smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@@H+]1CC[C@@H](CO)[C@@H]1C 259453813 534849086 /nfs/dbraw/zinc/84/90/86/534849086.db2.gz PKAWYIDFKFUMGL-IUCAKERBSA-N 1 1 155.241 0.875 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)O[C@H](CO)C1 299957252 534854940 /nfs/dbraw/zinc/85/49/40/534854940.db2.gz FDGQLFOMXCAUGP-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C)O[C@H](CO)C1 299957252 534854941 /nfs/dbraw/zinc/85/49/41/534854941.db2.gz FDGQLFOMXCAUGP-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO CN(CCC#N)C(=O)[C@@H]1CC[N@@H+](C)C1 259287859 536297113 /nfs/dbraw/zinc/29/71/13/536297113.db2.gz CRSUUFKFVUEURY-SECBINFHSA-N 1 1 195.266 0.310 10 30 ACEEMO C=CCN(C)CC(F)(F)C[NH3+] 17667995 537777033 /nfs/dbraw/zinc/77/70/33/537777033.db2.gz KANONCIMXHIIDG-UHFFFAOYSA-N 1 1 164.199 0.698 10 30 ACEEMO C=CC[NH+](CC=C)[C@@H](C)C(N)=O 32023514 537786392 /nfs/dbraw/zinc/78/63/92/537786392.db2.gz AVEFLDGAWVIRDV-QMMMGPOBSA-N 1 1 168.240 0.534 10 30 ACEEMO C#CCC1([NH3+])CCN(C)CC1 675073264 537789092 /nfs/dbraw/zinc/78/90/92/537789092.db2.gz IEUQEESJQOGSCF-UHFFFAOYSA-N 1 1 152.241 0.433 10 30 ACEEMO C=CC[NH+](CC=C)[C@H](C)C(N)=O 32023510 537789197 /nfs/dbraw/zinc/78/91/97/537789197.db2.gz AVEFLDGAWVIRDV-MRVPVSSYSA-N 1 1 168.240 0.534 10 30 ACEEMO C#CCC1([NH3+])CCN(C2CC2)CC1 675072665 537791149 /nfs/dbraw/zinc/79/11/49/537791149.db2.gz BYBBNWAISZFXGX-UHFFFAOYSA-N 1 1 178.279 0.965 10 30 ACEEMO CC#CCC1=C[C@@H]([NH3+])CNC1 675077439 537797493 /nfs/dbraw/zinc/79/74/93/537797493.db2.gz FBIXULBWSIXXFP-SECBINFHSA-N 1 1 150.225 0.257 10 30 ACEEMO CC#CCC1=C[C@H]([NH3+])CNC1 675077449 537800659 /nfs/dbraw/zinc/80/06/59/537800659.db2.gz FBIXULBWSIXXFP-VIFPVBQESA-N 1 1 150.225 0.257 10 30 ACEEMO C#CC1([NH3+])CCN(CC)CC1 685946725 537818348 /nfs/dbraw/zinc/81/83/48/537818348.db2.gz BMZVEBFJABBUGI-UHFFFAOYSA-N 1 1 152.241 0.433 10 30 ACEEMO C#CC1(N)CC[NH+](C)CC1 685947387 537818865 /nfs/dbraw/zinc/81/88/65/537818865.db2.gz KELIAAYNWBATFJ-UHFFFAOYSA-N 1 1 138.214 0.043 10 30 ACEEMO C#CC1([NH3+])CCN(C2CC2)CC1 685947620 537822204 /nfs/dbraw/zinc/82/22/04/537822204.db2.gz MVKWOWGYIROZPM-UHFFFAOYSA-N 1 1 164.252 0.575 10 30 ACEEMO CCOC(=O)C#CC(C[NH3+])C(C)C 685952829 537835170 /nfs/dbraw/zinc/83/51/70/537835170.db2.gz DIYWAZSOHAARCQ-VIFPVBQESA-N 1 1 183.251 0.784 10 30 ACEEMO CCOC(=O)C#CC(C[NH3+])C(C)C 685952816 537835941 /nfs/dbraw/zinc/83/59/41/537835941.db2.gz DIYWAZSOHAARCQ-SECBINFHSA-N 1 1 183.251 0.784 10 30 ACEEMO C[NH+](C)CC#CC(=O)OC(C)(C)C 685953009 537837870 /nfs/dbraw/zinc/83/78/70/537837870.db2.gz IPBFXMVDANHTEF-UHFFFAOYSA-N 1 1 183.251 0.893 10 30 ACEEMO CCOC(=O)C#C[C@H]1CC[NH2+]C[C@H]1C 685953729 537840489 /nfs/dbraw/zinc/84/04/89/537840489.db2.gz PEVQATVOANQKAI-ZJUUUORDSA-N 1 1 195.262 0.799 10 30 ACEEMO CCOC(=O)C#C[C@@H]1CC[NH2+]C[C@H]1C 685953724 537841710 /nfs/dbraw/zinc/84/17/10/537841710.db2.gz PEVQATVOANQKAI-NXEZZACHSA-N 1 1 195.262 0.799 10 30 ACEEMO CCOC(=O)C#C[C@H]1CC[NH2+]C[C@@H]1C 685953726 537841816 /nfs/dbraw/zinc/84/18/16/537841816.db2.gz PEVQATVOANQKAI-UWVGGRQHSA-N 1 1 195.262 0.799 10 30 ACEEMO CCOC(=O)C#C[C@@H]1CC[NH2+]C[C@@H]1C 685953728 537842091 /nfs/dbraw/zinc/84/20/91/537842091.db2.gz PEVQATVOANQKAI-VHSXEESVSA-N 1 1 195.262 0.799 10 30 ACEEMO COC(=O)C#C[C@H]1CC[NH2+]C[C@@H]1C 685954261 537843130 /nfs/dbraw/zinc/84/31/30/537843130.db2.gz LFPGVTLQJHVURE-IUCAKERBSA-N 1 1 181.235 0.408 10 30 ACEEMO CCOC(=O)C#CC(C)C1C[NH2+]C1 685954439 537843214 /nfs/dbraw/zinc/84/32/14/537843214.db2.gz XKYSQYYLJCEYAD-MRVPVSSYSA-N 1 1 181.235 0.408 10 30 ACEEMO COC(=O)C#C[C@@H]1CC[NH2+]C[C@@H]1C 685954260 537843345 /nfs/dbraw/zinc/84/33/45/537843345.db2.gz LFPGVTLQJHVURE-DTWKUNHWSA-N 1 1 181.235 0.408 10 30 ACEEMO COC(=O)C#C[C@@H]1CC[NH2+]C[C@H]1C 685954262 537843897 /nfs/dbraw/zinc/84/38/97/537843897.db2.gz LFPGVTLQJHVURE-RKDXNWHRSA-N 1 1 181.235 0.408 10 30 ACEEMO COC(=O)C#C[C@H]1CC[NH2+]C[C@H]1C 685954259 537844128 /nfs/dbraw/zinc/84/41/28/537844128.db2.gz LFPGVTLQJHVURE-BDAKNGLRSA-N 1 1 181.235 0.408 10 30 ACEEMO CCOC(=O)C#CC(C)C1C[NH2+]C1 685954440 537844953 /nfs/dbraw/zinc/84/49/53/537844953.db2.gz XKYSQYYLJCEYAD-QMMMGPOBSA-N 1 1 181.235 0.408 10 30 ACEEMO CCOC(=O)C#CC1[C@@H]2CC[NH2+]C[C@H]12 685954132 537845753 /nfs/dbraw/zinc/84/57/53/537845753.db2.gz SOBJTWREIXGLSD-KXUCPTDWSA-N 1 1 193.246 0.408 10 30 ACEEMO CCOC(=O)C#CC1[C@H]2CC[NH2+]C[C@@H]12 685954130 537845840 /nfs/dbraw/zinc/84/58/40/537845840.db2.gz SOBJTWREIXGLSD-BBBLOLIVSA-N 1 1 193.246 0.408 10 30 ACEEMO COC(=O)C#CC(C)C1C[NH2+]C1 685954823 537847110 /nfs/dbraw/zinc/84/71/10/537847110.db2.gz XJKIGUXVOAQYMT-ZETCQYMHSA-N 1 1 167.208 0.018 10 30 ACEEMO COC(=O)C#CC(C)C1C[NH2+]C1 685954822 537847733 /nfs/dbraw/zinc/84/77/33/537847733.db2.gz XJKIGUXVOAQYMT-SSDOTTSWSA-N 1 1 167.208 0.018 10 30 ACEEMO COC(=O)C#CC1[C@H]2CC[NH2+]C[C@@H]12 685954797 537847775 /nfs/dbraw/zinc/84/77/75/537847775.db2.gz WROLTUCFUNBNFS-HLTSFMKQSA-N 1 1 179.219 0.018 10 30 ACEEMO COC(=O)C#CC(C[NH3+])C(C)C 685954618 537848019 /nfs/dbraw/zinc/84/80/19/537848019.db2.gz QKZNHPJKFHJADZ-MRVPVSSYSA-N 1 1 169.224 0.394 10 30 ACEEMO COC(=O)C#CC(C[NH3+])C(C)C 685954621 537849958 /nfs/dbraw/zinc/84/99/58/537849958.db2.gz QKZNHPJKFHJADZ-QMMMGPOBSA-N 1 1 169.224 0.394 10 30 ACEEMO COC(=O)C#CC1[C@@H]2CC[NH2+]C[C@H]12 685954799 537850136 /nfs/dbraw/zinc/85/01/36/537850136.db2.gz WROLTUCFUNBNFS-HRDYMLBCSA-N 1 1 179.219 0.018 10 30 ACEEMO C#CCCN(C)CC(F)(F)C[NH2+]C 685956075 537850790 /nfs/dbraw/zinc/85/07/90/537850790.db2.gz WNNGEOAHVMDZAJ-UHFFFAOYSA-N 1 1 190.237 0.796 10 30 ACEEMO C=C1CN(CC(F)(F)C[NH2+]C)C1 685955350 537851572 /nfs/dbraw/zinc/85/15/72/537851572.db2.gz CUYDUBIWVVJZPL-UHFFFAOYSA-N 1 1 176.210 0.713 10 30 ACEEMO C#C[C@@H]1CC[N@@H+]1CC 685955512 537852849 /nfs/dbraw/zinc/85/28/49/537852849.db2.gz GQKKSLMATUPQBP-SSDOTTSWSA-N 1 1 109.172 0.714 10 30 ACEEMO C#C[C@H]1CC[N@@H+]1CC 685955513 537853333 /nfs/dbraw/zinc/85/33/33/537853333.db2.gz GQKKSLMATUPQBP-ZETCQYMHSA-N 1 1 109.172 0.714 10 30 ACEEMO C#CCN(C)CC(F)(F)C[NH2+]CC 685956577 537854142 /nfs/dbraw/zinc/85/41/42/537854142.db2.gz GHVNTYFYFGEEOJ-UHFFFAOYSA-N 1 1 190.237 0.796 10 30 ACEEMO C#CCN(CC)CC(F)(F)C[NH2+]C 685957252 537855074 /nfs/dbraw/zinc/85/50/74/537855074.db2.gz OPHUGVNKOLUQSL-UHFFFAOYSA-N 1 1 190.237 0.796 10 30 ACEEMO C#CCN(C)CC(F)(F)C[NH2+]C 685957277 537856118 /nfs/dbraw/zinc/85/61/18/537856118.db2.gz PMZNASKJRPTIIO-UHFFFAOYSA-N 1 1 176.210 0.406 10 30 ACEEMO C#CCN(CC(F)(F)C[NH3+])C(C)C 685957721 537856340 /nfs/dbraw/zinc/85/63/40/537856340.db2.gz YVSWYSNMKZVWES-UHFFFAOYSA-N 1 1 190.237 0.924 10 30 ACEEMO C#CCN(CC#C)CC(F)(F)C[NH3+] 685957631 537856407 /nfs/dbraw/zinc/85/64/07/537856407.db2.gz WCKJALKGVACQNP-UHFFFAOYSA-N 1 1 186.205 0.149 10 30 ACEEMO C=CCN(C)CC(F)(F)C[NH2+]C 685957075 537856752 /nfs/dbraw/zinc/85/67/52/537856752.db2.gz LSDZDADMJYHCSC-UHFFFAOYSA-N 1 1 178.226 0.959 10 30 ACEEMO C#CCCN(CC)CC(F)(F)C[NH3+] 685957141 537857240 /nfs/dbraw/zinc/85/72/40/537857240.db2.gz RLNCSQIYUWACEV-UHFFFAOYSA-N 1 1 190.237 0.926 10 30 ACEEMO C#CCCN(C)CC(F)(F)C[NH3+] 685956528 537857487 /nfs/dbraw/zinc/85/74/87/537857487.db2.gz FFQVGMXWEBCVKK-UHFFFAOYSA-N 1 1 176.210 0.536 10 30 ACEEMO C#CC(=O)C[NH2+]Cc1ccccc1 685960690 537863919 /nfs/dbraw/zinc/86/39/19/537863919.db2.gz ZHQKICIAFJCBCP-UHFFFAOYSA-N 1 1 173.215 0.979 10 30 ACEEMO C#CC(=O)c1cnc(C[NH3+])s1 685962496 537870274 /nfs/dbraw/zinc/87/02/74/537870274.db2.gz KKRYDPVTZIJUDH-UHFFFAOYSA-N 1 1 166.205 0.418 10 30 ACEEMO C=CC(=O)c1cnc(C[NH3+])s1 685962505 537871520 /nfs/dbraw/zinc/87/15/20/537871520.db2.gz KQLXDICZSYHKSI-UHFFFAOYSA-N 1 1 168.221 0.971 10 30 ACEEMO C=CCC(=O)[C@H]1COCC[NH2+]1 124166569 537976456 /nfs/dbraw/zinc/97/64/56/537976456.db2.gz VFLVLNSLVOTBBV-SSDOTTSWSA-N 1 1 155.197 0.120 10 30 ACEEMO C=CCC(=O)[C@@H]1COCC[NH2+]1 124166371 537976821 /nfs/dbraw/zinc/97/68/21/537976821.db2.gz VFLVLNSLVOTBBV-ZETCQYMHSA-N 1 1 155.197 0.120 10 30 ACEEMO C#C[C@@H]1CCC[N@@H+]1C 140686597 537992832 /nfs/dbraw/zinc/99/28/32/537992832.db2.gz HRYWNBGSIQAWKD-SSDOTTSWSA-N 1 1 109.172 0.714 10 30 ACEEMO C#C[C@H]1CCC[N@@H+]1C 140686427 537996215 /nfs/dbraw/zinc/99/62/15/537996215.db2.gz HRYWNBGSIQAWKD-ZETCQYMHSA-N 1 1 109.172 0.714 10 30 ACEEMO C=CCC[N@H+](C)[C@@H](C)CO 159135770 538028846 /nfs/dbraw/zinc/02/88/46/538028846.db2.gz YMCIHXSXGUOGSZ-QMMMGPOBSA-N 1 1 143.230 0.875 10 30 ACEEMO C=C(C)[C@H](CO)[NH+]1CCOCC1 238138655 538249960 /nfs/dbraw/zinc/24/99/60/538249960.db2.gz VYEPJCCHQWJGOZ-VIFPVBQESA-N 1 1 171.240 0.256 10 30 ACEEMO C=C(C)[C@@H](CO)[NH+]1CCOCC1 238112697 538250585 /nfs/dbraw/zinc/25/05/85/538250585.db2.gz VYEPJCCHQWJGOZ-SECBINFHSA-N 1 1 171.240 0.256 10 30 ACEEMO COC(=O)C#C[C@@H]1CCC[N@@H+]1C 257998640 538287604 /nfs/dbraw/zinc/28/76/04/538287604.db2.gz AFAXHJNDXGSCQO-QMMMGPOBSA-N 1 1 167.208 0.257 10 30 ACEEMO COC(=O)C#C[C@@H]1CCC[N@H+]1C 257998640 538287608 /nfs/dbraw/zinc/28/76/08/538287608.db2.gz AFAXHJNDXGSCQO-QMMMGPOBSA-N 1 1 167.208 0.257 10 30 ACEEMO COC(=O)C#C[C@@H]1CCCC[N@@H+]1C 258329514 538288008 /nfs/dbraw/zinc/28/80/08/538288008.db2.gz WXZMEOKWWOPBLU-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO COC(=O)C#C[C@@H]1CCCC[N@H+]1C 258329514 538288012 /nfs/dbraw/zinc/28/80/12/538288012.db2.gz WXZMEOKWWOPBLU-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO COC(=O)C#C[C@H]1CCCC[N@@H+]1C 258329510 538288486 /nfs/dbraw/zinc/28/84/86/538288486.db2.gz WXZMEOKWWOPBLU-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO COC(=O)C#C[C@H]1CCCC[N@H+]1C 258329510 538288490 /nfs/dbraw/zinc/28/84/90/538288490.db2.gz WXZMEOKWWOPBLU-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO COC(=O)C#C[C@H]1CCC[N@@H+]1C 257998638 538288770 /nfs/dbraw/zinc/28/87/70/538288770.db2.gz AFAXHJNDXGSCQO-MRVPVSSYSA-N 1 1 167.208 0.257 10 30 ACEEMO COC(=O)C#C[C@H]1CCC[N@H+]1C 257998638 538288775 /nfs/dbraw/zinc/28/87/75/538288775.db2.gz AFAXHJNDXGSCQO-MRVPVSSYSA-N 1 1 167.208 0.257 10 30 ACEEMO C#CCN(CC)CC(F)(F)C[NH3+] 308073045 538320446 /nfs/dbraw/zinc/32/04/46/538320446.db2.gz CGLDCAIULPJYKK-UHFFFAOYSA-N 1 1 176.210 0.536 10 30 ACEEMO C#CCN(CC=C)CC(F)(F)C[NH3+] 308320208 538322394 /nfs/dbraw/zinc/32/23/94/538322394.db2.gz APUXXDWZRFOGSM-UHFFFAOYSA-N 1 1 188.221 0.702 10 30 ACEEMO C=CCC[N@H+]1C[C@H](F)C[C@H]1C(N)=O 378670046 538332577 /nfs/dbraw/zinc/33/25/77/538332577.db2.gz JHYJZEKGUJEGAI-SFYZADRCSA-N 1 1 186.230 0.460 10 30 ACEEMO C=CCC[N@@H+]1C[C@H](F)C[C@H]1C(N)=O 378670046 538332579 /nfs/dbraw/zinc/33/25/79/538332579.db2.gz JHYJZEKGUJEGAI-SFYZADRCSA-N 1 1 186.230 0.460 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H](C)[C@H](C(N)=O)C1 378753822 538334549 /nfs/dbraw/zinc/33/45/49/538334549.db2.gz WRVQCVRAJXBKFU-RKDXNWHRSA-N 1 1 182.267 0.616 10 30 ACEEMO C=CCC[N@H+]1C[C@@H](OC)C[C@H]1CO 378784096 538335521 /nfs/dbraw/zinc/33/55/21/538335521.db2.gz KPNNMDITADJODF-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CCC[N@H+]1C[C@H](OC)C[C@H]1CO 378784105 538335591 /nfs/dbraw/zinc/33/55/91/538335591.db2.gz KPNNMDITADJODF-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+](C)CCC(=O)N(C)C 379330536 538350073 /nfs/dbraw/zinc/35/00/73/538350073.db2.gz BRFWEJMRBSZOPW-UHFFFAOYSA-N 1 1 170.256 0.583 10 30 ACEEMO C=C(C)CC[N@H+](CC)CC(N)=O 379332710 538350632 /nfs/dbraw/zinc/35/06/32/538350632.db2.gz HZDFPLJTDOZXDV-UHFFFAOYSA-N 1 1 170.256 0.760 10 30 ACEEMO C=CC[N@H+](C)CCOCCOC 379332448 538351857 /nfs/dbraw/zinc/35/18/57/538351857.db2.gz HQRWPFHMVPUYCK-UHFFFAOYSA-N 1 1 173.256 0.767 10 30 ACEEMO C=C(C)C[N@H+](C)[C@H](CC)C(N)=O 379338189 538354194 /nfs/dbraw/zinc/35/41/94/538354194.db2.gz FKQCUXXVFHSGMJ-MRVPVSSYSA-N 1 1 170.256 0.758 10 30 ACEEMO C=C(C)C[N@H+](C)[C@@H](CC)C(N)=O 379338190 538354469 /nfs/dbraw/zinc/35/44/69/538354469.db2.gz FKQCUXXVFHSGMJ-QMMMGPOBSA-N 1 1 170.256 0.758 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H](NC(N)=O)C1 379355101 538359643 /nfs/dbraw/zinc/35/96/43/538359643.db2.gz KMHWNJOHQBTTHD-MRVPVSSYSA-N 1 1 183.255 0.305 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H](NC(N)=O)C1 379355102 538360569 /nfs/dbraw/zinc/36/05/69/538360569.db2.gz KMHWNJOHQBTTHD-QMMMGPOBSA-N 1 1 183.255 0.305 10 30 ACEEMO C=CC[C@H](CO)[NH2+]Cc1cocn1 379365571 538367262 /nfs/dbraw/zinc/36/72/62/538367262.db2.gz PJAMYGXDLCYEQI-MRVPVSSYSA-N 1 1 182.223 0.701 10 30 ACEEMO C=CC[C@@H](CO)[NH2+]Cc1cocn1 379365572 538367928 /nfs/dbraw/zinc/36/79/28/538367928.db2.gz PJAMYGXDLCYEQI-QMMMGPOBSA-N 1 1 182.223 0.701 10 30 ACEEMO CC#CCC[N@@H+](C)CC(=O)N(C)C 379378937 538374523 /nfs/dbraw/zinc/37/45/23/538374523.db2.gz ATFSLDYHGGFJBO-UHFFFAOYSA-N 1 1 182.267 0.420 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+](C)CC(C)(C)O 379383656 538376606 /nfs/dbraw/zinc/37/66/06/538376606.db2.gz GLKDOGAYHXXPFQ-VIFPVBQESA-N 1 1 187.283 0.626 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+](C)CC(C)(C)O 379383655 538377168 /nfs/dbraw/zinc/37/71/68/538377168.db2.gz GLKDOGAYHXXPFQ-SECBINFHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CCNC(=O)C[N@H+]1[C@@H](C)C[C@H]1C 379399220 538389719 /nfs/dbraw/zinc/38/97/19/538389719.db2.gz GOJUUYZLSKFDJA-DTORHVGOSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1CC[C@H](OC)C1 379410262 538403065 /nfs/dbraw/zinc/40/30/65/538403065.db2.gz FQFVNSMYRFPGJJ-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CCC[N@H+]1C[C@H](OC)[C@H](OC)C1 379410296 538403127 /nfs/dbraw/zinc/40/31/27/538403127.db2.gz FTLBPJXAAQGYAZ-AOOOYVTPSA-N 1 1 185.267 0.908 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@H](OC)C1 379410261 538405166 /nfs/dbraw/zinc/40/51/66/538405166.db2.gz FQFVNSMYRFPGJJ-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CCOCC[NH2+]Cc1cocn1 379417654 538409042 /nfs/dbraw/zinc/40/90/42/538409042.db2.gz UYUHXVOQUBIKQJ-UHFFFAOYSA-N 1 1 182.223 0.967 10 30 ACEEMO C=CC[N@H+](CC(N)=O)C1CC1 381895697 538427864 /nfs/dbraw/zinc/42/78/64/538427864.db2.gz AAPJQACWTFUUEG-UHFFFAOYSA-N 1 1 154.213 0.122 10 30 ACEEMO C=CC[N@@H+](CC(N)=O)C1CC1 381895697 538427861 /nfs/dbraw/zinc/42/78/61/538427861.db2.gz AAPJQACWTFUUEG-UHFFFAOYSA-N 1 1 154.213 0.122 10 30 ACEEMO C=C(C)C[N@@H+](C)CCC(N)=O 388141772 538429886 /nfs/dbraw/zinc/42/98/86/538429886.db2.gz CZLJIXZPTSSYOZ-UHFFFAOYSA-N 1 1 156.229 0.370 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H](F)C[C@H]1CO 388405022 538431530 /nfs/dbraw/zinc/43/15/30/538431530.db2.gz RRKHDNMNKRZWPN-IUCAKERBSA-N 1 1 173.231 0.967 10 30 ACEEMO C=CCC[N@@H+]1C[C@H](F)C[C@H]1CO 388405020 538431649 /nfs/dbraw/zinc/43/16/49/538431649.db2.gz RRKHDNMNKRZWPN-BDAKNGLRSA-N 1 1 173.231 0.967 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H](F)C[C@@H]1CO 388405021 538431817 /nfs/dbraw/zinc/43/18/17/538431817.db2.gz RRKHDNMNKRZWPN-DTWKUNHWSA-N 1 1 173.231 0.967 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+](CC)CCOC 388581901 538433398 /nfs/dbraw/zinc/43/33/98/538433398.db2.gz BQKOILDZJPTBST-SNVBAGLBSA-N 1 1 187.283 0.892 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+](CC)CCOC 388581899 538433543 /nfs/dbraw/zinc/43/35/43/538433543.db2.gz BQKOILDZJPTBST-JTQLQIEISA-N 1 1 187.283 0.892 10 30 ACEEMO C=C(C)C[N@@H+](C)CCn1cncn1 388625969 538434979 /nfs/dbraw/zinc/43/49/79/538434979.db2.gz GZFCCLOCMVSPMY-UHFFFAOYSA-N 1 1 180.255 0.786 10 30 ACEEMO C=C(C)CC[N@H+]1C[C@@H](O)C[C@@H]1CO 388641388 538435543 /nfs/dbraw/zinc/43/55/43/538435543.db2.gz OQAFZDOSHLPLFJ-ZJUUUORDSA-N 1 1 185.267 0.380 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+](C)CCCOC 388636632 538435607 /nfs/dbraw/zinc/43/56/07/538435607.db2.gz MYNZRLGAKJXBTC-JTQLQIEISA-N 1 1 187.283 0.892 10 30 ACEEMO C=C(C)CC[N@H+]1C[C@H](O)C[C@@H]1CO 388641383 538435788 /nfs/dbraw/zinc/43/57/88/538435788.db2.gz OQAFZDOSHLPLFJ-NXEZZACHSA-N 1 1 185.267 0.380 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+](C)CCCOC 388636633 538435816 /nfs/dbraw/zinc/43/58/16/538435816.db2.gz MYNZRLGAKJXBTC-SNVBAGLBSA-N 1 1 187.283 0.892 10 30 ACEEMO C=C(C)CC[N@@H+](CCO)CCCO 388720957 538436720 /nfs/dbraw/zinc/43/67/20/538436720.db2.gz SIZPXIXAVUIUFE-UHFFFAOYSA-N 1 1 187.283 0.629 10 30 ACEEMO C=C(C)C[N@H+](C)C[C@@](C)(O)C(C)=O 388769871 538437000 /nfs/dbraw/zinc/43/70/00/538437000.db2.gz GJXWTOINEDAFPB-SNVBAGLBSA-N 1 1 185.267 0.834 10 30 ACEEMO C=CCN1CC[N@@H+](CCO)[C@@H](C)C1 388770419 538437174 /nfs/dbraw/zinc/43/71/74/538437174.db2.gz GOZGYCAHNGFDQB-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@H+]1CCN(CCO)[C@@H](C)C1 388770419 538437176 /nfs/dbraw/zinc/43/71/76/538437176.db2.gz GOZGYCAHNGFDQB-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)C[N@H+](C)C[C@](C)(O)C(C)=O 388769869 538437198 /nfs/dbraw/zinc/43/71/98/538437198.db2.gz GJXWTOINEDAFPB-JTQLQIEISA-N 1 1 185.267 0.834 10 30 ACEEMO C=CCN1CC[N@@H+](CCO)[C@H](C)C1 388770421 538437376 /nfs/dbraw/zinc/43/73/76/538437376.db2.gz GOZGYCAHNGFDQB-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@H+]1CCN(CCO)[C@H](C)C1 388770421 538437378 /nfs/dbraw/zinc/43/73/78/538437378.db2.gz GOZGYCAHNGFDQB-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+](C)CC[C@H](C)O 388821781 538437623 /nfs/dbraw/zinc/43/76/23/538437623.db2.gz UEIMISGBFKSRBI-VHSXEESVSA-N 1 1 187.283 0.626 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+](C)CC[C@@H](C)O 388821768 538437789 /nfs/dbraw/zinc/43/77/89/538437789.db2.gz UEIMISGBFKSRBI-NXEZZACHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+](C)CC[C@H](C)O 388821775 538437837 /nfs/dbraw/zinc/43/78/37/538437837.db2.gz UEIMISGBFKSRBI-UWVGGRQHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+](C)CC[C@@H](C)O 388821786 538437991 /nfs/dbraw/zinc/43/79/91/538437991.db2.gz UEIMISGBFKSRBI-ZJUUUORDSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CC[C@@H](CO)[NH2+]Cc1n[nH]cc1C 389205783 538439115 /nfs/dbraw/zinc/43/91/15/538439115.db2.gz GNBHWSAARYGGTJ-VIFPVBQESA-N 1 1 195.266 0.745 10 30 ACEEMO C=CC[C@H](CO)[NH2+]Cc1n[nH]cc1C 389205769 538439152 /nfs/dbraw/zinc/43/91/52/538439152.db2.gz GNBHWSAARYGGTJ-SECBINFHSA-N 1 1 195.266 0.745 10 30 ACEEMO COCC#Cc1cc(N)cc[nH+]1 585145125 538441879 /nfs/dbraw/zinc/44/18/79/538441879.db2.gz DKGRPXSPSOBGGK-UHFFFAOYSA-N 1 1 162.192 0.662 10 30 ACEEMO Cn1cc(CC#N)c(C[NH+](C)C)n1 675055882 538448538 /nfs/dbraw/zinc/44/85/38/538448538.db2.gz AZUCKDSDFYKLSP-UHFFFAOYSA-N 1 1 178.239 0.548 10 30 ACEEMO CC[N@H+](C)Cc1nn(C)cc1CC#N 675056214 538449124 /nfs/dbraw/zinc/44/91/24/538449124.db2.gz LVAVYUFVMLIYBL-UHFFFAOYSA-N 1 1 192.266 0.938 10 30 ACEEMO CC[N@@H+](C)Cc1nn(C)cc1CC#N 675056214 538449125 /nfs/dbraw/zinc/44/91/25/538449125.db2.gz LVAVYUFVMLIYBL-UHFFFAOYSA-N 1 1 192.266 0.938 10 30 ACEEMO C=CC[N@@H+](C)CCCCO 144293784 541307353 /nfs/dbraw/zinc/30/73/53/541307353.db2.gz KAQLPXRDULSQOU-UHFFFAOYSA-N 1 1 143.230 0.877 10 30 ACEEMO CC#CCC[N@@H+](CC)CCO 158038207 541309367 /nfs/dbraw/zinc/30/93/67/541309367.db2.gz ACJMOEXQJVAIGZ-UHFFFAOYSA-N 1 1 155.241 0.714 10 30 ACEEMO CC#CCC[N@H+]1CCC[C@H]1CO 158039204 541309429 /nfs/dbraw/zinc/30/94/29/541309429.db2.gz DAURUHVHHVGWNQ-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C=CCC[N@H+](CC)CC(N)=O 379285026 541337675 /nfs/dbraw/zinc/33/76/75/541337675.db2.gz GMQYLEHCWGZTGO-UHFFFAOYSA-N 1 1 156.229 0.370 10 30 ACEEMO C#CC[N@@H+](C)Cc1ccc(CO)o1 39395687 756963158 /nfs/dbraw/zinc/96/31/58/756963158.db2.gz BNUROMOPVRQFAO-UHFFFAOYSA-N 1 1 179.219 0.837 10 30 ACEEMO C#CC[N@H+](C)Cc1ccc(CO)o1 39395687 756963167 /nfs/dbraw/zinc/96/31/67/756963167.db2.gz BNUROMOPVRQFAO-UHFFFAOYSA-N 1 1 179.219 0.837 10 30 ACEEMO C#CCNc1cc[nH+]c(N(C)C)n1 82924305 756976625 /nfs/dbraw/zinc/97/66/25/756976625.db2.gz CFKFTDZRTAAZLR-UHFFFAOYSA-N 1 1 176.223 0.588 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](C(=O)OC)C1 88300477 756981274 /nfs/dbraw/zinc/98/12/74/756981274.db2.gz IKXQBEJCIVJQSY-QMMMGPOBSA-N 1 1 167.208 0.115 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](C(=O)OC)C1 88300474 756982104 /nfs/dbraw/zinc/98/21/04/756982104.db2.gz IKXQBEJCIVJQSY-MRVPVSSYSA-N 1 1 167.208 0.115 10 30 ACEEMO CC(=O)N1CC[C@H]([NH2+]CCC#N)C1 260134153 757048482 /nfs/dbraw/zinc/04/84/82/757048482.db2.gz OOHMNHJOHSMSQM-VIFPVBQESA-N 1 1 181.239 0.110 10 30 ACEEMO CC(=O)N1CC[C@@H]([NH2+]CCC#N)C1 260134147 757049080 /nfs/dbraw/zinc/04/90/80/757049080.db2.gz OOHMNHJOHSMSQM-SECBINFHSA-N 1 1 181.239 0.110 10 30 ACEEMO C#CC[N@H+]1CC[C@H](O)C(C)(C)C1 306337154 757061862 /nfs/dbraw/zinc/06/18/62/757061862.db2.gz GZXBCSGYNIDWAJ-VIFPVBQESA-N 1 1 167.252 0.712 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@H]2COC[C@@H](C1)O2 306480437 757066492 /nfs/dbraw/zinc/06/64/92/757066492.db2.gz CHOSHOKUBMKIFB-AOOOYVTPSA-N 1 1 183.251 0.662 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CC(=O)N1CCCC1 769952383 674008563 /nfs/dbraw/zinc/00/85/63/674008563.db2.gz BEUQBZYYIMXPTN-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CC(=O)N1CCCC1 769952383 674008564 /nfs/dbraw/zinc/00/85/64/674008564.db2.gz BEUQBZYYIMXPTN-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CC[C@H]1CCOC1=O 769952280 674008605 /nfs/dbraw/zinc/00/86/05/674008605.db2.gz AUSVKQHCRJGZDS-ZJUUUORDSA-N 1 1 195.262 0.893 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CC[C@H]1CCOC1=O 769952272 674008654 /nfs/dbraw/zinc/00/86/54/674008654.db2.gz AUSVKQHCRJGZDS-UWVGGRQHSA-N 1 1 195.262 0.893 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CC[C@@H]1CCOC1=O 769952208 674008656 /nfs/dbraw/zinc/00/86/56/674008656.db2.gz AUSVKQHCRJGZDS-NXEZZACHSA-N 1 1 195.262 0.893 10 30 ACEEMO C#CC[C@@H](COC)[NH2+]Cc1cc[nH]n1 716830704 674026392 /nfs/dbraw/zinc/02/63/92/674026392.db2.gz XUIKGPQNHVYJFW-JTQLQIEISA-N 1 1 193.250 0.538 10 30 ACEEMO C[C@@H]([NH2+]Cc1cccs1)/C(N)=N/O 70605066 571681920 /nfs/dbraw/zinc/68/19/20/571681920.db2.gz INWODMNIGVPHDZ-ZCFIWIBFSA-N 1 1 199.279 0.973 10 30 ACEEMO C#CC(C)(C)[NH2+][C@H](CC)/C(N)=N/O 