs/dbraw/zinc/58/33/52/347583352.db2.gz APTDUWNKOYXMKA-TUAOUCFPSA-N 1 0 195.306 1.539 20 30 ADEDRO CC#CC[C@H](CO)[NH2+][C@H]1CC[C@@H](C)C1 641768608 347583373 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336552560 352145361 /nfs/dbraw/zinc/14/53/61/352145361.db2.gz IXBSPPZSIAHCAP-JTQLQIEISA-N 1 0 169.268 1.531 20 30 ADEDRO C=C(C)C[N@H+]1CCO[C@H](C)[C@H]1C 336552472 352145459 /nfs/dbraw/zinc/14/54/59/352145459.db2.gz DTXOHKNWRJVOFK-NXEZZACHSA-N 1 0 169.268 1.672 20 30 ADEDRO C=C(C)C[N@@H+]1CCC[C@H]1C(C)(C)O 336552285 352145493 /nfs/dbraw/zinc/14/54/93/352145493.db2.gz WHNFVPKPHMITLV-JTQLQIEISA-N 1 0 183.295 1.798 20 30 ADEDRO C=C(C)C[N@H+]1CCO[C@H](C)[C@@H]1C 336552474 352145595 /nfs/dbraw/zinc/14/55/95/352145595.db2.gz DTXOHKNWRJVOFK-VHSXEESVSA-N 1 0 169.268 1.672 20 30 ADEDRO C=C(C)C[NH+]1CCC(O)(CC)CC1 336552534 352145627 /nfs/dbraw/zinc/14/56/27/352145627.db2.gz XLWBCZJSPJNRLL-UHFFFAOYSA-N 1 0 183.295 1.799 20 30 ADEDRO CC#CC[NH+]1C[C@H]2CCC[C@@H]2C1 336552816 352145709 /nfs/dbraw/zinc/14/57/09/352145709.db2.gz YMQOKGJEDYHSSM-GHMZBOCLSA-N 1 0 163.264 1.742 20 30 ADEDRO C=C(C)C[N@H+]1CCOC[C@H](C)C1 336552561 352145719 /nfs/dbraw/zinc/14/57/19/352145719.db2.gz 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1.363 20 30 ADEDRO C=CCC[N@@H+](C)[C@H]1CCC(=O)N(C)C1 653697325 409373746 /nfs/dbraw/zinc/37/37/46/409373746.db2.gz MFKLXDHJTBJQIQ-JTQLQIEISA-N 1 0 196.294 1.115 20 30 ADEDRO C[C@@H]1COCC[N@@H+]1CCCCC#N 49579388 409373913 /nfs/dbraw/zinc/37/39/13/409373913.db2.gz IZGPITLXLTYOMH-SNVBAGLBSA-N 1 0 182.267 1.401 20 30 ADEDRO C=CCC[N@@H+](C)CCCC(=O)N(C)C 653635994 409374113 /nfs/dbraw/zinc/37/41/13/409374113.db2.gz MIRXGBHGFJZLAW-UHFFFAOYSA-N 1 0 198.310 1.363 20 30 ADEDRO CN(CCC#N)CCC[NH+]1CCCC1 49332807 409374336 /nfs/dbraw/zinc/37/43/36/409374336.db2.gz MNWCYQLVJJBFJG-UHFFFAOYSA-N 1 0 195.310 1.318 20 30 ADEDRO C[C@H]([NH2+]CCCCC#N)[C@@H]1CCCO1 49578405 409374404 /nfs/dbraw/zinc/37/44/04/409374404.db2.gz SCWAUTYECVNBCU-QWRGUYRKSA-N 1 0 196.294 1.837 20 30 ADEDRO C=C(C)C[N@H+](C)CC[C@@H]1CCNC1=O 653609531 409374469 /nfs/dbraw/zinc/37/44/69/409374469.db2.gz RQNFKZJOMPLOKS-JTQLQIEISA-N 1 0 196.294 1.021 20 30 ADEDRO CCC#C[C@H](C)[NH2+][C@H]1C[C@H](O)C1(C)C 653742414 409374546 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IEKIRYFNWYGTLL-JTQLQIEISA-N 1 0 183.295 1.798 20 30 ADEDRO C=CCOCC[N@@H+](C[C@H](C)O)C1CC1 653902904 409382426 /nfs/dbraw/zinc/38/24/26/409382426.db2.gz AFSKENXTWALCQN-JTQLQIEISA-N 1 0 199.294 1.034 20 30 ADEDRO C=C(C)CC[N@@H+](C[C@@H](C)O)C1CC1 653902601 409382492 /nfs/dbraw/zinc/38/24/92/409382492.db2.gz XHBPOKBHFLKEGU-SNVBAGLBSA-N 1 0 183.295 1.798 20 30 ADEDRO C=C(CC)C[N@H+](C[C@@H](C)O)C1CC1 653901996 409382518 /nfs/dbraw/zinc/38/25/18/409382518.db2.gz IEKIRYFNWYGTLL-SNVBAGLBSA-N 1 0 183.295 1.798 20 30 ADEDRO C=C(C)C[N@@H+](C[C@@H](C)O)C1CC1 653898423 409382719 /nfs/dbraw/zinc/38/27/19/409382719.db2.gz YZBKNHQKWMZHBL-SECBINFHSA-N 1 0 169.268 1.408 20 30 ADEDRO C=CCCC[N@@H+](C[C@H](C)O)C1CC1 653898921 409382897 /nfs/dbraw/zinc/38/28/97/409382897.db2.gz TUZHZPCUDLGWGB-JTQLQIEISA-N 1 0 183.295 1.798 20 30 ADEDRO C=CCC[N@@H+](C[C@H](C)O)C1CC1 653898977 409382960 /nfs/dbraw/zinc/38/29/60/409382960.db2.gz UTXCWRRNHWDCMS-VIFPVBQESA-N 1 0 169.268 1.408 20 30 ADEDRO 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69855856 409414288 /nfs/dbraw/zinc/41/42/88/409414288.db2.gz OGEZEUAJQPUKKG-ZJUUUORDSA-N 1 0 169.268 1.720 20 30 ADEDRO C=CC[NH2+][C@H]1CCO[C@H](CC)C1 69855859 409415083 /nfs/dbraw/zinc/41/50/83/409415083.db2.gz OGEZEUAJQPUKKG-VHSXEESVSA-N 1 0 169.268 1.720 20 30 ADEDRO C=CC[NH2+][C@@H]1CCO[C@H](CC)C1 69855852 409415165 /nfs/dbraw/zinc/41/51/65/409415165.db2.gz OGEZEUAJQPUKKG-NXEZZACHSA-N 1 0 169.268 1.720 20 30 ADEDRO C=C[C@H](C)[NH2+][C@H]1CCCn2ccnc21 655722457 409415912 /nfs/dbraw/zinc/41/59/12/409415912.db2.gz BDDYARSOZMLSFE-UWVGGRQHSA-N 1 0 191.278 1.882 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@H]1CCCn2ccnc21 655722459 409416026 /nfs/dbraw/zinc/41/60/26/409416026.db2.gz BDDYARSOZMLSFE-ZJUUUORDSA-N 1 0 191.278 1.882 20 30 ADEDRO C=C[C@H](C)[NH2+][C@@H]1CCCn2ccnc21 655722458 409416061 /nfs/dbraw/zinc/41/60/61/409416061.db2.gz BDDYARSOZMLSFE-VHSXEESVSA-N 1 0 191.278 1.882 20 30 ADEDRO C=C[C@@H](C)[NH2+][C@@H]1CCCn2ccnc21 655722456 409416574 /nfs/dbraw/zinc/41/65/74/409416574.db2.gz BDDYARSOZMLSFE-NXEZZACHSA-N 1 0 191.278 1.882 20 30 ADEDRO C=CCCC(=O)NC[C@@H]([NH3+])C(C)C 70009104 409417334 /nfs/dbraw/zinc/41/73/34/409417334.db2.gz YVZXQVVAHNPLTA-SECBINFHSA-N 1 0 184.283 1.052 20 30 ADEDRO C=CCCC(=O)NC[C@H]([NH3+])C(C)C 70009108 409417561 /nfs/dbraw/zinc/41/75/61/409417561.db2.gz YVZXQVVAHNPLTA-VIFPVBQESA-N 1 0 184.283 1.052 20 30 ADEDRO C=CCN1CCC[C@H](C)[C@H]1C[NH3+] 70559339 409427098 /nfs/dbraw/zinc/42/70/98/409427098.db2.gz RXQMKFFLTAOPFY-VHSXEESVSA-N 1 0 168.284 1.232 20 30 ADEDRO C=CCN1CCC[C@@H](C)[C@H]1C[NH3+] 70559338 