70607032 571686489 /nfs/dbraw/zinc/68/64/89/571686489.db2.gz VZISXGWDVPOJQD-SSDOTTSWSA-N 1 1 183.255 0.513 10 30 ACEEMO C=CCNC(=O)N[C@H]1CC[N@H+](C)C1 306983413 757083171 /nfs/dbraw/zinc/08/31/71/757083171.db2.gz KNGVUUDZKVMTFG-QMMMGPOBSA-N 1 1 183.255 0.176 10 30 ACEEMO C#CCCC[N@@H+]1C[C@H](C)[C@H](O)C1 306976765 757083998 /nfs/dbraw/zinc/08/39/98/757083998.db2.gz DLWZPCRFDYCBMU-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CCCC[N@H+]1C[C@@H](O)[C@H](C)C1 306976762 757084205 /nfs/dbraw/zinc/08/42/05/757084205.db2.gz DLWZPCRFDYCBMU-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@H+](CCCCO)C1CC1 308076939 757100709 /nfs/dbraw/zinc/10/07/09/757100709.db2.gz GEUYWGMJLZRDQX-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C[C@H](CCC#N)[N@@H+](C)[C@H](C)C(N)=O 711139296 571903584 /nfs/dbraw/zinc/90/35/84/571903584.db2.gz ADTAEMUCNSRJEX-HTQZYQBOSA-N 1 1 183.255 0.484 10 30 ACEEMO C=CCO[C@@H]1CC[N@H+](C[C@H](C)O)C1 308172251 757103103 /nfs/dbraw/zinc/10/31/03/757103103.db2.gz AIGBIPBLGWVBIZ-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CCO[C@@H]1CC[N@H+](C[C@@H](C)O)C1 308172248 757104002 /nfs/dbraw/zinc/10/40/02/757104002.db2.gz AIGBIPBLGWVBIZ-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO CC#CC[NH2+]Cc1cnoc1 686226423 571905288 /nfs/dbraw/zinc/90/52/88/571905288.db2.gz OEKJQYXSINMANZ-UHFFFAOYSA-N 1 1 150.181 0.788 10 30 ACEEMO C=CCO[C@H]1CC[N@H+](C[C@@H](C)O)C1 308172252 757105648 /nfs/dbraw/zinc/10/56/48/757105648.db2.gz AIGBIPBLGWVBIZ-ZJUUUORDSA-N 1 1 185.267 0.644 10 30 ACEEMO C#CCC[NH2+][C@@](C)(CN)CCOC 125229993 571909659 /nfs/dbraw/zinc/90/96/59/571909659.db2.gz YFGDSQSPPYEMOQ-SNVBAGLBSA-N 1 1 184.283 0.353 10 30 ACEEMO C[C@H](CC(F)(F)F)[NH2+]C/C(N)=N/O 235445460 571910157 /nfs/dbraw/zinc/91/01/57/571910157.db2.gz CSTDKCNVOKNOET-SCSAIBSYSA-N 1 1 199.176 0.663 10 30 ACEEMO C=C[C@H](COC)[NH2+]Cc1nccn1C 308499079 757110389 /nfs/dbraw/zinc/11/03/89/757110389.db2.gz FOOCMJBUBQYBFL-SECBINFHSA-N 1 1 195.266 0.711 10 30 ACEEMO C=C[C@@H](COC)[NH2+]Cc1nccn1C 308499080 757111021 /nfs/dbraw/zinc/11/10/21/757111021.db2.gz FOOCMJBUBQYBFL-VIFPVBQESA-N 1 1 195.266 0.711 10 30 ACEEMO C=C(C)CC[N@H+]1C[C@@H](O)[C@@H](CO)C1 316318731 757111714 /nfs/dbraw/zinc/11/17/14/757111714.db2.gz GGMWHYYHEAELSK-NXEZZACHSA-N 1 1 185.267 0.238 10 30 ACEEMO C=CCCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316388054 757112041 /nfs/dbraw/zinc/11/20/41/757112041.db2.gz NRXAZGWTQLNEMQ-UWVGGRQHSA-N 1 1 185.267 0.238 10 30 ACEEMO C=CCCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 316388053 757112347 /nfs/dbraw/zinc/11/23/47/757112347.db2.gz NRXAZGWTQLNEMQ-NXEZZACHSA-N 1 1 185.267 0.238 10 30 ACEEMO C=C(C)CC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316318732 757112634 /nfs/dbraw/zinc/11/26/34/757112634.db2.gz GGMWHYYHEAELSK-UWVGGRQHSA-N 1 1 185.267 0.238 10 30 ACEEMO C=C(C)CC[N@H+]1C[C@@H](O)[C@H](CO)C1 316318735 757112999 /nfs/dbraw/zinc/11/29/99/757112999.db2.gz GGMWHYYHEAELSK-VHSXEESVSA-N 1 1 185.267 0.238 10 30 ACEEMO C=C(C)CC[N@H+]1C[C@H](O)[C@@H](CO)C1 316318737 757113063 /nfs/dbraw/zinc/11/30/63/757113063.db2.gz GGMWHYYHEAELSK-ZJUUUORDSA-N 1 1 185.267 0.238 10 30 ACEEMO C=CCCC[N@H+]1C[C@@H](O)[C@H](CO)C1 316388055 757113674 /nfs/dbraw/zinc/11/36/74/757113674.db2.gz NRXAZGWTQLNEMQ-VHSXEESVSA-N 1 1 185.267 0.238 10 30 ACEEMO C=CCCC[N@H+]1C[C@H](O)[C@@H](CO)C1 316388056 757114620 /nfs/dbraw/zinc/11/46/20/757114620.db2.gz NRXAZGWTQLNEMQ-ZJUUUORDSA-N 1 1 185.267 0.238 10 30 ACEEMO COCC#CC[N@H+]1CC[C@H](CO)[C@@H]1C 687814832 571953961 /nfs/dbraw/zinc/95/39/61/571953961.db2.gz QROKZDGHWKLNLH-WDEREUQCSA-N 1 1 197.278 0.339 10 30 ACEEMO CC[N@@H+]1CCN(C[C@H](C)C=O)C[C@@H]1C 250207248 572022312 /nfs/dbraw/zinc/02/23/12/572022312.db2.gz CCXLDLQIMBZVJC-QWRGUYRKSA-N 1 1 198.310 0.847 10 30 ACEEMO CC[N@H+]1CCN(C[C@H](C)C=O)C[C@@H]1C 250207248 572022314 /nfs/dbraw/zinc/02/23/14/572022314.db2.gz CCXLDLQIMBZVJC-QWRGUYRKSA-N 1 1 198.310 0.847 10 30 ACEEMO C#CC[NH+](CC#C)CC=C 32132811 571965730 /nfs/dbraw/zinc/96/57/30/571965730.db2.gz SPMBGQALQDPPEN-UHFFFAOYSA-N 1 1 133.194 0.741 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCO[C@@H]1CCOC1 82455210 572022334 /nfs/dbraw/zinc/02/23/34/572022334.db2.gz CRVZBGCABGCKCR-ZJUUUORDSA-N 1 1 198.266 0.813 10 30 ACEEMO C#CC[N@@H+](C)CCOCC=C 382190740 757128481 /nfs/dbraw/zinc/12/84/81/757128481.db2.gz BRWCMHPKPLWXGX-UHFFFAOYSA-N 1 1 153.225 0.754 10 30 ACEEMO C#CCNCC[N@H+]1CC[C@@H](COC)C1 81119269 571979424 /nfs/dbraw/zinc/97/94/24/571979424.db2.gz YBKUNQZOPQHZAB-LLVKDONJSA-N 1 1 196.294 0.178 10 30 ACEEMO C#CCNCC[N@@H+]1CC[C@@H](COC)C1 81119269 571979426 /nfs/dbraw/zinc/97/94/26/571979426.db2.gz YBKUNQZOPQHZAB-LLVKDONJSA-N 1 1 196.294 0.178 10 30 ACEEMO C=CCCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 393441470 571979799 /nfs/dbraw/zinc/97/97/99/571979799.db2.gz ZMKMRHZAEAAGIU-ZJUUUORDSA-N 1 1 185.267 0.380 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@](CO)(OC)C1 401832565 757153145 /nfs/dbraw/zinc/15/31/45/757153145.db2.gz GWKNBGITJDMEAG-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@](CO)(OC)C1 401820780 757157455 /nfs/dbraw/zinc/15/74/55/757157455.db2.gz BFODQVHJLLUNGV-LLVKDONJSA-N 1 1 197.278 0.483 10 30 ACEEMO C[N@H+](C[C@H]1CCCOC1)C[C@@H]1CO1 82544643 572048409 /nfs/dbraw/zinc/04/84/09/572048409.db2.gz ZGMXQPCDBZXGJQ-NXEZZACHSA-N 1 1 185.267 0.744 10 30 ACEEMO C#CC[N@@H+]1CCC[C@](CO)(OC)C1 401832560 757162008 /nfs/dbraw/zinc/16/20/08/757162008.db2.gz GWKNBGITJDMEAG-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@](CO)(OC)C1 401820784 757163083 /nfs/dbraw/zinc/16/30/83/757163083.db2.gz BFODQVHJLLUNGV-NSHDSACASA-N 1 1 197.278 0.483 10 30 ACEEMO C#CCC[NH+]1CCN(CCCF)CC1 402514814 757170213 /nfs/dbraw/zinc/17/02/13/757170213.db2.gz IDCJBZACQGQJJJ-UHFFFAOYSA-N 1 1 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/nfs/dbraw/zinc/03/98/28/572039828.db2.gz QYYIIXDQOBIJSR-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO C=CCN1CC[C@H](C)[N@H+](C)[C@@H](CO)C1 219718393 572039881 /nfs/dbraw/zinc/03/98/81/572039881.db2.gz QLYSGMIQMVHNSE-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1CC[C@H](C)N(C)[C@@H](CO)C1 219718393 572039884 /nfs/dbraw/zinc/03/98/84/572039884.db2.gz QLYSGMIQMVHNSE-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO CC[C@H]1[NH2+]CCN(CCCC#N)C1=O 82476997 572039885 /nfs/dbraw/zinc/03/98/85/572039885.db2.gz JYSFJVXRLGZQQJ-SECBINFHSA-N 1 1 195.266 0.501 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](C)N(C)[C@@H](CO)C1 219718393 572039886 /nfs/dbraw/zinc/03/98/86/572039886.db2.gz QLYSGMIQMVHNSE-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)C[N@@H+]1CCN(C)[C@@H](CO)C1 642856602 757267008 /nfs/dbraw/zinc/26/70/08/757267008.db2.gz OJBVSGSQNUHGLN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)CN1CC[N@@H+](C)[C@@H](CO)C1 642856602 757267036 /nfs/dbraw/zinc/26/70/36/757267036.db2.gz OJBVSGSQNUHGLN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)CN1CC[N@H+](C)[C@@H](CO)C1 642856602 757267059 /nfs/dbraw/zinc/26/70/59/757267059.db2.gz OJBVSGSQNUHGLN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)C[N@@H+]1CCN(C)[C@H](CO)C1 642856525 757275677 /nfs/dbraw/zinc/27/56/77/757275677.db2.gz OJBVSGSQNUHGLN-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)CN1CC[N@@H+](C)[C@H](CO)C1 642856525 757275696 /nfs/dbraw/zinc/27/56/96/757275696.db2.gz OJBVSGSQNUHGLN-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(C)CN1CC[N@H+](C)[C@H](CO)C1 642856525 757275721 /nfs/dbraw/zinc/27/57/21/757275721.db2.gz OJBVSGSQNUHGLN-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C[C@@H]1C[C@@H]1C[N@@H+](C)CC/C(N)=N/O 82648703 572069284 /nfs/dbraw/zinc/06/92/84/572069284.db2.gz JOBPQYMACWADLO-HTQZYQBOSA-N 1 1 185.271 0.711 10 30 ACEEMO C[C@H]1[C@@H](NCCC#N)CC[N@H+]1C 642878081 757282682 /nfs/dbraw/zinc/28/26/82/757282682.db2.gz ZBSXHWDHLNHKKZ-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1[C@@H]([NH2+]CCC#N)CCN1C 642878081 757282705 /nfs/dbraw/zinc/28/27/05/757282705.db2.gz ZBSXHWDHLNHKKZ-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1[C@H](NCCC#N)CC[N@H+]1C 642878082 757285126 /nfs/dbraw/zinc/28/51/26/757285126.db2.gz ZBSXHWDHLNHKKZ-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1[C@H]([NH2+]CCC#N)CCN1C 642878082 757285151 /nfs/dbraw/zinc/28/51/51/757285151.db2.gz ZBSXHWDHLNHKKZ-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1[C@H](NCCC#N)CC[N@H+]1C 642878080 757285957 /nfs/dbraw/zinc/28/59/57/757285957.db2.gz ZBSXHWDHLNHKKZ-DTWKUNHWSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1[C@H]([NH2+]CCC#N)CCN1C 642878080 757285976 /nfs/dbraw/zinc/28/59/76/757285976.db2.gz ZBSXHWDHLNHKKZ-DTWKUNHWSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1[C@@H](NCCC#N)CC[N@H+]1C 642878079 757289507 /nfs/dbraw/zinc/28/95/07/757289507.db2.gz ZBSXHWDHLNHKKZ-BDAKNGLRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1[C@@H]([NH2+]CCC#N)CCN1C 642878079 757289520 /nfs/dbraw/zinc/28/95/20/757289520.db2.gz ZBSXHWDHLNHKKZ-BDAKNGLRSA-N 1 1 167.256 0.582 10 30 ACEEMO C#CCC[N@@H+](C)Cc1cc[nH]n1 685968013 757297463 /nfs/dbraw/zinc/29/74/63/757297463.db2.gz LAOXEKHKABEROF-UHFFFAOYSA-N 1 1 163.224 0.865 10 30 ACEEMO C#CCC[N@H+](C)Cc1cc[nH]n1 685968013 757297481 /nfs/dbraw/zinc/29/74/81/757297481.db2.gz LAOXEKHKABEROF-UHFFFAOYSA-N 1 1 163.224 0.865 10 30 ACEEMO C#CCC[N@@H+](C)Cc1cnccn1 685969198 757301252 /nfs/dbraw/zinc/30/12/52/757301252.db2.gz SIIPCKNLZFRFSY-UHFFFAOYSA-N 1 1 175.235 0.932 10 30 ACEEMO C#CCC[N@H+](C)Cc1cnccn1 685969198 757301265 /nfs/dbraw/zinc/30/12/65/757301265.db2.gz SIIPCKNLZFRFSY-UHFFFAOYSA-N 1 1 175.235 0.932 10 30 ACEEMO COC(CC[N@H+](C)CCC#N)OC 686616779 757303631 /nfs/dbraw/zinc/30/36/31/757303631.db2.gz FCPJVYSEGIFAAJ-UHFFFAOYSA-N 1 1 186.255 0.841 10 30 ACEEMO COC(CC[N@@H+](C)CCC#N)OC 686616779 757303638 /nfs/dbraw/zinc/30/36/38/757303638.db2.gz FCPJVYSEGIFAAJ-UHFFFAOYSA-N 1 1 186.255 0.841 10 30 ACEEMO C#CCCC[N@@H+]1CCN(C)[C@@H](CO)C1 687589616 757310639 /nfs/dbraw/zinc/31/06/39/757310639.db2.gz XRCFUMDALGIKKO-LLVKDONJSA-N 1 1 196.294 0.008 10 30 ACEEMO C[N@H+]1C[C@@H]2CC[C@H](C1)N2CC#N 687268710 757311089 /nfs/dbraw/zinc/31/10/89/757311089.db2.gz LTOLAKAXMRDZIO-DTORHVGOSA-N 1 1 165.240 0.288 10 30 ACEEMO C=C(C)CC[N@@H+]1CCN(C)[C@@H](CO)C1 687590202 757312082 /nfs/dbraw/zinc/31/20/82/757312082.db2.gz GVFFFOLNMBANRH-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C#CCCC[N@@H+]1CCN(C)[C@H](CO)C1 687589617 757313719 /nfs/dbraw/zinc/31/37/19/757313719.db2.gz XRCFUMDALGIKKO-NSHDSACASA-N 1 1 196.294 0.008 10 30 ACEEMO C[N@H+]1C[C@@H]2CC[C@H](C1)N2CCC#N 687268696 757313859 /nfs/dbraw/zinc/31/38/59/757313859.db2.gz LDINKTZYMXGONK-AOOOYVTPSA-N 1 1 179.267 0.678 10 30 ACEEMO CC(C)C[N@@H+](C)C[C@H](C)/C(N)=N/O 37108630 572095013 /nfs/dbraw/zinc/09/50/13/572095013.db2.gz CBABOIMSLVJPNQ-QMMMGPOBSA-N 1 1 187.287 0.957 10 30 ACEEMO C=CCC[N@@H+]1CCN(C)[C@H](CO)C1 687589779 757314646 /nfs/dbraw/zinc/31/46/46/757314646.db2.gz DUQGCXUCIAFITP-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C[N@@H+]1C[C@@H]2CC[C@H](C1)N2C(=O)CC#N 687265120 757315321 /nfs/dbraw/zinc/31/53/21/757315321.db2.gz JEMSQVMBLTZZRX-DTORHVGOSA-N 1 1 193.250 0.205 10 30 ACEEMO C[N@H+]1C[C@@H]2CC[C@H](C1)N2C(=O)CC#N 687265120 757315335 /nfs/dbraw/zinc/31/53/35/757315335.db2.gz JEMSQVMBLTZZRX-DTORHVGOSA-N 1 1 193.250 0.205 10 30 ACEEMO C=CCC[N@@H+]1CCN(C)[C@@H](CO)C1 687589780 757315532 /nfs/dbraw/zinc/31/55/32/757315532.db2.gz DUQGCXUCIAFITP-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C(CC)CN1CC[N@@H+](C)[C@H](CO)C1 687590641 757317577 /nfs/dbraw/zinc/31/75/77/757317577.db2.gz OXJAKPGNZDJMLD-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(CC)C[N@H+]1CCN(C)[C@H](CO)C1 687590641 757317552 /nfs/dbraw/zinc/31/75/52/757317552.db2.gz OXJAKPGNZDJMLD-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(CC)CN1CC[N@H+](C)[C@H](CO)C1 687590641 757317561 /nfs/dbraw/zinc/31/75/61/757317561.db2.gz 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C=CC[C@H]([NH3+])C(=O)OC(C)C 116324090 572103339 /nfs/dbraw/zinc/10/33/39/572103339.db2.gz YUWJAQGETSCTFT-ZETCQYMHSA-N 1 1 157.213 0.841 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OC(C)C 116324085 572103473 /nfs/dbraw/zinc/10/34/73/572103473.db2.gz YUWJAQGETSCTFT-SSDOTTSWSA-N 1 1 157.213 0.841 10 30 ACEEMO COCC[N@@H+](C)[C@@H](C)C[C@@](C)(N)C#N 82794769 572113521 /nfs/dbraw/zinc/11/35/21/572113521.db2.gz BUXZTKNRJXTNIZ-VHSXEESVSA-N 1 1 199.298 0.584 10 30 ACEEMO C[C@H](C=O)[N@H+](C)CCOC1CC1 711776716 572120883 /nfs/dbraw/zinc/12/08/83/572120883.db2.gz MQRPGUCPTJDJCT-MRVPVSSYSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CCOC1CC1 711776716 572120886 /nfs/dbraw/zinc/12/08/86/572120886.db2.gz MQRPGUCPTJDJCT-MRVPVSSYSA-N 1 1 171.240 0.685 10 30 ACEEMO C#CC[NH+](CC#C)CCCC(=O)OC 688575662 757335969 /nfs/dbraw/zinc/33/59/69/757335969.db2.gz OTDRDRXJFVIJAJ-UHFFFAOYSA-N 1 1 193.246 0.508 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cc(C)n(C)n1 688063900 757336359 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/nfs/dbraw/zinc/51/82/91/757518291.db2.gz KMQVOBPEILIWQI-RKDXNWHRSA-N 1 1 173.231 0.967 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@@H](O)[C@H](F)C1 885343298 757518311 /nfs/dbraw/zinc/51/83/11/757518311.db2.gz KMQVOBPEILIWQI-RKDXNWHRSA-N 1 1 173.231 0.967 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H](O)[C@@H](F)C1 885343569 757519783 /nfs/dbraw/zinc/51/97/83/757519783.db2.gz ZBOICGURGOEJJB-DTWKUNHWSA-N 1 1 173.231 0.967 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@H](O)[C@H](F)C1 885343295 757519892 /nfs/dbraw/zinc/51/98/92/757519892.db2.gz KMQVOBPEILIWQI-BDAKNGLRSA-N 1 1 173.231 0.967 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@H](O)[C@H](F)C1 885343295 757519908 /nfs/dbraw/zinc/51/99/08/757519908.db2.gz KMQVOBPEILIWQI-BDAKNGLRSA-N 1 1 173.231 0.967 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H](O)[C@@H](F)C1 885343570 757520407 /nfs/dbraw/zinc/52/04/07/757520407.db2.gz ZBOICGURGOEJJB-IUCAKERBSA-N 1 1 173.231 0.967 10 30 ACEEMO C#CCC[N@H+]1CC[C@H](O)[C@H](F)C1 885325425 757520983 /nfs/dbraw/zinc/52/09/83/757520983.db2.gz 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/nfs/dbraw/zinc/52/74/12/757527412.db2.gz XBWXHFAKQCBOIG-IUCAKERBSA-N 1 1 171.215 0.414 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@H](O)[C@@H](F)C1 885343297 757528141 /nfs/dbraw/zinc/52/81/41/757528141.db2.gz KMQVOBPEILIWQI-IUCAKERBSA-N 1 1 173.231 0.967 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@H](O)[C@@H](F)C1 885343297 757528171 /nfs/dbraw/zinc/52/81/71/757528171.db2.gz KMQVOBPEILIWQI-IUCAKERBSA-N 1 1 173.231 0.967 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@H](O)[C@@H](F)C1 885476390 757533880 /nfs/dbraw/zinc/53/38/80/757533880.db2.gz CEHQKBCTJKMEQX-UWVGGRQHSA-N 1 1 185.242 0.805 10 30 ACEEMO CC#CCC[N@H+]1CC[C@H](O)[C@@H](F)C1 885476390 757533916 /nfs/dbraw/zinc/53/39/16/757533916.db2.gz CEHQKBCTJKMEQX-UWVGGRQHSA-N 1 1 185.242 0.805 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@@H](O)[C@@H](F)C1 885476369 757535148 /nfs/dbraw/zinc/53/51/48/757535148.db2.gz BGDQBTQIZZSWPO-VHSXEESVSA-N 1 1 185.242 0.805 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@H](O)[C@@H](F)C1 885476367 757534956 /nfs/dbraw/zinc/53/49/56/757534956.db2.gz 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CN(C)C(=O)ONC1=[NH+]CCCC1 238308323 573219336 /nfs/dbraw/zinc/21/93/36/573219336.db2.gz CDSCYTOOZXXQNF-UHFFFAOYSA-N 1 1 185.227 0.772 10 30 ACEEMO C[C@@H](C#N)OCC[N@@H+]1CCO[C@H](C)C1 308518068 573224083 /nfs/dbraw/zinc/22/40/83/573224083.db2.gz GFNJJKCFUUVGEQ-VHSXEESVSA-N 1 1 198.266 0.636 10 30 ACEEMO C[C@@H](C#N)OCC[N@H+]1CCO[C@H](C)C1 308518068 573224088 /nfs/dbraw/zinc/22/40/88/573224088.db2.gz GFNJJKCFUUVGEQ-VHSXEESVSA-N 1 1 198.266 0.636 10 30 ACEEMO C[C@@H]1C[N@H+](CC=O)C[C@@H]1C 86010819 573224346 /nfs/dbraw/zinc/22/43/46/573224346.db2.gz ORLMSRHGKDLBQA-OCAPTIKFSA-N 1 1 141.214 0.773 10 30 ACEEMO C[C@@H]1C[N@H+](CC/C(N)=N/O)C[C@@H]1C 86014739 573226785 /nfs/dbraw/zinc/22/67/85/573226785.db2.gz HQZBDCLCTIYZLK-OCAPTIKFSA-N 1 1 185.271 0.711 10 30 ACEEMO C=CCCN1CC[NH2+][C@@H](C)C1=O 115914003 573226884 /nfs/dbraw/zinc/22/68/84/573226884.db2.gz ULECVPFUPXJINX-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C[C@@H]1C[N@H+](CC[C@H](N)C#N)C[C@@H]1C 86011710 573227863 /nfs/dbraw/zinc/22/78/63/573227863.db2.gz ADHUYTSUWVWXTE-AEJSXWLSSA-N 1 1 181.283 0.815 10 30 ACEEMO C[C@@H]1C[N@H+](C[C@@H]2CO2)C[C@@H]1C 86009864 573228122 /nfs/dbraw/zinc/22/81/22/573228122.db2.gz CUINDJAIPIXVEJ-HRDYMLBCSA-N 1 1 155.241 0.973 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1C#CC=O 258244230 573234751 /nfs/dbraw/zinc/23/47/51/573234751.db2.gz QEQUFXOEGXCDEU-SECBINFHSA-N 1 1 151.209 0.673 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](F)C#N)C1 259388180 573234371 /nfs/dbraw/zinc/23/43/71/573234371.db2.gz RGNSYAIULVTHEK-NKWVEPMBSA-N 1 1 142.177 0.800 10 30 ACEEMO C[N@@H+]1CCCC[C@@H]1C#CC=O 258244230 573234748 /nfs/dbraw/zinc/23/47/48/573234748.db2.gz QEQUFXOEGXCDEU-SECBINFHSA-N 1 1 151.209 0.673 10 30 ACEEMO C[C@@H]1CN(C)CC[N@H+]1CCC[C@@H]1CO1 308527126 573235152 /nfs/dbraw/zinc/23/51/52/573235152.db2.gz PNXHUGDGQCEMBD-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](F)C#N)C1 259388186 573235280 /nfs/dbraw/zinc/23/52/80/573235280.db2.gz RGNSYAIULVTHEK-RQJHMYQMSA-N 1 1 142.177 0.800 10 30 ACEEMO C[N@@H+]1CCCC[C@H]1C#CC=O 258244232 573235740 /nfs/dbraw/zinc/23/57/40/573235740.db2.gz QEQUFXOEGXCDEU-VIFPVBQESA-N 1 1 151.209 0.673 10 30 ACEEMO C[N@H+]1CCCC[C@H]1C#CC=O 258244232 573235745 /nfs/dbraw/zinc/23/57/45/573235745.db2.gz QEQUFXOEGXCDEU-VIFPVBQESA-N 1 1 151.209 0.673 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](F)C#N)C1 259388177 573235917 /nfs/dbraw/zinc/23/59/17/573235917.db2.gz RGNSYAIULVTHEK-BQBZGAKWSA-N 1 1 142.177 0.800 10 30 ACEEMO C#CC[N@H+](CCOC)[C@@H]1CCOC1 308323741 573235938 /nfs/dbraw/zinc/23/59/38/573235938.db2.gz DELTYMQWHSRIEZ-SNVBAGLBSA-N 1 1 183.251 0.357 10 30 ACEEMO C=C(C)C(=O)C[NH+](C)C 86024155 573238851 /nfs/dbraw/zinc/23/88/51/573238851.db2.gz FOIJPKCNMRZOLS-UHFFFAOYSA-N 1 1 127.187 0.693 10 30 ACEEMO C[C@@H]1CN(C)CC[N@H+]1CCC[C@H]1CO1 308527128 573239214 /nfs/dbraw/zinc/23/92/14/573239214.db2.gz PNXHUGDGQCEMBD-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO O=CC[N@H+](CCO)C1CCCC1 50148266 573240918 /nfs/dbraw/zinc/24/09/18/573240918.db2.gz WCASNCVXGSIOJV-UHFFFAOYSA-N 1 1 171.240 0.422 10 30 ACEEMO N#CC[C@H]1CC[NH2+]CC[C@@H]1N 258607048 573242259 /nfs/dbraw/zinc/24/22/59/573242259.db2.gz VKFQTGIZKCDNFQ-YUMQZZPRSA-N 1 1 153.229 0.227 10 30 ACEEMO C[C@@H]1C[C@H]([NH+](C)C)[C@@H](C#N)CN1C 259390442 573243396 /nfs/dbraw/zinc/24/33/96/573243396.db2.gz AJECMSXNVFGBQT-UTLUCORTSA-N 1 1 181.283 0.780 10 30 ACEEMO N#C[C@@H](C[NH3+])c1ccncc1 258606822 573243471 /nfs/dbraw/zinc/24/34/71/573243471.db2.gz OTCWCJOXLFSWQG-MRVPVSSYSA-N 1 1 147.181 0.647 10 30 ACEEMO N#CC[C@H]1CC[NH2+]CC[C@H]1N 258607013 573245548 /nfs/dbraw/zinc/24/55/48/573245548.db2.gz VKFQTGIZKCDNFQ-JGVFFNPUSA-N 1 1 153.229 0.227 10 30 ACEEMO CC[C@@H](CC#N)[NH2+]C(C)(CO)CO 129157714 573245673 /nfs/dbraw/zinc/24/56/73/573245673.db2.gz PHMQVAOWHUGRBH-QMMMGPOBSA-N 1 1 186.255 0.012 10 30 ACEEMO C[C@@H]1C[C@H]([NH+](C)C)[C@H](C#N)CN1C 259390432 573245764 /nfs/dbraw/zinc/24/57/64/573245764.db2.gz AJECMSXNVFGBQT-BBBLOLIVSA-N 1 1 181.283 0.780 10 30 ACEEMO O=CC[N@@H+]1CCCC[C@@H]1CCO 50132941 573246028 /nfs/dbraw/zinc/24/60/28/573246028.db2.gz BZYJMCNTGYRZKA-SECBINFHSA-N 1 1 171.240 0.422 10 30 ACEEMO COC(C[NH2+]CC(C)(C)C#N)OC 129181297 573246495 /nfs/dbraw/zinc/24/64/95/573246495.db2.gz BKXXHRBKJFKMSQ-UHFFFAOYSA-N 1 1 186.255 0.745 10 30 ACEEMO C#CC[N@H+](C)CCOC(=O)C(C)C 308322534 573249410 /nfs/dbraw/zinc/24/94/10/573249410.db2.gz CJFMSOVDLWEYBJ-UHFFFAOYSA-N 1 1 183.251 0.751 10 30 ACEEMO CN(C)CC[N@@H+](C)CCC[C@H]1CO1 308328333 573255474 /nfs/dbraw/zinc/25/54/74/573255474.db2.gz IMUCASHLXZGKJX-JTQLQIEISA-N 1 1 186.299 0.659 10 30 ACEEMO CN(CCC[C@H]1CO1)CC[NH+](C)C 308328333 573255479 /nfs/dbraw/zinc/25/54/79/573255479.db2.gz IMUCASHLXZGKJX-JTQLQIEISA-N 1 1 186.299 0.659 10 30 ACEEMO CC[N@H+]1CCC[C@@H](C#CC(=O)OC)C1 258264717 573257760 /nfs/dbraw/zinc/25/77/60/573257760.db2.gz RNSKWEWLUYERHV-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO CC[N@@H+]1CCCC(C#CC(=O)OC)C1 258264717 573257764 /nfs/dbraw/zinc/25/77/64/573257764.db2.gz RNSKWEWLUYERHV-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO CC[N@H+]1CCCC(C#CC(=O)OC)C1 258264717 573257769 /nfs/dbraw/zinc/25/77/69/573257769.db2.gz RNSKWEWLUYERHV-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO Cc1[nH+]c(C)n(C)c1C[C@@H](N)C#N 259398796 573261000 /nfs/dbraw/zinc/26/10/00/573261000.db2.gz BDJBAYYIRDPIJA-MRVPVSSYSA-N 1 1 178.239 0.430 10 30 ACEEMO C[C@H](CC#N)N(C)CCC[C@@H](O)C[NH3+] 308530954 573261175 /nfs/dbraw/zinc/26/11/75/573261175.db2.gz QODDITDZOITETD-NXEZZACHSA-N 1 1 199.298 0.320 10 30 ACEEMO C#CC[C@H](C)[NH2+]C[C@H](O)CN(C)CC 308530915 573261206 /nfs/dbraw/zinc/26/12/06/573261206.db2.gz QNJMELOCXQTACA-QWRGUYRKSA-N 1 1 198.310 0.300 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](O)C=C 238329713 573270371 /nfs/dbraw/zinc/27/03/71/573270371.db2.gz OHXRCLHMZBLBHT-QMMMGPOBSA-N 1 1 141.214 0.651 10 30 ACEEMO COCC(C)(C)[N@H+](C)CC(N)=NO 308338139 573270441 /nfs/dbraw/zinc/27/04/41/573270441.db2.gz PEVUFUSPLLJHSK-UHFFFAOYSA-N 1 1 189.259 0.090 10 30 ACEEMO COCC(C)(C)[N@@H+](C)CC(N)=NO 308338139 573270447 /nfs/dbraw/zinc/27/04/47/573270447.db2.gz PEVUFUSPLLJHSK-UHFFFAOYSA-N 1 1 189.259 0.090 10 30 ACEEMO COC(=O)C#CC[C@H]1CC[N@@H+](C)C1 258271508 573270677 /nfs/dbraw/zinc/27/06/77/573270677.db2.gz SANPGSRFBFGFHP-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO OC[C@@H]1CC[N@@H+](CCC[C@@H]2CO2)C1 308338700 573270759 /nfs/dbraw/zinc/27/07/59/573270759.db2.gz PPFIULZDSMWWLI-NXEZZACHSA-N 1 1 185.267 0.480 10 30 ACEEMO C=CC[N@H+](C)[C@H](C=C)CO 238329820 573270763 /nfs/dbraw/zinc/27/07/63/573270763.db2.gz GBZAAVZPLCYQMZ-MRVPVSSYSA-N 1 1 141.214 0.651 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1C#CC[NH2+]C 258273708 573272827 /nfs/dbraw/zinc/27/28/27/573272827.db2.gz SBEVRFKQEWWONX-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C[C@@H]1C[C@@H](CO)[N@@H+](CCC#N)C1 142449033 573273055 /nfs/dbraw/zinc/27/30/55/573273055.db2.gz LBWZLICNYTUWLN-BDAKNGLRSA-N 1 1 168.240 0.603 10 30 ACEEMO C=CC[N@H+](C)[C@@H](C=C)CO 238329869 573273272 /nfs/dbraw/zinc/27/32/72/573273272.db2.gz GBZAAVZPLCYQMZ-QMMMGPOBSA-N 1 1 141.214 0.651 10 30 ACEEMO CCCN[C@]1(C#N)CCC[NH2+]C1 86161401 573276049 /nfs/dbraw/zinc/27/60/49/573276049.db2.gz IZUZAEKDTRSICM-VIFPVBQESA-N 1 1 167.256 0.632 10 30 ACEEMO C=CCN[C@]1(C#N)CCC[NH2+]C1 86161501 573276134 /nfs/dbraw/zinc/27/61/34/573276134.db2.gz GYXJLLDRTCBTEJ-VIFPVBQESA-N 1 1 165.240 0.408 10 30 ACEEMO C=CCN[C@@]1(C#N)CCC[NH2+]C1 86161502 573279114 /nfs/dbraw/zinc/27/91/14/573279114.db2.gz GYXJLLDRTCBTEJ-SECBINFHSA-N 1 1 165.240 0.408 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)CC=O 105789433 573279388 /nfs/dbraw/zinc/27/93/88/573279388.db2.gz TXQJVINFLYMSEL-SSDOTTSWSA-N 1 1 129.203 0.916 10 30 ACEEMO N#CC[C@@]1(O)CC[N@H+]2CCCC[C@H]21 123959582 573280898 /nfs/dbraw/zinc/28/08/98/573280898.db2.gz HLQQIMHFNNHIDK-VHSXEESVSA-N 1 1 180.251 0.889 10 30 ACEEMO CC[N@@H+](CC=O)CCOC 105789531 573281764 /nfs/dbraw/zinc/28/17/64/573281764.db2.gz FUBYMDNIZPIASU-UHFFFAOYSA-N 1 1 145.202 0.154 10 30 ACEEMO CC[N@H+](CC=O)CCOC 105789531 573281767 /nfs/dbraw/zinc/28/17/67/573281767.db2.gz FUBYMDNIZPIASU-UHFFFAOYSA-N 1 1 145.202 0.154 10 30 ACEEMO CC(C)[N@@H+](C)CC1(C#N)COC1 259065654 573281977 /nfs/dbraw/zinc/28/19/77/573281977.db2.gz TZUWLGMMALTBOQ-UHFFFAOYSA-N 1 1 168.240 0.867 10 30 ACEEMO N#CC[C@]1(O)CC[N@H+]2CCCC[C@H]21 123959806 573284044 /nfs/dbraw/zinc/28/40/44/573284044.db2.gz HLQQIMHFNNHIDK-UWVGGRQHSA-N 1 1 180.251 0.889 10 30 ACEEMO COCC#CC[N@@H+](CCO)C(C)(C)C 690035496 573285343 /nfs/dbraw/zinc/28/53/43/573285343.db2.gz WFWHRAFWKDJTBO-UHFFFAOYSA-N 1 1 199.294 0.729 10 30 ACEEMO C=C(CN)[C@@H]1CCCC[NH2+]1 258281669 573286342 /nfs/dbraw/zinc/28/63/42/573286342.db2.gz SOFXVBLZJKEGNC-QMMMGPOBSA-N 1 1 140.230 0.643 10 30 ACEEMO C[C@@H]1C[N@@H+](CCC[C@H]2CO2)CC[C@H]1O 308541556 573288225 /nfs/dbraw/zinc/28/82/25/573288225.db2.gz UHABMCJKMHNMPO-OUAUKWLOSA-N 1 1 199.294 0.868 10 30 ACEEMO CC[S@](=O)CC[NH2+]C[C@@H](C)C#N 217331078 573290831 /nfs/dbraw/zinc/29/08/31/573290831.db2.gz VVORHQHZBFTKOT-UFBFGSQYSA-N 1 1 188.296 0.504 10 30 ACEEMO C[N@@H+](CCC[C@H]1CO1)CC1CC(O)C1 308541567 573290853 /nfs/dbraw/zinc/29/08/53/573290853.db2.gz UHPCNBILKINGLO-ILDUYXDCSA-N 1 1 199.294 0.868 10 30 ACEEMO N#CCc1cnc(C2CC[NH2+]CC2)[nH]1 74273995 573293977 /nfs/dbraw/zinc/29/39/77/573293977.db2.gz RFWISBGTCBLYDQ-UHFFFAOYSA-N 1 1 190.250 0.943 10 30 ACEEMO N#CCc1cnc([C@H]2CCC[NH2+]C2)[nH]1 74273999 573296928 /nfs/dbraw/zinc/29/69/28/573296928.db2.gz JVQVQTIWXDSDSI-QMMMGPOBSA-N 1 1 190.250 0.943 10 30 ACEEMO C[NH2+][C@@H](c1ccc[nH]1)C1(C#N)COC1 259419041 573323603 /nfs/dbraw/zinc/32/36/03/573323603.db2.gz YCKHJPVAJBKKLA-VIFPVBQESA-N 1 1 191.234 0.815 10 30 ACEEMO C[NH2+][C@H](c1ccc[nH]1)C1(C#N)COC1 259419037 573323760 /nfs/dbraw/zinc/32/37/60/573323760.db2.gz YCKHJPVAJBKKLA-SECBINFHSA-N 1 1 191.234 0.815 10 30 ACEEMO C[C@@H](C#N)OCCN1CC[C@H](C[NH3+])C1 308549262 573328125 /nfs/dbraw/zinc/32/81/25/573328125.db2.gz PFMYLVAOBAZBSP-VHSXEESVSA-N 1 1 197.282 0.196 10 30 ACEEMO C[C@H](C#N)OCCN1CC[C@@H](C[NH3+])C1 308549265 573328396 /nfs/dbraw/zinc/32/83/96/573328396.db2.gz PFMYLVAOBAZBSP-ZJUUUORDSA-N 1 1 197.282 0.196 10 30 ACEEMO COc1ccc(C#N)n2c(N)c[nH+]c12 238343559 573328480 /nfs/dbraw/zinc/32/84/80/573328480.db2.gz XOPNEHNRZZYJIV-UHFFFAOYSA-N 1 1 188.190 0.797 10 30 ACEEMO CNC(=O)ONC1=[NH+]CCC1 238355044 573338755 /nfs/dbraw/zinc/33/87/55/573338755.db2.gz IYFWPZBUIJBTEG-UHFFFAOYSA-N 1 1 157.173 0.039 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CCC[C@H]2CO2)C1 308352894 573338785 /nfs/dbraw/zinc/33/87/85/573338785.db2.gz ZIABKTINGYENSX-ZJUUUORDSA-N 1 1 185.267 0.886 10 30 ACEEMO CO[C@H]1CC[N@@H+](CCC[C@H]2CO2)C1 308352892 573338823 /nfs/dbraw/zinc/33/88/23/573338823.db2.gz ZIABKTINGYENSX-UWVGGRQHSA-N 1 1 185.267 0.886 10 30 ACEEMO O=CCc1noc([C@H]2CCCC[NH2+]2)n1 258005232 573343280 /nfs/dbraw/zinc/34/32/80/573343280.db2.gz MLOHRMJOEYDHFJ-SSDOTTSWSA-N 1 1 195.222 0.626 10 30 ACEEMO C[N@H+]1CCC[C@H]1CC=O 107114717 573343778 /nfs/dbraw/zinc/34/37/78/573343778.db2.gz PPNSGZWFXWAMND-ZETCQYMHSA-N 1 1 127.187 0.670 10 30 ACEEMO C#CCNC(=O)C(C)(C)[N@H+](C)CC 308360180 573345909 /nfs/dbraw/zinc/34/59/09/573345909.db2.gz LZAYGTOUCVVZRB-UHFFFAOYSA-N 1 1 182.267 0.466 10 30 ACEEMO C[N@H+]1CCC[C@@H]1CC=O 107114714 573346279 /nfs/dbraw/zinc/34/62/79/573346279.db2.gz PPNSGZWFXWAMND-SSDOTTSWSA-N 1 1 127.187 0.670 10 30 ACEEMO C[N@H+]1CCC[C@H](C#CCO)C1 258307879 573346949 /nfs/dbraw/zinc/34/69/49/573346949.db2.gz VFSBHBAZAWJDHX-SECBINFHSA-N 1 1 153.225 0.324 10 30 ACEEMO C#CCN1CC[C@H]([NH3+])[C@H](C)[C@H]1C 86304046 573352210 /nfs/dbraw/zinc/35/22/10/573352210.db2.gz WRSUNMBCZIQXNY-BBBLOLIVSA-N 1 1 166.268 0.677 10 30 ACEEMO C[C@@H](C#N)C[NH2+]CCNC(=O)N(C)C 132983316 573364093 /nfs/dbraw/zinc/36/40/93/573364093.db2.gz QVMOMZVWMWXKAP-QMMMGPOBSA-N 1 1 198.270 0.007 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1ccn(C)n1 308368827 573364113 /nfs/dbraw/zinc/36/41/13/573364113.db2.gz JNPWKYLJMBAFPA-QMMMGPOBSA-N 1 1 181.239 0.057 10 30 ACEEMO C=CCC[N@H+](C)CC[C@@H]1COCCN1 308564659 573365492 /nfs/dbraw/zinc/36/54/92/573365492.db2.gz XUPQTAADWUYIDR-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO CNC(=O)[C@H](C)[NH2+][C@@H](C)[C@@H](C)C#N 308369317 573365748 /nfs/dbraw/zinc/36/57/48/573365748.db2.gz PNAJIKHKHGNTGE-FXQIFTODSA-N 1 1 183.255 0.259 10 30 ACEEMO C[C@H](CC#N)[NH2+]CCNC(=O)N(C)C 133081954 573373291 /nfs/dbraw/zinc/37/32/91/573373291.db2.gz CZLWIDYXKDAQGK-MRVPVSSYSA-N 1 1 198.270 0.149 10 30 ACEEMO C[C@@H](CC#N)[NH2+]CCNC(=O)N(C)C 133081763 573374117 /nfs/dbraw/zinc/37/41/17/573374117.db2.gz CZLWIDYXKDAQGK-QMMMGPOBSA-N 1 1 198.270 0.149 10 30 ACEEMO COC(=O)[C@@H]([NH3+])[C@H](S)C(C)C 238371233 573374129 /nfs/dbraw/zinc/37/41/29/573374129.db2.gz CCEJZTQGFZAMQY-NTSWFWBYSA-N 1 1 177.269 0.441 10 30 ACEEMO C=C1[C@H]([C@H]([NH3+])C(=O)OC)C1(F)F 238371269 573374454 /nfs/dbraw/zinc/37/44/54/573374454.db2.gz NKGPHLREYKBWEK-UHNVWZDZSA-N 1 1 177.150 0.308 10 30 ACEEMO CC(C)[N@H+]1CC[C@@H](C#CCO)C1 258333755 573382854 /nfs/dbraw/zinc/38/28/54/573382854.db2.gz XEPONEDFUPIYIW-SNVBAGLBSA-N 1 1 167.252 0.712 10 30 ACEEMO C[C@@H](C=O)[N@@H+]1C[C@H]2C[C@H]2C1 20659225 573385370 /nfs/dbraw/zinc/38/53/70/573385370.db2.gz XXKGMPKOOAZCQI-BIIVOSGPSA-N 1 1 139.198 0.526 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@]2(C)CO2)C1 259438564 573393805 /nfs/dbraw/zinc/39/38/05/573393805.db2.gz VAVHGSOTWWPHRX-HTQZYQBOSA-N 1 1 141.214 0.727 10 30 ACEEMO C[N@H+]1CC[C@H]([C@]2(C)CO2)C1 259438572 573393973 /nfs/dbraw/zinc/39/39/73/573393973.db2.gz VAVHGSOTWWPHRX-YUMQZZPRSA-N 1 1 141.214 0.727 10 30 ACEEMO C[NH+](C)[C@H](CNCC#N)c1ccco1 308569754 573396078 /nfs/dbraw/zinc/39/60/78/573396078.db2.gz BOXVNKVQMNRXAL-SECBINFHSA-N 1 1 193.250 0.995 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)C(C)(C)CO 133454799 573402851 /nfs/dbraw/zinc/40/28/51/573402851.db2.gz NTYCMHNBSPHMFD-MRVPVSSYSA-N 1 1 170.256 0.991 10 30 ACEEMO C[C@@H](CC#N)[N@@H+](C)C(C)(C)CO 133454596 573403445 /nfs/dbraw/zinc/40/34/45/573403445.db2.gz NTYCMHNBSPHMFD-QMMMGPOBSA-N 1 1 170.256 0.991 10 30 ACEEMO N#C[C@H](C[NH3+])c1ccco1 258645762 573405347 /nfs/dbraw/zinc/40/53/47/573405347.db2.gz SMFMDHIJPDSWGR-LURJTMIESA-N 1 1 136.154 0.845 10 30 ACEEMO C=CCCN1C[C@@H](C)[NH2+]CC1=O 238389172 573405939 /nfs/dbraw/zinc/40/59/39/573405939.db2.gz GLXJSJGKPDOANX-MRVPVSSYSA-N 1 1 168.240 0.383 10 30 ACEEMO COC(=O)[C@@]1(C#N)CCC[NH2+]C1 238389989 573406065 /nfs/dbraw/zinc/40/60/65/573406065.db2.gz AXJJUMIOGJKWTA-MRVPVSSYSA-N 1 1 168.196 0.053 10 30 ACEEMO CCOC(=O)NCC[NH2+][C@@H](C)CC#N 308575718 573408044 /nfs/dbraw/zinc/40/80/44/573408044.db2.gz DJAAWFIOBGMRSL-QMMMGPOBSA-N 1 1 199.254 0.624 10 30 ACEEMO C[C@H]1OCC[C@@H]1[N@@H+](C)CCC=O 133524494 573414838 /nfs/dbraw/zinc/41/48/38/573414838.db2.gz AZKGIDREDXZZQG-BDAKNGLRSA-N 1 1 171.240 0.685 10 30 ACEEMO C#CCCC[C@@H]([NH3+])C(=O)OCC 146332076 573440304 /nfs/dbraw/zinc/44/03/04/573440304.db2.gz ZKVQZMUUOAKZEI-MRVPVSSYSA-N 1 1 169.224 0.680 10 30 ACEEMO CO[C@H](C=O)[C@H]1CCC[N@@H+](C)C1 257813464 573440449 /nfs/dbraw/zinc/44/04/49/573440449.db2.gz CBBYARDOIMQRDJ-DTWKUNHWSA-N 1 1 171.240 0.542 10 30 ACEEMO Cn1nc2c(c1C#N)CC[N@H+](C)C2 257813545 573440661 /nfs/dbraw/zinc/44/06/61/573440661.db2.gz CDJCKNFJQJIQFM-UHFFFAOYSA-N 1 1 176.223 0.280 10 30 ACEEMO C#CC[NH2+][C@@H](C)CN1CCCC1 50522126 573443146 /nfs/dbraw/zinc/44/31/46/573443146.db2.gz ULABTPOIKJPBDP-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO CC[N@H+](C)CC1(C#N)COC1 259103796 573445897 /nfs/dbraw/zinc/44/58/97/573445897.db2.gz XCTAWCYBLNPAPU-UHFFFAOYSA-N 1 1 154.213 0.478 10 30 ACEEMO CC[N@@H+](C)CC1(C#N)COC1 259103796 573445901 /nfs/dbraw/zinc/44/59/01/573445901.db2.gz XCTAWCYBLNPAPU-UHFFFAOYSA-N 1 1 154.213 0.478 10 30 ACEEMO C=C[C@H](CO)N[C@@H]1C[N@H+](CC)C[C@@H]1C 308591460 573454741 /nfs/dbraw/zinc/45/47/41/573454741.db2.gz KNAPOAZKLKWGCF-HBNTYKKESA-N 1 1 198.310 0.463 10 30 ACEEMO C=C[C@H](CO)N[C@@H]1C[N@@H+](CC)C[C@@H]1C 308591460 573454745 /nfs/dbraw/zinc/45/47/45/573454745.db2.gz KNAPOAZKLKWGCF-HBNTYKKESA-N 1 1 198.310 0.463 10 30 ACEEMO C[N@H+]1CCn2c(CC#N)ccc2C1 214113252 571716960 /nfs/dbraw/zinc/71/69/60/571716960.db2.gz RLHPZSDQDGNDGW-UHFFFAOYSA-N 1 1 175.235 1.000 10 30 ACEEMO N/C(C[N@@H+](CC1CC1)C1CC1)=N\O 70736594 571745716 /nfs/dbraw/zinc/74/57/16/571745716.db2.gz OCHDUEPILTYEOX-UHFFFAOYSA-N 1 1 183.255 0.607 10 30 ACEEMO CN[C@@H](C#N)C[N@H+]1CC[C@H](C2CC2)C1 400005699 571763672 /nfs/dbraw/zinc/76/36/72/571763672.db2.gz RECFJGZMDLTAIS-QWRGUYRKSA-N 1 1 193.294 0.830 10 30 ACEEMO C#CCON[C@@H](C)[C@@H]1CCC[N@@H+](C)C1 308589953 573455375 /nfs/dbraw/zinc/45/53/75/573455375.db2.gz UUTMIOKWNWNHFO-WDEREUQCSA-N 1 1 196.294 0.871 10 30 ACEEMO C[C@@H](C#N)C[NH2+]C[C@@H](O)C(F)F 235461708 571916750 /nfs/dbraw/zinc/91/67/50/571916750.db2.gz IZWAPFZRSSWJBL-NTSWFWBYSA-N 1 1 178.182 0.362 10 30 ACEEMO C=C(C(=O)OC)[C@@H]1CC[N@@H+](C)C1 258360616 573456814 /nfs/dbraw/zinc/45/68/14/573456814.db2.gz ZFNSBBYLWYYSQJ-MRVPVSSYSA-N 1 1 169.224 0.667 10 30 ACEEMO C=C[C@H](CO)N[C@@H]1C[N@H+](CC)C[C@H]1C 308591458 573457004 /nfs/dbraw/zinc/45/70/04/573457004.db2.gz KNAPOAZKLKWGCF-GMTAPVOTSA-N 1 1 198.310 0.463 10 30 ACEEMO C=C[C@H](CO)N[C@@H]1C[N@@H+](CC)C[C@H]1C 308591458 573457008 /nfs/dbraw/zinc/45/70/08/573457008.db2.gz KNAPOAZKLKWGCF-GMTAPVOTSA-N 1 1 198.310 0.463 10 30 ACEEMO C[N@H+]1CCC[C@H](CC#CC=O)C1 258034544 573465276 /nfs/dbraw/zinc/46/52/76/573465276.db2.gz CGCRRURPCNNOKL-JTQLQIEISA-N 1 1 165.236 0.921 10 30 ACEEMO C[C@H]([NH3+])c1nnc(CC#N)o1 83339557 573464981 /nfs/dbraw/zinc/46/49/81/573464981.db2.gz OHFOWMXDFCMGDY-BYPYZUCNSA-N 1 1 152.157 0.155 10 30 ACEEMO CC[C@@H]1CN(CC#CC[NH3+])CCS1 717441788 573464998 /nfs/dbraw/zinc/46/49/98/573464998.db2.gz DYDGPONNHUTHHC-SNVBAGLBSA-N 1 1 198.335 0.776 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CC(C)(C)C=O)C1 234822827 571972676 /nfs/dbraw/zinc/97/26/76/571972676.db2.gz VULVTUXWIZVTCI-SECBINFHSA-N 1 1 185.267 0.932 10 30 ACEEMO C[C@@H]1C(=O)ON=C1[C@@H]1CCCC[NH2+]1 107285382 573471900 /nfs/dbraw/zinc/47/19/00/573471900.db2.gz VZCMYUBISYIXGJ-BQBZGAKWSA-N 1 1 182.223 0.677 10 30 ACEEMO CC(C)(C)N[NH+]=Cc1cnc(N)nc1 308585518 573477699 /nfs/dbraw/zinc/47/76/99/573477699.db2.gz RRYSKGNCABASJJ-UHFFFAOYSA-N 1 1 193.254 0.781 10 30 ACEEMO N#Cc1onc2c1CC[NH2+]C2 24732459 571988589 /nfs/dbraw/zinc/98/85/89/571988589.db2.gz OQLLEUMDLBPKBX-UHFFFAOYSA-N 1 1 149.153 0.192 10 30 ACEEMO N#Cc1ccoc1C[NH3+] 236255681 573477889 /nfs/dbraw/zinc/47/78/89/573477889.db2.gz YTKGBQDTIWADMC-UHFFFAOYSA-N 1 1 122.127 0.610 10 30 ACEEMO CC(C)COC(=O)[C@H]([NH3+])CS 34140480 572002636 /nfs/dbraw/zinc/00/26/36/572002636.db2.gz PAZWHUZRXREQEM-ZCFIWIBFSA-N 1 1 177.269 0.443 10 30 ACEEMO CN[C@@](C#N)(C[NH+]1CCCC1)C1CC1 68898205 572000706 /nfs/dbraw/zinc/00/07/06/572000706.db2.gz BJWXXFKAAHHRSN-NSHDSACASA-N 1 1 193.294 0.974 10 30 ACEEMO C#CCC[C@@H](O)[C@@H]1CSCC[N@@H+]1C 234360730 572006669 /nfs/dbraw/zinc/00/66/69/572006669.db2.gz HTQVPKWERQWPHB-VHSXEESVSA-N 1 1 199.319 0.808 10 30 ACEEMO CO[C@@]1(C=O)CCC[N@@H+](C)CC1 257819504 573481729 /nfs/dbraw/zinc/48/17/29/573481729.db2.gz FHQPQLXEOXXNJA-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C[C@H](CC#N)[NH2+]C[C@H]1CN(C)CCO1 82403710 572024192 /nfs/dbraw/zinc/02/41/92/572024192.db2.gz PMAHIRNBYLRQJI-ZJUUUORDSA-N 1 1 197.282 0.209 10 30 ACEEMO C#CCN[C@]1(C#N)CCC[N@H+](C)CC1 83419643 573490563 /nfs/dbraw/zinc/49/05/63/573490563.db2.gz PAEVKLJUJMCCNP-LLVKDONJSA-N 1 1 191.278 0.587 10 30 ACEEMO C#CCC[N@H+](C)[C@@H](C)COC 82493885 572029349 /nfs/dbraw/zinc/02/93/49/572029349.db2.gz ZVPQWHREHDNGGK-VIFPVBQESA-N 1 1 155.241 0.976 10 30 ACEEMO C#CCN1CCC[N@H+](C)C[C@@H]1C 235608519 573492341 /nfs/dbraw/zinc/49/23/41/573492341.db2.gz JSHYGYJPOKNYRW-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+]1CCCN(C)C[C@@H]1C 235608519 573492347 /nfs/dbraw/zinc/49/23/47/573492347.db2.gz JSHYGYJPOKNYRW-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCCN(C)C[C@@H]1C 235608519 573492350 /nfs/dbraw/zinc/49/23/50/573492350.db2.gz JSHYGYJPOKNYRW-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO [NH3+][C@@H](C=O)c1ccc2oc(=O)[nH]c2c1 259472481 573492398 /nfs/dbraw/zinc/49/23/98/573492398.db2.gz RUPRFHPFMHWWDY-LURJTMIESA-N 1 1 192.174 0.320 10 30 ACEEMO C=CCN1C[C@@H](CCO)[N@H+](C)C[C@H]1C 219701555 572036062 /nfs/dbraw/zinc/03/60/62/572036062.db2.gz KICSXDVRAJNGTI-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@@H](CCO)N(C)C[C@H]1C 219701555 572036065 /nfs/dbraw/zinc/03/60/65/572036065.db2.gz KICSXDVRAJNGTI-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](CCO)N(C)C[C@H]1C 219701555 572036067 /nfs/dbraw/zinc/03/60/67/572036067.db2.gz KICSXDVRAJNGTI-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO [NH3+][C@@H](CS)c1nc(CC2CC2)no1 687701642 572041931 /nfs/dbraw/zinc/04/19/31/572041931.db2.gz WACXTGNJJQZNFA-LURJTMIESA-N 1 1 199.279 0.952 10 30 ACEEMO C=CC[NH2+]CCN[C@]1(C)CCO[C@@H]1C 235597758 572041932 /nfs/dbraw/zinc/04/19/32/572041932.db2.gz PEHMNWNTJZURRZ-GHMZBOCLSA-N 1 1 198.310 0.919 10 30 ACEEMO COC(C[NH2+]C[C@H](C)C#N)OC 82534751 572045130 /nfs/dbraw/zinc/04/51/30/572045130.db2.gz JIOJSYYCMGEKIU-SSDOTTSWSA-N 1 1 172.228 0.355 10 30 ACEEMO COC(=O)C#CC[C@H]1CCC[N@H+]1C 258040230 573493128 /nfs/dbraw/zinc/49/31/28/573493128.db2.gz CMMXFVMVDVSMDE-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO CN(C)CC[N@@H+](C)CCC=O 82542449 572055210 /nfs/dbraw/zinc/05/52/10/572055210.db2.gz JEIOMLKMUYMKCF-UHFFFAOYSA-N 1 1 158.245 0.069 10 30 ACEEMO CN(CCC=O)CC[NH+](C)C 82542449 572055212 /nfs/dbraw/zinc/05/52/12/572055212.db2.gz JEIOMLKMUYMKCF-UHFFFAOYSA-N 1 1 158.245 0.069 10 30 ACEEMO CC(C)[N@@H+](C)C[C@@H](C)/C(N)=N/O 36678126 572058474 /nfs/dbraw/zinc/05/84/74/572058474.db2.gz FWUIQAARAGXOJR-SSDOTTSWSA-N 1 1 173.260 0.709 10 30 ACEEMO N#C[C@]1([NH3+])CCCOCC1 83426093 573493567 /nfs/dbraw/zinc/49/35/67/573493567.db2.gz FKFKRVSZUUBNJS-ZETCQYMHSA-N 1 1 140.186 0.408 10 30 ACEEMO C=CCN(CCO)CCC(C)(C)[NH3+] 220149904 572111780 /nfs/dbraw/zinc/11/17/80/572111780.db2.gz HAYBCNQWYKSSRB-UHFFFAOYSA-N 1 1 186.299 0.594 10 30 ACEEMO C[C@H](C#N)CNC[C@@H]1CC[N@@H+](C)C1 37484964 572161114 /nfs/dbraw/zinc/16/11/14/572161114.db2.gz ICPJNTASBOTGLY-ZJUUUORDSA-N 1 1 181.283 0.687 10 30 ACEEMO C[N@H+]1CC[C@H](CNCCC#N)C1 37485038 572161165 /nfs/dbraw/zinc/16/11/65/572161165.db2.gz NCUQWTODAAIVTQ-SECBINFHSA-N 1 1 167.256 0.441 10 30 ACEEMO [NH3+][C@@H]1CCC2=NOC(=O)C2C1 107304255 573499190 /nfs/dbraw/zinc/49/91/90/573499190.db2.gz ZSTPPPJAKOTEGH-UHNVWZDZSA-N 1 1 154.169 0.027 10 30 ACEEMO C[N@H+]1CCCN2C[C@@H](C#N)CC[C@@H]2C1 259613247 573499300 /nfs/dbraw/zinc/49/93/00/573499300.db2.gz GUZUPAPXEXIURI-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO COC[C@H](C)C[N@@H+](C)CC[C@H]1CO1 308398038 573499377 /nfs/dbraw/zinc/49/93/77/573499377.db2.gz GOMNCLVAKJWMOP-ZJUUUORDSA-N 1 1 187.283 0.990 10 30 ACEEMO C=CC[N@H+](CC)Cn1cnnc1 308000951 572379713 /nfs/dbraw/zinc/37/97/13/572379713.db2.gz ZJRRRXNJAPWGFT-UHFFFAOYSA-N 1 1 166.228 0.744 10 30 ACEEMO C#CCN[C@H]1CCC[N@@H+](CC)C1 68991061 572387254 /nfs/dbraw/zinc/38/72/54/572387254.db2.gz CUCKXYGKZKTHSG-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCN[C@H]1CCC[N@H+](CC)C1 68991061 572387255 /nfs/dbraw/zinc/38/72/55/572387255.db2.gz CUCKXYGKZKTHSG-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[NH2+][C@@H](CN)CC(C)(C)C 83758831 572396200 /nfs/dbraw/zinc/39/62/00/572396200.db2.gz HWZZOFMQUUTSFA-SECBINFHSA-N 1 1 168.284 0.973 10 30 ACEEMO C=CC[N@H+]1[C@H]2CC(=O)C[C@@H]1[C@@H](O)C2 307182860 572396231 /nfs/dbraw/zinc/39/62/31/572396231.db2.gz OOTZQBWZAOJKRW-SFGNSQDASA-N 1 1 181.235 0.339 10 30 ACEEMO C#CC[NH2+][C@](C)(CN)CC(C)C 83758854 572396279 /nfs/dbraw/zinc/39/62/79/572396279.db2.gz DZGMUBUQOIFDIA-JTQLQIEISA-N 1 1 168.284 0.973 10 30 ACEEMO C[C@@H](C#N)NCC[C@H]1CC[N@@H+](C)C1 258711212 573507287 /nfs/dbraw/zinc/50/72/87/573507287.db2.gz FKWJHGYOAQVTBM-UWVGGRQHSA-N 1 1 181.283 0.830 10 30 ACEEMO C=CCC(=O)[C@H]1C[N@@H+]2CCCN1CC2 307335076 572438101 /nfs/dbraw/zinc/43/81/01/572438101.db2.gz GFKJEZNQWVZVBZ-SNVBAGLBSA-N 1 1 194.278 0.522 10 30 ACEEMO CN(C(=O)CCC#N)[C@H]1CC[N@@H+](C)C1 258725206 573512275 /nfs/dbraw/zinc/51/22/75/573512275.db2.gz QFOHZRPVWCOYMY-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO CCN1CCC[N@@H+](CC[C@H]2CO2)CC1 307774118 572494077 /nfs/dbraw/zinc/49/40/77/572494077.db2.gz MGSMPADZPGXMML-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO C[N@@H+](CC[C@H](N)C#N)CC1CC1 62435462 572498216 /nfs/dbraw/zinc/49/82/16/572498216.db2.gz LYJSZCMFCMWXLW-VIFPVBQESA-N 1 1 167.256 0.569 10 30 ACEEMO CC(=O)OC[C@@H]1C[N@@H+](C)C[C@H]1C#N 250759922 572532831 /nfs/dbraw/zinc/53/28/31/572532831.db2.gz QMBSGDQVUCYSRD-BDAKNGLRSA-N 1 1 182.223 0.251 10 30 ACEEMO CC(=O)OC[C@@H]1C[N@H+](C)C[C@H]1C#N 250759922 572532836 /nfs/dbraw/zinc/53/28/36/572532836.db2.gz QMBSGDQVUCYSRD-BDAKNGLRSA-N 1 1 182.223 0.251 10 30 ACEEMO CC(C)C[N@H+](C)C[C@@H](N)C#N 45308568 572524435 /nfs/dbraw/zinc/52/44/35/572524435.db2.gz XMZOJPHOUWQPGX-QMMMGPOBSA-N 1 1 155.245 0.425 10 30 ACEEMO CC(C)C[N@@H+](C)C[C@@H](N)C#N 45308568 572524438 /nfs/dbraw/zinc/52/44/38/572524438.db2.gz XMZOJPHOUWQPGX-QMMMGPOBSA-N 1 1 155.245 0.425 10 30 ACEEMO C[C@@H](C#N)c1nnc2n1CC[N@H+](C)C2 74272413 572524527 /nfs/dbraw/zinc/52/45/27/572524527.db2.gz FFKBPMQZJVEIQP-ZETCQYMHSA-N 1 1 191.238 0.351 10 30 ACEEMO CC#CC[C@@H](O)Cn1cc[nH+]c1C 307482878 572537206 /nfs/dbraw/zinc/53/72/06/572537206.db2.gz RVWUKIBGQBMTPR-SNVBAGLBSA-N 1 1 178.235 0.966 10 30 ACEEMO CC[N@H+]1CC[C@H](N2CC[C@H](C#N)C2)C1 259485240 573518693 /nfs/dbraw/zinc/51/86/93/573518693.db2.gz ZHXGHPWBEPGYSH-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO COc1cc([C@H]([NH3+])CC#N)c[nH]1 238423919 573518794 /nfs/dbraw/zinc/51/87/94/573518794.db2.gz XRVHSAVADMBSMX-SSDOTTSWSA-N 1 1 165.196 0.937 10 30 ACEEMO CC#CCC[N@H+]1C[C@@H](C)[C@H](CO)C1 306345187 572619091 /nfs/dbraw/zinc/61/90/91/572619091.db2.gz OAUXTHCDJWNHGD-MNOVXSKESA-N 1 1 181.279 0.960 10 30 ACEEMO CC(C)[N@H+]1C[C@H](C)N[C@H](CC#N)C1 251772177 572632971 /nfs/dbraw/zinc/63/29/71/572632971.db2.gz VHBWRTAEPAQMNQ-VHSXEESVSA-N 1 1 181.283 0.971 10 30 ACEEMO CC[N@H+]1CC[C@@H](N2CC[C@@H](C#N)C2)C1 259485244 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C#C[C@H](C)[NH2+][C@]1(CN)C[C@H](C)[C@@H]1C 306557792 572700501 /nfs/dbraw/zinc/70/05/01/572700501.db2.gz JJJLSNGWWYPUGK-NAKRPEOUSA-N 1 1 180.295 0.971 10 30 ACEEMO C[N@H+]1CCC[C@@H](CC#CCO)C1 258054108 573535783 /nfs/dbraw/zinc/53/57/83/573535783.db2.gz DIJNVMNSGILGLL-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C#CC[N@H+](CC)C[C@@H]1OCC[C@H]1C[NH3+] 715302137 573536556 /nfs/dbraw/zinc/53/65/56/573536556.db2.gz RHUCKBDVKBFVHL-QWRGUYRKSA-N 1 1 196.294 0.305 10 30 ACEEMO C=C(C)C(=O)[C@H]1C[N@@H+](C)CCN1C 86640753 573541657 /nfs/dbraw/zinc/54/16/57/573541657.db2.gz VUHNTBVKLRSDIV-SECBINFHSA-N 1 1 182.267 0.377 10 30 ACEEMO C=C(C)C(=O)[C@H]1C[N@H+](C)CCN1C 86640753 573541661 /nfs/dbraw/zinc/54/16/61/573541661.db2.gz VUHNTBVKLRSDIV-SECBINFHSA-N 1 1 182.267 0.377 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@@H]([NH3+])CCS)C1 259105202 573541677 /nfs/dbraw/zinc/54/16/77/573541677.db2.gz KCMMEJRIKBNOIC-IUCAKERBSA-N 1 1 188.340 0.975 10 30 ACEEMO CN1CCC[C@H]([C@@H]([NH3+])CCS)C1 259105202 573541681 /nfs/dbraw/zinc/54/16/81/573541681.db2.gz KCMMEJRIKBNOIC-IUCAKERBSA-N 1 1 188.340 0.975 10 30 ACEEMO C=C[C@H](CO)N[C@@H](C)C[C@H]1CCC[NH2+]1 717477207 573541736 /nfs/dbraw/zinc/54/17/36/573541736.db2.gz XJOIJROQEQYLSV-HBNTYKKESA-N 1 1 198.310 0.654 10 30 ACEEMO C=C(C)CC[N@H+](C)C(CO)CO 308112281 572751705 /nfs/dbraw/zinc/75/17/05/572751705.db2.gz KRPRAVDOXMBEAB-UHFFFAOYSA-N 1 1 173.256 0.238 10 30 ACEEMO CN(CC#N)CC[NH2+]Cc1ncco1 308627184 573545596 /nfs/dbraw/zinc/54/55/96/573545596.db2.gz XBNJVWJXBGMDFZ-UHFFFAOYSA-N 1 1 194.238 0.220 10 30 ACEEMO CC[C@H](CO)[NH2+][C@@H]1CCCO[C@H]1C#N 308626569 573545628 /nfs/dbraw/zinc/54/56/28/573545628.db2.gz WVMPHXFSUPGGMV-BBBLOLIVSA-N 1 1 198.266 0.418 10 30 ACEEMO C=C[C@H](CO)N[C@H](C)C[C@H]1CCC[NH2+]1 717477206 573545642 /nfs/dbraw/zinc/54/56/42/573545642.db2.gz XJOIJROQEQYLSV-GMTAPVOTSA-N 1 1 198.310 0.654 10 30 ACEEMO C=C[C@H](CO)N[C@H](C)C[C@@H]1CCC[NH2+]1 717477208 573545871 /nfs/dbraw/zinc/54/58/71/573545871.db2.gz XJOIJROQEQYLSV-MXWKQRLJSA-N 1 1 198.310 0.654 10 30 ACEEMO CC[C@H](C#N)[C@H](N)[C@@H]1CC[N@@H+](C)C1 259501444 573545956 /nfs/dbraw/zinc/54/59/56/573545956.db2.gz QYGPEEVJUKUZQZ-BBBLOLIVSA-N 1 1 181.283 0.815 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)c1cn(CC)cn1 393667133 573546061 /nfs/dbraw/zinc/54/60/61/573546061.db2.gz MPUNZZCCXPKEDF-QMMMGPOBSA-N 1 1 193.250 0.989 10 30 ACEEMO C[C@H]1[C@H](C#N)[C@@H](O)C[C@@H](C)[N@H+]1C 259504305 573549258 /nfs/dbraw/zinc/54/92/58/573549258.db2.gz BCCGFHYGNAOFQJ-XGEHTFHBSA-N 1 1 168.240 0.600 10 30 ACEEMO C[C@H]1[C@H](C#N)[C@@H](O)C[C@@H](C)[N@@H+]1C 259504305 573549262 /nfs/dbraw/zinc/54/92/62/573549262.db2.gz BCCGFHYGNAOFQJ-XGEHTFHBSA-N 1 1 168.240 0.600 10 30 ACEEMO CC[C@H]1C[C@@H](N(C)CC#CC[NH3+])CO1 717478269 573549295 /nfs/dbraw/zinc/54/92/95/573549295.db2.gz LQEOXGAEMMPOBM-MNOVXSKESA-N 1 1 196.294 0.448 10 30 ACEEMO C=CC[NH2+][C@@H](CN)CC(=O)NCCC 85625561 572777728 /nfs/dbraw/zinc/77/77/28/572777728.db2.gz GDTVZQAFGYPCJS-SECBINFHSA-N 1 1 199.298 0.006 10 30 ACEEMO CN(C(=O)C#N)[C@@H]1CCC[N@@H+](C)C1 258776393 573559660 /nfs/dbraw/zinc/55/96/60/573559660.db2.gz XZICVSYELGHJKT-MRVPVSSYSA-N 1 1 181.239 0.063 10 30 ACEEMO CN[C@H](S)[C@H]1CC[N@@H+](C)C1 259614369 573559688 /nfs/dbraw/zinc/55/96/88/573559688.db2.gz YPRKYKBFFUAOKR-NKWVEPMBSA-N 1 1 160.286 0.413 10 30 ACEEMO CN[C@@H](S)[C@@H]1CC[N@@H+](C)C1 259614372 573559804 /nfs/dbraw/zinc/55/98/04/573559804.db2.gz YPRKYKBFFUAOKR-RQJHMYQMSA-N 1 1 160.286 0.413 10 30 ACEEMO CNc1ccc(C=[NH+]N)cc1[N+](=O)[O-] 308620740 573559813 /nfs/dbraw/zinc/55/98/13/573559813.db2.gz SZYOMQFPOFSUOO-UHFFFAOYSA-N 1 1 194.194 0.929 10 30 ACEEMO C#CCN(CC)CC1(C[NH3+])CC1 130377132 573559874 /nfs/dbraw/zinc/55/98/74/573559874.db2.gz UXKPLAQWIFDDFN-UHFFFAOYSA-N 1 1 166.268 0.680 10 30 ACEEMO C=C[C@@H](O)[C@H](CO)Cc1c[nH+]cn1C 238531135 572785546 /nfs/dbraw/zinc/78/55/46/572785546.db2.gz JEQROUKUJOXLCM-WCBMZHEXSA-N 1 1 196.250 0.118 10 30 ACEEMO N#CC[C@H]1NCC[N@H+]2CCC[C@H]12 259509499 573559912 /nfs/dbraw/zinc/55/99/12/573559912.db2.gz BSPAAJTYDOQUAQ-RKDXNWHRSA-N 1 1 165.240 0.336 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CC#CC 306862246 572787162 /nfs/dbraw/zinc/78/71/62/572787162.db2.gz IDJAVTSUYGBQOW-VIFPVBQESA-N 1 1 135.210 0.963 10 30 ACEEMO C#CCNC(=O)C[N@H+]1CCCC(=C)C1 688690239 572795243 /nfs/dbraw/zinc/79/52/43/572795243.db2.gz PLHZJEGBJBLEJM-UHFFFAOYSA-N 1 1 192.262 0.388 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CCCC(=C)C1 688690239 572795246 /nfs/dbraw/zinc/79/52/46/572795246.db2.gz PLHZJEGBJBLEJM-UHFFFAOYSA-N 1 1 192.262 0.388 10 30 ACEEMO CN(C(=O)C#N)[C@H]1CCC[N@@H+](C)C1 258776396 573561272 /nfs/dbraw/zinc/56/12/72/573561272.db2.gz XZICVSYELGHJKT-QMMMGPOBSA-N 1 1 181.239 0.063 10 30 ACEEMO C[N@H+]1CC[C@H](NC(C)(C)C#N)C1 258776997 573561370 /nfs/dbraw/zinc/56/13/70/573561370.db2.gz KXLKRQBAZGYVBE-QMMMGPOBSA-N 1 1 167.256 0.582 10 30 ACEEMO C=C1CN(C(C)=O)C[C@H]2CCC[N@@H+]12 306910850 572839807 /nfs/dbraw/zinc/83/98/07/572839807.db2.gz JJVZOEJVNQLKPX-SNVBAGLBSA-N 1 1 180.251 0.827 10 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LHDKABRLBYVBEK-UHFFFAOYSA-N 1 1 159.229 0.278 10 30 ACEEMO N#CCC[NH2+]CCC(=O)NC1CC1 86275881 572903704 /nfs/dbraw/zinc/90/37/04/572903704.db2.gz PVOOZJUMKYRDBC-UHFFFAOYSA-N 1 1 181.239 0.158 10 30 ACEEMO OC[C@@H]1CCCC[N@H+]1CC[C@@H]1CO1 308178563 572903833 /nfs/dbraw/zinc/90/38/33/572903833.db2.gz BPGGZTSMCSEYJU-VHSXEESVSA-N 1 1 185.267 0.622 10 30 ACEEMO C#CC[N@H+]1CCC[C@H]1C=O 224352203 573573010 /nfs/dbraw/zinc/57/30/10/573573010.db2.gz YUFLMAJSJALORQ-QMMMGPOBSA-N 1 1 137.182 0.283 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1C=O 224352203 573573016 /nfs/dbraw/zinc/57/30/16/573573016.db2.gz YUFLMAJSJALORQ-QMMMGPOBSA-N 1 1 137.182 0.283 10 30 ACEEMO N#Cc1cc([C@@H](O)C[NH3+])cc(F)c1O 258211903 572999814 /nfs/dbraw/zinc/99/98/14/572999814.db2.gz ZMCYOLONQKCDEU-QMMMGPOBSA-N 1 1 196.181 0.395 10 30 ACEEMO N#Cc1cc([C@H](O)C[NH3+])cc(F)c1O 258211900 573000149 /nfs/dbraw/zinc/00/01/49/573000149.db2.gz ZMCYOLONQKCDEU-MRVPVSSYSA-N 1 1 196.181 0.395 10 30 ACEEMO C[C@H](O)C[C@H]1CCC[N@H+]1C[C@@H]1CO1 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AOIQQYALBNNWCQ-SSDOTTSWSA-N 1 1 176.223 0.764 10 30 ACEEMO CO[C@H](C)C[N@@H+](C)CC[C@@](C)(N)C#N 308479206 573030042 /nfs/dbraw/zinc/03/00/42/573030042.db2.gz GBBPVTUSQKEXKO-NXEZZACHSA-N 1 1 199.298 0.584 10 30 ACEEMO CO[C@@H](C)C[N@@H+](C)CC[C@@](C)(N)C#N 308479208 573030078 /nfs/dbraw/zinc/03/00/78/573030078.db2.gz GBBPVTUSQKEXKO-VHSXEESVSA-N 1 1 199.298 0.584 10 30 ACEEMO CO[C@@H](C)C[N@@H+](C)CC[C@](C)(N)C#N 308479207 573030104 /nfs/dbraw/zinc/03/01/04/573030104.db2.gz GBBPVTUSQKEXKO-UWVGGRQHSA-N 1 1 199.298 0.584 10 30 ACEEMO CO[C@H](C)C[N@@H+](C)CC[C@](C)(N)C#N 308479209 573030254 /nfs/dbraw/zinc/03/02/54/573030254.db2.gz GBBPVTUSQKEXKO-ZJUUUORDSA-N 1 1 199.298 0.584 10 30 ACEEMO CC1(C)[NH2+][C@H](/C=N/O)CO1 238260299 573051715 /nfs/dbraw/zinc/05/17/15/573051715.db2.gz OBFQHOJCOPYDSC-ORBGIKNASA-N 1 1 144.174 0.171 10 30 ACEEMO N#Cc1cc(C[NH3+])cc(F)c1O 257938065 573051778 /nfs/dbraw/zinc/05/17/78/573051778.db2.gz COULWJCKGRTQMA-UHFFFAOYSA-N 1 1 166.155 0.862 10 30 ACEEMO 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BDGDWPUUORVWFI-HTQZYQBOSA-N 1 1 154.213 0.355 10 30 ACEEMO C[N@H+]1CCC[C@@H](O)[C@H]1CC#N 259469751 573484358 /nfs/dbraw/zinc/48/43/58/573484358.db2.gz BDGDWPUUORVWFI-HTQZYQBOSA-N 1 1 154.213 0.355 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H]1C=O 211860838 573502947 /nfs/dbraw/zinc/50/29/47/573502947.db2.gz BXEJYRJGAHRZNC-SECBINFHSA-N 1 1 151.209 0.673 10 30 ACEEMO [NH3+][C@@H](c1ccccc1)c1cc(=O)o[nH]1 107320909 573503553 /nfs/dbraw/zinc/50/35/53/573503553.db2.gz KZFOFHTXIBYHSD-JTQLQIEISA-N 1 1 190.202 0.989 10 30 ACEEMO CCC[C@@H](C(=O)OCC#N)[NH+](C)C 308396150 573504927 /nfs/dbraw/zinc/50/49/27/573504927.db2.gz DGLXKYBHNIZDHR-QMMMGPOBSA-N 1 1 184.239 0.783 10 30 ACEEMO C=C(CO)C[C@H]1CC[N@H+](C)C1 258049072 573505016 /nfs/dbraw/zinc/50/50/16/573505016.db2.gz CZEZQONSSUSVSG-SECBINFHSA-N 1 1 155.241 0.877 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@H](N)CC#N)C1 259109805 573505250 /nfs/dbraw/zinc/50/52/50/573505250.db2.gz QWONYVMUNBCFBR-DTWKUNHWSA-N 1 1 167.256 0.569 10 30 ACEEMO 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573542213 /nfs/dbraw/zinc/54/22/13/573542213.db2.gz XJOIJROQEQYLSV-AXFHLTTASA-N 1 1 198.310 0.654 10 30 ACEEMO CC[C@H](CO)[NH2+][C@H]1CCCO[C@H]1C#N 308626575 573544943 /nfs/dbraw/zinc/54/49/43/573544943.db2.gz WVMPHXFSUPGGMV-UTLUCORTSA-N 1 1 198.266 0.418 10 30 ACEEMO C[N@H+]1CC[C@@H](CCNC(=O)CC#N)C1 258767584 573544797 /nfs/dbraw/zinc/54/47/97/573544797.db2.gz WNWXXFWLTRVUPM-SECBINFHSA-N 1 1 195.266 0.358 10 30 ACEEMO CC[N@H+]1CCC[C@@H]([C@@H](C=O)OC)C1 257830243 573556407 /nfs/dbraw/zinc/55/64/07/573556407.db2.gz JEMLNOQTYNMUCF-NXEZZACHSA-N 1 1 185.267 0.932 10 30 ACEEMO C[N@H+]1CCCC[C@@H]([C@H](N)C#N)C1 259507600 573555674 /nfs/dbraw/zinc/55/56/74/573555674.db2.gz BNIQZTISZYXSMK-RKDXNWHRSA-N 1 1 167.256 0.569 10 30 ACEEMO N#CC1([C@@H]([NH3+])c2cc[nH]c2)COC1 259508454 573555734 /nfs/dbraw/zinc/55/57/34/573555734.db2.gz RKWWAHWFARRKPR-QMMMGPOBSA-N 1 1 177.207 0.555 10 30 ACEEMO CC[N@H+]1CCC[C@@H]([C@H](C=O)OC)C1 257830249 573555769 /nfs/dbraw/zinc/55/57/69/573555769.db2.gz 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/nfs/dbraw/zinc/56/71/32/573567132.db2.gz UTLYLJWIMNEGTL-ZETCQYMHSA-N 1 1 124.187 0.994 10 30 ACEEMO C[N@H+]1CCC[C@@H](CCNCC#N)C1 258790142 573575361 /nfs/dbraw/zinc/57/53/61/573575361.db2.gz MDEDAFWWUJZRJU-JTQLQIEISA-N 1 1 181.283 0.831 10 30 ACEEMO COCC[NH+](CCOC)[C@@H](C)C=O 78508274 573588919 /nfs/dbraw/zinc/58/89/19/573588919.db2.gz TXZUVZLIQRWKSM-VIFPVBQESA-N 1 1 189.255 0.169 10 30 ACEEMO C#C[C@@H](COC)[NH2+]Cc1cncnc1 308632703 573593257 /nfs/dbraw/zinc/59/32/57/573593257.db2.gz ZQSBGHZTZWFVCL-JTQLQIEISA-N 1 1 191.234 0.214 10 30 ACEEMO C[C@@H](O)[C@H]([NH3+])c1ccc(C#N)cc1O 238455205 573593289 /nfs/dbraw/zinc/59/32/89/573593289.db2.gz IGJMWNUNRFPASL-LDWIPMOCSA-N 1 1 192.218 0.644 10 30 ACEEMO Cc1ncc([C@@H](O)[C@@H]([NH3+])CC#N)s1 259520789 573599533 /nfs/dbraw/zinc/59/95/33/573599533.db2.gz AWPGIVLPHRTRCY-XPUUQOCRSA-N 1 1 197.263 0.726 10 30 ACEEMO C=CCO[C@@H]1CC[N@H+](CCCO)C1 308406333 573614632 /nfs/dbraw/zinc/61/46/32/573614632.db2.gz MEXXAZKLYKUBSU-SNVBAGLBSA-N 1 1 185.267 0.646 10 30 ACEEMO N#C[C@@H]1CCC[N@H+](CCO)CC1 107457162 573614633 /nfs/dbraw/zinc/61/46/33/573614633.db2.gz RBRNXGHATAOGNT-SECBINFHSA-N 1 1 168.240 0.604 10 30 ACEEMO N#CC[C@H]1CC[N@H+](CCO)C1 107455445 573614654 /nfs/dbraw/zinc/61/46/54/573614654.db2.gz PHUVOPHOBGDKKQ-QMMMGPOBSA-N 1 1 154.213 0.214 10 30 ACEEMO N#C[C@@H]1C[NH2+]CC[C@H]1N1CCCCC1 259529839 573615732 /nfs/dbraw/zinc/61/57/32/573615732.db2.gz BPHNVUJRIUTFRB-GHMZBOCLSA-N 1 1 193.294 0.974 10 30 ACEEMO N#C[C@H]1C[NH2+]CC[C@@H]1N1CCCCC1 259529843 573616663 /nfs/dbraw/zinc/61/66/63/573616663.db2.gz BPHNVUJRIUTFRB-QWRGUYRKSA-N 1 1 193.294 0.974 10 30 ACEEMO N#C[C@H]1C[NH2+]CC[C@H]1N1CCCCC1 259529844 573616952 /nfs/dbraw/zinc/61/69/52/573616952.db2.gz BPHNVUJRIUTFRB-WDEREUQCSA-N 1 1 193.294 0.974 10 30 ACEEMO C[C@H](C#N)[C@H](C)[NH2+]C[C@@H]1CNC(=O)O1 308644840 573621491 /nfs/dbraw/zinc/62/14/91/573621491.db2.gz GZNXIZNOWQGBDH-GJMOJQLCSA-N 1 1 197.238 0.233 10 30 ACEEMO C[N@H+]1CCC[C@H](O)[C@@H]1CCC#N 259530827 573622128 /nfs/dbraw/zinc/62/21/28/573622128.db2.gz FGVWYXSUDUVBLK-IUCAKERBSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H](C#N)CN[C@H]1C[C@@H](C)[N@@H+](C)C1 126676321 573625823 /nfs/dbraw/zinc/62/58/23/573625823.db2.gz HXJDPPBQKOHJKK-AEJSXWLSSA-N 1 1 181.283 0.828 10 30 ACEEMO C[C@]1(C#N)C[NH2+]CCS1 238454165 573627344 /nfs/dbraw/zinc/62/73/44/573627344.db2.gz AGVVKLRGVQMTCJ-LURJTMIESA-N 1 1 142.227 0.605 10 30 ACEEMO C[C@@H](C#N)N[C@H]1CCC[N@@H+](C)C1 258824396 573628692 /nfs/dbraw/zinc/62/86/92/573628692.db2.gz PKABLSGINPPSFI-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C=CCC[N@H+](C)C[C@H]1CNCCO1 126684310 573629759 /nfs/dbraw/zinc/62/97/59/573629759.db2.gz IAUPNAKCCZFMFX-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO C=CCOC(=O)[C@H]([NH3+])CCC 223274151 573631942 /nfs/dbraw/zinc/63/19/42/573631942.db2.gz YDEPZBOTBLVYPA-SSDOTTSWSA-N 1 1 157.213 0.843 10 30 ACEEMO Cc1cscc1C(N)=[NH+]N 86816931 573634759 /nfs/dbraw/zinc/63/47/59/573634759.db2.gz YJLBITUYTGABPH-UHFFFAOYSA-N 1 1 155.226 0.636 10 30 ACEEMO COCC[N@H+](CCC#N)CC[C@H]1CO1 308652100 573640545 /nfs/dbraw/zinc/64/05/45/573640545.db2.gz KUYUZQSBKGWZOA-JTQLQIEISA-N 1 1 198.266 0.637 10 30 ACEEMO COCC[N@@H+](CCC#N)CC[C@H]1CO1 308652100 573640550 /nfs/dbraw/zinc/64/05/50/573640550.db2.gz KUYUZQSBKGWZOA-JTQLQIEISA-N 1 1 198.266 0.637 10 30 ACEEMO C[N@H+]1CCC[C@@H](C(=O)[C@@H]2CO2)C1 259150022 573643575 /nfs/dbraw/zinc/64/35/75/573643575.db2.gz KJKITZLWBGPLCP-SFYZADRCSA-N 1 1 169.224 0.296 10 30 ACEEMO C[N@H+]1CCC[C@H](C(=O)[C@H]2CO2)C1 259150021 573643159 /nfs/dbraw/zinc/64/31/59/573643159.db2.gz KJKITZLWBGPLCP-JGVFFNPUSA-N 1 1 169.224 0.296 10 30 ACEEMO C[C@H](O)[C@@H]([NH3+])c1ccc(C#N)cc1O 238464092 573647462 /nfs/dbraw/zinc/64/74/62/573647462.db2.gz IGJMWNUNRFPASL-QUBYGPBYSA-N 1 1 192.218 0.644 10 30 ACEEMO C=C[C@H](COC)[NH2+]Cc1cnc(N)o1 308658165 573648855 /nfs/dbraw/zinc/64/88/55/573648855.db2.gz OXYNRPWSBNKZMO-SSDOTTSWSA-N 1 1 197.238 0.547 10 30 ACEEMO C[N@H+]1CCC[C@@H](C(=O)[C@H]2CO2)C1 259150019 573649048 /nfs/dbraw/zinc/64/90/48/573649048.db2.gz KJKITZLWBGPLCP-HTQZYQBOSA-N 1 1 169.224 0.296 10 30 ACEEMO C[N@H+]1CC[C@H]2CC[C@H](C#N)CN2CC1 259540582 573649226 /nfs/dbraw/zinc/64/92/26/573649226.db2.gz CMOXGFUOIYCXGL-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C[NH2+][C@H](CS)[C@@H]1CCN(C)C1 259151721 573652101 /nfs/dbraw/zinc/65/21/01/573652101.db2.gz NAIHRVHUJOKIPN-HTQZYQBOSA-N 1 1 174.313 0.456 10 30 ACEEMO CCO[C@]1(C=O)CC[N@@H+](C)C1 258508615 573653339 /nfs/dbraw/zinc/65/33/39/573653339.db2.gz LBYOREIFUUDUQO-MRVPVSSYSA-N 1 1 157.213 0.296 10 30 ACEEMO C[NH2+][C@@H](CS)[C@@H]1CCN(C)C1 259151730 573654934 /nfs/dbraw/zinc/65/49/34/573654934.db2.gz NAIHRVHUJOKIPN-SFYZADRCSA-N 1 1 174.313 0.456 10 30 ACEEMO CN(C)[C@@H](C=O)[C@H]1CC[N@@H+](C)C1 259543432 573655159 /nfs/dbraw/zinc/65/51/59/573655159.db2.gz NWXZIZWLHSSMGB-IUCAKERBSA-N 1 1 170.256 0.067 10 30 ACEEMO CC[N@H+]1CC[C@@H](N(C)CC#N)C1 258506338 573657494 /nfs/dbraw/zinc/65/74/94/573657494.db2.gz DTQOLOOAYPTKIC-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO CCn1nc(C#N)c2c1C[N@@H+](C)CC2 257842188 573658585 /nfs/dbraw/zinc/65/85/85/573658585.db2.gz MPDWMXBRPAFVMG-UHFFFAOYSA-N 1 1 190.250 0.763 10 30 ACEEMO Cn1cnc2c1CC[NH2+][C@H]2CCC#N 259544267 573658629 /nfs/dbraw/zinc/65/86/29/573658629.db2.gz CVWULGQBZFUWNS-QMMMGPOBSA-N 1 1 190.250 0.911 10 30 ACEEMO C[NH+](C)Cc1ncn2c1[C@H](C#N)CC2 259544232 573659612 /nfs/dbraw/zinc/65/96/12/573659612.db2.gz CVMIAIXWEDVDGX-QMMMGPOBSA-N 1 1 190.250 0.956 10 30 ACEEMO C[NH+](C)Cc1ncn2c1[C@@H](C#N)CC2 259544228 573663157 /nfs/dbraw/zinc/66/31/57/573663157.db2.gz CVMIAIXWEDVDGX-MRVPVSSYSA-N 1 1 190.250 0.956 10 30 ACEEMO C[N@@H+]1CCc2c(C#N)ccnc2C1 259546536 573667110 /nfs/dbraw/zinc/66/71/10/573667110.db2.gz BGCGYTHMKBURBV-UHFFFAOYSA-N 1 1 173.219 0.941 10 30 ACEEMO C[N@H+]1CCc2c(C#N)ccnc2C1 259546536 573667121 /nfs/dbraw/zinc/66/71/21/573667121.db2.gz BGCGYTHMKBURBV-UHFFFAOYSA-N 1 1 173.219 0.941 10 30 ACEEMO C#C[C@H](CC)N[C@@H](C)C1C[NH2+]C1 686248475 573668122 /nfs/dbraw/zinc/66/81/22/573668122.db2.gz RXGPTSHLJDIANT-WCBMZHEXSA-N 1 1 166.268 0.596 10 30 ACEEMO SCN1CC[N@H+]2CCC[C@H]2C1 259155277 573675554 /nfs/dbraw/zinc/67/55/54/573675554.db2.gz JSAFKUIPCGPXKW-QMMMGPOBSA-N 1 1 172.297 0.654 10 30 ACEEMO C[N@H+]1CC[C@@H]2C[C@@H](C#N)N[C@@H]2C1 259548703 573676059 /nfs/dbraw/zinc/67/60/59/573676059.db2.gz BNZUUAVPCOOEAW-HRDYMLBCSA-N 1 1 165.240 0.192 10 30 ACEEMO C[C@H]1CN(CCCC#N)CC[C@@H]1[NH3+] 86886851 573676134 /nfs/dbraw/zinc/67/61/34/573676134.db2.gz WCZGCHUQSXIGDX-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1CN(CCCC#N)CC[C@@H]1[NH3+] 86886846 573678589 /nfs/dbraw/zinc/67/85/89/573678589.db2.gz WCZGCHUQSXIGDX-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[N@H+]1CC[C@@H](c2c[nH]c(C#N)n2)C1 259157208 573679095 /nfs/dbraw/zinc/67/90/95/573679095.db2.gz TWZOQCAEVRTUDY-SSDOTTSWSA-N 1 1 176.223 0.700 10 30 ACEEMO N#C[C@@H]1CCCc2nc3c(n21)C[NH2+]C3 259548925 573679203 /nfs/dbraw/zinc/67/92/03/573679203.db2.gz CTJKSPHDKUDOHS-ZETCQYMHSA-N 1 1 188.234 0.887 10 30 ACEEMO C[N@H+]1CC[C@@H](c2nc(CC=O)co2)C1 258090259 573679254 /nfs/dbraw/zinc/67/92/54/573679254.db2.gz MWWFUTDHMMOTBL-MRVPVSSYSA-N 1 1 194.234 0.835 10 30 ACEEMO C#C[C@H]([NH2+][C@@H](C)CC#N)[C@H]1CCOC1 308671000 573685459 /nfs/dbraw/zinc/68/54/59/573685459.db2.gz VCLABMPQEUHRQK-DCAQKATOSA-N 1 1 192.262 0.916 10 30 ACEEMO C[N@H+]1CC[C@H](c2ccnc(C#N)n2)C1 259165582 573691892 /nfs/dbraw/zinc/69/18/92/573691892.db2.gz SZJFXQPPGFPWLJ-QMMMGPOBSA-N 1 1 188.234 0.767 10 30 ACEEMO CN1CC[NH+](C2(C=O)CCCC2)CC1 258085079 573692316 /nfs/dbraw/zinc/69/23/16/573692316.db2.gz MQQADOCNMBVIDB-UHFFFAOYSA-N 1 1 196.294 0.746 10 30 ACEEMO C[N@@H+](CS)C1CCOCC1 258883560 573692350 /nfs/dbraw/zinc/69/23/50/573692350.db2.gz IKGNKRWQLIOGMA-UHFFFAOYSA-N 1 1 161.270 0.985 10 30 ACEEMO C#CCC[NH2+]CC(F)F 69769951 573693048 /nfs/dbraw/zinc/69/30/48/573693048.db2.gz MXSGCZDMRPIDJM-UHFFFAOYSA-N 1 1 133.141 0.864 10 30 ACEEMO CN1CCC([NH2+]CS)CC1 258881266 573693257 /nfs/dbraw/zinc/69/32/57/573693257.db2.gz IAQHRUFRTYJFHF-UHFFFAOYSA-N 1 1 160.286 0.558 10 30 ACEEMO C[N@H+]1CC[C@H](C2(CS)COC2)C1 259165599 573694780 /nfs/dbraw/zinc/69/47/80/573694780.db2.gz IWZPHNYGPRZTCN-QMMMGPOBSA-N 1 1 187.308 0.885 10 30 ACEEMO C[N@H+]1CC[C@@H](C2(CS)COC2)C1 259165595 573694949 /nfs/dbraw/zinc/69/49/49/573694949.db2.gz IWZPHNYGPRZTCN-MRVPVSSYSA-N 1 1 187.308 0.885 10 30 ACEEMO CN[C@H]([C@@H]1CC[N@@H+](C)C1)C1(C#N)CC1 259168930 573696826 /nfs/dbraw/zinc/69/68/26/573696826.db2.gz DFAPPWJWCIGLEP-NXEZZACHSA-N 1 1 193.294 0.830 10 30 ACEEMO O=CCCN1CC[N@H+]2CCC[C@H]2C1 86933048 573696447 /nfs/dbraw/zinc/69/64/47/573696447.db2.gz FLHWTJZVJFHENS-JTQLQIEISA-N 1 1 182.267 0.355 10 30 ACEEMO CN[C@H]([C@H]1CC[N@@H+](C)C1)C1(C#N)CC1 259168940 573696453 /nfs/dbraw/zinc/69/64/53/573696453.db2.gz DFAPPWJWCIGLEP-VHSXEESVSA-N 1 1 193.294 0.830 10 30 ACEEMO COCc1onc(C[NH3+])c1C#N 259558444 573702709 /nfs/dbraw/zinc/70/27/09/573702709.db2.gz CEWDHXGRXCNLCX-UHFFFAOYSA-N 1 1 167.168 0.151 10 30 ACEEMO C#CC[N@@H+](CC)C[C@H](O)C(F)(F)F 308422424 573702764 /nfs/dbraw/zinc/70/27/64/573702764.db2.gz PDOMGOLTXLJGJC-ZETCQYMHSA-N 1 1 195.184 0.865 10 30 ACEEMO C#CC[N@H+](CC)C[C@H](O)C(F)(F)F 308422424 573702778 /nfs/dbraw/zinc/70/27/78/573702778.db2.gz PDOMGOLTXLJGJC-ZETCQYMHSA-N 1 1 195.184 0.865 10 30 ACEEMO C[C@@H]1CC[NH2+][C@H]1C#N 259558817 573703782 /nfs/dbraw/zinc/70/37/82/573703782.db2.gz IDYAGZGXYDHDBV-RITPCOANSA-N 1 1 110.160 0.508 10 30 ACEEMO CC#CCNC1CC[NH+](CCO)CC1 308682450 573703978 /nfs/dbraw/zinc/70/39/78/573703978.db2.gz YAGRHQYMXLNCFC-UHFFFAOYSA-N 1 1 196.294 0.056 10 30 ACEEMO C[C@@H]1CC[NH2+][C@@H]1C#N 259558814 573704040 /nfs/dbraw/zinc/70/40/40/573704040.db2.gz IDYAGZGXYDHDBV-PHDIDXHHSA-N 1 1 110.160 0.508 10 30 ACEEMO C[C@H]1CC[NH2+][C@@H]1C#N 259558813 573705840 /nfs/dbraw/zinc/70/58/40/573705840.db2.gz IDYAGZGXYDHDBV-NTSWFWBYSA-N 1 1 110.160 0.508 10 30 ACEEMO CC1C[NH+](CC=O)C1 108279826 573713713 /nfs/dbraw/zinc/71/37/13/573713713.db2.gz NDUWVECDFPZUPJ-UHFFFAOYSA-N 1 1 113.160 0.137 10 30 ACEEMO C[C@H](CC#N)[NH+]1CCC1 108280077 573713783 /nfs/dbraw/zinc/71/37/83/573713783.db2.gz JZUGBSDFPHOFQT-SSDOTTSWSA-N 1 1 124.187 0.994 10 30 ACEEMO CC[N@H+]1CC[C@H]([C@H](O)CS)C1 258105489 573721123 /nfs/dbraw/zinc/72/11/23/573721123.db2.gz KNFODHUDLGLSDS-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO CC[N@H+]1CC[C@@H]([C@@H](O)CS)C1 258105491 573723382 /nfs/dbraw/zinc/72/33/82/573723382.db2.gz KNFODHUDLGLSDS-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO C=C(C)C(=O)C=C=[NH2+] 238059656 573725561 /nfs/dbraw/zinc/72/55/61/573725561.db2.gz XEHNRJBYGVLCIB-UHFFFAOYSA-N 1 1 109.128 0.936 10 30 ACEEMO N#Cc1cc([C@H]([NH3+])CO)cc(F)c1O 258108672 573725598 /nfs/dbraw/zinc/72/55/98/573725598.db2.gz PKOFPRNEKNIVMP-MRVPVSSYSA-N 1 1 196.181 0.395 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](CO)CS)C1 258107857 573727708 /nfs/dbraw/zinc/72/77/08/573727708.db2.gz KSHQDMHCMFWYKS-SFYZADRCSA-N 1 1 175.297 0.476 10 30 ACEEMO Cc1[nH]c(C#N)nc1[C@@H]1CC[NH2+]C1 238488399 573727754 /nfs/dbraw/zinc/72/77/54/573727754.db2.gz CHJUERRAHOWQAN-SSDOTTSWSA-N 1 1 176.223 0.667 10 30 ACEEMO C#CCN(CC)[C@@H](C)CC[NH3+] 130911681 573727881 /nfs/dbraw/zinc/72/78/81/573727881.db2.gz DINGWQAHZXUFFY-VIFPVBQESA-N 1 1 154.257 0.679 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](CO)CS)C1 258107848 573728010 /nfs/dbraw/zinc/72/80/10/573728010.db2.gz KSHQDMHCMFWYKS-HTQZYQBOSA-N 1 1 175.297 0.476 10 30 ACEEMO CC[C@H](C#N)SC(=N)NC(N)=[NH2+] 215754585 573730757 /nfs/dbraw/zinc/73/07/57/573730757.db2.gz AUHYGZYDABMZLC-SCSAIBSYSA-N 1 1 185.256 0.230 10 30 ACEEMO CC[N@H+]1CC[C@@H](C#CCO)C1 258111872 573730983 /nfs/dbraw/zinc/73/09/83/573730983.db2.gz HVDAHCBKSYEJJT-SECBINFHSA-N 1 1 153.225 0.324 10 30 ACEEMO C#CCN(CC)[C@H](C)CC[NH2+]C 130905178 573730994 /nfs/dbraw/zinc/73/09/94/573730994.db2.gz VPCVNXKWGPZZEC-SNVBAGLBSA-N 1 1 168.284 0.940 10 30 ACEEMO C[C@H]1CCCC[N@H+]1CC#CC[NH3+] 238489086 573736288 /nfs/dbraw/zinc/73/62/88/573736288.db2.gz MJEHSINFXKDVBM-JTQLQIEISA-N 1 1 166.268 0.823 10 30 ACEEMO CC[N@H+]1CC[C@H](C#CCO)C1 258114017 573738653 /nfs/dbraw/zinc/73/86/53/573738653.db2.gz HVDAHCBKSYEJJT-VIFPVBQESA-N 1 1 153.225 0.324 10 30 ACEEMO C=C[C@H](C)[N@@H+](C)C[C@@H]1CNCCO1 126908017 573742461 /nfs/dbraw/zinc/74/24/61/573742461.db2.gz ACLBDLCNMDNVLS-UWVGGRQHSA-N 1 1 184.283 0.481 10 30 ACEEMO CC[C@@H](C)CSC(=N)NC(N)=[NH2+] 215782256 573742642 /nfs/dbraw/zinc/74/26/42/573742642.db2.gz VWKJBSJBRICOFZ-RXMQYKEDSA-N 1 1 188.300 0.974 10 30 ACEEMO C[C@@H]1CN(C(=O)CS)CC[N@@H+]1C 84004992 573742686 /nfs/dbraw/zinc/74/26/86/573742686.db2.gz XZNPIMUYPYXDHU-SSDOTTSWSA-N 1 1 188.296 0.079 10 30 ACEEMO C[C@@H]1CN(C(=O)CS)CC[N@H+]1C 84004992 573742691 /nfs/dbraw/zinc/74/26/91/573742691.db2.gz XZNPIMUYPYXDHU-SSDOTTSWSA-N 1 1 188.296 0.079 10 30 ACEEMO C=CC[N@H+]1CCC[C@@H]1C=O 238066063 573750163 /nfs/dbraw/zinc/75/01/63/573750163.db2.gz JFCXJZKGCAXIBY-MRVPVSSYSA-N 1 1 139.198 0.836 10 30 ACEEMO C[N@H+]1CCC[C@H](C2(C#N)COC2)C1 259175203 573750360 /nfs/dbraw/zinc/75/03/60/573750360.db2.gz JQDKGTIKZKKNRH-VIFPVBQESA-N 1 1 180.251 0.868 10 30 ACEEMO C[C@@H]1CC[C@@H](C)[N@@H+](C/C(N)=N/O)C1 84050857 573753599 /nfs/dbraw/zinc/75/35/99/573753599.db2.gz XDQDMAMCVQCUMY-HTQZYQBOSA-N 1 1 185.271 0.853 10 30 ACEEMO CN1CCC([N@@H+](C)CCS)CC1 87055198 573760062 /nfs/dbraw/zinc/76/00/62/573760062.db2.gz SPXCZGFEWYJDQQ-UHFFFAOYSA-N 1 1 188.340 0.942 10 30 ACEEMO N#CC1(C[NH2+]Cc2cc[nH]c2)COC1 258915405 573760648 /nfs/dbraw/zinc/76/06/48/573760648.db2.gz GIEXPRHHIIPOKO-UHFFFAOYSA-N 1 1 191.234 0.644 10 30 ACEEMO CC(C)[N@H+]1CCN(CC=O)C[C@H]1C 108337370 573763711 /nfs/dbraw/zinc/76/37/11/573763711.db2.gz NXLJJBHOGUZDRV-SNVBAGLBSA-N 1 1 184.283 0.600 10 30 ACEEMO C[N@@H+](CCS)CC1CC(O)C1 87076833 573763734 /nfs/dbraw/zinc/76/37/34/573763734.db2.gz YUNWLQIDRDPUTA-UHFFFAOYSA-N 1 1 