409427391 /nfs/dbraw/zinc/42/73/91/409427391.db2.gz RXQMKFFLTAOPFY-NXEZZACHSA-N 1 0 168.284 1.232 20 30 ADEDRO C=CCC[NH2+]Cc1ccco1 70591472 409428127 /nfs/dbraw/zinc/42/81/27/409428127.db2.gz PBXXYQXWUGWZKR-UHFFFAOYSA-N 1 0 151.209 1.945 20 30 ADEDRO C=CCCC[N@@H+]1CCCNCC1 70590934 409428660 /nfs/dbraw/zinc/42/86/60/409428660.db2.gz OQEPLZJRTNEXOZ-UHFFFAOYSA-N 1 0 168.284 1.248 20 30 ADEDRO C=CCC[NH2+][C@@H]1CCC[C@H]1OC 70592203 409429960 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198.310 1.893 20 30 ADEDRO C#CCCCC[NH2+][C@@H](C)[C@@H]1CCCO1 308660952 630021555 /nfs/dbraw/zinc/02/15/55/630021555.db2.gz PSDYUGXMARIKCM-RYUDHWBXSA-N 1 0 195.306 1.947 20 30 ADEDRO C=CCCC[NH2+][C@H](C(N)=O)[C@@H](C)CC 308573537 630017182 /nfs/dbraw/zinc/01/71/82/630017182.db2.gz CSNKJDDNENLFFI-UWVGGRQHSA-N 1 0 198.310 1.442 20 30 ADEDRO C#CCN(C)CCC[NH2+][C@@H](C)CCC 328256691 630017399 /nfs/dbraw/zinc/01/73/99/630017399.db2.gz KJWOKOQQWUFVKG-LBPRGKRZSA-N 1 0 196.338 1.720 20 30 ADEDRO C#CCN(C)CCC[NH2+]C[C@H](C)CC 328306777 630017417 /nfs/dbraw/zinc/01/74/17/630017417.db2.gz VUDAALDPDDDHBJ-GFCCVEGCSA-N 1 0 196.338 1.577 20 30 ADEDRO C#C[C@@H](CC)[NH2+]Cc1c(C)cnn1C 308570606 630017487 /nfs/dbraw/zinc/01/74/87/630017487.db2.gz BWDLAIRVXBQVQH-JTQLQIEISA-N 1 0 191.278 1.230 20 30 ADEDRO CCC(CC)(CC)[NH2+]C[C@H](O)CC#N 308724004 630019830 /nfs/dbraw/zinc/01/98/30/630019830.db2.gz FRSKYRWTURSTPM-SNVBAGLBSA-N 1 0 198.310 1.819 20 30 ADEDRO C#CCCC[NH2+]C1CC(OC(C)C)C1 308646506 630020637 /nfs/dbraw/zinc/02/06/37/630020637.db2.gz HWMWKMFLISNOMC-UHFFFAOYSA-N 1 0 195.306 1.945 20 30 ADEDRO C[C@H](C#N)C[NH2+][C@H](C)C[C@@H]1CCOC1 308639049 630020767 /nfs/dbraw/zinc/02/07/67/630020767.db2.gz DFGNSKDEEPNQLY-MXWKQRLJSA-N 1 0 196.294 1.551 20 30 ADEDRO C#C[C@H]([NH2+]C(CC)CC)[C@@H]1CCCO1 308717710 630020903 /nfs/dbraw/zinc/02/09/03/630020903.db2.gz BZFRCMHNALCWAP-RYUDHWBXSA-N 1 0 195.306 1.945 20 30 ADEDRO C#CC[NH2+][C@@H]1C[C@H](OC(C)C)C1(C)C 308640956 630021123 /nfs/dbraw/zinc/02/11/23/630021123.db2.gz DTHLKQABIJSGPT-MNOVXSKESA-N 1 0 195.306 1.801 20 30 ADEDRO C#CCCC[NH2+][C@H](C)[C@@]1(C)CCCO1 308646746 630021207 /nfs/dbraw/zinc/02/12/07/630021207.db2.gz HZKNOEFXSNRMMD-VXGBXAGGSA-N 1 0 195.306 1.947 20 30 ADEDRO C#CCCC[NH2+][C@@H](C)[C@]1(C)CCCO1 308646745 630021696 /nfs/dbraw/zinc/02/16/96/630021696.db2.gz HZKNOEFXSNRMMD-RYUDHWBXSA-N 1 0 195.306 1.947 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H](C)CC1CCOCC1 308665070 630021778 /nfs/dbraw/zinc/02/17/78/630021778.db2.gz 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/nfs/dbraw/zinc/02/85/97/630028597.db2.gz AOZFDMMSKUKVCO-WDEREUQCSA-N 1 0 196.294 1.647 20 30 ADEDRO C=C(Cl)C[NH2+]C1CC(OCC)C1 162477725 630031342 /nfs/dbraw/zinc/03/13/42/630031342.db2.gz IOAWEEDKGOAAPE-UHFFFAOYSA-N 1 0 189.686 1.896 20 30 ADEDRO C=C(CC)CN[C@H]1CC[NH2+]C1(C)C 925690210 630034743 /nfs/dbraw/zinc/03/47/43/630034743.db2.gz IBCXGYHFSBFRLP-JTQLQIEISA-N 1 0 182.311 1.683 20 30 ADEDRO C=C(CC)CN[C@@H]1CC[NH2+]C1(C)C 925690211 630035355 /nfs/dbraw/zinc/03/53/55/630035355.db2.gz IBCXGYHFSBFRLP-SNVBAGLBSA-N 1 0 182.311 1.683 20 30 ADEDRO CC#CCC[N@@H+]1CCC[C@@H]1C 334190356 630039376 /nfs/dbraw/zinc/03/93/76/630039376.db2.gz MULBSJVHOLSPHT-JTQLQIEISA-N 1 0 151.253 1.884 20 30 ADEDRO C#CCC[N@@H+]1CCO[C@@H]2CCC[C@@H]21 82493973 630039778 /nfs/dbraw/zinc/03/97/78/630039778.db2.gz SDXGBORCBCFCQI-WDEREUQCSA-N 1 0 179.263 1.263 20 30 ADEDRO C#CCCN1CC[NH+](C(C)C)CC1 82493809 630039794 /nfs/dbraw/zinc/03/97/94/630039794.db2.gz CJIVICXVVAVACN-UHFFFAOYSA-N 1 0 180.295 1.036 20 30 ADEDRO 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198.310 1.442 20 30 ADEDRO C=C[C@H](CC)CC(=O)N[C@H]1CC[NH2+]C1 911699024 630809278 /nfs/dbraw/zinc/80/92/78/630809278.db2.gz NMWMLSDCTSWOTM-ZJUUUORDSA-N 1 0 196.294 1.067 20 30 ADEDRO C=C[C@@H](CC)CC(=O)NC(C)(C)C[NH3+] 911763565 630809938 /nfs/dbraw/zinc/80/99/38/630809938.db2.gz ZSVAURFWVOTZPQ-VIFPVBQESA-N 1 0 198.310 1.442 20 30 ADEDRO C=C[C@H](CC)CC(=O)NCC[C@H](C)[NH3+] 911740432 630809976 /nfs/dbraw/zinc/80/99/76/630809976.db2.gz LREYQDVPBMQTNW-VHSXEESVSA-N 1 0 198.310 1.442 20 30 ADEDRO C=C[C@H](CC)CC(=O)NCC[NH2+]CC 911751253 630810006 /nfs/dbraw/zinc/81/00/06/630810006.db2.gz UXMZYXCFORKCQS-SNVBAGLBSA-N 1 0 198.310 1.314 20 30 ADEDRO C=C[C@@H](CC)CC(=O)NCC[NH2+]CC 911751251 630810065 /nfs/dbraw/zinc/81/00/65/630810065.db2.gz UXMZYXCFORKCQS-JTQLQIEISA-N 1 0 198.310 1.314 20 30 ADEDRO C=C[C@H](CC)CC(=O)N1CC[C@H]([NH3+])C1 911738159 630810245 /nfs/dbraw/zinc/81/02/45/630810245.db2.gz HNVDKUOHNLNBTQ-ZJUUUORDSA-N 1 0 196.294 1.148 20 30 ADEDRO C=C[C@@H](CC)CC(=O)N[C@H]1CC[NH2+]C1 911699022 630810509 /nfs/dbraw/zinc/81/05/09/630810509.db2.gz NMWMLSDCTSWOTM-UWVGGRQHSA-N 1 0 196.294 1.067 20 30 ADEDRO C=C[C@H](CC)CC(=O)NCC(C)(C)[NH3+] 911844794 630812421 /nfs/dbraw/zinc/81/24/21/630812421.db2.gz BXGIELBWDQQIBE-SECBINFHSA-N 1 0 198.310 1.442 20 30 ADEDRO