175.297 0.619 10 30 ACEEMO C[N@@H+](CCS)CC(C)(C)O 87077145 573763893 /nfs/dbraw/zinc/76/38/93/573763893.db2.gz CZBJYLDTNAKZKP-UHFFFAOYSA-N 1 1 163.286 0.619 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CCS 87072333 573763982 /nfs/dbraw/zinc/76/39/82/573763982.db2.gz HASTVTLHSBGHBI-ZETCQYMHSA-N 1 1 163.286 0.883 10 30 ACEEMO CCN1CC[N@@H+](CC[C@H]2CO2)C[C@H]1C 308710542 573764063 /nfs/dbraw/zinc/76/40/63/573764063.db2.gz YNNZWPTXUWZDJW-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@@H+]1CCN(CC[C@H]2CO2)C[C@H]1C 308710542 573764068 /nfs/dbraw/zinc/76/40/68/573764068.db2.gz YNNZWPTXUWZDJW-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@H+]1CCN(CC[C@H]2CO2)C[C@H]1C 308710542 573764077 /nfs/dbraw/zinc/76/40/77/573764077.db2.gz YNNZWPTXUWZDJW-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO O[C@@H]1CCC[N@@H+](CCS)C1 87074648 573764109 /nfs/dbraw/zinc/76/41/09/573764109.db2.gz MMXOGFCWDRZUAX-SSDOTTSWSA-N 1 1 161.270 0.373 10 30 ACEEMO C[N@@H+](CCO)CCCCS 87059298 573764125 /nfs/dbraw/zinc/76/41/25/573764125.db2.gz TZKHGICHSAPUPB-UHFFFAOYSA-N 1 1 163.286 0.621 10 30 ACEEMO CCN1CC[N@@H+](CC[C@@H]2CO2)C[C@H]1C 308710541 573764178 /nfs/dbraw/zinc/76/41/78/573764178.db2.gz YNNZWPTXUWZDJW-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO CN(C)[C@@H]1CC[N@H+](CCS)C1 87060300 573764182 /nfs/dbraw/zinc/76/41/82/573764182.db2.gz QBTMBNRHUYAQRQ-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO CC[N@@H+]1CCN(CC[C@@H]2CO2)C[C@H]1C 308710541 573764183 /nfs/dbraw/zinc/76/41/83/573764183.db2.gz YNNZWPTXUWZDJW-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@H+]1CCN(CC[C@@H]2CO2)C[C@H]1C 308710541 573764187 /nfs/dbraw/zinc/76/41/87/573764187.db2.gz YNNZWPTXUWZDJW-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO CN(C)[C@@H]1CC[N@@H+](CCS)C1 87060300 573764192 /nfs/dbraw/zinc/76/41/92/573764192.db2.gz QBTMBNRHUYAQRQ-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO SCCN1CC[NH+](C2CC2)CC1 87075935 573764247 /nfs/dbraw/zinc/76/42/47/573764247.db2.gz JQAXHAZJHXEKBU-UHFFFAOYSA-N 1 1 186.324 0.696 10 30 ACEEMO CN(C)[C@H]1CCC[N@H+](CCS)C1 87077095 573764271 /nfs/dbraw/zinc/76/42/71/573764271.db2.gz UFUBMQXMHXYPJF-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CN(C)[C@H]1CCC[N@@H+](CCS)C1 87077095 573764278 /nfs/dbraw/zinc/76/42/78/573764278.db2.gz UFUBMQXMHXYPJF-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C=C(C(=O)OC)[C@@H]1CCC[N@H+]1C 258127570 573772832 /nfs/dbraw/zinc/77/28/32/573772832.db2.gz ITBKRXWVGXBABJ-QMMMGPOBSA-N 1 1 169.224 0.810 10 30 ACEEMO C[N@H+]1CC[C@H](CC2(C#N)COC2)C1 259178769 573772867 /nfs/dbraw/zinc/77/28/67/573772867.db2.gz QGJLFRVOTZXIKZ-SECBINFHSA-N 1 1 180.251 0.868 10 30 ACEEMO C=C[NH+]1CCN(CC#N)CC1 238101756 573773126 /nfs/dbraw/zinc/77/31/26/573773126.db2.gz DNOSNTICZKZVKI-UHFFFAOYSA-N 1 1 151.213 0.271 10 30 ACEEMO CC(C)CC[N@@H+]1CC[C@](N)(C#N)C1 259567161 573774768 /nfs/dbraw/zinc/77/47/68/573774768.db2.gz YHDNLANFIHJCCI-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)CC[N@H+]1CC[C@](N)(C#N)C1 259567161 573774774 /nfs/dbraw/zinc/77/47/74/573774774.db2.gz YHDNLANFIHJCCI-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO C#CCON=C1C[N@@H+](CC)C[C@@H]1C 308436709 573781372 /nfs/dbraw/zinc/78/13/72/573781372.db2.gz WYFRHWVQNBNBBN-VIFPVBQESA-N 1 1 180.251 0.964 10 30 ACEEMO C#CCON=C1C[N@@H+](CC)C[C@H]1C 308436708 573781543 /nfs/dbraw/zinc/78/15/43/573781543.db2.gz WYFRHWVQNBNBBN-SECBINFHSA-N 1 1 180.251 0.964 10 30 ACEEMO C[C@@H]1C[C@@H]([NH+](C)C)[C@H](C#N)CN1 259568497 573787071 /nfs/dbraw/zinc/78/70/71/573787071.db2.gz DBVZCDGUNBNJAC-IWSPIJDZSA-N 1 1 167.256 0.438 10 30 ACEEMO C[N@@H+](CC=O)CCc1cccnc1 258947318 573786622 /nfs/dbraw/zinc/78/66/22/573786622.db2.gz ULGHKNAOMDMERO-UHFFFAOYSA-N 1 1 178.235 0.755 10 30 ACEEMO C[N@H+](CC=O)CCc1cccnc1 258947318 573786627 /nfs/dbraw/zinc/78/66/27/573786627.db2.gz ULGHKNAOMDMERO-UHFFFAOYSA-N 1 1 178.235 0.755 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CCCOC)C1 308431591 573786762 /nfs/dbraw/zinc/78/67/62/573786762.db2.gz UDKPTBWCBZEOJL-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO C[NH+]1CC([C@H](F)C=O)C1 257874177 573792117 /nfs/dbraw/zinc/79/21/17/573792117.db2.gz YUEGPMBCVFCRDS-ZCFIWIBFSA-N 1 1 131.150 0.085 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1cnc(C)o1 717557011 573792120 /nfs/dbraw/zinc/79/21/20/573792120.db2.gz UBVVCVWCFXPZDI-QMMMGPOBSA-N 1 1 182.223 0.620 10 30 ACEEMO C#C[C@@H](C)N[C@@H](C)C1C[NH2+]C1 686244468 573792882 /nfs/dbraw/zinc/79/28/82/573792882.db2.gz IAYYJNNFRBIWCZ-SFYZADRCSA-N 1 1 152.241 0.206 10 30 ACEEMO C[N@H+]1CC[C@H](CNCC2(C#N)CC2)C1 258945208 573794018 /nfs/dbraw/zinc/79/40/18/573794018.db2.gz QFOLBKZEBLFICU-SNVBAGLBSA-N 1 1 193.294 0.831 10 30 ACEEMO C[N@H+]1CCC[C@@H]1C(=O)/C=C(\N)CC#N 221912242 573799267 /nfs/dbraw/zinc/79/92/67/573799267.db2.gz WUDUHKGFVJPTOW-UFGYOYAJSA-N 1 1 193.250 0.406 10 30 ACEEMO Cc1cc([C@H]([NH3+])CN)ccc1C#N 72200093 573799842 /nfs/dbraw/zinc/79/98/42/573799842.db2.gz GYOAQLUTXUQOQS-SNVBAGLBSA-N 1 1 175.235 0.825 10 30 ACEEMO C[C@H](O)[C@@H](C)[N@H+]1CCCC[C@@H]1C=O 87148116 573801083 /nfs/dbraw/zinc/80/10/83/573801083.db2.gz NHTBLJLVWOXCLD-KXUCPTDWSA-N 1 1 185.267 0.809 10 30 ACEEMO C=CCN[C@@H]1CCC[C@H]1[NH3+] 258952755 573802339 /nfs/dbraw/zinc/80/23/39/573802339.db2.gz LSKKVXFQIDOGJY-HTQZYQBOSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CC[NH2+][C@@H]1CCC[C@H]1N 258952755 573802343 /nfs/dbraw/zinc/80/23/43/573802343.db2.gz LSKKVXFQIDOGJY-HTQZYQBOSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CCN[C@H]1CCC[C@H]1[NH3+] 258952762 573802490 /nfs/dbraw/zinc/80/24/90/573802490.db2.gz LSKKVXFQIDOGJY-SFYZADRCSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CC[NH2+][C@H]1CCC[C@H]1N 258952762 573802495 /nfs/dbraw/zinc/80/24/95/573802495.db2.gz LSKKVXFQIDOGJY-SFYZADRCSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CCN[C@@H]1CCC[C@@H]1[NH3+] 258952758 573802577 /nfs/dbraw/zinc/80/25/77/573802577.db2.gz LSKKVXFQIDOGJY-JGVFFNPUSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CC[NH2+][C@@H]1CCC[C@@H]1N 258952758 573802582 /nfs/dbraw/zinc/80/25/82/573802582.db2.gz LSKKVXFQIDOGJY-JGVFFNPUSA-N 1 1 140.230 0.642 10 30 ACEEMO C#C[C@H]([NH3+])c1ccnc(C)n1 125151037 573803417 /nfs/dbraw/zinc/80/34/17/573803417.db2.gz SPRRHOCUSKLENL-ZETCQYMHSA-N 1 1 147.181 0.418 10 30 ACEEMO C#Cc1c[nH+]c(N)c(O)c1C 209747225 573806747 /nfs/dbraw/zinc/80/67/47/573806747.db2.gz CTZCARFYGUPLDB-UHFFFAOYSA-N 1 1 148.165 0.659 10 30 ACEEMO CN(CS)[C@H]1CCC[N@@H+](C)C1 258957660 573806147 /nfs/dbraw/zinc/80/61/47/573806147.db2.gz SHKIBKCHCGLQEE-QMMMGPOBSA-N 1 1 174.313 0.900 10 30 ACEEMO C[C@@H]1C/C(=N\O)CC[N@H+]1C 87163500 573806266 /nfs/dbraw/zinc/80/62/66/573806266.db2.gz PXEQQRZBZUYDGM-VALLEEFXSA-N 1 1 142.202 0.931 10 30 ACEEMO C=CC[N@H+](C[C@@H](O)COC)C(C)C 308439655 573806437 /nfs/dbraw/zinc/80/64/37/573806437.db2.gz YJHKYBCIOGKZRL-SNVBAGLBSA-N 1 1 187.283 0.890 10 30 ACEEMO COC(=O)C#CC1CC[N@H+](C(C)C)C1 258136376 573809250 /nfs/dbraw/zinc/80/92/50/573809250.db2.gz JHOPTJGPROXDFS-SNVBAGLBSA-N 1 1 195.262 0.893 10 30 ACEEMO C#Cc1cc[nH+]c(N)c1C 209743887 573809440 /nfs/dbraw/zinc/80/94/40/573809440.db2.gz PQFCNDVQVAFPMQ-UHFFFAOYSA-N 1 1 132.166 0.954 10 30 ACEEMO C[N@@H+]1CC[C@@H](CC#N)[C@H](O)CC1 258433766 573812307 /nfs/dbraw/zinc/81/23/07/573812307.db2.gz DECFFZFHHAPFIM-RKDXNWHRSA-N 1 1 168.240 0.603 10 30 ACEEMO C[N@@H+]1CCN2C(=O)C[C@@H](CC#N)[C@H]2C1 259622759 573819551 /nfs/dbraw/zinc/81/95/51/573819551.db2.gz HKGDENBBRROIDT-RKDXNWHRSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1CCN2C(=O)C[C@@H](CC#N)[C@H]2C1 259622759 573819557 /nfs/dbraw/zinc/81/95/57/573819557.db2.gz HKGDENBBRROIDT-RKDXNWHRSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@@H+]1CCN2C(=O)C[C@H](CC#N)[C@@H]2C1 259622757 573820728 /nfs/dbraw/zinc/82/07/28/573820728.db2.gz HKGDENBBRROIDT-IUCAKERBSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1CCN2C(=O)C[C@H](CC#N)[C@@H]2C1 259622757 573820734 /nfs/dbraw/zinc/82/07/34/573820734.db2.gz HKGDENBBRROIDT-IUCAKERBSA-N 1 1 193.250 0.063 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1ccnc(C)n1 125184687 573820981 /nfs/dbraw/zinc/82/09/81/573820981.db2.gz WSNQLMZTUAQZFC-MRVPVSSYSA-N 1 1 161.208 0.679 10 30 ACEEMO C[N@@H+]1CCN2C(=O)C[C@H](CC#N)[C@H]2C1 259622754 573821243 /nfs/dbraw/zinc/82/12/43/573821243.db2.gz HKGDENBBRROIDT-DTWKUNHWSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1CCN2C(=O)C[C@H](CC#N)[C@H]2C1 259622754 573821250 /nfs/dbraw/zinc/82/12/50/573821250.db2.gz HKGDENBBRROIDT-DTWKUNHWSA-N 1 1 193.250 0.063 10 30 ACEEMO C=CCOCC[NH2+]Cc1nncn1C 308447694 573821271 /nfs/dbraw/zinc/82/12/71/573821271.db2.gz ACHPEZAEKNRAFA-UHFFFAOYSA-N 1 1 196.254 0.107 10 30 ACEEMO CC[N@H+]1CC[C@H](CC#CCO)C1 258149256 573823090 /nfs/dbraw/zinc/82/30/90/573823090.db2.gz KGPLNYBKJFACHG-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C[C@H](C#N)NC[C@H]1CC[N@H+](C2CC2)C1 43515075 573825366 /nfs/dbraw/zinc/82/53/66/573825366.db2.gz IZTAUBWXHJIQQJ-NXEZZACHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H]2OC[C@H](CC#N)O2)C1 258431888 573825678 /nfs/dbraw/zinc/82/56/78/573825678.db2.gz CHAUTRIZTYRSOJ-GUBZILKMSA-N 1 1 196.250 0.593 10 30 ACEEMO C[C@@]12CN=N[C@@]1(C#N)C[NH2+]C2 238527796 573829804 /nfs/dbraw/zinc/82/98/04/573829804.db2.gz SQLPWMUOYZBSDR-RQJHMYQMSA-N 1 1 150.185 0.324 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1COC[C@H]1[NH2+]C 131428768 573829830 /nfs/dbraw/zinc/82/98/30/573829830.db2.gz BENABCVWVKIJJI-VHSXEESVSA-N 1 1 184.283 0.339 10 30 ACEEMO C=CCN(C)C[C@H]1COC[C@H]1[NH2+]C 131428768 573829834 /nfs/dbraw/zinc/82/98/34/573829834.db2.gz BENABCVWVKIJJI-VHSXEESVSA-N 1 1 184.283 0.339 10 30 ACEEMO C[C@H](C#N)NCCC[NH+]1CCOCC1 43514808 573834741 /nfs/dbraw/zinc/83/47/41/573834741.db2.gz IECPBLMUDBRQDW-SNVBAGLBSA-N 1 1 197.282 0.210 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](O)CS)C1 258153694 573834881 /nfs/dbraw/zinc/83/48/81/573834881.db2.gz NDXLHKGQYNTUGP-NKWVEPMBSA-N 1 1 161.270 0.229 10 30 ACEEMO [NH3+][C@H](C=O)c1ccc2c(c1)CC(=O)N2 259573583 573834907 /nfs/dbraw/zinc/83/49/07/573834907.db2.gz YSVUVIHKGWHFMB-MRVPVSSYSA-N 1 1 190.202 0.380 10 30 ACEEMO COCC[N@H+]1CCC[C@H](NCC#N)C1 259208672 573840062 /nfs/dbraw/zinc/84/00/62/573840062.db2.gz FZEYHTUEZKNUAV-JTQLQIEISA-N 1 1 197.282 0.210 10 30 ACEEMO C=CC[N@H+](C)[C@H]1CC[C@@H]1O 585297548 573840342 /nfs/dbraw/zinc/84/03/42/573840342.db2.gz GJVGYYPGYNJKPY-YUMQZZPRSA-N 1 1 141.214 0.628 10 30 ACEEMO CC#CC[NH2+][C@H]1COC[C@@H]1F 585297356 573840375 /nfs/dbraw/zinc/84/03/75/573840375.db2.gz BGUNKIFDTIJITQ-YUMQZZPRSA-N 1 1 157.188 0.336 10 30 ACEEMO CC#CC[NH2+][C@@H]1COC[C@H]1F 585297353 573840559 /nfs/dbraw/zinc/84/05/59/573840559.db2.gz BGUNKIFDTIJITQ-HTQZYQBOSA-N 1 1 157.188 0.336 10 30 ACEEMO C#C[C@@H]1CNCC[N@H+]1CC(C)C 238151236 573849672 /nfs/dbraw/zinc/84/96/72/573849672.db2.gz MNIMUAPZRNGCRQ-SNVBAGLBSA-N 1 1 166.268 0.549 10 30 ACEEMO C#C[C@@H]1CNCC[N@@H+]1CC(C)C 238151236 573849675 /nfs/dbraw/zinc/84/96/75/573849675.db2.gz MNIMUAPZRNGCRQ-SNVBAGLBSA-N 1 1 166.268 0.549 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1CCC[C@@H]1O 585297803 573849046 /nfs/dbraw/zinc/84/90/46/573849046.db2.gz KOTOKCXYELIOGY-UWVGGRQHSA-N 1 1 167.252 0.855 10 30 ACEEMO CC#CC[N@@H+](C)[C@@H]1CCC[C@@H]1O 585297805 573849249 /nfs/dbraw/zinc/84/92/49/573849249.db2.gz KOTOKCXYELIOGY-ZJUUUORDSA-N 1 1 167.252 0.855 10 30 ACEEMO CN(C)[C@@H](S)[C@H]1CC[N@@H+](C)C1 259212927 573851343 /nfs/dbraw/zinc/85/13/43/573851343.db2.gz AFSLBGFNOVRSJV-YUMQZZPRSA-N 1 1 174.313 0.756 10 30 ACEEMO CC(C)(C#N)CC[NH+]1CC(C)(O)C1 84357412 573850881 /nfs/dbraw/zinc/85/08/81/573850881.db2.gz XLPZPWZWVNPNBP-UHFFFAOYSA-N 1 1 182.267 0.993 10 30 ACEEMO CC(C)C[N@@H+]1CC[C@](N)(C#N)C1 238151873 573851148 /nfs/dbraw/zinc/85/11/48/573851148.db2.gz DLDDLNCCIQAHNC-VIFPVBQESA-N 1 1 167.256 0.569 10 30 ACEEMO CC(C)C[N@H+]1CC[C@](N)(C#N)C1 238151873 573851153 /nfs/dbraw/zinc/85/11/53/573851153.db2.gz DLDDLNCCIQAHNC-VIFPVBQESA-N 1 1 167.256 0.569 10 30 ACEEMO CC1(C)CC[N@@H+](CC=O)C1 87256833 573852791 /nfs/dbraw/zinc/85/27/91/573852791.db2.gz CUCMXUNERZRDIK-UHFFFAOYSA-N 1 1 141.214 0.917 10 30 ACEEMO C#C[C@H](C)NC[C@@H](O)C[N@H+](C)C(C)C 308454119 573853128 /nfs/dbraw/zinc/85/31/28/573853128.db2.gz AVFDFVRVCYHKGN-WDEREUQCSA-N 1 1 198.310 0.299 10 30 ACEEMO C#C[C@H](C)NC[C@H](O)C[N@H+](C)C(C)C 308454118 573853233 /nfs/dbraw/zinc/85/32/33/573853233.db2.gz AVFDFVRVCYHKGN-QWRGUYRKSA-N 1 1 198.310 0.299 10 30 ACEEMO CN(C)[C@H](S)[C@@H]1CC[N@@H+](C)C1 259212914 573854624 /nfs/dbraw/zinc/85/46/24/573854624.db2.gz AFSLBGFNOVRSJV-HTQZYQBOSA-N 1 1 174.313 0.756 10 30 ACEEMO C[N@H+](CC=O)C1CC1 109588514 573857113 /nfs/dbraw/zinc/85/71/13/573857113.db2.gz MRXVEJIPHOJVGI-UHFFFAOYSA-N 1 1 113.160 0.280 10 30 ACEEMO C[N@@H+](CC=O)C1CC1 109588514 573857119 /nfs/dbraw/zinc/85/71/19/573857119.db2.gz MRXVEJIPHOJVGI-UHFFFAOYSA-N 1 1 113.160 0.280 10 30 ACEEMO CC[N@H+]1CCC[C@H](C#CC[NH3+])C1 258163694 573857219 /nfs/dbraw/zinc/85/72/19/573857219.db2.gz LCJZHFPKNOIZTE-JTQLQIEISA-N 1 1 166.268 0.680 10 30 ACEEMO C#CCC[N@H+](C)CCN(C)C(C)=O 308456888 573857301 /nfs/dbraw/zinc/85/73/01/573857301.db2.gz GFXYZDJTDCZGSZ-UHFFFAOYSA-N 1 1 182.267 0.420 10 30 ACEEMO CC[N@@H+](CC=O)C1CC1 109588512 573857698 /nfs/dbraw/zinc/85/76/98/573857698.db2.gz RCPOUJKBJKTXRR-UHFFFAOYSA-N 1 1 127.187 0.670 10 30 ACEEMO CC(C)[N@H+]1CCC[C@@H](NCC#N)C1 259216021 573861085 /nfs/dbraw/zinc/86/10/85/573861085.db2.gz GLFNCUGNRYFTPX-SNVBAGLBSA-N 1 1 181.283 0.972 10 30 ACEEMO CC[C@@H](C)[N@H+](CC=O)CCOC 43803534 573864231 /nfs/dbraw/zinc/86/42/31/573864231.db2.gz ZHFAVTLHNFOADL-SECBINFHSA-N 1 1 173.256 0.932 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1COC[C@@H]1[NH3+] 131451762 573872294 /nfs/dbraw/zinc/87/22/94/573872294.db2.gz RCXWCDXQEHPXHR-IUCAKERBSA-N 1 1 170.256 0.078 10 30 ACEEMO C=CCN(C)C[C@H]1COC[C@@H]1[NH3+] 131451762 573872299 /nfs/dbraw/zinc/87/22/99/573872299.db2.gz RCXWCDXQEHPXHR-IUCAKERBSA-N 1 1 170.256 0.078 10 30 ACEEMO C=CC[N@@H+](CC)C[C@H](N)COC 131518009 573873804 /nfs/dbraw/zinc/87/38/04/573873804.db2.gz YYCNLURPQXGWPU-VIFPVBQESA-N 1 1 172.272 0.468 10 30 ACEEMO C=CC[N@H+](CC)C[C@H](N)COC 131518009 573873810 /nfs/dbraw/zinc/87/38/10/573873810.db2.gz YYCNLURPQXGWPU-VIFPVBQESA-N 1 1 172.272 0.468 10 30 ACEEMO CN1CC[C@H]([C@H]([NH3+])CCS)C1 259216499 573874650 /nfs/dbraw/zinc/87/46/50/573874650.db2.gz RDMMNFBHSYKHED-JGVFFNPUSA-N 1 1 174.313 0.585 10 30 ACEEMO CN1CC[C@@H]([C@@H]([NH3+])CCS)C1 259216504 573875732 /nfs/dbraw/zinc/87/57/32/573875732.db2.gz RDMMNFBHSYKHED-SFYZADRCSA-N 1 1 174.313 0.585 10 30 ACEEMO CN1CC[C@@H]([C@H]([NH3+])CCS)C1 259216496 573875466 /nfs/dbraw/zinc/87/54/66/573875466.db2.gz RDMMNFBHSYKHED-HTQZYQBOSA-N 1 1 174.313 0.585 10 30 ACEEMO C#CCCC[N@H+](C)[C@H](C)C(=O)OC 308460215 573877527 /nfs/dbraw/zinc/87/75/27/573877527.db2.gz HCSAAXGJUZUDIS-SECBINFHSA-N 1 1 183.251 0.893 10 30 ACEEMO C=CC[NH2+][C@@](C)(CN)C[C@H]1CCOC1 689863341 573879233 /nfs/dbraw/zinc/87/92/33/573879233.db2.gz IRCNZWKDNJPIBH-GHMZBOCLSA-N 1 1 198.310 0.906 10 30 ACEEMO C=CCC[NH2+]C[C@H](O)CN(C)CC 393568669 573879510 /nfs/dbraw/zinc/87/95/10/573879510.db2.gz RJIPUEIYDQAGDO-JTQLQIEISA-N 1 1 186.299 0.465 10 30 ACEEMO C=CC[N@@H+](C)C[C@]1(C)COC[C@H]1N 131477362 573880732 /nfs/dbraw/zinc/88/07/32/573880732.db2.gz ATUPDZMFSFAZBG-NXEZZACHSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@H+](CC)C[C@@H]1CNCCO1 131482347 573880945 /nfs/dbraw/zinc/88/09/45/573880945.db2.gz HVSFODYKRLXFMT-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@H+](CC)C[C@H]1CNCCO1 131482580 573881063 /nfs/dbraw/zinc/88/10/63/573881063.db2.gz HVSFODYKRLXFMT-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO Cn1cnc2cc([C@@H]([NH3+])C=O)ccc21 259579323 573883308 /nfs/dbraw/zinc/88/33/08/573883308.db2.gz ZDBFDRNIGRZHOX-QMMMGPOBSA-N 1 1 189.218 0.772 10 30 ACEEMO Cc1cccc(CN(C)/C(N)=[NH+]/O)n1 87333545 573883324 /nfs/dbraw/zinc/88/33/24/573883324.db2.gz OCXGSZWPALLKHT-UHFFFAOYSA-N 1 1 194.238 0.526 10 30 ACEEMO C=CC[N@@H+](C)C[C@]1(C)COC[C@@H]1N 131476959 573883341 /nfs/dbraw/zinc/88/33/41/573883341.db2.gz ATUPDZMFSFAZBG-VHSXEESVSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@@H+](C)C[C@@]1(C)COC[C@@H]1N 131476750 573883534 /nfs/dbraw/zinc/88/35/34/573883534.db2.gz ATUPDZMFSFAZBG-UWVGGRQHSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[C@H](C)[N@H+]1C[C@@H](O)[C@H](CO)C1 715044397 573883595 /nfs/dbraw/zinc/88/35/95/573883595.db2.gz WMIVSMONIYBKLU-LPEHRKFASA-N 1 1 185.267 0.236 10 30 ACEEMO C=CC[C@H](C)[N@H+]1C[C@@H](O)[C@@H](CO)C1 715044396 573883686 /nfs/dbraw/zinc/88/36/86/573883686.db2.gz WMIVSMONIYBKLU-IVZWLZJFSA-N 1 1 185.267 0.236 10 30 ACEEMO C[N@H+]1CCN2C(=O)[C@@H](CC#N)C=C21 259579796 573885420 /nfs/dbraw/zinc/88/54/20/573885420.db2.gz FBELMCVLSJGVEO-ZETCQYMHSA-N 1 1 177.207 0.145 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCn1ccnc1C#N 87342674 573885878 /nfs/dbraw/zinc/88/58/78/573885878.db2.gz YDJLFFMHPFPQNO-VIFPVBQESA-N 1 1 189.222 0.386 10 30 ACEEMO C[C@]([NH3+])(C#N)CCn1ccnc1C#N 87342673 573890021 /nfs/dbraw/zinc/89/00/21/573890021.db2.gz YDJLFFMHPFPQNO-SECBINFHSA-N 1 1 189.222 0.386 10 30 ACEEMO CO[C@H](C=O)[C@H]1CC[N@@H+](C)C1 259222912 573889724 /nfs/dbraw/zinc/88/97/24/573889724.db2.gz JXTYCQCGRWIICB-JGVFFNPUSA-N 1 1 157.213 0.152 10 30 ACEEMO CC[C@H](C)[N@@H+]1CC[C@](N)(C#N)C1 259222657 573889945 /nfs/dbraw/zinc/88/99/45/573889945.db2.gz DBCXVDZQDXSWJN-IUCAKERBSA-N 1 1 167.256 0.712 10 30 ACEEMO CC[C@H](C)[N@H+]1CC[C@](N)(C#N)C1 259222657 573889950 /nfs/dbraw/zinc/88/99/50/573889950.db2.gz DBCXVDZQDXSWJN-IUCAKERBSA-N 1 1 167.256 0.712 10 30 ACEEMO C=CC[N@@H+](C[C@H]1COCCN1)C(C)C 131611356 573894946 /nfs/dbraw/zinc/89/49/46/573894946.db2.gz NCYKCWRGNBEWFS-NSHDSACASA-N 1 1 198.310 0.871 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@H](N)C2(C#N)CC2)C1 259228255 573895412 /nfs/dbraw/zinc/89/54/12/573895412.db2.gz FLFCAECOBMGQQY-ZJUUUORDSA-N 1 1 193.294 0.959 10 30 ACEEMO C=CC[N@@H+](C[C@H]1CNCCO1)C(C)C 131595981 573895611 /nfs/dbraw/zinc/89/56/11/573895611.db2.gz OYIOJOWSGJMZEJ-LLVKDONJSA-N 1 1 198.310 0.871 10 30 ACEEMO C=CCN(C[C@H]1C[NH2+]CCO1)C(C)C 131595981 573895613 /nfs/dbraw/zinc/89/56/13/573895613.db2.gz OYIOJOWSGJMZEJ-LLVKDONJSA-N 1 1 198.310 0.871 10 30 ACEEMO C=CC[N@@H+](C[C@@H]1COC[C@@H]1[NH3+])C(C)C 131618843 573895731 /nfs/dbraw/zinc/89/57/31/573895731.db2.gz HVNLEGDDARMWBD-MNOVXSKESA-N 1 1 198.310 0.857 10 30 ACEEMO C=CC[N@H+](C[C@@H]1COC[C@@H]1N)C(C)C 131618843 573895737 /nfs/dbraw/zinc/89/57/37/573895737.db2.gz HVNLEGDDARMWBD-MNOVXSKESA-N 1 1 198.310 0.857 10 30 ACEEMO C=CC[N@@H+](C[C@@H]1COC[C@@H]1N)C(C)C 131618843 573895739 /nfs/dbraw/zinc/89/57/39/573895739.db2.gz HVNLEGDDARMWBD-MNOVXSKESA-N 1 1 198.310 0.857 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@H](N)C2(C#N)CC2)C1 259228244 573896274 /nfs/dbraw/zinc/89/62/74/573896274.db2.gz FLFCAECOBMGQQY-UWVGGRQHSA-N 1 1 193.294 0.959 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)CC1CC(O)C1 84451990 573900665 /nfs/dbraw/zinc/90/06/65/573900665.db2.gz YWOKVMRCIDJIMI-IDKOKCKLSA-N 1 1 182.267 0.849 10 30 ACEEMO CCn1nc2c(c1C#N)CC[N@H+](C)C2 257902857 573902508 /nfs/dbraw/zinc/90/25/08/573902508.db2.gz ZACAQGRLGLCJDD-UHFFFAOYSA-N 1 1 190.250 0.763 10 30 ACEEMO C[C@@H](C[N@@H+](C)C1CCC1)/C(N)=N/O 127461332 573901839 /nfs/dbraw/zinc/90/18/39/573901839.db2.gz VJKMHZSLKQAQGO-ZETCQYMHSA-N 1 1 185.271 0.853 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)C1CCC1 127465229 573902166 /nfs/dbraw/zinc/90/21/66/573902166.db2.gz RBHPXMKBWQFCQE-MRVPVSSYSA-N 1 1 185.271 0.996 10 30 ACEEMO [NH3+][C@H](S)c1cccnc1 259230348 573902194 /nfs/dbraw/zinc/90/21/94/573902194.db2.gz FNWRZJSHJIXOOI-ZCFIWIBFSA-N 1 1 140.211 0.969 10 30 ACEEMO C[C@H](C[N@@H+](C)C1CCC1)/C(N)=N/O 127461527 573902236 /nfs/dbraw/zinc/90/22/36/573902236.db2.gz VJKMHZSLKQAQGO-SSDOTTSWSA-N 1 1 185.271 0.853 10 30 ACEEMO C=CC[N@H+](CCC)C[C@@H]1COC[C@@H]1[NH3+] 131569962 573902326 /nfs/dbraw/zinc/90/23/26/573902326.db2.gz SPYYVHGUPQGFFV-MNOVXSKESA-N 1 1 198.310 0.858 10 30 ACEEMO C=CC[N@@H+](CCC)C[C@@H]1COC[C@@H]1N 131569962 573902329 /nfs/dbraw/zinc/90/23/29/573902329.db2.gz SPYYVHGUPQGFFV-MNOVXSKESA-N 1 1 198.310 0.858 10 30 ACEEMO C=CC[N@H+](CCC)C[C@@H]1COC[C@@H]1N 131569962 573902334 /nfs/dbraw/zinc/90/23/34/573902334.db2.gz SPYYVHGUPQGFFV-MNOVXSKESA-N 1 1 198.310 0.858 10 30 ACEEMO C=CC[C@H](N)C(=O)O[C@H]1CC[N@H+](C)C1 308461350 573904460 /nfs/dbraw/zinc/90/44/60/573904460.db2.gz GKKNZLVTHHQXLL-IUCAKERBSA-N 1 1 198.266 0.137 10 30 ACEEMO C=CC[N@H+](CCC)C[C@@H]1CNCCO1 131543547 573904854 /nfs/dbraw/zinc/90/48/54/573904854.db2.gz ULDJECXGRQFBQD-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCN(CCC)C[C@@H]1C[NH2+]CCO1 131543547 573904857 /nfs/dbraw/zinc/90/48/57/573904857.db2.gz ULDJECXGRQFBQD-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO CC[N@H+]1CCC[C@H]1C#CC[NH3+] 258178061 573906054 /nfs/dbraw/zinc/90/60/54/573906054.db2.gz LUWFUTFLVULEPR-SECBINFHSA-N 1 1 152.241 0.433 10 30 ACEEMO N#Cc1c2c(nn1C1CC1)CC[NH2+]C2 257904110 573906076 /nfs/dbraw/zinc/90/60/76/573906076.db2.gz ZDSICTBSCXTWAC-UHFFFAOYSA-N 1 1 188.234 0.735 10 30 ACEEMO C[N@H+](CCC=O)CCOCC1CC1 87399986 573908324 /nfs/dbraw/zinc/90/83/24/573908324.db2.gz BTFHXYRBCIBIJI-UHFFFAOYSA-N 1 1 185.267 0.934 10 30 ACEEMO C[NH2+][C@@H](CS)[C@@H]1CCCN(C)C1 259000856 573908779 /nfs/dbraw/zinc/90/87/79/573908779.db2.gz BKRNLGFJXBYLPW-BDAKNGLRSA-N 1 1 188.340 0.846 10 30 ACEEMO C[NH2+][C@H](CS)[C@H]1CCCN(C)C1 259000858 573909009 /nfs/dbraw/zinc/90/90/09/573909009.db2.gz BKRNLGFJXBYLPW-DTWKUNHWSA-N 1 1 188.340 0.846 10 30 ACEEMO C[NH2+][C@H](CS)[C@@H]1CCCN(C)C1 259000864 573909206 /nfs/dbraw/zinc/90/92/06/573909206.db2.gz BKRNLGFJXBYLPW-RKDXNWHRSA-N 1 1 188.340 0.846 10 30 ACEEMO CCC[N@H+](C/C(N)=N\O)CC1CC1 44384039 573910197 /nfs/dbraw/zinc/91/01/97/573910197.db2.gz IAVVEAVNJCEHIK-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO C[N@@H+](CCOCC1CC1)C[C@H]1CO1 87399405 573910584 /nfs/dbraw/zinc/91/05/84/573910584.db2.gz PABBAFZHYZNNNU-JTQLQIEISA-N 1 1 185.267 0.744 10 30 ACEEMO C[N@H+]1CCCC[C@](O)(CC#N)C1 259581115 573911342 /nfs/dbraw/zinc/91/13/42/573911342.db2.gz KFIPBPCFPRQJPO-VIFPVBQESA-N 1 1 168.240 0.747 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1CNCCC#N 44562608 573913229 /nfs/dbraw/zinc/91/32/29/573913229.db2.gz IOSMDIVIXKUXSA-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO CN1CCCC[C@@H]1C[NH2+]CCC#N 44562608 573913235 /nfs/dbraw/zinc/91/32/35/573913235.db2.gz IOSMDIVIXKUXSA-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO C=CCN1CC[C@@](C[NH3+])(N(C)C)C1 259236510 573913414 /nfs/dbraw/zinc/91/34/14/573913414.db2.gz HSXYXRSEYVFKBJ-JTQLQIEISA-N 1 1 183.299 0.137 10 30 ACEEMO C[C@H](O)[C@H]1CCCC[N@H+]1[C@H](C)C=O 688731323 573916495 /nfs/dbraw/zinc/91/64/95/573916495.db2.gz NYHZVRHGIRDMPF-KXUCPTDWSA-N 1 1 185.267 0.809 10 30 ACEEMO C#CC[N@H+](CCC)CCN(C)C 44572765 573916781 /nfs/dbraw/zinc/91/67/81/573916781.db2.gz CLHAGAIDUGMWMV-UHFFFAOYSA-N 1 1 168.284 0.893 10 30 ACEEMO C#CC[N@@H+](CCC)CCN(C)C 44572765 573916783 /nfs/dbraw/zinc/91/67/83/573916783.db2.gz CLHAGAIDUGMWMV-UHFFFAOYSA-N 1 1 168.284 0.893 10 30 ACEEMO C[C@H](O)[C@H]1CCCC[N@H+]1[C@@H](C)C=O 688731324 573917032 /nfs/dbraw/zinc/91/70/32/573917032.db2.gz NYHZVRHGIRDMPF-LPEHRKFASA-N 1 1 185.267 0.809 10 30 ACEEMO C=CCN1CC[C@](C[NH3+])(N(C)C)C1 259236512 573917040 /nfs/dbraw/zinc/91/70/40/573917040.db2.gz HSXYXRSEYVFKBJ-SNVBAGLBSA-N 1 1 183.299 0.137 10 30 ACEEMO C[N@H+]1CC[C@@H]2N[C@H](C#N)C[C@H]2C1 259581411 573917119 /nfs/dbraw/zinc/91/71/19/573917119.db2.gz FHJOQRPKEXCEQV-CIUDSAMLSA-N 1 1 165.240 0.192 10 30 ACEEMO C[C@H](O)[C@@H]1CCCC[N@H+]1[C@@H](C)C=O 688731322 573917121 /nfs/dbraw/zinc/91/71/21/573917121.db2.gz NYHZVRHGIRDMPF-GUBZILKMSA-N 1 1 185.267 0.809 10 30 ACEEMO C[C@H](C#N)CN[C@H]1CC[N@H+](C2CC2)C1 44722080 573917208 /nfs/dbraw/zinc/91/72/08/573917208.db2.gz SAJQPZBHURNTIY-ZJUUUORDSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@H]1CCN(C2CC2)C1 44722080 573917219 /nfs/dbraw/zinc/91/72/19/573917219.db2.gz SAJQPZBHURNTIY-ZJUUUORDSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CC[C@@H]2N[C@@H](C#N)C[C@@H]2C1 259581415 573917281 /nfs/dbraw/zinc/91/72/81/573917281.db2.gz FHJOQRPKEXCEQV-HLTSFMKQSA-N 1 1 165.240 0.192 10 30 ACEEMO C=CC[N@@H+](C[C@@H](N)COC)C1CC1 131671804 573918551 /nfs/dbraw/zinc/91/85/51/573918551.db2.gz FAGQLVYVPAAFCZ-SECBINFHSA-N 1 1 184.283 0.611 10 30 ACEEMO C=CC[N@H+](C[C@@H](N)COC)C1CC1 131671804 573918555 /nfs/dbraw/zinc/91/85/55/573918555.db2.gz FAGQLVYVPAAFCZ-SECBINFHSA-N 1 1 184.283 0.611 10 30 ACEEMO C=CCNCC(=O)O[C@@H]1CC[N@H+](C)C1 308463154 573918806 /nfs/dbraw/zinc/91/88/06/573918806.db2.gz GZAJWIHIVNZORE-SECBINFHSA-N 1 1 198.266 0.009 10 30 ACEEMO C=CC[N@@H+](C[C@H](N)COC)C1CC1 131672017 573923467 /nfs/dbraw/zinc/92/34/67/573923467.db2.gz FAGQLVYVPAAFCZ-VIFPVBQESA-N 1 1 184.283 0.611 10 30 ACEEMO C=CC[N@H+](C[C@H](N)COC)C1CC1 131672017 573923475 /nfs/dbraw/zinc/92/34/75/573923475.db2.gz FAGQLVYVPAAFCZ-VIFPVBQESA-N 1 1 184.283 0.611 10 30 ACEEMO Cc1[nH]c(C[C@@H](N)C#N)[nH+]c1C 259583253 573923912 /nfs/dbraw/zinc/92/39/12/573923912.db2.gz FMXCBFYBWKRYTQ-SSDOTTSWSA-N 1 1 164.212 0.420 10 30 ACEEMO CCNC(=O)[C@@H](C)[NH2+]CC(C)(C)C#N 405123815 573932101 /nfs/dbraw/zinc/93/21/01/573932101.db2.gz JWTROKUBEYTMPF-MRVPVSSYSA-N 1 1 197.282 0.650 10 30 ACEEMO CN[C@@H](C#N)CC[N@@H+](C)C1CCC1 127736740 573932144 /nfs/dbraw/zinc/93/21/44/573932144.db2.gz ZIJCRDSUBYHDRH-SECBINFHSA-N 1 1 181.283 0.972 10 30 ACEEMO CC(C)C(=O)N[C@]1(C#N)CCC[NH2+]C1 238196897 573932179 /nfs/dbraw/zinc/93/21/79/573932179.db2.gz VXWDKPQFSGGKGR-JTQLQIEISA-N 1 1 195.266 0.404 10 30 ACEEMO CN(C(N)=[NH+]N)c1ccccc1C#N 87503107 573932443 /nfs/dbraw/zinc/93/24/43/573932443.db2.gz MYWHWKZHTPKOCU-UHFFFAOYSA-N 1 1 189.222 0.183 10 30 ACEEMO CN[C@H](C#N)CC[N@@H+](C)C1CCC1 127736488 573932448 /nfs/dbraw/zinc/93/24/48/573932448.db2.gz ZIJCRDSUBYHDRH-VIFPVBQESA-N 1 1 181.283 0.972 10 30 ACEEMO N#C[C@@H]1CC[C@@H]2[C@@H](O)CCC[N@H+]12 259586019 573933185 /nfs/dbraw/zinc/93/31/85/573933185.db2.gz KUBHZNSGPSJZOU-YIZRAAEISA-N 1 1 166.224 0.498 10 30 ACEEMO N#C[C@@H]1CC[C@@H]2[C@@H](O)CCC[N@@H+]12 259586019 573933187 /nfs/dbraw/zinc/93/31/87/573933187.db2.gz KUBHZNSGPSJZOU-YIZRAAEISA-N 1 1 166.224 0.498 10 30 ACEEMO CCNC(=O)[C@H](C)[NH2+]CC(C)(C)C#N 405123817 573933570 /nfs/dbraw/zinc/93/35/70/573933570.db2.gz JWTROKUBEYTMPF-QMMMGPOBSA-N 1 1 197.282 0.650 10 30 ACEEMO N#C[C@@H]1CC[C@H]2[C@@H](O)CCC[N@H+]12 259586016 573936490 /nfs/dbraw/zinc/93/64/90/573936490.db2.gz KUBHZNSGPSJZOU-CIUDSAMLSA-N 1 1 166.224 0.498 10 30 ACEEMO N#C[C@@H]1CC[C@H]2[C@@H](O)CCC[N@@H+]12 259586016 573936494 /nfs/dbraw/zinc/93/64/94/573936494.db2.gz KUBHZNSGPSJZOU-CIUDSAMLSA-N 1 1 166.224 0.498 10 30 ACEEMO CC[N@@H+](CCOC)CC/C(N)=N/O 42318106 573937310 /nfs/dbraw/zinc/93/73/10/573937310.db2.gz DAJHXJXYWLJDCU-UHFFFAOYSA-N 1 1 189.259 0.091 10 30 ACEEMO CCC(=O)N[C@]1(C#N)CCC[NH2+]C1 238214578 573940434 /nfs/dbraw/zinc/94/04/34/573940434.db2.gz UOBLJCVKQYVPLT-VIFPVBQESA-N 1 1 181.239 0.158 10 30 ACEEMO C#CCCC[N@@H+](C)Cc1nncn1C 308468125 573940276 /nfs/dbraw/zinc/94/02/76/573940276.db2.gz HUZGYKIYTMUDQO-UHFFFAOYSA-N 1 1 192.266 0.660 10 30 ACEEMO C#CCCC[N@H+](C)Cc1nncn1C 308468125 573940281 /nfs/dbraw/zinc/94/02/81/573940281.db2.gz HUZGYKIYTMUDQO-UHFFFAOYSA-N 1 1 192.266 0.660 10 30 ACEEMO C[NH2+]CC#CC[C@H]1CCC[N@H+]1C 258187040 573942376 /nfs/dbraw/zinc/94/23/76/573942376.db2.gz MIGSLLVZWLQRIV-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@](C)(O)CC=O 84996086 573942518 /nfs/dbraw/zinc/94/25/18/573942518.db2.gz WTBWAPXCMCLFDA-SNVBAGLBSA-N 1 1 194.234 0.769 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@@](C)(O)CC=O 84996088 573942726 /nfs/dbraw/zinc/94/27/26/573942726.db2.gz WTBWAPXCMCLFDA-JTQLQIEISA-N 1 1 194.234 0.769 10 30 ACEEMO Cc1c[nH+]c(N)c([C@@](C)(O)CC=O)c1 84996093 573942759 /nfs/dbraw/zinc/94/27/59/573942759.db2.gz CUYGNRFDAOEQBE-JTQLQIEISA-N 1 1 194.234 0.769 10 30 ACEEMO N#CC1(C[NH2+]Cc2ccc[nH]2)COC1 259023103 573943118 /nfs/dbraw/zinc/94/31/18/573943118.db2.gz PSIVQDUWGOAWGB-UHFFFAOYSA-N 1 1 191.234 0.644 10 30 ACEEMO CCCNC(=O)CC[NH2+]CCC#N 45073983 573944649 /nfs/dbraw/zinc/94/46/49/573944649.db2.gz HXZJSNICANQHGD-UHFFFAOYSA-N 1 1 183.255 0.406 10 30 ACEEMO CCc1[nH+]ccn1C[C@H](C)/C(N)=N\O 42419878 573944660 /nfs/dbraw/zinc/94/46/60/573944660.db2.gz OXPYKMJDACUAID-ZETCQYMHSA-N 1 1 196.254 0.828 10 30 ACEEMO CCc1[nH+]ccn1CC/C(N)=N\O 42419875 573944700 /nfs/dbraw/zinc/94/47/00/573944700.db2.gz IXKRIURBLILFCA-UHFFFAOYSA-N 1 1 182.227 0.582 10 30 ACEEMO Cc1c[nH+]c(N)c([C@](C)(O)CC=O)c1 84996090 573944809 /nfs/dbraw/zinc/94/48/09/573944809.db2.gz CUYGNRFDAOEQBE-SNVBAGLBSA-N 1 1 194.234 0.769 10 30 ACEEMO CCc1[nH+]ccn1C[C@@H](C)/C(N)=N\O 42419877 573945479 /nfs/dbraw/zinc/94/54/79/573945479.db2.gz OXPYKMJDACUAID-SSDOTTSWSA-N 1 1 196.254 0.828 10 30 ACEEMO CCO[C@H]1CCC[N@@H+](C[C@@H]2CO2)C1 42422063 573945515 /nfs/dbraw/zinc/94/55/15/573945515.db2.gz SDKYIVJSVNJIHO-VHSXEESVSA-N 1 1 185.267 0.886 10 30 ACEEMO CCO[C@@H]1CCC[N@@H+](C[C@@H]2CO2)C1 42422062 573945867 /nfs/dbraw/zinc/94/58/67/573945867.db2.gz SDKYIVJSVNJIHO-NXEZZACHSA-N 1 1 185.267 0.886 10 30 ACEEMO C#CC[NH2+]Cc1cnoc1C 585364962 573947330 /nfs/dbraw/zinc/94/73/30/573947330.db2.gz URASASAPXRRQDX-UHFFFAOYSA-N 1 1 150.181 0.706 10 30 ACEEMO C[N@H+]1CCC[C@@H](C(=O)CS)C1 259249448 573951421 /nfs/dbraw/zinc/95/14/21/573951421.db2.gz PSXYQRKUJKOQGM-SSDOTTSWSA-N 1 1 173.281 0.827 10 30 ACEEMO O=C[C@@H]1CCCN(c2[nH]cc[nH+]2)C1 104099478 573953367 /nfs/dbraw/zinc/95/33/67/573953367.db2.gz HGHSMRREZSNSNH-MRVPVSSYSA-N 1 1 179.223 0.825 10 30 ACEEMO C[C@]([NH3+])(C#N)CCOC[C@@H]1CCCO1 45207976 573955314 /nfs/dbraw/zinc/95/53/14/573955314.db2.gz IGJMVEWTGVDBGH-VHSXEESVSA-N 1 1 198.266 0.813 10 30 ACEEMO C[C@]([NH3+])(C#N)CCOC[C@H]1CCCO1 45207978 573954607 /nfs/dbraw/zinc/95/46/07/573954607.db2.gz IGJMVEWTGVDBGH-NXEZZACHSA-N 1 1 198.266 0.813 10 30 ACEEMO CO[C@]1(C=O)CCC[N@@H+](C)C1 258461992 573954891 /nfs/dbraw/zinc/95/48/91/573954891.db2.gz HEHVRGMMBGILAG-MRVPVSSYSA-N 1 1 157.213 0.296 10 30 ACEEMO CC#CCC[N@@H+]1C[C@H](OC)[C@H](O)C1 686251481 573954976 /nfs/dbraw/zinc/95/49/76/573954976.db2.gz MZOSIXIAIWOINK-ZJUUUORDSA-N 1 1 183.251 0.091 10 30 ACEEMO CC#CCC[N@H+]1C[C@H](O)[C@@H](OC)C1 686251478 573955107 /nfs/dbraw/zinc/95/51/07/573955107.db2.gz MZOSIXIAIWOINK-UWVGGRQHSA-N 1 1 183.251 0.091 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCOC[C@@H]1CCCO1 45207977 573955264 /nfs/dbraw/zinc/95/52/64/573955264.db2.gz IGJMVEWTGVDBGH-UWVGGRQHSA-N 1 1 198.266 0.813 10 30 ACEEMO CCC[N@@H+](CCO)C[C@H]1CO1 42452698 573957352 /nfs/dbraw/zinc/95/73/52/573957352.db2.gz MWWPZXDDLALEEW-QMMMGPOBSA-N 1 1 159.229 0.090 10 30 ACEEMO CC#CCC[N@H+]1C[C@H](O)[C@H](OC)C1 686251479 573957454 /nfs/dbraw/zinc/95/74/54/573957454.db2.gz MZOSIXIAIWOINK-VHSXEESVSA-N 1 1 183.251 0.091 10 30 ACEEMO CCC[N@@H+](CCO)[C@H](C)CC#N 42452748 573957531 /nfs/dbraw/zinc/95/75/31/573957531.db2.gz YXGQYYFVUHVULW-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)OC[C@H]1CCOC1 127856482 573957624 /nfs/dbraw/zinc/95/76/24/573957624.db2.gz RMGGCWCDJYSKCD-IUCAKERBSA-N 1 1 199.250 0.470 10 30 ACEEMO C[NH+]1CCN([C@@H](C#N)C2CCC2)CC1 87585778 573957863 /nfs/dbraw/zinc/95/78/63/573957863.db2.gz GLWWEWVXBLQUHH-NSHDSACASA-N 1 1 193.294 0.926 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)O[C@@H](C)COC 127864693 573958721 /nfs/dbraw/zinc/95/87/21/573958721.db2.gz OGQRQGFDKFLIRL-YUMQZZPRSA-N 1 1 187.239 0.468 10 30 ACEEMO C[NH+]1CCN([C@H](C#N)C2CCC2)CC1 87585779 573958805 /nfs/dbraw/zinc/95/88/05/573958805.db2.gz GLWWEWVXBLQUHH-LLVKDONJSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@@H+](CC[C@](C)(N)C#N)CC1CC1 45181496 573959300 /nfs/dbraw/zinc/95/93/00/573959300.db2.gz WLPMWNSUPFDEQZ-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO C[N@@H+](CC[C@](C)(N)C#N)C1CC1 45180116 573959372 /nfs/dbraw/zinc/95/93/72/573959372.db2.gz AWXRYKDPHKANEG-VIFPVBQESA-N 1 1 167.256 0.712 10 30 ACEEMO CN[C@@](C)(C#N)CC[N@@H+](C)C1CC1 45180119 573959415 /nfs/dbraw/zinc/95/94/15/573959415.db2.gz FGHYEUFTQFBGHH-SNVBAGLBSA-N 1 1 181.283 0.972 10 30 ACEEMO CC(C)C[N@H+](C)C[C@](C)(N)C#N 45175744 573962363 /nfs/dbraw/zinc/96/23/63/573962363.db2.gz MXHLGKVOXZOFRR-SECBINFHSA-N 1 1 169.272 0.815 10 30 ACEEMO CC(C)C[N@@H+](C)C[C@](C)(N)C#N 45175744 573962365 /nfs/dbraw/zinc/96/23/65/573962365.db2.gz MXHLGKVOXZOFRR-SECBINFHSA-N 1 1 169.272 0.815 10 30 ACEEMO CCCC[N@@H+](CCO)C[C@@H]1CO1 42492933 573962528 /nfs/dbraw/zinc/96/25/28/573962528.db2.gz KAZNKVXGMFXVAN-SECBINFHSA-N 1 1 173.256 0.480 10 30 ACEEMO CS/C(=N\C#N)N[C@@H]1CC[N@H+](C)C1 87587470 573962994 /nfs/dbraw/zinc/96/29/94/573962994.db2.gz HWTPBPDNERSACN-SSDOTTSWSA-N 1 1 198.295 0.480 10 30 ACEEMO CS/C(=N\C#N)N[C@@H]1CC[N@@H+](C)C1 87587470 573962996 /nfs/dbraw/zinc/96/29/96/573962996.db2.gz HWTPBPDNERSACN-SSDOTTSWSA-N 1 1 198.295 0.480 10 30 ACEEMO CS/C(=N\C#N)N[C@H]1CC[N@H+](C)C1 87587469 573963038 /nfs/dbraw/zinc/96/30/38/573963038.db2.gz HWTPBPDNERSACN-ZETCQYMHSA-N 1 1 198.295 0.480 10 30 ACEEMO CS/C(=N\C#N)N[C@H]1CC[N@@H+](C)C1 87587469 573963039 /nfs/dbraw/zinc/96/30/39/573963039.db2.gz HWTPBPDNERSACN-ZETCQYMHSA-N 1 1 198.295 0.480 10 30 ACEEMO C[C@]([NH3+])(C#N)CCSc1nc[nH]n1 45217754 573963132 /nfs/dbraw/zinc/96/31/32/573963132.db2.gz IPVKXRHEZLZFNM-SSDOTTSWSA-N 1 1 197.267 0.528 10 30 ACEEMO C[C@](N)(C#N)CCC[NH+]1CCOCC1 45306707 573967537 /nfs/dbraw/zinc/96/75/37/573967537.db2.gz UFBNDLQVEDBIIA-SNVBAGLBSA-N 1 1 197.282 0.340 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@](C)(O)C=O 85074108 573967708 /nfs/dbraw/zinc/96/77/08/573967708.db2.gz BADMTDYIVVKXOD-SECBINFHSA-N 1 1 180.207 0.379 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](O)CCS)C1 259028848 573967850 /nfs/dbraw/zinc/96/78/50/573967850.db2.gz DPXCPEASNBAGIJ-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO CC(C)[N@@H+](CCC#N)C[C@H](C)C(N)=O 42530688 573967952 /nfs/dbraw/zinc/96/79/52/573967952.db2.gz DVDIFMFTACQDIT-VIFPVBQESA-N 1 1 197.282 0.732 10 30 ACEEMO CN(C)C#CC(=O)[C@H]1CC[N@@H+](C)C1 259253075 573967980 /nfs/dbraw/zinc/96/79/80/573967980.db2.gz PXJFCSRWLXNVLY-VIFPVBQESA-N 1 1 180.251 0.030 10 30 ACEEMO CC[N@H+](CC(C)C)C[C@@H](N)C#N 45308778 573968042 /nfs/dbraw/zinc/96/80/42/573968042.db2.gz AOYPPWPQPCQFAR-VIFPVBQESA-N 1 1 169.272 0.815 10 30 ACEEMO CC[N@@H+](CC(C)C)C[C@@H](N)C#N 45308778 573968044 /nfs/dbraw/zinc/96/80/44/573968044.db2.gz AOYPPWPQPCQFAR-VIFPVBQESA-N 1 1 169.272 0.815 10 30 ACEEMO COCC[N@@H+](C[C@@H]1CO1)C1CC1 42518188 573968065 /nfs/dbraw/zinc/96/80/65/573968065.db2.gz XNHCLKDARTWTEL-SECBINFHSA-N 1 1 171.240 0.496 10 30 ACEEMO CCC[N@H+](C[C@H](N)C#N)C(C)C 45309605 573969342 /nfs/dbraw/zinc/96/93/42/573969342.db2.gz BGTDOMSOERJERF-SECBINFHSA-N 1 1 169.272 0.958 10 30 ACEEMO CCC[N@@H+](C[C@H](N)C#N)C(C)C 45309605 573969346 /nfs/dbraw/zinc/96/93/46/573969346.db2.gz BGTDOMSOERJERF-SECBINFHSA-N 1 1 169.272 0.958 10 30 ACEEMO C[C@@](N)(C#N)CCC[NH+]1CCOCC1 45306709 573969449 /nfs/dbraw/zinc/96/94/49/573969449.db2.gz UFBNDLQVEDBIIA-JTQLQIEISA-N 1 1 197.282 0.340 10 30 ACEEMO N#CC[C@H]([NH3+])c1cn[nH]c1 259590112 573969680 /nfs/dbraw/zinc/96/96/80/573969680.db2.gz BWBQNGKLNYFBJH-LURJTMIESA-N 1 1 136.158 0.323 10 30 ACEEMO CCCC[N@H+](CC)C[C@H](N)C#N 45305761 573969825 /nfs/dbraw/zinc/96/98/25/573969825.db2.gz FZARYJSUUBQPEO-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCCC[N@@H+](CC)C[C@H](N)C#N 45305761 573969830 /nfs/dbraw/zinc/96/98/30/573969830.db2.gz FZARYJSUUBQPEO-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)OCC1CC1 127818150 573972167 /nfs/dbraw/zinc/97/21/67/573972167.db2.gz BQECSIGNYMWRMP-QMMMGPOBSA-N 1 1 169.224 0.843 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OCCC 127814064 573972284 /nfs/dbraw/zinc/97/22/84/573972284.db2.gz QSKIZLJRPIAHIY-SSDOTTSWSA-N 1 1 157.213 0.843 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OCC1CC1 127818370 573972379 /nfs/dbraw/zinc/97/23/79/573972379.db2.gz BQECSIGNYMWRMP-MRVPVSSYSA-N 1 1 169.224 0.843 10 30 ACEEMO CO[C@@H](C)C[N@@H+](C)CCC=O 393501793 573972490 /nfs/dbraw/zinc/97/24/90/573972490.db2.gz LMVQRQUZIZTUJW-QMMMGPOBSA-N 1 1 159.229 0.542 10 30 ACEEMO C[C@]([NH3+])(C#N)CCCn1cncn1 45322038 573972507 /nfs/dbraw/zinc/97/25/07/573972507.db2.gz CVOZWEMNRCNOLJ-MRVPVSSYSA-N 1 1 179.227 0.299 10 30 ACEEMO C[C@]([NH3+])(C#N)CCCCn1cncn1 45321967 573972647 /nfs/dbraw/zinc/97/26/47/573972647.db2.gz SUFUGXAXFVIMOK-SECBINFHSA-N 1 1 193.254 0.689 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)O[C@@H](C)CC 127817448 573972729 /nfs/dbraw/zinc/97/27/29/573972729.db2.gz BARLUWSMGNDXMB-JGVFFNPUSA-N 1 1 169.224 0.679 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCCn1cncn1 45321970 573972763 /nfs/dbraw/zinc/97/27/63/573972763.db2.gz SUFUGXAXFVIMOK-VIFPVBQESA-N 1 1 193.254 0.689 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)OCCC 127814784 573972890 /nfs/dbraw/zinc/97/28/90/573972890.db2.gz FHISNXPSYYDINE-ZETCQYMHSA-N 1 1 155.197 0.290 10 30 ACEEMO C[C@]([NH3+])(C#N)CCCn1cccn1 45321934 573972894 /nfs/dbraw/zinc/97/28/94/573972894.db2.gz RBQBQCFGFOWZSX-SECBINFHSA-N 1 1 178.239 0.904 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)O[C@H](C)CC 127817687 573975161 /nfs/dbraw/zinc/97/51/61/573975161.db2.gz BARLUWSMGNDXMB-SFYZADRCSA-N 1 1 169.224 0.679 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)OCC1CC1 127818865 573975277 /nfs/dbraw/zinc/97/52/77/573975277.db2.gz ZVUDPRWOTKOYEZ-MRVPVSSYSA-N 1 1 167.208 0.290 10 30 ACEEMO CCN[C@H](C#N)Cn1cc[nH+]c1CC 45322937 573975641 /nfs/dbraw/zinc/97/56/41/573975641.db2.gz QYQMYXRVSYNQPR-SECBINFHSA-N 1 1 192.266 0.947 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCn1cccn1 45321936 573975801 /nfs/dbraw/zinc/97/58/01/573975801.db2.gz RBQBQCFGFOWZSX-VIFPVBQESA-N 1 1 178.239 0.904 10 30 ACEEMO COCCCC[N@@H+](C)CCC=O 397344253 573975813 /nfs/dbraw/zinc/97/58/13/573975813.db2.gz IBLAPWOMXUMASV-UHFFFAOYSA-N 1 1 173.256 0.934 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@H](C)C(=O)NC 42562740 573976072 /nfs/dbraw/zinc/97/60/72/573976072.db2.gz SDXHVPKXQOLUIR-HTQZYQBOSA-N 1 1 183.255 0.403 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OCCOCC 127824544 573976212 /nfs/dbraw/zinc/97/62/12/573976212.db2.gz BOCHTPOYZFGRSL-MRVPVSSYSA-N 1 1 187.239 0.470 10 30 ACEEMO CN[C@@H](C=O)[C@@H]1CCC[N@@H+](C)C1 259256070 573978558 /nfs/dbraw/zinc/97/85/58/573978558.db2.gz HKEZQSSAQJQJPO-BDAKNGLRSA-N 1 1 170.256 0.115 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@@H](C)C(=O)NC 42562736 573978583 /nfs/dbraw/zinc/97/85/83/573978583.db2.gz SDXHVPKXQOLUIR-JGVFFNPUSA-N 1 1 183.255 0.403 10 30 ACEEMO CN[C@H](C=O)[C@H]1CCC[N@@H+](C)C1 259256074 573979918 /nfs/dbraw/zinc/97/99/18/573979918.db2.gz HKEZQSSAQJQJPO-DTWKUNHWSA-N 1 1 170.256 0.115 10 30 ACEEMO CC[C@@H](CC#N)N[C@H]1CC[N@H+](C)C1 42546707 573980249 /nfs/dbraw/zinc/98/02/49/573980249.db2.gz ZMGGMHIBPOXKND-UWVGGRQHSA-N 1 1 181.283 0.972 10 30 ACEEMO CC[C@@H](CC#N)N[C@H]1CC[N@@H+](C)C1 42546707 573980256 /nfs/dbraw/zinc/98/02/56/573980256.db2.gz ZMGGMHIBPOXKND-UWVGGRQHSA-N 1 1 181.283 0.972 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@@H](C)C(=O)N(C)C 42570667 573983385 /nfs/dbraw/zinc/98/33/85/573983385.db2.gz YSXMITAOYCISDB-SFYZADRCSA-N 1 1 183.255 0.212 10 30 ACEEMO CC1(C)COC(NCCS)=[NH+]1 238232787 573992674 /nfs/dbraw/zinc/99/26/74/573992674.db2.gz NBYRWMKYMFBMFX-UHFFFAOYSA-N 1 1 174.269 0.671 10 30 ACEEMO C#C[C@]1(O)CC[N@H+]2CCC[C@@H]21 123331179 573993153 /nfs/dbraw/zinc/99/31/53/573993153.db2.gz BHGOBOFCYHFGJA-BDAKNGLRSA-N 1 1 151.209 0.219 10 30 ACEEMO CC[N@@H+](C)CC#CCCC=O 238234657 573995099 /nfs/dbraw/zinc/99/50/99/573995099.db2.gz ZCNDFTVMAOVMCB-UHFFFAOYSA-N 1 1 153.225 0.921 10 30 ACEEMO CN(C)[C@]1(C#N)CC[N@H+]2CCC[C@@H]21 123362124 574004777 /nfs/dbraw/zinc/00/47/77/574004777.db2.gz UWHXEQKNMZYCGR-ZJUUUORDSA-N 1 1 179.267 0.678 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1CC#CCO 258199722 574005137 /nfs/dbraw/zinc/00/51/37/574005137.db2.gz NGBDMMRTFJQUID-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C[N@H+]1CCCC[C@H]1CC#CCO 258199721 574006818 /nfs/dbraw/zinc/00/68/18/574006818.db2.gz NGBDMMRTFJQUID-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C[N@H+]1CC[C@@H](NC(=O)C2(C#N)CC2)C1 87671686 574006889 /nfs/dbraw/zinc/00/68/89/574006889.db2.gz NOSGVSXMQSONRI-MRVPVSSYSA-N 1 1 193.250 0.110 10 30 ACEEMO C[N@H+]1CCC[C@@H](C#CC=O)C1 258203929 574009778 /nfs/dbraw/zinc/00/97/78/574009778.db2.gz NNJWCGMAWDBDPQ-VIFPVBQESA-N 1 1 151.209 0.531 10 30 ACEEMO C=C1O[C@H](CO)C[N@@H+](CC)C1(C)C 238245849 574010867 /nfs/dbraw/zinc/01/08/67/574010867.db2.gz UONHDOBEZPIRTC-VIFPVBQESA-N 1 1 185.267 0.992 10 30 ACEEMO C=C1O[C@H](CO)C[N@H+](CC)C1(C)C 238245849 574010872 /nfs/dbraw/zinc/01/08/72/574010872.db2.gz UONHDOBEZPIRTC-VIFPVBQESA-N 1 1 185.267 0.992 10 30 ACEEMO C=C(CO)[C@H]1CC[N@H+](CC)C1 238242590 574011957 /nfs/dbraw/zinc/01/19/57/574011957.db2.gz ZSJPVANWWBRWQU-VIFPVBQESA-N 1 1 155.241 0.877 10 30 ACEEMO Cc1c[nH+]c2n1C[C@@H](C#N)C2 259592718 574012000 /nfs/dbraw/zinc/01/20/00/574012000.db2.gz BZXSGWVHTJVOTQ-SSDOTTSWSA-N 1 1 147.181 0.887 10 30 ACEEMO C[N@H+]1CCC[C@H](C2(C=O)COC2)C1 259273988 574012188 /nfs/dbraw/zinc/01/21/88/574012188.db2.gz PAKWWVRBVCLGKV-VIFPVBQESA-N 1 1 183.251 0.544 10 30 ACEEMO CC(C)COC(=O)[C@@H]([NH3+])CCS 48634913 574013052 /nfs/dbraw/zinc/01/30/52/574013052.db2.gz MMUBJRYOFPBCCZ-ZETCQYMHSA-N 1 1 191.296 0.833 10 30 ACEEMO Cc1c([C@H](C#N)C[NH3+])cnn1C 259592716 574014361 /nfs/dbraw/zinc/01/43/61/574014361.db2.gz GBZLATFBOPPQRZ-ZETCQYMHSA-N 1 1 164.212 0.294 10 30 ACEEMO CC(C)COC(=O)[C@H]([NH3+])CCS 48634910 574014517 /nfs/dbraw/zinc/01/45/17/574014517.db2.gz MMUBJRYOFPBCCZ-SSDOTTSWSA-N 1 1 191.296 0.833 10 30 ACEEMO Cc1c[nH+]c2n1C[C@H](C#N)C2 259592724 574014664 /nfs/dbraw/zinc/01/46/64/574014664.db2.gz BZXSGWVHTJVOTQ-ZETCQYMHSA-N 1 1 147.181 0.887 10 30 ACEEMO Cc1c([C@@H](C#N)C[NH3+])cnn1C 259592707 574014741 /nfs/dbraw/zinc/01/47/41/574014741.db2.gz GBZLATFBOPPQRZ-SSDOTTSWSA-N 1 1 164.212 0.294 10 30 ACEEMO C[N@H+]1CCC[C@@H](C2(C=O)COC2)C1 259273986 574014982 /nfs/dbraw/zinc/01/49/82/574014982.db2.gz PAKWWVRBVCLGKV-SECBINFHSA-N 1 1 183.251 0.544 10 30 ACEEMO Cc1cc([C@H]([NH3+])CC#N)cnc1N 104514229 574021329 /nfs/dbraw/zinc/02/13/29/574021329.db2.gz WBSYOMZLXZTZCM-MRVPVSSYSA-N 1 1 176.223 0.886 10 30 ACEEMO C[N@H+]1CC[C@@H](C2(C#N)COC2)C1 259277298 574021950 /nfs/dbraw/zinc/02/19/50/574021950.db2.gz PDLRTITXYFIJSX-MRVPVSSYSA-N 1 1 166.224 0.478 10 30 ACEEMO N#CC[C@@H]([NH3+])c1cncc(N)c1 104515787 574022308 /nfs/dbraw/zinc/02/23/08/574022308.db2.gz FEEOELPUKHTMKJ-MRVPVSSYSA-N 1 1 162.196 0.577 10 30 ACEEMO N#CC[C@@H]([NH3+])c1ccc(N)cc1CO 104510070 574022761 /nfs/dbraw/zinc/02/27/61/574022761.db2.gz AZPVNDLCEVAULL-SNVBAGLBSA-N 1 1 191.234 0.675 10 30 ACEEMO C[N@H+]1CC[C@H](C2(C#N)COC2)C1 259277302 574022864 /nfs/dbraw/zinc/02/28/64/574022864.db2.gz PDLRTITXYFIJSX-QMMMGPOBSA-N 1 1 166.224 0.478 10 30 ACEEMO C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCCC#N 85286152 574027892 /nfs/dbraw/zinc/02/78/92/574027892.db2.gz SFETXJKBPNHYER-GMTAPVOTSA-N 1 1 193.294 0.830 10 30 ACEEMO C[C@H]1CSCC[N@@H+]1CC=O 112086582 574031607 /nfs/dbraw/zinc/03/16/07/574031607.db2.gz USWZQPZBVLHDID-ZETCQYMHSA-N 1 1 159.254 0.623 