C=C[C@H](CC)CC(=O)NC(C)(C)C[NH3+] 911763564 630810705 /nfs/dbraw/zinc/81/07/05/630810705.db2.gz ZSVAURFWVOTZPQ-SECBINFHSA-N 1 0 198.310 1.442 20 30 ADEDRO C=C[C@@H](CC)CC(=O)N1CC[C@H]([NH3+])C1 911738157 630810835 /nfs/dbraw/zinc/81/08/35/630810835.db2.gz HNVDKUOHNLNBTQ-UWVGGRQHSA-N 1 0 196.294 1.148 20 30 ADEDRO C=C[C@H](CC)CC(=O)N[C@@H]1CC[NH2+]C1 911699021 630810980 /nfs/dbraw/zinc/81/09/80/630810980.db2.gz NMWMLSDCTSWOTM-NXEZZACHSA-N 1 0 196.294 1.067 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N(CC)CC 911915979 630811285 /nfs/dbraw/zinc/81/12/85/630811285.db2.gz OEQYADAAJKWSCD-JTQLQIEISA-N 1 0 198.310 1.538 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)NC(C)C 911885848 630811499 /nfs/dbraw/zinc/81/14/99/630811499.db2.gz ZKPYWOQFWGSWAI-SECBINFHSA-N 1 0 184.283 1.195 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N[C@@H](C)CC 911895246 630811781 /nfs/dbraw/zinc/81/17/81/630811781.db2.gz LTGJEKFIGJRHCO-VHSXEESVSA-N 1 0 198.310 1.585 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N1CCCC1 911897135 630811797 /nfs/dbraw/zinc/81/17/97/630811797.db2.gz ZWFNTQKHDXBMST-JTQLQIEISA-N 1 0 196.294 1.292 20 30 ADEDRO C=C[C@@H](CC)CC(=O)N(C)[C@H](C)C[NH3+] 911811501 630812136 /nfs/dbraw/zinc/81/21/36/630812136.db2.gz AYHVEASYLBQTDN-ZJUUUORDSA-N 1 0 198.310 1.394 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NC(C)(C)C 911916319 630812268 /nfs/dbraw/zinc/81/22/68/630812268.db2.gz VJWUUCOPWSPZAE-VIFPVBQESA-N 1 0 198.310 1.585 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N1CCCC1 911897136 630812403 /nfs/dbraw/zinc/81/24/03/630812403.db2.gz ZWFNTQKHDXBMST-SNVBAGLBSA-N 1 0 196.294 1.292 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N[C@@H](C)CC 911895245 630812433 /nfs/dbraw/zinc/81/24/33/630812433.db2.gz LTGJEKFIGJRHCO-UWVGGRQHSA-N 1 0 198.310 1.585 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N(CC)CC 911915980 630812449 /nfs/dbraw/zinc/81/24/49/630812449.db2.gz OEQYADAAJKWSCD-SNVBAGLBSA-N 1 0 198.310 1.538 20 30 ADEDRO C=C[C@H](CC)CC(=O)N(C)[C@H](C)C[NH3+] 911811498 630812510 /nfs/dbraw/zinc/81/25/10/630812510.db2.gz AYHVEASYLBQTDN-NXEZZACHSA-N 1 0 198.310 1.394 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N[C@H](C)CC 911895247 630812840 /nfs/dbraw/zinc/81/28/40/630812840.db2.gz LTGJEKFIGJRHCO-ZJUUUORDSA-N 1 0 198.310 1.585 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NCCCC 911917745 630812885 /nfs/dbraw/zinc/81/28/85/630812885.db2.gz OALOAMYMMLEMPA-JTQLQIEISA-N 1 0 198.310 1.586 20 30 ADEDRO C=CCNC(=O)C[C@@H]([NH3+])CC(C)C 911928728 630812901 /nfs/dbraw/zinc/81/29/01/630812901.db2.gz PVXFQQBHOGSWEP-VIFPVBQESA-N 1 0 184.283 1.052 20 30 ADEDRO C=C[C@@H](CC)CC(=O)N(C)[C@@H](C)C[NH3+] 911811499 630813063 /nfs/dbraw/zinc/81/30/63/630813063.db2.gz AYHVEASYLBQTDN-UWVGGRQHSA-N 1 0 198.310 1.394 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NC(C)C 911885850 630813041 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1 0 191.249 1.933 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NCCC 911952461 630814087 /nfs/dbraw/zinc/81/40/87/630814087.db2.gz PWLXSONIWJBRBF-VIFPVBQESA-N 1 0 184.283 1.196 20 30 ADEDRO C#CCC[N@@H+]1CCn2cccc2[C@H]1C 920416213 630814500 /nfs/dbraw/zinc/81/45/00/630814500.db2.gz WDFWGGBYMVPKTL-LLVKDONJSA-N 1 0 188.274 1.888 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N(C)C(C)C 911939315 630814906 /nfs/dbraw/zinc/81/49/06/630814906.db2.gz ODZPURXKRYJIFE-SNVBAGLBSA-N 1 0 198.310 1.537 20 30 ADEDRO C#CCC[N@@H+]1CCn2cccc2[C@@H]1C 920416217 630815075 /nfs/dbraw/zinc/81/50/75/630815075.db2.gz WDFWGGBYMVPKTL-NSHDSACASA-N 1 0 188.274 1.888 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NCC(C)C 911935751 630815341 /nfs/dbraw/zinc/81/53/41/630815341.db2.gz YTSOWWWVWIVRNP-JTQLQIEISA-N 1 0 198.310 1.442 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)NCCC 911952460 630815412 /nfs/dbraw/zinc/81/54/12/630815412.db2.gz PWLXSONIWJBRBF-SECBINFHSA-N 1 0 184.283 1.196 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N(C)C(C)C 911939314 630815765 /nfs/dbraw/zinc/81/57/65/630815765.db2.gz ODZPURXKRYJIFE-JTQLQIEISA-N 1 0 198.310 1.537 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)NCC(C)C 911935752 630815982 /nfs/dbraw/zinc/81/59/82/630815982.db2.gz YTSOWWWVWIVRNP-SNVBAGLBSA-N 1 0 198.310 1.442 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N(C)C1CC1 912403660 630816961 /nfs/dbraw/zinc/81/69/61/630816961.db2.gz PHCSPNZGMMVBKV-JTQLQIEISA-N 1 0 196.294 1.291 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)N(C)CCC 912264256 630817560 /nfs/dbraw/zinc/81/75/60/630817560.db2.gz XLDJODWOBYHWOQ-JTQLQIEISA-N 1 0 198.310 1.538 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N(C)C1CC1 912403661 630817742 /nfs/dbraw/zinc/81/77/42/630817742.db2.gz PHCSPNZGMMVBKV-SNVBAGLBSA-N 1 0 196.294 1.291 20 30 ADEDRO C#CCNC(NCC=C)=[NH+]C(C)(C)C 912497567 630821806 /nfs/dbraw/zinc/82/18/06/630821806.db2.gz