10 30 ACEEMO C[C@H]1CSCC[N@H+]1CC=O 112086582 574031612 /nfs/dbraw/zinc/03/16/12/574031612.db2.gz USWZQPZBVLHDID-ZETCQYMHSA-N 1 1 159.254 0.623 10 30 ACEEMO N/C(=N\O)[C@H]1CCC[N@@H+](CCF)C1 87775679 574031976 /nfs/dbraw/zinc/03/19/76/574031976.db2.gz OYUBDABJVXTOKA-ZETCQYMHSA-N 1 1 189.234 0.414 10 30 ACEEMO C[N@H+]1CC[C@@H](C(F)(F)C=O)C1 258468899 574032277 /nfs/dbraw/zinc/03/22/77/574032277.db2.gz HWMPDXJWUVIKSF-ZCFIWIBFSA-N 1 1 163.167 0.772 10 30 ACEEMO COC(=O)[C@H]([NH3+])CC#C[Si](C)(C)C 197923499 574038637 /nfs/dbraw/zinc/03/86/37/574038637.db2.gz MJZLPOJQGOMAJQ-MRVPVSSYSA-N 1 1 199.326 0.758 10 30 ACEEMO C[C@@H](N)[C@H]([NH3+])c1cccc(C#N)c1 306989376 574039048 /nfs/dbraw/zinc/03/90/48/574039048.db2.gz HFIUQJFOXFLUOO-XCBNKYQSSA-N 1 1 175.235 0.905 10 30 ACEEMO C#CCNc1cc[nH+]cc1C(=O)OC 1163368337 760838699 /nfs/dbraw/zinc/83/86/99/760838699.db2.gz WKAUYYZVRFMXBI-UHFFFAOYSA-N 1 1 190.202 0.335 10 30 ACEEMO N#CC1CC[NH+](CC2=NOCC2)CC1 1167252165 760862525 /nfs/dbraw/zinc/86/25/25/760862525.db2.gz VQLWWDKDNTUNIH-UHFFFAOYSA-N 1 1 193.250 0.998 10 30 ACEEMO CC[C@@H](C)[NH+]1CC(O)(CC#N)C1 1169629893 760983425 /nfs/dbraw/zinc/98/34/25/760983425.db2.gz RJCACZVEFPNROG-MRVPVSSYSA-N 1 1 168.240 0.745 10 30 ACEEMO CC[C@@H]1C[C@H]1C[NH+]1CC(O)(CC#N)C1 1169629913 760984647 /nfs/dbraw/zinc/98/46/47/760984647.db2.gz RTPJDEZFHVAUQN-ZJUUUORDSA-N 1 1 194.278 0.993 10 30 ACEEMO CC[C@H](C)[NH+]1CC(O)(CC#N)C1 1169629894 760985209 /nfs/dbraw/zinc/98/52/09/760985209.db2.gz RJCACZVEFPNROG-QMMMGPOBSA-N 1 1 168.240 0.745 10 30 ACEEMO C=C[C@@H](CO)Nc1nc(NC)cc[nH+]1 1169780287 760986325 /nfs/dbraw/zinc/98/63/25/760986325.db2.gz QXUZHEYTWVLOND-ZETCQYMHSA-N 1 1 194.238 0.477 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/nfs/dbraw/zinc/26/40/89/767264089.db2.gz MNKOTOBOQUGUKU-QMMMGPOBSA-N 1 1 168.196 0.311 10 30 ACEEMO C=C[C@H](O)C[NH2+]Cc1nnc(C)o1 1253610249 767266975 /nfs/dbraw/zinc/26/69/75/767266975.db2.gz RWKPUIBNDJRPAD-ZETCQYMHSA-N 1 1 183.211 0.015 10 30 ACEEMO C=C[C@@H](O)C[NH2+]Cc1nnc(C)o1 1253610248 767268799 /nfs/dbraw/zinc/26/87/99/767268799.db2.gz RWKPUIBNDJRPAD-SSDOTTSWSA-N 1 1 183.211 0.015 10 30 ACEEMO CC[C@H](CC#N)[N@H+](C)CCO 37899274 1169077669 /nfs/dbraw/zinc/07/76/69/1169077669.db2.gz NIYFZQFPTUIIGH-MRVPVSSYSA-N 1 1 156.229 0.603 10 30 ACEEMO CC[C@H](CC#N)[N@@H+](C)CCO 37899274 1169077676 /nfs/dbraw/zinc/07/76/76/1169077676.db2.gz NIYFZQFPTUIIGH-MRVPVSSYSA-N 1 1 156.229 0.603 10 30 ACEEMO C=CCC[N@@H+](C)CCO 70595468 1169101521 /nfs/dbraw/zinc/10/15/21/1169101521.db2.gz KGFUYBSSMKTDRQ-UHFFFAOYSA-N 1 1 129.203 0.487 10 30 ACEEMO COCC[N@@H+]1CC[C@@H](C#N)C1 84426845 1169119745 /nfs/dbraw/zinc/11/97/45/1169119745.db2.gz ZWYLVARMTBZLHN-QMMMGPOBSA-N 1 1 154.213 0.478 10 30 ACEEMO COCC[N@H+]1CC[C@@H](C#N)C1 84426845 1169119751 /nfs/dbraw/zinc/11/97/51/1169119751.db2.gz ZWYLVARMTBZLHN-QMMMGPOBSA-N 1 1 154.213 0.478 10 30 ACEEMO COCC[N@@H+]1CC[C@H](C#N)C1 84426844 1169119926 /nfs/dbraw/zinc/11/99/26/1169119926.db2.gz ZWYLVARMTBZLHN-MRVPVSSYSA-N 1 1 154.213 0.478 10 30 ACEEMO COCC[N@H+]1CC[C@H](C#N)C1 84426844 1169119929 /nfs/dbraw/zinc/11/99/29/1169119929.db2.gz ZWYLVARMTBZLHN-MRVPVSSYSA-N 1 1 154.213 0.478 10 30 ACEEMO COCCC[N@H+]1CC[C@@H](C#N)C1 84429296 1169120573 /nfs/dbraw/zinc/12/05/73/1169120573.db2.gz JFJRIZZCFHTELN-VIFPVBQESA-N 1 1 168.240 0.868 10 30 ACEEMO COCCC[N@H+]1CC[C@H](C#N)C1 84429291 1169120716 /nfs/dbraw/zinc/12/07/16/1169120716.db2.gz JFJRIZZCFHTELN-SECBINFHSA-N 1 1 168.240 0.868 10 30 ACEEMO C#CCNC(=O)C[N@@H+](C)CC1CCC1 96478036 1169132050 /nfs/dbraw/zinc/13/20/50/1169132050.db2.gz PKYPICUEWKFUTJ-UHFFFAOYSA-N 1 1 194.278 0.468 10 30 ACEEMO C[NH2+]Cc1csc(C(=O)CC#N)n1 757122020 673914963 /nfs/dbraw/zinc/91/49/63/673914963.db2.gz DJBTVGNBUQVARQ-UHFFFAOYSA-N 1 1 195.247 0.959 10 30 ACEEMO C#CC[N@H+](C)[C@H](CO)C(=C)C 307728822 673922212 /nfs/dbraw/zinc/92/22/12/673922212.db2.gz IAMGMQPVMYFFCE-SECBINFHSA-N 1 1 153.225 0.488 10 30 ACEEMO COCC[N@@H+](C)CCO[C@@H](C)C#N 308174780 673927839 /nfs/dbraw/zinc/92/78/39/673927839.db2.gz DUUYLHIHOCWTSW-VIFPVBQESA-N 1 1 186.255 0.493 10 30 ACEEMO C#CCCC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 308180750 673928283 /nfs/dbraw/zinc/92/82/83/673928283.db2.gz GEUJIDWYEPFLQC-WDEREUQCSA-N 1 1 179.263 0.714 10 30 ACEEMO C#CCCC[N@@H+]1C[C@H]2C[C@@]2(CO)C1 308180748 673928425 /nfs/dbraw/zinc/92/84/25/673928425.db2.gz GEUJIDWYEPFLQC-MNOVXSKESA-N 1 1 179.263 0.714 10 30 ACEEMO C#CCC[N@H+]1C[C@H](OC)C[C@H]1CO 308261454 673929142 /nfs/dbraw/zinc/92/91/42/673929142.db2.gz MTXDCRDVBDZKSF-VHSXEESVSA-N 1 1 183.251 0.091 10 30 ACEEMO C#CCCC[N@H+](C)[C@@H](C)C(=O)OC 308460219 673931161 /nfs/dbraw/zinc/93/11/61/673931161.db2.gz HCSAAXGJUZUDIS-VIFPVBQESA-N 1 1 183.251 0.893 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1C[C@@H]1CNC(=O)C1 934458999 673936878 /nfs/dbraw/zinc/93/68/78/673936878.db2.gz HDDWADJFRGDAET-VHSXEESVSA-N 1 1 194.278 0.773 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1CC(=O)N(C)OC 934458738 673936479 /nfs/dbraw/zinc/93/64/79/673936479.db2.gz ACAYCJDMQMCGBO-SECBINFHSA-N 1 1 198.266 0.657 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1C[C@H]1CNC(=O)C1 934459000 673936497 /nfs/dbraw/zinc/93/64/97/673936497.db2.gz HDDWADJFRGDAET-ZJUUUORDSA-N 1 1 194.278 0.773 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1CC(=O)N(C)OC 934458740 673936556 /nfs/dbraw/zinc/93/65/56/673936556.db2.gz ACAYCJDMQMCGBO-VIFPVBQESA-N 1 1 198.266 0.657 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@H](C)C(N)=O 934460467 673936633 /nfs/dbraw/zinc/93/66/33/673936633.db2.gz JLNRMZJNMVFMEX-SFYZADRCSA-N 1 1 168.240 0.511 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1C[C@@H]1CNC(=O)C1 934458997 673936648 /nfs/dbraw/zinc/93/66/48/673936648.db2.gz HDDWADJFRGDAET-UWVGGRQHSA-N 1 1 194.278 0.773 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@@H](C)C(N)=O 934460468 673936733 /nfs/dbraw/zinc/93/67/33/673936733.db2.gz JLNRMZJNMVFMEX-YUMQZZPRSA-N 1 1 168.240 0.511 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1[C@@H](C)C(N)=O 934460465 673936817 /nfs/dbraw/zinc/93/68/17/673936817.db2.gz JLNRMZJNMVFMEX-JGVFFNPUSA-N 1 1 168.240 0.511 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1CCOCCO 934460580 673936827 /nfs/dbraw/zinc/93/68/27/673936827.db2.gz QRUSARIZLLJVCJ-SNVBAGLBSA-N 1 1 185.267 0.646 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1C[C@H]1CNC(=O)C1 934458995 673936845 /nfs/dbraw/zinc/93/68/45/673936845.db2.gz HDDWADJFRGDAET-NXEZZACHSA-N 1 1 194.278 0.773 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1[C@H](C)C(N)=O 934460463 673936894 /nfs/dbraw/zinc/93/68/94/673936894.db2.gz JLNRMZJNMVFMEX-HTQZYQBOSA-N 1 1 168.240 0.511 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1CCOCCO 934460579 673936943 /nfs/dbraw/zinc/93/69/43/673936943.db2.gz QRUSARIZLLJVCJ-JTQLQIEISA-N 1 1 185.267 0.646 10 30 ACEEMO C[N@@H+](CCO)Cc1cncc(C#N)c1 721532797 673938269 /nfs/dbraw/zinc/93/82/69/673938269.db2.gz RWQUWPDFSYOYKC-UHFFFAOYSA-N 1 1 191.234 0.377 10 30 ACEEMO C#CCC[N@H+](C)[C@@H](C)CO 158892682 673939047 /nfs/dbraw/zinc/93/90/47/673939047.db2.gz WEZXSIBDYSTSFO-QMMMGPOBSA-N 1 1 141.214 0.322 10 30 ACEEMO C=CCCNC(=O)c1ncoc1C[NH3+] 721377349 673940061 /nfs/dbraw/zinc/94/00/61/673940061.db2.gz FOCWTUKCFFFMIE-UHFFFAOYSA-N 1 1 195.222 0.439 10 30 ACEEMO C=C[C@H](C)NC(=O)c1ncoc1C[NH3+] 721377252 673940090 /nfs/dbraw/zinc/94/00/90/673940090.db2.gz DMFMFVSXYMOBTE-LURJTMIESA-N 1 1 195.222 0.438 10 30 ACEEMO C=C[C@@H](C)NC(=O)c1ncoc1C[NH3+] 721377254 673940111 /nfs/dbraw/zinc/94/01/11/673940111.db2.gz DMFMFVSXYMOBTE-ZCFIWIBFSA-N 1 1 195.222 0.438 10 30 ACEEMO C=CCNC(=O)c1ncoc1C[NH3+] 721372697 673940136 /nfs/dbraw/zinc/94/01/36/673940136.db2.gz KFMCLGAORCHUKF-UHFFFAOYSA-N 1 1 181.195 0.049 10 30 ACEEMO C[C@@H](CC#N)[NH2+]CC[S@](C)=O 124351874 1169166167 /nfs/dbraw/zinc/16/61/67/1169166167.db2.gz XNMNOUONVZLGPY-WRWORJQWSA-N 1 1 174.269 0.257 10 30 ACEEMO C[C@H](CC#N)[NH2+]CC[S@](C)=O 124352141 1169167376 /nfs/dbraw/zinc/16/73/76/1169167376.db2.gz XNMNOUONVZLGPY-RDDDGLTNSA-N 1 1 174.269 0.257 10 30 ACEEMO C[C@@H](CC#N)[NH2+]CC[S@@](C)=O 124352342 1169167970 /nfs/dbraw/zinc/16/79/70/1169167970.db2.gz XNMNOUONVZLGPY-CPCISQLKSA-N 1 1 174.269 0.257 10 30 ACEEMO C[C@H](CC#N)[NH2+]CC[S@@](C)=O 124352606 1169168337 /nfs/dbraw/zinc/16/83/37/1169168337.db2.gz XNMNOUONVZLGPY-HQJQHLMTSA-N 1 1 174.269 0.257 10 30 ACEEMO CC#CCC[NH2+]Cc1ncnn1CC 125675558 1169173389 /nfs/dbraw/zinc/17/33/89/1169173389.db2.gz AVRITMBJEFEIIL-UHFFFAOYSA-N 1 1 192.266 0.801 10 30 ACEEMO CC#CCC[NH2+]Cc1ncnn1C 125692262 1169173687 /nfs/dbraw/zinc/17/36/87/1169173687.db2.gz GSXJPAWIANLYLM-UHFFFAOYSA-N 1 1 178.239 0.318 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](C(C)(C)O)C1 721789579 673955350 /nfs/dbraw/zinc/95/53/50/673955350.db2.gz RFOKZKVOIJWPRR-SECBINFHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](C(C)(C)O)C1 721789582 673955536 /nfs/dbraw/zinc/95/55/36/673955536.db2.gz RFOKZKVOIJWPRR-VIFPVBQESA-N 1 1 167.252 0.712 10 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/nfs/dbraw/zinc/19/11/66/1169191166.db2.gz STHSNANZODUEQB-QMMMGPOBSA-N 1 1 195.266 0.404 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](C(=O)OC)[C@@H](C)C1 227824207 673970011 /nfs/dbraw/zinc/97/00/11/673970011.db2.gz RPLMETXGOGMDJZ-VHSXEESVSA-N 1 1 195.262 0.751 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 60253158 673970022 /nfs/dbraw/zinc/97/00/22/673970022.db2.gz YMPCLJMOJXCNPL-IUCAKERBSA-N 1 1 183.251 0.913 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C)[C@@H](C(=O)OC)C1 60253156 673970200 /nfs/dbraw/zinc/97/02/00/673970200.db2.gz YMPCLJMOJXCNPL-BDAKNGLRSA-N 1 1 183.251 0.913 10 30 ACEEMO C#CC[N@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 87400435 673970451 /nfs/dbraw/zinc/97/04/51/673970451.db2.gz KHUJMVFIWIDITR-IUCAKERBSA-N 1 1 181.235 0.361 10 30 ACEEMO C#CC[N@H+]1C[C@@H](C)[C@@H](C(=O)OC)C1 87400434 673970626 /nfs/dbraw/zinc/97/06/26/673970626.db2.gz KHUJMVFIWIDITR-BDAKNGLRSA-N 1 1 181.235 0.361 10 30 ACEEMO C[C@H](CC#N)[NH2+]CCNC(=O)C1CC1 135053679 1169192040 /nfs/dbraw/zinc/19/20/40/1169192040.db2.gz STHSNANZODUEQB-MRVPVSSYSA-N 1 1 195.266 0.404 10 30 ACEEMO C#CCC[N@@H+]1CCC(=O)[C@H](C)C1 69790665 673974542 /nfs/dbraw/zinc/97/45/42/673974542.db2.gz AUFJCGWWJOQIDS-SECBINFHSA-N 1 1 165.236 0.921 10 30 ACEEMO C#CCC[N@H+]1CCC(=O)[C@H](C)C1 69790665 673974544 /nfs/dbraw/zinc/97/45/44/673974544.db2.gz AUFJCGWWJOQIDS-SECBINFHSA-N 1 1 165.236 0.921 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@H]1C1OCCO1 728173479 673975050 /nfs/dbraw/zinc/97/50/50/673975050.db2.gz DXERIXWVVLERNZ-JTQLQIEISA-N 1 1 195.262 0.847 10 30 ACEEMO C#CC[N@H+]1CCCC[C@H]1C1OCCO1 728173479 673975051 /nfs/dbraw/zinc/97/50/51/673975051.db2.gz DXERIXWVVLERNZ-JTQLQIEISA-N 1 1 195.262 0.847 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@@H]1C1OCCO1 728173481 673975206 /nfs/dbraw/zinc/97/52/06/673975206.db2.gz DXERIXWVVLERNZ-SNVBAGLBSA-N 1 1 195.262 0.847 10 30 ACEEMO C#CC[N@H+]1CCCC[C@@H]1C1OCCO1 728173481 673975210 /nfs/dbraw/zinc/97/52/10/673975210.db2.gz DXERIXWVVLERNZ-SNVBAGLBSA-N 1 1 195.262 0.847 10 30 ACEEMO C=CCOCC[N@@H+]1C[C@@H](C)[C@H](CO)C1 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/nfs/dbraw/zinc/06/98/84/674069884.db2.gz RIWNBJCZZQEFAW-GHMZBOCLSA-N 1 1 178.279 0.788 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2[C@H]1CCCN2C 720434075 674069886 /nfs/dbraw/zinc/06/98/86/674069886.db2.gz RIWNBJCZZQEFAW-GHMZBOCLSA-N 1 1 178.279 0.788 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2[C@H]1CCCN2C 720434075 674069888 /nfs/dbraw/zinc/06/98/88/674069888.db2.gz RIWNBJCZZQEFAW-GHMZBOCLSA-N 1 1 178.279 0.788 10 30 ACEEMO C=CCCN[C@H]1CCC[NH2+]C1 168560023 1169288990 /nfs/dbraw/zinc/28/89/90/1169288990.db2.gz KFLVEOGBRINXJD-VIFPVBQESA-N 1 1 154.257 0.904 10 30 ACEEMO C#CC[N@@H+]1CCO[C@@]2(CCOC2)C1 306507667 674073860 /nfs/dbraw/zinc/07/38/60/674073860.db2.gz YROWLTYNLYHKBT-JTQLQIEISA-N 1 1 181.235 0.111 10 30 ACEEMO C#CC[N@H+]1CCO[C@@]2(CCOC2)C1 306507667 674073864 /nfs/dbraw/zinc/07/38/64/674073864.db2.gz YROWLTYNLYHKBT-JTQLQIEISA-N 1 1 181.235 0.111 10 30 ACEEMO C#CC[N@@H+]1CCO[C@]2(CCOC2)C1 306507668 674073928 /nfs/dbraw/zinc/07/39/28/674073928.db2.gz YROWLTYNLYHKBT-SNVBAGLBSA-N 1 1 181.235 0.111 10 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CMZRTJOOPAYFGK-QMMMGPOBSA-N 1 1 174.313 0.648 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](C)[C@@H](O)C1 221480235 1169352662 /nfs/dbraw/zinc/35/26/62/1169352662.db2.gz ZOOJTKQYBDJQEJ-ZJUUUORDSA-N 1 1 167.252 0.712 10 30 ACEEMO CC[C@H](CC#N)[N@H+]1CC[C@@H](CO)C1 225975342 1169374721 /nfs/dbraw/zinc/37/47/21/1169374721.db2.gz LYXFQDLTAQQOIJ-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H](CC#N)[N@H+]1CC[C@@H](CO)C1 225975328 1169375860 /nfs/dbraw/zinc/37/58/60/1169375860.db2.gz LYXFQDLTAQQOIJ-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@@H](C(N)=O)C1 231637194 1169404315 /nfs/dbraw/zinc/40/43/15/1169404315.db2.gz DULGXKSZDJPFHP-SECBINFHSA-N 1 1 180.251 0.207 10 30 ACEEMO CC[C@@H](CC#N)[N@@H+](C)CCC(=O)NC 233865559 1169413256 /nfs/dbraw/zinc/41/32/56/1169413256.db2.gz RMONNZKLSNEIIA-VIFPVBQESA-N 1 1 197.282 0.747 10 30 ACEEMO CC[C@@H](CC#N)[N@H+]1CC[C@@H](C(N)=O)C1 233866673 1169413394 /nfs/dbraw/zinc/41/33/94/1169413394.db2.gz DXRDAOQLEFGYHX-BDAKNGLRSA-N 1 1 195.266 0.486 10 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/nfs/dbraw/zinc/44/09/15/1169440915.db2.gz GNWYNHKWJUEUPU-QMMMGPOBSA-N 1 1 153.229 0.146 10 30 ACEEMO C[N@H+]1CCC[C@H](N2CC[C@@H](C#N)C2)C1 259460058 1169440923 /nfs/dbraw/zinc/44/09/23/1169440923.db2.gz WXPZMIMNKUIMJI-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@H](N2CCC[C@H](C#N)C2)C1 259797123 1169442419 /nfs/dbraw/zinc/44/24/19/1169442419.db2.gz BXSQWOYCIRYIOC-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@@H](N2CCC[C@H](C#N)C2)C1 259797121 1169443134 /nfs/dbraw/zinc/44/31/34/1169443134.db2.gz BXSQWOYCIRYIOC-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@@H](N2CCC[C@@H](C#N)C2)C1 259797128 1169443673 /nfs/dbraw/zinc/44/36/73/1169443673.db2.gz BXSQWOYCIRYIOC-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@H](N2CCC[C@@H](C#N)C2)C1 259797127 1169443952 /nfs/dbraw/zinc/44/39/52/1169443952.db2.gz BXSQWOYCIRYIOC-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@H](N2CCC(C#N)CC2)C1 260101210 1169445132 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261000816 1169451374 /nfs/dbraw/zinc/45/13/74/1169451374.db2.gz SRINOPQPYCTEML-SNVBAGLBSA-N 1 1 182.267 0.994 10 30 ACEEMO C[N@@H+]1CCO[C@@H](COCCC#N)C1 261041637 1169452623 /nfs/dbraw/zinc/45/26/23/1169452623.db2.gz CVFOXMNHIRYWIN-SECBINFHSA-N 1 1 184.239 0.247 10 30 ACEEMO C[N@H+]1CCO[C@@H](COCCC#N)C1 261041637 1169452627 /nfs/dbraw/zinc/45/26/27/1169452627.db2.gz CVFOXMNHIRYWIN-SECBINFHSA-N 1 1 184.239 0.247 10 30 ACEEMO C[N@@H+](CCO)C1CCC(C#N)CC1 261035268 1169452661 /nfs/dbraw/zinc/45/26/61/1169452661.db2.gz BPDVWCABHXEABV-UHFFFAOYSA-N 1 1 182.267 0.993 10 30 ACEEMO C[N@@H+]1CCO[C@H](COCCC#N)C1 261041641 1169452689 /nfs/dbraw/zinc/45/26/89/1169452689.db2.gz CVFOXMNHIRYWIN-VIFPVBQESA-N 1 1 184.239 0.247 10 30 ACEEMO C[N@H+]1CCO[C@H](COCCC#N)C1 261041641 1169452694 /nfs/dbraw/zinc/45/26/94/1169452694.db2.gz CVFOXMNHIRYWIN-VIFPVBQESA-N 1 1 184.239 0.247 10 30 ACEEMO CCN(CCC#N)[C@H]1CC[N@@H+](C)C1 261049600 1169454231 /nfs/dbraw/zinc/45/42/31/1169454231.db2.gz FNZNRASDJRPGHK-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO N#C[C@@H]1CC[C@@H]([NH+]2CC(O)C2)C1 261135722 1169454395 /nfs/dbraw/zinc/45/43/95/1169454395.db2.gz NLHVRWRDTKZAJZ-HTQZYQBOSA-N 1 1 166.224 0.355 10 30 ACEEMO CN(CC#N)[C@H]1CCC[N@@H+](C)CC1 261126112 1169454421 /nfs/dbraw/zinc/45/44/21/1169454421.db2.gz KRJOCOGZDXBRIU-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO N#C[C@@H]1CC[C@H]([NH+]2CC(O)C2)C1 261135730 1169454436 /nfs/dbraw/zinc/45/44/36/1169454436.db2.gz NLHVRWRDTKZAJZ-SFYZADRCSA-N 1 1 166.224 0.355 10 30 ACEEMO N#C[C@H]1CC[C@@H]([NH+]2CC(O)C2)C1 261135727 1169454467 /nfs/dbraw/zinc/45/44/67/1169454467.db2.gz NLHVRWRDTKZAJZ-JGVFFNPUSA-N 1 1 166.224 0.355 10 30 ACEEMO N#C[C@H]1CC[C@H]([NH+]2CC(O)C2)C1 261135735 1169454634 /nfs/dbraw/zinc/45/46/34/1169454634.db2.gz NLHVRWRDTKZAJZ-YUMQZZPRSA-N 1 1 166.224 0.355 10 30 ACEEMO C[N@H+]1CC[C@H](OCC#N)C1 261047402 1169454714 /nfs/dbraw/zinc/45/47/14/1169454714.db2.gz DYNQYDOZUOLZTG-ZETCQYMHSA-N 1 1 140.186 0.231 10 30 ACEEMO 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/nfs/dbraw/zinc/46/47/60/1169464760.db2.gz IEGPDOQHDMXBJX-SECBINFHSA-N 1 1 175.235 0.930 10 30 ACEEMO C#C[C@@H](C)N[C@@H]1CC[N@@H+](CC)C1 306252870 1169468834 /nfs/dbraw/zinc/46/88/34/1169468834.db2.gz SHIBIKZKHCCWAH-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](C)N[C@@H]1CC[N@H+](CC)C1 306252870 1169468835 /nfs/dbraw/zinc/46/88/35/1169468835.db2.gz SHIBIKZKHCCWAH-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](C)N[C@@H]1CC[N@@H+](CC)C1 306252872 1169469116 /nfs/dbraw/zinc/46/91/16/1169469116.db2.gz SHIBIKZKHCCWAH-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](C)N[C@@H]1CC[N@H+](CC)C1 306252872 1169469121 /nfs/dbraw/zinc/46/91/21/1169469121.db2.gz SHIBIKZKHCCWAH-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](C)N[C@H]1CC[N@@H+](CC)C1 306252873 1169469567 /nfs/dbraw/zinc/46/95/67/1169469567.db2.gz SHIBIKZKHCCWAH-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](C)N[C@H]1CC[N@H+](CC)C1 306252873 1169469570 /nfs/dbraw/zinc/46/95/70/1169469570.db2.gz SHIBIKZKHCCWAH-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN(CC#C)[C@@H]1CC[N@H+](C)C1 306413818 1169479509 /nfs/dbraw/zinc/47/95/09/1169479509.db2.gz NMNGDCFLHQDQDF-LLVKDONJSA-N 1 1 176.263 0.259 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](CO)[C@H]1C 306460495 1169481211 /nfs/dbraw/zinc/48/12/11/1169481211.db2.gz CLWZZAYGVDELNJ-ZJUUUORDSA-N 1 1 167.252 0.712 10 30 ACEEMO CC[C@H](CC#N)[N@H+]1C[C@H](C)[C@H](O)C1 306706967 1169485981 /nfs/dbraw/zinc/48/59/81/1169485981.db2.gz QZAAWCRMUDIWKU-IVZWLZJFSA-N 1 1 182.267 0.991 10 30 ACEEMO CC[C@H](CC#N)[N@H+]1C[C@H](C)[C@@H](O)C1 306706964 1169487720 /nfs/dbraw/zinc/48/77/20/1169487720.db2.gz QZAAWCRMUDIWKU-AEJSXWLSSA-N 1 1 182.267 0.991 10 30 ACEEMO C#CCC[N@H+](C)C1CCS(=O)CC1 307206978 1169508699 /nfs/dbraw/zinc/50/86/99/1169508699.db2.gz IBMQRTLCDNLDQX-UHFFFAOYSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@H+](C)CC#CC 307294609 1169513921 /nfs/dbraw/zinc/51/39/21/1169513921.db2.gz PAVASUGKYNLPEZ-UHFFFAOYSA-N 1 1 135.210 0.965 10 30 ACEEMO 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/nfs/dbraw/zinc/55/07/41/1169550741.db2.gz NCJFSUCXQDMLCY-JTQLQIEISA-N 1 1 185.267 0.910 10 30 ACEEMO C=CC[C@H](CO)Nc1cc(N)[nH+]cn1 320289653 1169554780 /nfs/dbraw/zinc/55/47/80/1169554780.db2.gz QDZQCFIHWQIXAQ-SSDOTTSWSA-N 1 1 194.238 0.408 10 30 ACEEMO C=CC[C@H](CO)Nc1cc(N)nc[nH+]1 320289653 1169554786 /nfs/dbraw/zinc/55/47/86/1169554786.db2.gz QDZQCFIHWQIXAQ-SSDOTTSWSA-N 1 1 194.238 0.408 10 30 ACEEMO C=CC[C@@H](CO)Nc1cc[nH+]c(N)n1 320220614 1169556123 /nfs/dbraw/zinc/55/61/23/1169556123.db2.gz GXDMERFYHZLOLS-ZETCQYMHSA-N 1 1 194.238 0.408 10 30 ACEEMO C=CC[C@H](CO)Nc1cc[nH+]c(N)n1 320220611 1169557285 /nfs/dbraw/zinc/55/72/85/1169557285.db2.gz GXDMERFYHZLOLS-SSDOTTSWSA-N 1 1 194.238 0.408 10 30 ACEEMO C=CC[C@@H](CO)Nc1cc(N)[nH+]cn1 320289654 1169557365 /nfs/dbraw/zinc/55/73/65/1169557365.db2.gz QDZQCFIHWQIXAQ-ZETCQYMHSA-N 1 1 194.238 0.408 10 30 ACEEMO C=CC[C@@H](CO)Nc1cc(N)nc[nH+]1 320289654 1169557372 /nfs/dbraw/zinc/55/73/72/1169557372.db2.gz QDZQCFIHWQIXAQ-ZETCQYMHSA-N 1 1 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/nfs/dbraw/zinc/60/44/85/1169604485.db2.gz BDANRPBCLLKLRZ-SREVYHEPSA-N 1 1 181.235 0.671 10 30 ACEEMO C#CC[N@H+](C)C/C=C/C(=O)OCC 383614964 1169606141 /nfs/dbraw/zinc/60/61/41/1169606141.db2.gz BDANRPBCLLKLRZ-VOTSOKGWSA-N 1 1 181.235 0.671 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@H](C)[C@H](O)C1 385747575 1169609674 /nfs/dbraw/zinc/60/96/74/1169609674.db2.gz CONUIOLOWWLXLD-WDEREUQCSA-N 1 1 199.294 0.892 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@@H](C)[C@H](O)C1 385747081 1169609817 /nfs/dbraw/zinc/60/98/17/1169609817.db2.gz CONUIOLOWWLXLD-GHMZBOCLSA-N 1 1 199.294 0.892 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@@H](CO)[C@H]1C 385696355 1169610316 /nfs/dbraw/zinc/61/03/16/1169610316.db2.gz PCJZTOOEQPEGLQ-MNOVXSKESA-N 1 1 199.294 0.892 10 30 ACEEMO C[C@H]1COCC[N@@H+]1CCOCCC#N 385399909 1169610845 /nfs/dbraw/zinc/61/08/45/1169610845.db2.gz VTEPYRULDDHGRK-JTQLQIEISA-N 1 1 198.266 0.637 10 30 ACEEMO C[C@H]1COCC[N@H+]1CCOCCC#N 385399909 1169610849 /nfs/dbraw/zinc/61/08/49/1169610849.db2.gz VTEPYRULDDHGRK-JTQLQIEISA-N 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/nfs/dbraw/zinc/74/54/36/1169745436.db2.gz VFGFFFIVXNDTGT-QMMMGPOBSA-N 1 1 179.223 0.623 10 30 ACEEMO C=C[C@@H](CO)Nc1cc(N)[nH+]cn1 717575079 1169745544 /nfs/dbraw/zinc/74/55/44/1169745544.db2.gz HGHYINNNOPXBHU-LURJTMIESA-N 1 1 180.211 0.018 10 30 ACEEMO C=C[C@@H](CO)Nc1[nH+]cccc1N 717553088 1169746728 /nfs/dbraw/zinc/74/67/28/1169746728.db2.gz WNVUQTGHJCOZLM-ZETCQYMHSA-N 1 1 179.223 0.623 10 30 ACEEMO C=C[C@@H](CO)Nc1cc[nH+]c(N)n1 717576806 1169746785 /nfs/dbraw/zinc/74/67/85/1169746785.db2.gz QEGOSOZJSAAEAE-LURJTMIESA-N 1 1 180.211 0.018 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@H](CC)CC#N 717552617 1169746991 /nfs/dbraw/zinc/74/69/91/1169746991.db2.gz FMTKHPNJFAUCAM-BDAKNGLRSA-N 1 1 168.240 0.815 10 30 ACEEMO C#CCCC[N@H+]1C[C@@H]2C[C@H]1CO2 718321050 1169752441 /nfs/dbraw/zinc/75/24/41/1169752441.db2.gz YBXJBZGFTIOHCM-UWVGGRQHSA-N 1 1 165.236 0.873 10 30 ACEEMO C#CC[N@@H+](C)Cc1cnc(N)s1 