VICONAGKEUNUHA-UHFFFAOYSA-N 1 0 193.294 1.139 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)NCC1CC1 912195356 630817966 /nfs/dbraw/zinc/81/79/66/630817966.db2.gz MYJOUYYEJDDZFW-SNVBAGLBSA-N 1 0 196.294 1.196 20 30 ADEDRO C=CCCC[C@@H]([NH3+])C(=O)N(C)CCC 912264257 630818242 /nfs/dbraw/zinc/81/82/42/630818242.db2.gz XLDJODWOBYHWOQ-SNVBAGLBSA-N 1 0 198.310 1.538 20 30 ADEDRO C=CCCC[C@H]([NH3+])C(=O)NCC1CC1 912195355 630818534 /nfs/dbraw/zinc/81/85/34/630818534.db2.gz MYJOUYYEJDDZFW-JTQLQIEISA-N 1 0 196.294 1.196 20 30 ADEDRO C=CCNC(NCC=C)=[NH+]C(C)(C)C 912496971 630821138 /nfs/dbraw/zinc/82/11/38/630821138.db2.gz JDXBULINZPSXKJ-UHFFFAOYSA-N 1 0 195.310 1.692 20 30 ADEDRO CCC[NH+]=C(NC1CC1)NC(C)(C)C 912505670 630821422 /nfs/dbraw/zinc/82/14/22/630821422.db2.gz CRFGPBMSPDYNIC-UHFFFAOYSA-N 1 0 197.326 1.893 20 30 ADEDRO C=CCNC(NC(C)(C)C)=[NH+]C1CC1 912506086 630821460 /nfs/dbraw/zinc/82/14/60/630821460.db2.gz IPZZLHJAFYRFOJ-UHFFFAOYSA-N 1 0 195.310 1.669 20 30 ADEDRO C[NH+]=C(NCC1CC1)NC(C)(C)C 912497707 630821694 /nfs/dbraw/zinc/82/16/94/630821694.db2.gz ZRDZHRDROKIYSH-UHFFFAOYSA-N 1 0 183.299 1.360 20 30 ADEDRO C=CCNC(=O)C[C@H]([NH3+])C(C)(C)C 129446058 630821718 /nfs/dbraw/zinc/82/17/18/630821718.db2.gz UBSKKSVZAZWWNZ-QMMMGPOBSA-N 1 0 184.283 1.052 20 30 ADEDRO CCCNC(NC(C)(C)C)=[NH+]CC 912497436 630821743 /nfs/dbraw/zinc/82/17/43/630821743.db2.gz UJMNHTRZIKGAKR-UHFFFAOYSA-N 1 0 185.315 1.750 20 30 ADEDRO C#CCNC(NC(C)(C)C)=[NH+]C1CC1 912506514 630821936 /nfs/dbraw/zinc/82/19/36/630821936.db2.gz ODOXSWRHYVFLBP-UHFFFAOYSA-N 1 0 193.294 1.116 20 30 ADEDRO C=CCNC(NC(C)(C)C)=[NH+]CCC 912497669 630822002 /nfs/dbraw/zinc/82/20/02/630822002.db2.gz YGOWNOFSVQODJP-UHFFFAOYSA-N 1 0 197.326 1.916 20 30 ADEDRO C#CCNC(NC(C)(C)C)=[NH+]CCC 912509632 630822170 /nfs/dbraw/zinc/82/21/70/630822170.db2.gz MPCYNNXHJVCPRD-UHFFFAOYSA-N 1 0 195.310 1.363 20 30 ADEDRO C[NH+]=C(NCCC1CC1)NC(C)(C)C 912496963 630822254 /nfs/dbraw/zinc/82/22/54/630822254.db2.gz IVTSJRRWOKCGTR-UHFFFAOYSA-N 1 0 197.326 1.750 20 30 ADEDRO C#CCNC(NC(C)(C)C)=[NH+]C(C)C 912509428 630822292 /nfs/dbraw/zinc/82/22/92/630822292.db2.gz FHVVDSJDKFFBOM-UHFFFAOYSA-N 1 0 195.310 1.362 20 30 ADEDRO C=CCNC(NC(C)(C)C)=[NH+]C(C)C 912509923 630822411 /nfs/dbraw/zinc/82/24/11/630822411.db2.gz USHWLOCMGSLFNB-UHFFFAOYSA-N 1 0 197.326 1.915 20 30 ADEDRO CC[NH+]=C(NC1CC1)NC(C)(C)C 912507389 630822455 /nfs/dbraw/zinc/82/24/55/630822455.db2.gz ZXRADVDMUVPYST-UHFFFAOYSA-N 1 0 183.299 1.502 20 30 ADEDRO C=CC[N@@H+](CCCNC(C)=O)C(C)C 920781327 630822485 /nfs/dbraw/zinc/82/24/85/630822485.db2.gz NRKMAHKXBNIECT-UHFFFAOYSA-N 1 0 198.310 1.409 20 30 ADEDRO C[NH+]=C(NCC1CCC1)NC(C)(C)C 912497634 630822604 /nfs/dbraw/zinc/82/26/04/630822604.db2.gz WVLHAQSQPPPPDA-UHFFFAOYSA-N 1 0 197.326 1.750 20 30 ADEDRO CCCCNC(NC(C)(C)C)=[NH+]C 912496701 630822793 /nfs/dbraw/zinc/82/27/93/630822793.db2.gz CIUNUENYFKWGTF-UHFFFAOYSA-N 1 0 185.315 1.750 20 30 ADEDRO CC[NH+]=C(NCC(C)C)NC(C)(C)C 912509365 630823043 /nfs/dbraw/zinc/82/30/43/630823043.db2.gz DUCUFDVATOVVNL-UHFFFAOYSA-N 1 0 199.342 1.996 20 30 ADEDRO C[NH+]=C(NCC(C)C)NC(C)(C)C 912509636 630823244 /nfs/dbraw/zinc/82/32/44/630823244.db2.gz MUPRXRHQDCDBHC-UHFFFAOYSA-N 1 0 185.315 1.606 20 30 ADEDRO C#C[C@H](CCC)NC(=[NH2+])NCCC 233041032 630824607 /nfs/dbraw/zinc/82/46/07/630824607.db2.gz HYLRNGMASPQNIT-SECBINFHSA-N 1 0 181.283 1.312 20 30 ADEDRO C=CC[NH2+]Cc1cnn(C2CCC2)c1 921474632 630825260 /nfs/dbraw/zinc/82/52/60/630825260.db2.gz DDAAKZTUEWRGOK-UHFFFAOYSA-N 1 0 191.278 1.884 20 30 ADEDRO C#C[C@@H](CCC)NC(=[NH2+])NC(C)C 233294533 630825341 /nfs/dbraw/zinc/82/53/41/630825341.db2.gz DHVCLGFADPYMAG-VIFPVBQESA-N 1 0 181.283 1.311 20 30 ADEDRO C#C[C@@H](CCC)NC(=[NH2+])NCCC 233042587 630825618 /nfs/dbraw/zinc/82/56/18/630825618.db2.gz HYLRNGMASPQNIT-VIFPVBQESA-N 1 0 181.283 1.312 20 30 ADEDRO C#C[C@@H](CCC)NC(=[NH2+])NCC(C)C 233294555 630825750 /nfs/dbraw/zinc/82/57/50/630825750.db2.gz KFFHLCYVLYVERR-JTQLQIEISA-N 1 0 195.310 1.558 20 30 ADEDRO C#CC[NH2+][C@@H]1CCC[C@H]1SCC 233838114 630827077 /nfs/dbraw/zinc/82/70/77/630827077.db2.gz IZKMFTIGOIEKCR-NXEZZACHSA-N 1 0 183.320 1.883 20 30 ADEDRO C#CCC[NH2+][C@H](COCC)C(C)C 233726358 630827810 /nfs/dbraw/zinc/82/78/10/630827810.db2.gz JEGHSKDMOXJETF-LLVKDONJSA-N 1 0 183.295 1.660 20 30 ADEDRO C#CCC[NH2+][C@@H](COCC)C(C)C 233771570 630828258 /nfs/dbraw/zinc/82/82/58/630828258.db2.gz JEGHSKDMOXJETF-NSHDSACASA-N 1 0 183.295 1.660 20 30 ADEDRO C#CC[NH2+][C@@H]1CCC[C@@H]1SCC 233840711 630828877 /nfs/dbraw/zinc/82/88/77/630828877.db2.gz IZKMFTIGOIEKCR-ZJUUUORDSA-N 1 0 183.320 1.883 20 30 ADEDRO C#C[C@H](CC)[NH2+]C1CC(OCC)C1 233729241 630829166 /nfs/dbraw/zinc/82/91/66/630829166.db2.gz SZCDSELNZLBPPW-KPPDAEKUSA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@H](CCC)NC(=[NH2+])NC(C)(C)C 233356878 630829173 /nfs/dbraw/zinc/82/91/73/630829173.db2.gz VTSMZAIBEPTFHL-SECBINFHSA-N 1 0 195.310 1.701 20 30 ADEDRO C#C[C@@H](CC)[NH2+]C1CC(OCC)C1 233729867 630829271 /nfs/dbraw/zinc/82/92/71/630829271.db2.gz SZCDSELNZLBPPW-WHXUTIOJSA-N 1 0 181.279 1.555 20 30 ADEDRO C#C[C@H](CCC)NC(=[NH2+])NCC(C)C 233356891 630829424 /nfs/dbraw/zinc/82/94/24/630829424.db2.gz KFFHLCYVLYVERR-SNVBAGLBSA-N 1 0 195.310 1.558 20 30 ADEDRO C#C[C@H](CCC)NC(=[NH2+])NC(C)C 233356882 630829593 /nfs/dbraw/zinc/82/95/93/630829593.db2.gz DHVCLGFADPYMAG-SECBINFHSA-N 1 0 181.283 1.311 20 30 ADEDRO C=CC[C@H](C)NC(=O)C[C@@H]([NH3+])C1CC1 164180378 630829882 /nfs/dbraw/zinc/82/98/82/630829882.db2.gz AWDMAMFYTSLIKS-WCBMZHEXSA-N 1 0 196.294 1.195 20 30 ADEDRO C#C[C@@H](CC)[NH2+][C@@H](C)C1CCOCC1 233889055 630829958 /nfs/dbraw/zinc/82/99/58/630829958.db2.gz MVXDOUGZHFKNTA-JQWIXIFHSA-N 1 0 195.306 1.803 20 30 ADEDRO C#C[C@@H](CC)[NH2+]CC[C@H]1CCOC1 233894458 630830027 /nfs/dbraw/zinc/83/00/27/630830027.db2.gz BOLOHXAOLBDDQG-QWRGUYRKSA-N 1 0 181.279 1.414 20 30 ADEDRO C=CCSCC[NH2+]Cc1cnc[nH]1 163891256 630830078 /nfs/dbraw/zinc/83/00/78/630830078.db2.gz ITNCJQWWPHWUII-UHFFFAOYSA-N 1 0 197.307 1.419 20 30 ADEDRO C#C[C@@H](CC)[NH2+]CC1(SC)CC1 233902861 630830114 /nfs/dbraw/zinc/83/01/14/630830114.db2.gz QBUXGTRTMIWCBZ-VIFPVBQESA-N 1 0 183.320 1.883 20 30 ADEDRO C#C[C@@H](CC)[NH2+]CC[C@@H]1CCOC1 233894020 630830138 /nfs/dbraw/zinc/83/01/38/630830138.db2.gz BOLOHXAOLBDDQG-MNOVXSKESA-N 1 0 181.279 1.414 20 30 ADEDRO CC[C@@H](CC#N)[NH2+]CCCCCCO 233869314 630830242 /nfs/dbraw/zinc/83/02/42/630830242.db2.gz OVDDJUBMTXMJQP-NSHDSACASA-N 1 0 198.310 1.821 20 30 ADEDRO C=CCCCC(=O)NC[C@H]([NH3+])C1CC1 179570968 630830366 /nfs/dbraw/zinc/83/03/66/630830366.db2.gz AINIQUGEBMEFDJ-JTQLQIEISA-N 1 0 196.294 1.196 20 30 ADEDRO C#C[C@@H](CC)NC(=[NH2+])NCC(C)C 233900933 630830662 /nfs/dbraw/zinc/83/06/62/630830662.db2.gz XXPXFCLYWXFRCG-VIFPVBQESA-N 1 0 181.283 1.168 20 30 ADEDRO C#C[C@@H](CC)[NH2+][C@H](C)C1CCOCC1 233891406 630830850 /nfs/dbraw/zinc/83/08/50/630830850.db2.gz MVXDOUGZHFKNTA-PWSUYJOCSA-N 1 0 195.306 1.803 20 30 ADEDRO C=CCCCC(=O)NC[C@@H]([NH3+])C1CC1 179570980 630831006 /nfs/dbraw/zinc/83/10/06/630831006.db2.gz AINIQUGEBMEFDJ-SNVBAGLBSA-N 1 0 196.294 1.196 20 30 ADEDRO C=CC[C@H](C)NC(=O)C[C@H]([NH3+])C1CC1 164180147 630831009 /nfs/dbraw/zinc/83/10/09/630831009.db2.gz AWDMAMFYTSLIKS-WPRPVWTQSA-N 1 0 196.294 1.195 20 30 ADEDRO C#CCSCC[NH2+]C1CCCC1 164316807 630831260 /nfs/dbraw/zinc/83/12/60/630831260.db2.gz VDXLQXJIRGIVNX-UHFFFAOYSA-N 1 0 183.320 1.885 20 30 ADEDRO CO[C@@H](C)C[N@H+](CCC#N)CC(C)C 164060484 630831631 /nfs/dbraw/zinc/83/16/31/630831631.db2.gz OONVHBBMFUTKQH-NSHDSACASA-N 1 0 198.310 1.893 20 30 ADEDRO C=CC[C@@H](C)NC(=O)C[C@@H]([NH3+])C1CC1 164180493 630831682 /nfs/dbraw/zinc/83/16/82/630831682.db2.gz AWDMAMFYTSLIKS-PSASIEDQSA-N 1 0 196.294 1.195 20 30 ADEDRO C=CC[C@@H](C)NC(=O)C[C@H]([NH3+])C1CC1 164180252 630832054 /nfs/dbraw/zinc/83/20/54/630832054.db2.gz AWDMAMFYTSLIKS-SCZZXKLOSA-N 1 0 196.294 1.195 20 30 ADEDRO CO[C@H](C)C[N@H+](CCC#N)CC(C)C 164060370 630832178 /nfs/dbraw/zinc/83/21/78/630832178.db2.gz OONVHBBMFUTKQH-LLVKDONJSA-N 1 0 198.310 1.893 20 30 ADEDRO COC1CCC([NH2+]CCC#N)CC1 164237017 630832252 /nfs/dbraw/zinc/83/22/52/630832252.db2.gz DBHDGIBAVZAIEP-UHFFFAOYSA-N 1 0 182.267 1.447 20 30 ADEDRO C#CCSCC[NH2+]Cc1ccco1 164315376 630833044 /nfs/dbraw/zinc/83/30/44/630833044.db2.gz POKGGUJXRCNAQS-UHFFFAOYSA-N 1 0 195.287 1.736 20 30 ADEDRO N#CCCC[NH2+]Cc1ccccc1O 164246925 630833225 /nfs/dbraw/zinc/83/32/25/630833225.db2.gz SEMAUCWTGJKYDL-UHFFFAOYSA-N 1 0 190.246 1.786 20 30 ADEDRO CC(C)(C#N)C[NH2+]C[C@@H]1CCCOC1 164684866 630834227 /nfs/dbraw/zinc/83/42/27/630834227.db2.gz FQBJJFSEMOINQT-JTQLQIEISA-N 1 0 196.294 1.552 20 30 ADEDRO C#CC[N@H+]1CC[C@H](C(C)(C)C)C1 164576708 630834328 /nfs/dbraw/zinc/83/43/28/630834328.db2.gz XJZBMYAGAFGETB-JTQLQIEISA-N 1 0 165.280 1.988 20 30 ADEDRO C#CC[N@H+]1CC[C@@H](C(C)(C)C)C1 164576596 630835109 /nfs/dbraw/zinc/83/51/09/630835109.db2.gz XJZBMYAGAFGETB-SNVBAGLBSA-N 1 0 165.280 1.988 20 30 ADEDRO C#CCSCC[NH2+]C1CCOCC1 164639855 630835887 /nfs/dbraw/zinc/83/58/87/630835887.db2.gz DQGSYXSIFHTPMN-UHFFFAOYSA-N 1 0 199.319 1.121 20 30 ADEDRO C=CC[NH2+][C@H]1CN(C(C)=O)CC1(C)C 995283893 630836488 /nfs/dbraw/zinc/83/64/88/630836488.db2.gz YTYSAMCSRUXSQD-JTQLQIEISA-N 1 0 196.294 1.019 20 30 ADEDRO C=CC[NH2+][C@@H]1CN(C(C)=O)CC1(C)C 995283900 630836512 /nfs/dbraw/zinc/83/65/12/630836512.db2.gz YTYSAMCSRUXSQD-SNVBAGLBSA-N 1 0 196.294 1.019 20 30 ADEDRO C#C[C@H](C)[NH2+]Cc1ccnn1CCC 164874951 630839526 /nfs/dbraw/zinc/83/95/26/630839526.db2.gz RZOKWTHYXCWLRY-JTQLQIEISA-N 1 0 191.278 1.404 20 30 ADEDRO C=C(C)CC[NH+]1CC(NC(=O)CC)C1 1030039283 630839612 /nfs/dbraw/zinc/83/96/12/630839612.db2.gz DTOLUEPTIDRUDE-UHFFFAOYSA-N 1 0 196.294 1.163 20 30 ADEDRO C#C[C@@H](C)[NH2+]Cc1ccnn1CCC 164875077 630840611 /nfs/dbraw/zinc/84/06/11/630840611.db2.gz RZOKWTHYXCWLRY-SNVBAGLBSA-N 1 0 191.278 1.404 20 30 ADEDRO C#CCC[NH2+][C@H]1CCC[C@@H]1C 82497113 630841286 /nfs/dbraw/zinc/84/12/86/630841286.db2.gz LNPJRLUMNBJBFJ-UWVGGRQHSA-N 1 0 151.253 1.788 20 30 ADEDRO C#CCC[NH2+][C@@H]1CCC[C@H]1OC 82497048 630841634 /nfs/dbraw/zinc/84/16/34/630841634.db2.gz QOMMPBDICCXYOZ-NXEZZACHSA-N 1 0 167.252 1.167 20 30 ADEDRO C#CCC[N@@H+](C)C1CCCC1 82493778 630841774 /nfs/dbraw/zinc/84/17/74/630841774.db2.gz YEKOSCJNZPQODN-UHFFFAOYSA-N 1 0 151.253 1.884 20 30 ADEDRO C#CCC[N@H+]1CCC[C@H]1CC 82496711 630842521 /nfs/dbraw/zinc/84/25/21/630842521.db2.gz OKFUSUMCQMUNIS-SNVBAGLBSA-N 1 0 151.253 1.884 20 30 ADEDRO C#CCCN1CC[NH+]([C@@H](C)CC)CC1 82494025 630842533 /nfs/dbraw/zinc/84/25/33/630842533.db2.gz YFNRTIMIDZORIY-LBPRGKRZSA-N 1 0 194.322 1.426 20 30 ADEDRO C#CCC[N@@H+]1CCO[C@H](CC)C1 82495763 630842718 /nfs/dbraw/zinc/84/27/18/630842718.db2.gz GEIKJJAIYQHUAZ-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#CCC[N@@H+]1CCCO[C@@H](C)C1 82494034 630842788 /nfs/dbraw/zinc/84/27/88/630842788.db2.gz ZXEDBTIPRFAFFP-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#CCC[NH2+][C@@H]1CCC[C@@H]1C 82497115 630842829 /nfs/dbraw/zinc/84/28/29/630842829.db2.gz LNPJRLUMNBJBFJ-VHSXEESVSA-N 1 0 151.253 1.788 20 30 ADEDRO C#CCC[N@H+]1C[C@H](C)OC(C)(C)C1 82493985 630843549 /nfs/dbraw/zinc/84/35/49/630843549.db2.gz JQYZFUJJFFAKMV-JTQLQIEISA-N 1 0 181.279 1.509 20 30 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176.263 1.908 20 30 ADEDRO C[C@H](CC#N)[NH2+]CCCCCCO 224494242 630845631 /nfs/dbraw/zinc/84/56/31/630845631.db2.gz TYRCYOZJDQYJCK-SNVBAGLBSA-N 1 0 184.283 1.431 20 30 ADEDRO N#Cc1ccc2c(C[NH3+])c[nH]c2c1 82855454 630845724 /nfs/dbraw/zinc/84/57/24/630845724.db2.gz VTLGNFFUDNAXFO-UHFFFAOYSA-N 1 0 171.203 1.498 20 30 ADEDRO N#Cc1ccc2[nH]cc(C[NH3+])c2c1 82855453 630845790 /nfs/dbraw/zinc/84/57/90/630845790.db2.gz UPZDYTARJKBWAT-UHFFFAOYSA-N 1 0 171.203 1.498 20 30 ADEDRO CC[N@@H+]1CCC[C@H](S)CC1 83423232 630846059 /nfs/dbraw/zinc/84/60/59/630846059.db2.gz WYBZUCCNARONSE-QMMMGPOBSA-N 1 0 159.298 1.791 20 30 ADEDRO C[C@@H](CC#N)[NH2+]CCCCCCO 224494202 630846113 /nfs/dbraw/zinc/84/61/13/630846113.db2.gz TYRCYOZJDQYJCK-JTQLQIEISA-N 1 0 184.283 1.431 20 30 ADEDRO CC[N@@H+]1CCC[C@@H](S)CC1 83423234 630847228 /nfs/dbraw/zinc/84/72/28/630847228.db2.gz WYBZUCCNARONSE-MRVPVSSYSA-N 1 0 159.298 1.791 20 30 ADEDRO C#C[C@H](C)[NH2+][C@H]1CCC[C@H](OC)C1 166698589 630847494 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/nfs/dbraw/zinc/86/95/00/630869500.db2.gz QQNFHJDVLMOWIR-DTWKUNHWSA-N 1 0 155.241 1.023 20 30 ADEDRO C#CCC[NH2+][C@@H](C)[C@H]1CCOC1 229636924 630869528 /nfs/dbraw/zinc/86/95/28/630869528.db2.gz XJWSGUAHIZJVAL-UWVGGRQHSA-N 1 0 167.252 1.024 20 30 ADEDRO C#CCCCC[NH2+]CC1(C)COC1 229639727 630869777 /nfs/dbraw/zinc/86/97/77/630869777.db2.gz CBYGKHYRAJZPOS-UHFFFAOYSA-N 1 0 181.279 1.416 20 30 ADEDRO C#CCC[N@@H+]1C[C@@H](C)[C@@H](C)C1 86011387 630869885 /nfs/dbraw/zinc/86/98/85/630869885.db2.gz JVIXLDZESARJSP-AOOOYVTPSA-N 1 0 151.253 1.598 20 30 ADEDRO C#C[C@H](C)N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 229547465 630869904 /nfs/dbraw/zinc/86/99/04/630869904.db2.gz KNDIOPFIUIDNLL-SDDRHHMPSA-N 1 0 192.306 1.225 20 30 ADEDRO C#C[C@@H](CC)NCc1ccon1 229544568 630870057 /nfs/dbraw/zinc/87/00/57/630870057.db2.gz VIUUTYWDYSVPDD-QMMMGPOBSA-N 1 0 164.208 1.176 20 30 ADEDRO C#C[C@@H](C)[NH2+][C@@H](C)COCC 229523654 630869946 /nfs/dbraw/zinc/86/99/46/630869946.db2.gz QQNFHJDVLMOWIR-BDAKNGLRSA-N 1 0 155.241 1.023 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@H](C)CCOC 229534994 630869987 /nfs/dbraw/zinc/86/99/87/630869987.db2.gz VZHIBJZYPKWAEW-NXEZZACHSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@@H](CC)[NH2+][C@@H](C)CCOC 229534970 630869990 /nfs/dbraw/zinc/86/99/90/630869990.db2.gz VZHIBJZYPKWAEW-UWVGGRQHSA-N 1 0 169.268 1.413 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@H]1CCOC(C)(C)C1 229550427 630870103 /nfs/dbraw/zinc/87/01/03/630870103.db2.gz MMCWDSSOIXSIJL-MNOVXSKESA-N 1 0 195.306 1.945 20 30 ADEDRO C#CCCCC[NH2+]C[C@@H](O)CC 229677445 630870418 /nfs/dbraw/zinc/87/04/18/630870418.db2.gz LPINKWYPIVDLKP-JTQLQIEISA-N 1 0 169.268 1.150 20 30 ADEDRO C#CCCCC[NH2+]C1CCC(O)CC1 229643122 630870452 /nfs/dbraw/zinc/87/04/52/630870452.db2.gz CTPSEIKDFLBZLV-UHFFFAOYSA-N 1 0 195.306 1.683 20 30 ADEDRO C#C[C@H](CC)NCc1ccon1 229544574 630870570 /nfs/dbraw/zinc/87/05/70/630870570.db2.gz VIUUTYWDYSVPDD-MRVPVSSYSA-N 1 0 164.208 1.176 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@@H]1CCO[C@@H]1C 229549374 630870600 /nfs/dbraw/zinc/87/06/00/630870600.db2.gz JLHBFTCOSPFSIG-OPRDCNLKSA-N 1 0 167.252 1.165 20 30 ADEDRO C#CCCCC[NH2+]C[C@H](O)CC 229677452 630870685 /nfs/dbraw/zinc/87/06/85/630870685.db2.gz LPINKWYPIVDLKP-SNVBAGLBSA-N 1 0 169.268 1.150 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@@H]1CCOC(C)(C)C1 229550414 630870743 /nfs/dbraw/zinc/87/07/43/630870743.db2.gz MMCWDSSOIXSIJL-GHMZBOCLSA-N 1 0 195.306 1.945 20 30 ADEDRO C#C[C@H](C)[NH2+][C@@H](C)COCC 229523636 630870852 /nfs/dbraw/zinc/87/08/52/630870852.db2.gz QQNFHJDVLMOWIR-IUCAKERBSA-N 1 0 155.241 1.023 20 30 ADEDRO C#CCCCC[NH2+]Cc1cncn1C 229743294 630871565 /nfs/dbraw/zinc/87/15/65/630871565.db2.gz SFNXTGQAYXXVOA-UHFFFAOYSA-N 1 0 191.278 1.313 20 30 ADEDRO C#C[C@@H](CC)NCc1cc(C)on1 229523683 630871042 /nfs/dbraw/zinc/87/10/42/630871042.db2.gz IXNMUJBGJOTXPJ-VIFPVBQESA-N 1 0 178.235 1.484 20 30 ADEDRO C#C[C@H](CC)[NH2+][C@H]1CCO[C@@H]1C 229549393 630871100 /nfs/dbraw/zinc/87/11/00/630871100.db2.gz JLHBFTCOSPFSIG-BBBLOLIVSA-N 1 0 167.252 1.165 20 30 ADEDRO C#CCCCC[NH2+]Cc1c[nH]nc1C 229743714 630871717 /nfs/dbraw/zinc/87/17/17/630871717.db2.gz MLMAIPMUEILEBH-UHFFFAOYSA-N 1 0 191.278 1.611 20 30 ADEDRO C#CCC[N@H+]1CCC[C@H](OC)C1 230071965 630872339 /nfs/dbraw/zinc/87/23/39/630872339.db2.gz YJPDVPAFAXRZSH-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#C[C@@H](CC)[NH2+]Cc1ccnn1CC 229902008 630872701 /nfs/dbraw/zinc/87/27/01/630872701.db2.gz RRTOHJCPJODDHX-JTQLQIEISA-N 1 0 191.278 1.404 20 30 ADEDRO C#C[C@@H](CC)[NH2+]Cc1cc(C)nn1C 229967376 630872968 /nfs/dbraw/zinc/87/29/68/630872968.db2.gz QDHCFZOBTPTAHT-JTQLQIEISA-N 1 0 191.278 1.230 20 30 ADEDRO C[C@@H](CC#N)[N@H+](C)CCCCCCO 229960240 630873142 /nfs/dbraw/zinc/87/31/42/630873142.db2.gz KJKPCCAOLNKQGN-NSHDSACASA-N 1 0 198.310 1.773 20 30 ADEDRO C#CCC[N@H+]1CCC[C@@](C)(O)CC1 230374454 630876300 /nfs/dbraw/zinc/87/63/00/630876300.db2.gz NDOOHBVRWXRMGF-LLVKDONJSA-N 1 0 181.279 1.247 20 30 ADEDRO CCN(CCC#N)CC[NH+]1CCCC1 230073854 630873319 /nfs/dbraw/zinc/87/33/19/630873319.db2.gz AMXZOIIOAWRBRF-UHFFFAOYSA-N 1 0 195.310 1.318 20 30 ADEDRO C=CC[N@H+](C[C@H](O)CC#N)C(C)C 929292862 630873388 /nfs/dbraw/zinc/87/33/88/630873388.db2.gz RJOQUJPULVLFGL-SNVBAGLBSA-N 1 0 182.267 1.157 20 30 ADEDRO Cc1cccc(C)c1CNC(N)=[NH2+] 199942961 630873407 /nfs/dbraw/zinc/87/34/07/630873407.db2.gz CRVKUUQDRLIHET-UHFFFAOYSA-N 1 0 177.251 1.077 20 30 ADEDRO S[C@H]1CC[N@@H+](C2CC2)C1 61985192 630873622 /nfs/dbraw/zinc/87/36/22/630873622.db2.gz ZIRBLEYPXVIUTD-ZETCQYMHSA-N 1 0 143.255 1.153 20 30 ADEDRO C#C[C@H](CC)[NH2+]Cc1ccnn1CC 229902015 630873901 /nfs/dbraw/zinc/87/39/01/630873901.db2.gz RRTOHJCPJODDHX-SNVBAGLBSA-N 1 0 191.278 1.404 20 30 ADEDRO C#CCN1CC[C@H]([NH+](CC)CC)C1 62967701 630884463 /nfs/dbraw/zinc/88/44/63/630884463.db2.gz JAFVDEUAFKDJCJ-NSHDSACASA-N 1 0 180.295 1.036 20 30 ADEDRO C#CCC[N@H+]1CCC[C@@H](OC)C1 230071959 630873974 /nfs/dbraw/zinc/87/39/74/630873974.db2.gz YJPDVPAFAXRZSH-SNVBAGLBSA-N 1 0 167.252 1.121 20 30 ADEDRO C#C[C@H](CC)[NH2+]Cc1cc(C)nn1C 229967382 630874032 /nfs/dbraw/zinc/87/40/32/630874032.db2.gz QDHCFZOBTPTAHT-SNVBAGLBSA-N 1 0 191.278 1.230 20 30 ADEDRO C#CCCC[NH2+]Cc1cc[nH]c1 228128175 630874566 /nfs/dbraw/zinc/87/45/66/630874566.db2.gz RNPGIOHVPXZRQA-UHFFFAOYSA-N 1 0 162.236 1.518 20 30 ADEDRO C[C@H](CC#N)[N@H+](C)CCCCCCO 229960248 630874752 /nfs/dbraw/zinc/87/47/52/630874752.db2.gz KJKPCCAOLNKQGN-LLVKDONJSA-N 1 0 198.310 1.773 20 30 ADEDRO S[C@@H]1CC[N@@H+](C2CC2)C1 61985193 630874983 /nfs/dbraw/zinc/87/49/83/630874983.db2.gz ZIRBLEYPXVIUTD-SSDOTTSWSA-N 1 0 143.255 1.153 20 30 ADEDRO C#CCCC[NH2+]C1CCC(OC)CC1 230390245 630875931 /nfs/dbraw/zinc/87/59/31/630875931.db2.gz CIDLFFCZMIHOOV-UHFFFAOYSA-N 1 0 195.306 1.947 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@](C)(OC)C1 230282060 630876250 /nfs/dbraw/zinc/87/62/50/630876250.db2.gz PVMUWFVAAUTKPB-LBPRGKRZSA-N 1 0 195.306 1.901 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@](C)(O)CC1 230374450 630877351 /nfs/dbraw/zinc/87/73/51/630877351.db2.gz HIWNIZUIGZPYQS-LBPRGKRZSA-N 1 0 195.306 1.637 20 30 ADEDRO C#CCC[NH2+]C(C)(C)c1nccs1 230319412 630878038 /nfs/dbraw/zinc/87/80/38/630878038.db2.gz AFZUXBJGWJDHKF-UHFFFAOYSA-N 1 0 194.303 1.991 20 30 ADEDRO C#CCC[N@H+]1CCC[C@](C)(OC)C1 230282066 630878151 /nfs/dbraw/zinc/87/81/51/630878151.db2.gz RBZVFORKLLLERF-NSHDSACASA-N 1 0 181.279 1.511 20 30 ADEDRO C#CCCC[NH2+]Cc1ccc(C)cn1 230221411 630878269 /nfs/dbraw/zinc/87/82/69/630878269.db2.gz SOEZYYUKONWRJB-UHFFFAOYSA-N 1 0 188.274 1.893 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@@](C)(O)CC1 230374448 630878501 /nfs/dbraw/zinc/87/85/01/630878501.db2.gz HIWNIZUIGZPYQS-GFCCVEGCSA-N 1 0 195.306 1.637 20 30 ADEDRO C#CCCC[N@H+]1CCC[C@@](C)(OC)C1 230282057 630878635 /nfs/dbraw/zinc/87/86/35/630878635.db2.gz PVMUWFVAAUTKPB-GFCCVEGCSA-N 1 0 195.306 1.901 20 30 ADEDRO C#CCC[N@H+]1CCC[C@](C)(O)CC1 230374456 630878799 /nfs/dbraw/zinc/87/87/99/630878799.db2.gz NDOOHBVRWXRMGF-NSHDSACASA-N 1 0 181.279 1.247 20 30 ADEDRO C#C[C@@H](CC)[NH2+]C[C@H]1CCSC1 228564094 630878868 /nfs/dbraw/zinc/87/88/68/630878868.db2.gz NINAHUBVXCUBKH-ZJUUUORDSA-N 1 0 183.320 1.741 20 30 ADEDRO C=C(Cl)CN(C)CC(C)(C)C[NH3+] 86638160 630880051 /nfs/dbraw/zinc/88/00/51/630880051.db2.gz GEZWUXDNAZZZJN-UHFFFAOYSA-N 1 0 190.718 1.656 20 30 ADEDRO N#Cc1ccc(C[NH2+][C@@H]2C=CCC2)o1 700544340 630880375 /nfs/dbraw/zinc/88/03/75/630880375.db2.gz RRQWJIRUQFAHAW-SECBINFHSA-N 1 0 188.230 1.959 20 30 ADEDRO C#CCCCNC(=[NH2+])NC1CCCC1 230515954 630880460 /nfs/dbraw/zinc/88/04/60/630880460.db2.gz SPQYCGXVBLIBHO-UHFFFAOYSA-N 1 0 193.294 1.456 20 30 ADEDRO C#CCCC[N@H+]1CC[C@H](C)[C@@H](CO)C1 700439620 630881025 /nfs/dbraw/zinc/88/10/25/630881025.db2.gz XETMJGVHRHREQK-NWDGAFQWSA-N 1 0 195.306 1.350 20 30 ADEDRO C#CCCCC[NH2+]Cc1ncc(C)o1 700389976 630881574 /nfs/dbraw/zinc/88/15/74/630881574.db2.gz MDZIFUFMVYZGLQ-UHFFFAOYSA-N 1 0 192.262 1.876 20 30 ADEDRO C#CCCC[N@H+]1CC[C@@H](C)[C@@H](CO)C1 700439622 630882083 /nfs/dbraw/zinc/88/20/83/630882083.db2.gz XETMJGVHRHREQK-VXGBXAGGSA-N 1 0 195.306 1.350 20 30 ADEDRO C#CCCC[N@H+]1CC[C@@H](C)[C@H](CO)C1 700439619 630882769 /nfs/dbraw/zinc/88/27/69/630882769.db2.gz XETMJGVHRHREQK-NEPJUHHUSA-N 1 0 195.306 1.350 20 30 ADEDRO N#Cc1ccc(C[NH2+][C@H]2C=CCC2)o1 700544342 630882832 /nfs/dbraw/zinc/88/28/32/630882832.db2.gz RRQWJIRUQFAHAW-VIFPVBQESA-N 1 0 188.230 1.959 20 30 ADEDRO C#CCCC[NH2+]Cc1cscn1 230705755 630882918 /nfs/dbraw/zinc/88/29/18/630882918.db2.gz FLHZWQASVWIPPH-UHFFFAOYSA-N 1 0 180.276 1.646 20 30 ADEDRO C#CCCC[N@H+]1CC[C@H](C)[C@H](CO)C1 700439621 630882881 /nfs/dbraw/zinc/88/28/81/630882881.db2.gz XETMJGVHRHREQK-RYUDHWBXSA-N 1 0 195.306 1.350 20 30 ADEDRO C#CCCC[NH2+]Cc1c[nH]nc1C 230705933 630882955 /nfs/dbraw/zinc/88/29/55/630882955.db2.gz LFUIVLILMWPCOI-UHFFFAOYSA-N 1 0 177.251 1.221 20 30 ADEDRO C#CCCC[NH2+]Cc1scnc1C 230705513 630883850 /nfs/dbraw/zinc/88/38/50/630883850.db2.gz DWOUKJSJKBAWRK-UHFFFAOYSA-N 1 0 194.303 1.955 20 30 ADEDRO C#CCCC[NH2+]Cc1cccc(O)c1 230705872 630883921 /nfs/dbraw/zinc/88/39/21/630883921.db2.gz OANLMJNECHSHEQ-UHFFFAOYSA-N 1 0 189.258 1.895 20 30 ADEDRO C#CCN(CC)CCC[NH+](CC)CC 230729441 630883954 /nfs/dbraw/zinc/88/39/54/630883954.db2.gz LYFHQLWDAXNVEB-UHFFFAOYSA-N 1 0 196.338 1.673 20 30 ADEDRO C=CC[N@H+]1CC[C@H](N(CC)C(C)=O)C1 1033713557 630884195 /nfs/dbraw/zinc/88/41/95/630884195.db2.gz CTRNPZTUGWIZLJ-NSHDSACASA-N 1 0 196.294 1.115 20 30 ADEDRO CCOC1CCC([NH2+]CCC#N)CC1 701143510 630884305 /nfs/dbraw/zinc/88/43/05/630884305.db2.gz IZUAXIRAVZEZFW-UHFFFAOYSA-N 1 0 196.294 1.837 20 30 ADEDRO C#CCCC[NH2+]Cc1nccs1 230705735 630884452 /nfs/dbraw/zinc/88/44/52/630884452.db2.gz WYRZGJUTLHOUNO-UHFFFAOYSA-N 1 0 180.276 1.646 20 30 ADEDRO C#CCCC[NH2+]Cc1nccn1CC 230705619 630884525 /nfs/dbraw/zinc/88/45/25/630884525.db2.gz OTLJPSSBQMUDDI-UHFFFAOYSA-N 1 0 191.278 1.406 20 30 ADEDRO C=CC[N@H+]1CC[C@@H](N(CC)C(C)=O)C1 1033713556 630884561 /nfs/dbraw/zinc/88/45/61/630884561.db2.gz CTRNPZTUGWIZLJ-LLVKDONJSA-N 1 0 196.294 1.115 20 30 ADEDRO C#CCCC[NH2+]Cc1cnn(CC)c1 230705948 630884709 /nfs/dbraw/zinc/88/47/09/630884709.db2.gz NGHBOYWHNWMCRE-UHFFFAOYSA-N 1 0 191.278 1.406 20 30 ADEDRO CCO[C@H]1CC[N@@H+]([C@H](C)CCC#N)C1 701708454 630884972 /nfs/dbraw/zinc/88/49/72/630884972.db2.gz LTZMUHPTBZINHF-MNOVXSKESA-N 1 0 196.294 1.789 20 30 ADEDRO C#CCCC[NH2+]Cc1ccc(CO)o1 230705672 630885142 /nfs/dbraw/zinc/88/51/42/630885142.db2.gz IMDRWRCZRZIXDL-UHFFFAOYSA-N 1 0 193.246 1.275 20 30 ADEDRO C#CCCC[NH2+]Cc1cccn1C 230705729 630885340 /nfs/dbraw/zinc/88/53/40/630885340.db2.gz MPIIWPIENNACTM-UHFFFAOYSA-N 1 0 176.263 1.528 20 30 ADEDRO C#CCCC[NH2+]Cc1c(C)n[nH]c1C 230705418 630885385 /nfs/dbraw/zinc/88/53/85/630885385.db2.gz ZQEQGSFISKBDGJ-UHFFFAOYSA-N 1 0 191.278 1.530 20 30 ADEDRO C#CCC[N@H+]1CC[C@H](OCC)C1 701675760 630885547 /nfs/dbraw/zinc/88/55/47/630885547.db2.gz ZFOHEOSYTPBNJT-JTQLQIEISA-N 1 0 167.252 1.121 20 30 ADEDRO C#CCN1CC[C@@H]([NH+](CC)CC)C1 62967700 630885818 /nfs/dbraw/zinc/88/58/18/630885818.db2.gz JAFVDEUAFKDJCJ-LLVKDONJSA-N 1 0 180.295 1.036 20 30 ADEDRO 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YSOGMPDEQWDKEY-MMWGEVLESA-N 1 0 181.279 1.718 20 30 ADEDRO C=C[C@@H]1OCC[C@H]1[NH2+][C@@H]1CC[C@@H]1C 824862355 630942690 /nfs/dbraw/zinc/94/26/90/630942690.db2.gz YSOGMPDEQWDKEY-ZDCRXTMVSA-N 1 0 181.279 1.718 20 30 ADEDRO C#CCC[N@@H+](CCOC)C[C@@H]1C[C@@H]1C 827827443 630943649 /nfs/dbraw/zinc/94/36/49/630943649.db2.gz VBGFPFRNSZBYKD-RYUDHWBXSA-N 1 0 195.306 1.614 20 30 ADEDRO C#CCC[N@@H+](CCOC)C[C@H]1C[C@H]1C 827827445 630943914 /nfs/dbraw/zinc/94/39/14/630943914.db2.gz VBGFPFRNSZBYKD-VXGBXAGGSA-N 1 0 195.306 1.614 20 30 ADEDRO C#CCC[N@@H+](CCOC)C[C@H]1C[C@@H]1C 827827442 630943983 /nfs/dbraw/zinc/94/39/83/630943983.db2.gz VBGFPFRNSZBYKD-NWDGAFQWSA-N 1 0 195.306 1.614 20 30 ADEDRO C#CCC[N@@H+](CCOC)C[C@@H]1C[C@H]1C 827827441 630944089 /nfs/dbraw/zinc/94/40/89/630944089.db2.gz VBGFPFRNSZBYKD-NEPJUHHUSA-N 1 0 195.306 1.614 20 30 ADEDRO CC#CC[N@H+](C)CC1CC(F)(F)C1 830048518 630947329 /nfs/dbraw/zinc/94/73/29/630947329.db2.gz PFWUWPNQCBSAQF-UHFFFAOYSA-N 1 0 187.233 1.987 20 30 ADEDRO 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