720148865 1169755267 /nfs/dbraw/zinc/75/52/67/1169755267.db2.gz RUZSXBSZHYYCIE-UHFFFAOYSA-N 1 1 181.264 0.790 10 30 ACEEMO C#CC[N@H+](C)Cc1cnc(N)s1 720148865 1169755274 /nfs/dbraw/zinc/75/52/74/1169755274.db2.gz RUZSXBSZHYYCIE-UHFFFAOYSA-N 1 1 181.264 0.790 10 30 ACEEMO C[N@H+]1C[C@@H](NC(=O)CC#N)C(C)(C)C1 722281922 1169764091 /nfs/dbraw/zinc/76/40/91/1169764091.db2.gz KEEZGEPJROPUBI-MRVPVSSYSA-N 1 1 195.266 0.356 10 30 ACEEMO C[N@H+]1C[C@H](NC(=O)CC#N)C(C)(C)C1 722281923 1169765730 /nfs/dbraw/zinc/76/57/30/1169765730.db2.gz KEEZGEPJROPUBI-QMMMGPOBSA-N 1 1 195.266 0.356 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1nn(C)cc1C 723511820 1169768596 /nfs/dbraw/zinc/76/85/96/1169768596.db2.gz BQJDBZFFDYLSPM-VIFPVBQESA-N 1 1 177.251 0.840 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1nn(C)cc1C 723511819 1169770139 /nfs/dbraw/zinc/77/01/39/1169770139.db2.gz BQJDBZFFDYLSPM-SECBINFHSA-N 1 1 177.251 0.840 10 30 ACEEMO C=CC[NH2+]Cc1nc(CO)cs1 723169882 1169770313 /nfs/dbraw/zinc/77/03/13/1169770313.db2.gz FAYHVKWMIMHQPY-UHFFFAOYSA-N 1 1 184.264 0.911 10 30 ACEEMO C#CC[N@H+](CC)[C@H]1CCCNC1=O 766898024 1169776612 /nfs/dbraw/zinc/77/66/12/1169776612.db2.gz XOLPWRLLQGWRJF-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C#CC[N@H+](CC)[C@@H]1CCCNC1=O 766898020 1169776767 /nfs/dbraw/zinc/77/67/67/1169776767.db2.gz XOLPWRLLQGWRJF-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C=CCC[N@@H+](C)CN1CCOC1=O 902231902 1169781775 /nfs/dbraw/zinc/78/17/75/1169781775.db2.gz AGMYVEBMBHUWAJ-UHFFFAOYSA-N 1 1 184.239 0.904 10 30 ACEEMO C=CCC[N@H+](C)CN1CCOC1=O 902231902 1169781784 /nfs/dbraw/zinc/78/17/84/1169781784.db2.gz AGMYVEBMBHUWAJ-UHFFFAOYSA-N 1 1 184.239 0.904 10 30 ACEEMO C#CCCC[N@@H+]1CC(=O)NC[C@H]1C 1209269479 1169820180 /nfs/dbraw/zinc/82/01/80/1169820180.db2.gz LTSWSNVGRKEPTL-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C#CCCC[N@@H+]1C[C@@H]2C[C@H]1CN2C 1209269381 1169820723 /nfs/dbraw/zinc/82/07/23/1169820723.db2.gz ICVWCCCZWMEUTP-QWRGUYRKSA-N 1 1 178.279 0.788 10 30 ACEEMO CCC[C@H]([NH2+][C@H](CC)CC#N)C(N)=O 1255157990 1169908685 /nfs/dbraw/zinc/90/86/85/1169908685.db2.gz BGMMMFQBVWPAOW-BDAKNGLRSA-N 1 1 197.282 0.922 10 30 ACEEMO CC[C@@H](CC#N)[N@@H+]1C[C@H](O)C[C@@H]1CO 1255156041 1169909280 /nfs/dbraw/zinc/90/92/80/1169909280.db2.gz DQNGTZNEMMQNGS-IVZWLZJFSA-N 1 1 198.266 0.106 10 30 ACEEMO CC[C@@H](CC#N)[N@H+]1C[C@H](O)C[C@@H]1CO 1255156041 1169909285 /nfs/dbraw/zinc/90/92/85/1169909285.db2.gz DQNGTZNEMMQNGS-IVZWLZJFSA-N 1 1 198.266 0.106 10 30 ACEEMO CCC[C@H]([NH2+][C@@H](CC)CC#N)C(N)=O 1255157991 1169909740 /nfs/dbraw/zinc/90/97/40/1169909740.db2.gz BGMMMFQBVWPAOW-IUCAKERBSA-N 1 1 197.282 0.922 10 30 ACEEMO C[C@H]1C[C@@H](C(=O)NCC#N)CC[N@H+]1C 1256270345 1169964161 /nfs/dbraw/zinc/96/41/61/1169964161.db2.gz OSWKDUYXZMAYQU-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO CN1CCC([NH+]2CC(CC#N)C2)CC1 1256201986 1169964236 /nfs/dbraw/zinc/96/42/36/1169964236.db2.gz PSBIFPTWRJDJGV-UHFFFAOYSA-N 1 1 193.294 0.926 10 30 ACEEMO COC(=O)C#Cc1cc(N)cc[nH+]1 585143992 566308164 /nfs/dbraw/zinc/30/81/64/566308164.db2.gz XTOHFCDXPBBENN-UHFFFAOYSA-N 1 1 176.175 0.188 10 30 ACEEMO C=CCC[C@@H](C)[N@H+]1C[C@H](O)C[C@@H]1CO 1258722240 1170090450 /nfs/dbraw/zinc/09/04/50/1170090450.db2.gz NEAIPVOHXSCYDE-GMTAPVOTSA-N 1 1 199.294 0.769 10 30 ACEEMO C=CCC[C@H](C)[N@H+]1C[C@H](O)C[C@@H]1CO 1258722252 1170091459 /nfs/dbraw/zinc/09/14/59/1170091459.db2.gz NEAIPVOHXSCYDE-HBNTYKKESA-N 1 1 199.294 0.769 10 30 ACEEMO C=CCC[C@H](C)[N@@H+](C)C[C@H](O)CO 1258729425 1170092908 /nfs/dbraw/zinc/09/29/08/1170092908.db2.gz VBNVXEFPWXCUGE-UWVGGRQHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CCC[C@H](C)[N@@H+](C)C[C@@H](O)CO 1258729426 1170093562 /nfs/dbraw/zinc/09/35/62/1170093562.db2.gz VBNVXEFPWXCUGE-VHSXEESVSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CCC[C@@H](C)[N@@H+](C)C[C@H](O)CO 1258729427 1170094100 /nfs/dbraw/zinc/09/41/00/1170094100.db2.gz VBNVXEFPWXCUGE-ZJUUUORDSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CCC[C@@H](C)[N@@H+](C)C[C@@H](O)CO 1258729422 1170094951 /nfs/dbraw/zinc/09/49/51/1170094951.db2.gz VBNVXEFPWXCUGE-NXEZZACHSA-N 1 1 187.283 0.626 10 30 ACEEMO COCC#CC[N@@H+]1CC[C@]12CCOC2 1261386351 1170114930 /nfs/dbraw/zinc/11/49/30/1170114930.db2.gz UBPKLGWAHUQDKR-LLVKDONJSA-N 1 1 195.262 0.501 10 30 ACEEMO COCC#CC[N@H+]1CC[C@]12CCOC2 1261386351 1170114933 /nfs/dbraw/zinc/11/49/33/1170114933.db2.gz UBPKLGWAHUQDKR-LLVKDONJSA-N 1 1 195.262 0.501 10 30 ACEEMO COCC#CC[N@@H+]1CC[C@@]12CCOC2 1261386352 1170115875 /nfs/dbraw/zinc/11/58/75/1170115875.db2.gz UBPKLGWAHUQDKR-NSHDSACASA-N 1 1 195.262 0.501 10 30 ACEEMO COCC#CC[N@H+]1CC[C@@]12CCOC2 1261386352 1170115879 /nfs/dbraw/zinc/11/58/79/1170115879.db2.gz UBPKLGWAHUQDKR-NSHDSACASA-N 1 1 195.262 0.501 10 30 ACEEMO C#CCOCC[N@@H+]1C[C@H](O)C2(CC2)C1 1261638407 1170117648 /nfs/dbraw/zinc/11/76/48/1170117648.db2.gz ASAGYAMTHQIYDM-JTQLQIEISA-N 1 1 195.262 0.093 10 30 ACEEMO C#CCOCC[N@@H+]1C[C@@H](O)C2(CC2)C1 1261638408 1170118348 /nfs/dbraw/zinc/11/83/48/1170118348.db2.gz ASAGYAMTHQIYDM-SNVBAGLBSA-N 1 1 195.262 0.093 10 30 ACEEMO Cc1c[nH+]cn1CC(=O)NCCC#N 1261816160 1170120396 /nfs/dbraw/zinc/12/03/96/1170120396.db2.gz AUOOYBQRTCNUOF-UHFFFAOYSA-N 1 1 192.222 0.221 10 30 ACEEMO CC(C)(C#N)c1nc(C2([NH3+])CC2)no1 1262167770 1170125462 /nfs/dbraw/zinc/12/54/62/1170125462.db2.gz ZUNOJLHPVBTWNP-UHFFFAOYSA-N 1 1 192.222 0.819 10 30 ACEEMO C#CCC1([NH2+]Cc2nnc[nH]2)CCC1 1262321217 1170127761 /nfs/dbraw/zinc/12/77/61/1170127761.db2.gz FXRPOCFWYSQURH-UHFFFAOYSA-N 1 1 190.250 0.840 10 30 ACEEMO C=CC[N@@H+](C)[C@@H]1CCN(OC)C1=O 1262264054 1170127820 /nfs/dbraw/zinc/12/78/20/1170127820.db2.gz IKNLGQFSIBKYQQ-MRVPVSSYSA-N 1 1 184.239 0.267 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1CCN(OC)C1=O 1262264054 1170127825 /nfs/dbraw/zinc/12/78/25/1170127825.db2.gz IKNLGQFSIBKYQQ-MRVPVSSYSA-N 1 1 184.239 0.267 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@H]2COC[C@@H]2O1 1262273716 1170127851 /nfs/dbraw/zinc/12/78/51/1170127851.db2.gz GDLTWNZFPDXFSI-DCAQKATOSA-N 1 1 195.262 0.355 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@@H]2COC[C@@H]2O1 1262273719 1170128257 /nfs/dbraw/zinc/12/82/57/1170128257.db2.gz GDLTWNZFPDXFSI-VWYCJHECSA-N 1 1 195.262 0.355 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@@H]2COC[C@H]2O1 1262273718 1170128522 /nfs/dbraw/zinc/12/85/22/1170128522.db2.gz GDLTWNZFPDXFSI-OUAUKWLOSA-N 1 1 195.262 0.355 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCc1nnc(C)o1 1262277021 1170128981 /nfs/dbraw/zinc/12/89/81/1170128981.db2.gz WKOHXDVRFRTGAL-MRVPVSSYSA-N 1 1 193.250 0.874 10 30 ACEEMO C=CC[N@@H+](C)[C@H]1CCN(OC)C1=O 1262264055 1170129121 /nfs/dbraw/zinc/12/91/21/1170129121.db2.gz IKNLGQFSIBKYQQ-QMMMGPOBSA-N 1 1 184.239 0.267 10 30 ACEEMO C=CC[N@H+](C)[C@H]1CCN(OC)C1=O 1262264055 1170129122 /nfs/dbraw/zinc/12/91/22/1170129122.db2.gz IKNLGQFSIBKYQQ-QMMMGPOBSA-N 1 1 184.239 0.267 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCc1nnc(C)o1 1262277022 1170129264 /nfs/dbraw/zinc/12/92/64/1170129264.db2.gz WKOHXDVRFRTGAL-QMMMGPOBSA-N 1 1 193.250 0.874 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@H]2COC[C@H]2O1 1262273717 1170129310 /nfs/dbraw/zinc/12/93/10/1170129310.db2.gz GDLTWNZFPDXFSI-GARJFASQSA-N 1 1 195.262 0.355 10 30 ACEEMO C#CC[N@@H+](CC)CCCNC(=O)CC 1266010416 1170150652 /nfs/dbraw/zinc/15/06/52/1170150652.db2.gz IKKOSKRZPPAIES-UHFFFAOYSA-N 1 1 196.294 0.858 10 30 ACEEMO CC#CC[N@@H+](CCNC(C)=O)C1CC1 1267320934 1170150767 /nfs/dbraw/zinc/15/07/67/1170150767.db2.gz BJSRORYEKRQOOA-UHFFFAOYSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CC[NH+]1CC(CNC(=O)CC)C1 1268495431 1170151295 /nfs/dbraw/zinc/15/12/95/1170151295.db2.gz PUFYRRQUDGKIBD-UHFFFAOYSA-N 1 1 180.251 0.078 10 30 ACEEMO C#CCC[N@H+](C)CCNC(=O)CC 1267182644 1170152014 /nfs/dbraw/zinc/15/20/14/1170152014.db2.gz MPHAOJZELZURCI-UHFFFAOYSA-N 1 1 182.267 0.468 10 30 ACEEMO CC#CC[NH+]1CC(CNC(=O)CC)C1 1268495505 1170152260 /nfs/dbraw/zinc/15/22/60/1170152260.db2.gz SIYZVTJIYFVURS-UHFFFAOYSA-N 1 1 194.278 0.468 10 30 ACEEMO CC#CC[N@@H+](CC)CCNC(=O)CC 1267234123 1170152790 /nfs/dbraw/zinc/15/27/90/1170152790.db2.gz FRURAXIETDYBKZ-UHFFFAOYSA-N 1 1 196.294 0.858 10 30 ACEEMO CC#CC[N@@H+](C)CCNC(=O)C1CC1 1266250416 1170152970 /nfs/dbraw/zinc/15/29/70/1170152970.db2.gz PPMPBPVVJHKNKV-UHFFFAOYSA-N 1 1 194.278 0.468 10 30 ACEEMO C#CCC[N@@H+](C)CCNC(=O)C1CC1 1266250623 1170153150 /nfs/dbraw/zinc/15/31/50/1170153150.db2.gz YSMYUFLECOMHAX-UHFFFAOYSA-N 1 1 194.278 0.468 10 30 ACEEMO CC#CC[N@@H+](C)C[C@H](C)NC(C)=O 1268720566 1170153889 /nfs/dbraw/zinc/15/38/89/1170153889.db2.gz XFIJKPALXZFAOV-VIFPVBQESA-N 1 1 182.267 0.466 10 30 ACEEMO C#CC[N@H+](C)C[C@H](C)NC(=O)CC 1268718359 1170154249 /nfs/dbraw/zinc/15/42/49/1170154249.db2.gz GKQDBHMIVHHARB-VIFPVBQESA-N 1 1 182.267 0.466 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](C)NC(=O)CCC 1268720137 1170154342 /nfs/dbraw/zinc/15/43/42/1170154342.db2.gz RXLKIDSVKHXUKO-SNVBAGLBSA-N 1 1 196.294 0.856 10 30 ACEEMO CC#CC[N@@H+](C)C[C@@H](C)NC(C)=O 1268720565 1170154587 /nfs/dbraw/zinc/15/45/87/1170154587.db2.gz XFIJKPALXZFAOV-SECBINFHSA-N 1 1 182.267 0.466 10 30 ACEEMO C#CC[N@H+](C)C[C@H](C)NC(=O)CCC 1268720136 1170154647 /nfs/dbraw/zinc/15/46/47/1170154647.db2.gz RXLKIDSVKHXUKO-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](C)NC(=O)CC 1268718358 1170154677 /nfs/dbraw/zinc/15/46/77/1170154677.db2.gz GKQDBHMIVHHARB-SECBINFHSA-N 1 1 182.267 0.466 10 30 ACEEMO C#CC[N@H+](C)CCN(C)C(=O)CCC 1271949996 1170155872 /nfs/dbraw/zinc/15/58/72/1170155872.db2.gz FUWFKPJPPHEPNM-UHFFFAOYSA-N 1 1 196.294 0.810 10 30 ACEEMO C#CC[N@H+](C)CCCN(C)C(=O)CC 1273475190 1170157285 /nfs/dbraw/zinc/15/72/85/1170157285.db2.gz NGRUTUXUUYYNTB-UHFFFAOYSA-N 1 1 196.294 0.810 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)CNC(=O)C(C)C 1275773725 1170158130 /nfs/dbraw/zinc/15/81/30/1170158130.db2.gz PCEFZMVXCNNTTR-JTQLQIEISA-N 1 1 196.294 0.712 10 30 ACEEMO CC#CC[N@H+](C)[C@@H](C)CNC(=O)CC 1275751491 1170158976 /nfs/dbraw/zinc/15/89/76/1170158976.db2.gz ZJDHDFGIJWPTGP-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CC#CC[N@H+](C)[C@H](C)CNC(=O)CC 1275751492 1170159622 /nfs/dbraw/zinc/15/96/22/1170159622.db2.gz ZJDHDFGIJWPTGP-SNVBAGLBSA-N 1 1 196.294 0.856 10 30 ACEEMO C#CC[N@H+](C)[C@H](C)CNC(=O)C(C)C 1275773726 1170160429 /nfs/dbraw/zinc/16/04/29/1170160429.db2.gz PCEFZMVXCNNTTR-SNVBAGLBSA-N 1 1 196.294 0.712 10 30 ACEEMO C#CC[NH+]1CC([C@@H](C)NC(=O)CC)C1 1276335447 1170161966 /nfs/dbraw/zinc/16/19/66/1170161966.db2.gz WUVRWRMBLISHTC-SECBINFHSA-N 1 1 194.278 0.466 10 30 ACEEMO C#CC[NH+]1CC([C@H](C)NC(=O)CC)C1 1276335449 1170163482 /nfs/dbraw/zinc/16/34/82/1170163482.db2.gz WUVRWRMBLISHTC-VIFPVBQESA-N 1 1 194.278 0.466 10 30 ACEEMO C[N@H+]1C[C@@H]2C[C@H](C1)N2CCCC#N 1277943495 1170164635 /nfs/dbraw/zinc/16/46/35/1170164635.db2.gz XCVIJFOWVWNTKN-AOOOYVTPSA-N 1 1 179.267 0.678 10 30 ACEEMO C[N@H+]1C[C@@H]2C[C@H](C1)N2CCC#N 1277936587 1170166825 /nfs/dbraw/zinc/16/68/25/1170166825.db2.gz MAKCUYZGNDCJBQ-DTORHVGOSA-N 1 1 165.240 0.288 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)CNC(=O)CCC 1282345111 1170167572 /nfs/dbraw/zinc/16/75/72/1170167572.db2.gz ZRLJEHARVZVBIN-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CC#CC[N@@H+](C)[C@H](C)CNC(C)=O 1282345836 1170168219 /nfs/dbraw/zinc/16/82/19/1170168219.db2.gz DVCGWCZONMFSJY-SECBINFHSA-N 1 1 182.267 0.466 10 30 ACEEMO CC#CC[N@@H+](C)[C@@H](C)CNC(C)=O 1282345837 1170168237 /nfs/dbraw/zinc/16/82/37/1170168237.db2.gz DVCGWCZONMFSJY-VIFPVBQESA-N 1 1 182.267 0.466 10 30 ACEEMO CC[N@@H+](C)[C@H](C)CNC(=O)[C@H](C)C#N 1282364058 1170168341 /nfs/dbraw/zinc/16/83/41/1170168341.db2.gz IUPLYGUUMCETQM-RKDXNWHRSA-N 1 1 197.282 0.602 10 30 ACEEMO CC[N@@H+](C)[C@H](C)CNC(=O)[C@@H](C)C#N 1282364056 1170169057 /nfs/dbraw/zinc/16/90/57/1170169057.db2.gz IUPLYGUUMCETQM-DTWKUNHWSA-N 1 1 197.282 0.602 10 30 ACEEMO CC[N@@H+](C)[C@@H](C)CNC(=O)[C@@H](C)C#N 1282364057 1170169407 /nfs/dbraw/zinc/16/94/07/1170169407.db2.gz IUPLYGUUMCETQM-IUCAKERBSA-N 1 1 197.282 0.602 10 30 ACEEMO CC[N@@H+](C)[C@@H](C)CNC(=O)[C@H](C)C#N 1282364055 1170169540 /nfs/dbraw/zinc/16/95/40/1170169540.db2.gz IUPLYGUUMCETQM-BDAKNGLRSA-N 1 1 197.282 0.602 10 30 ACEEMO CC#CC[N@@H+](C)CCCN(C)C(C)=O 1280781025 1170169968 /nfs/dbraw/zinc/16/99/68/1170169968.db2.gz BCDQCUSADOCLNW-UHFFFAOYSA-N 1 1 196.294 0.810 10 30 ACEEMO 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/nfs/dbraw/zinc/17/45/90/1170174590.db2.gz DYUNJEPEEVMAMO-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO CC#CCNC(=O)[C@@H]1CC[N@H+]1CC 1295808378 1170174742 /nfs/dbraw/zinc/17/47/42/1170174742.db2.gz DYUNJEPEEVMAMO-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO CC#CCNC(=O)[C@@H]1CC[N@@H+]1CC 1295808378 1170174745 /nfs/dbraw/zinc/17/47/45/1170174745.db2.gz DYUNJEPEEVMAMO-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C#CCCNC(=O)[C@H]1CC[N@H+]1CC 1293381325 1170175196 /nfs/dbraw/zinc/17/51/96/1170175196.db2.gz CCUUQXRWEYMOBB-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C#CCCNC(=O)[C@H]1CC[N@@H+]1CC 1293381325 1170175199 /nfs/dbraw/zinc/17/51/99/1170175199.db2.gz CCUUQXRWEYMOBB-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C#C[C@H](C)N(C)C(=O)[C@H]1CC[N@@H+]1CC 1297187064 1170175425 /nfs/dbraw/zinc/17/54/25/1170175425.db2.gz VTGNMWLBKQLINW-VHSXEESVSA-N 1 1 194.278 0.561 10 30 ACEEMO C#C[C@@H](C)N(C)C(=O)[C@@H]1CC[N@@H+]1CC 1297187065 1170175530 /nfs/dbraw/zinc/17/55/30/1170175530.db2.gz 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/nfs/dbraw/zinc/18/54/08/1170185408.db2.gz MWGAZYUWMWAIFV-GHMZBOCLSA-N 1 1 199.294 0.770 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@@H](c2nn[nH]n2)C1 1308035560 1170185668 /nfs/dbraw/zinc/18/56/68/1170185668.db2.gz RMWYALGBICOGEP-MRVPVSSYSA-N 1 1 193.254 0.565 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@@H](c2nn[nH]n2)C1 1308035560 1170185673 /nfs/dbraw/zinc/18/56/73/1170185673.db2.gz RMWYALGBICOGEP-MRVPVSSYSA-N 1 1 193.254 0.565 10 30 ACEEMO CC#CC[N@H+](C)CC1=NOCC1 1307806511 1170186486 /nfs/dbraw/zinc/18/64/86/1170186486.db2.gz BQLKMKMPBPBTBR-UHFFFAOYSA-N 1 1 166.224 0.718 10 30 ACEEMO CC#CC[N@@H+](C)CC1=NOCC1 1307806511 1170186490 /nfs/dbraw/zinc/18/64/90/1170186490.db2.gz BQLKMKMPBPBTBR-UHFFFAOYSA-N 1 1 166.224 0.718 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@H](c2nn[nH]n2)C1 1308035561 1170186825 /nfs/dbraw/zinc/18/68/25/1170186825.db2.gz RMWYALGBICOGEP-QMMMGPOBSA-N 1 1 193.254 0.565 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@H](c2nn[nH]n2)C1 1308035561 1170186831 /nfs/dbraw/zinc/18/68/31/1170186831.db2.gz 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/nfs/dbraw/zinc/28/22/47/1170282247.db2.gz FFVHDILNDJWHIK-JTQLQIEISA-N 1 1 183.251 0.852 10 30 ACEEMO C=CCO[C@@H]1CC[N@@H+](CC(C)=O)C1 1330671241 1170283203 /nfs/dbraw/zinc/28/32/03/1170283203.db2.gz FFVHDILNDJWHIK-SNVBAGLBSA-N 1 1 183.251 0.852 10 30 ACEEMO C=CCO[C@@H]1CC[N@H+](CC(C)=O)C1 1330671241 1170283208 /nfs/dbraw/zinc/28/32/08/1170283208.db2.gz FFVHDILNDJWHIK-SNVBAGLBSA-N 1 1 183.251 0.852 10 30 ACEEMO N#CC1(C[N@H+]2CC=C[C@H]2CO)CC1 1331835950 1170294842 /nfs/dbraw/zinc/29/48/42/1170294842.db2.gz FFTIPQQCEVYJMC-VIFPVBQESA-N 1 1 178.235 0.523 10 30 ACEEMO N#CC1(C[N@@H+]2CC=C[C@H]2CO)CC1 1331835950 1170294846 /nfs/dbraw/zinc/29/48/46/1170294846.db2.gz FFTIPQQCEVYJMC-VIFPVBQESA-N 1 1 178.235 0.523 10 30 ACEEMO N#CC1(C[N@H+]2CC=C[C@@H]2CO)CC1 1331835949 1170296207 /nfs/dbraw/zinc/29/62/07/1170296207.db2.gz FFTIPQQCEVYJMC-SECBINFHSA-N 1 1 178.235 0.523 10 30 ACEEMO N#CC1(C[N@@H+]2CC=C[C@@H]2CO)CC1 1331835949 1170296211 /nfs/dbraw/zinc/29/62/11/1170296211.db2.gz FFTIPQQCEVYJMC-SECBINFHSA-N 1 1 178.235 0.523 10 30 ACEEMO O=C(NO)[C@@H]1C[C@H]1c1cnc[nH]1 1332022195 1170299142 /nfs/dbraw/zinc/29/91/42/1170299142.db2.gz USOAHBSCMQDMPU-RFZPGFLSSA-N 1 1 167.168 0.019 10 30 ACEEMO N#CCCn1[nH+]cc2cnnc-2c1O 1332275872 1170302103 /nfs/dbraw/zinc/30/21/03/1170302103.db2.gz CKGIOOOTJCMENY-UHFFFAOYSA-N 1 1 189.178 0.033 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@H](O)C1(O)CCC1 1333036412 1170315914 /nfs/dbraw/zinc/31/59/14/1170315914.db2.gz HPBCUBRVGYFKJI-ZJUUUORDSA-N 1 1 197.278 0.216 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1CCC2(COC2)O1 1333013503 1170316675 /nfs/dbraw/zinc/31/66/75/1170316675.db2.gz NFNGATOEUGINMG-JTQLQIEISA-N 1 1 195.262 0.499 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@H](O)C1(O)CCC1 1333036406 1170316994 /nfs/dbraw/zinc/31/69/94/1170316994.db2.gz HPBCUBRVGYFKJI-UWVGGRQHSA-N 1 1 197.278 0.216 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)C1(O)CCC1 1333036405 1170317734 /nfs/dbraw/zinc/31/77/34/1170317734.db2.gz HPBCUBRVGYFKJI-NXEZZACHSA-N 1 1 197.278 0.216 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1CCC2(COC2)O1 1333013514 1170318212 /nfs/dbraw/zinc/31/82/12/1170318212.db2.gz NFNGATOEUGINMG-SNVBAGLBSA-N 1 1 195.262 0.499 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@@H](O)C1(O)CCC1 1333036409 1170318561 /nfs/dbraw/zinc/31/85/61/1170318561.db2.gz HPBCUBRVGYFKJI-VHSXEESVSA-N 1 1 197.278 0.216 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCO[C@H]1CCOC1 1333485860 1170324210 /nfs/dbraw/zinc/32/42/10/1170324210.db2.gz HWGVCHLRNGSLNT-QWRGUYRKSA-N 1 1 197.278 0.745 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCO[C@H]1CCOC1 1333485859 1170325663 /nfs/dbraw/zinc/32/56/63/1170325663.db2.gz HWGVCHLRNGSLNT-MNOVXSKESA-N 1 1 197.278 0.745 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCO[C@@H]1CCOC1 1333485857 1170326157 /nfs/dbraw/zinc/32/61/57/1170326157.db2.gz HWGVCHLRNGSLNT-GHMZBOCLSA-N 1 1 197.278 0.745 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCO[C@@H]1CCOC1 1333485861 1170326177 /nfs/dbraw/zinc/32/61/77/1170326177.db2.gz HWGVCHLRNGSLNT-WDEREUQCSA-N 1 1 197.278 0.745 10 30 ACEEMO N#CCCCc1nc(C2([NH3+])CC2)no1 1334098965 1170337075 /nfs/dbraw/zinc/33/70/75/1170337075.db2.gz AHKQCPUKBJQAHA-UHFFFAOYSA-N 1 1 192.222 0.864 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](O)C1(O)CCCC1 1334797785 1170343593 /nfs/dbraw/zinc/34/35/93/1170343593.db2.gz GEIHJGLDUAYISZ-SNVBAGLBSA-N 1 1 199.294 0.770 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)C1(O)CCCC1 1334797784 1170345256 /nfs/dbraw/zinc/34/52/56/1170345256.db2.gz GEIHJGLDUAYISZ-JTQLQIEISA-N 1 1 199.294 0.770 10 30 ACEEMO C=CC(C)(C)[NH2+]Cc1cn(C)nn1 1335238952 1170351187 /nfs/dbraw/zinc/35/11/87/1170351187.db2.gz VTTJRPTVKPWPIU-UHFFFAOYSA-N 1 1 180.255 0.869 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](O)C1(O)CCC1 1335833236 1170359460 /nfs/dbraw/zinc/35/94/60/1170359460.db2.gz XLHLKSVYKDSQQT-SECBINFHSA-N 1 1 185.267 0.380 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)C1(O)CCC1 1335833656 1170360093 /nfs/dbraw/zinc/36/00/93/1170360093.db2.gz XLHLKSVYKDSQQT-VIFPVBQESA-N 1 1 185.267 0.380 10 30 ACEEMO C#CC[N@@H+](C)CCCCCNC(C)=O 1335924914 1170363574 /nfs/dbraw/zinc/36/35/74/1170363574.db2.gz MEDCETFUQJSKNZ-UHFFFAOYSA-N 1 1 196.294 0.858 10 30 ACEEMO C=C[C@H](COC)[NH2+]CC[N+](=O)[O-] 1336134775 1170368624 /nfs/dbraw/zinc/36/86/24/1170368624.db2.gz CUQWYZPYQCDKKE-SSDOTTSWSA-N 1 1 174.200 0.054 10 30 ACEEMO C=C[C@@H](COC)[NH2+]CC[N+](=O)[O-] 1336134778 1170369707 /nfs/dbraw/zinc/36/97/07/1170369707.db2.gz CUQWYZPYQCDKKE-ZETCQYMHSA-N 1 1 174.200 0.054 10 30 ACEEMO C#CC1(O)C[NH+]([C@H](C)CCC)C1 1336476077 1170370680 /nfs/dbraw/zinc/37/06/80/1170370680.db2.gz DNPBATNADLGQOL-SECBINFHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CC1(O)C[NH+]([C@@H](C)CCC)C1 1336476079 1170370809 /nfs/dbraw/zinc/37/08/09/1170370809.db2.gz DNPBATNADLGQOL-VIFPVBQESA-N 1 1 167.252 0.855 10 30 ACEEMO C=CCO[C@H]1CC[N@H+](CC(=O)NC)C1 1337650157 1170396198 /nfs/dbraw/zinc/39/61/98/1170396198.db2.gz NUPJVGSDIUOIIF-VIFPVBQESA-N 1 1 198.266 0.009 10 30 ACEEMO CC(=[NH+]NCC(C)C)c1c[nH]c(N)n1 1337762346 1170396809 /nfs/dbraw/zinc/39/68/09/1170396809.db2.gz NQAWNEOJFZHJHX-UHFFFAOYSA-N 1 1 195.270 0.962 10 30 ACEEMO C=CCO[C@@H]1CC[N@H+](CC(=O)NC)C1 1337650156 1170397477 /nfs/dbraw/zinc/39/74/77/1170397477.db2.gz NUPJVGSDIUOIIF-SECBINFHSA-N 1 1 198.266 0.009 10 30 ACEEMO C=CC[N@@H+](C)CCO[C@H]1CCOC1 1341156463 1170433467 /nfs/dbraw/zinc/43/34/67/1170433467.db2.gz SGGXYEIXJPQLIS-JTQLQIEISA-N 1 1 185.267 0.910 10 30 ACEEMO C=CC[N@@H+](C)CCO[C@@H]1CCOC1 1341156464 1170433734 /nfs/dbraw/zinc/43/37/34/1170433734.db2.gz SGGXYEIXJPQLIS-SNVBAGLBSA-N 1 1 185.267 0.910 10 30 ACEEMO C#CC[N@H+](CC#CCOC)CC1CC1 1341306726 1170434784 /nfs/dbraw/zinc/43/47/84/1170434784.db2.gz ASWJBYFIBMVSJT-UHFFFAOYSA-N 1 1 191.274 0.981 10 30 ACEEMO C#CC[N@@H+](C)Cc1cnn(CCF)c1 1341344726 1170435066 /nfs/dbraw/zinc/43/50/66/1170435066.db2.gz JEMCTWICXYVPOL-UHFFFAOYSA-N 1 1 195.241 0.918 10 30 ACEEMO C#CC[N@H+](C)Cc1cnn(CCF)c1 1341344726 1170435068 /nfs/dbraw/zinc/43/50/68/1170435068.db2.gz JEMCTWICXYVPOL-UHFFFAOYSA-N 1 1 195.241 0.918 10 30 ACEEMO N#CC1(C[N@H+]2C[C@H]3C[C@@]3(CO)C2)CC1 1343236210 1170455638 /nfs/dbraw/zinc/45/56/38/1170455638.db2.gz GQZGLMCLKLVLTP-KOLCDFICSA-N 1 1 192.262 0.604 10 30 ACEEMO N#CC1(C[N@@H+]2C[C@H]3C[C@@]3(CO)C2)CC1 1343236210 1170455641 /nfs/dbraw/zinc/45/56/41/1170455641.db2.gz GQZGLMCLKLVLTP-KOLCDFICSA-N 1 1 192.262 0.604 10 30 ACEEMO N#CC1(C[N@H+]2C[C@@H]3C[C@]3(CO)C2)CC1 1343236209 1170455819 /nfs/dbraw/zinc/45/58/19/1170455819.db2.gz GQZGLMCLKLVLTP-GXSJLCMTSA-N 1 1 192.262 0.604 10 30 ACEEMO N#CC1(C[N@@H+]2C[C@@H]3C[C@]3(CO)C2)CC1 1343236209 1170455822 /nfs/dbraw/zinc/45/58/22/1170455822.db2.gz GQZGLMCLKLVLTP-GXSJLCMTSA-N 1 1 192.262 0.604 10 30 ACEEMO C=CCOCC[N@@H+]1C[C@@H](O)C2(CC2)C1 1343896774 1170460825 /nfs/dbraw/zinc/46/08/25/1170460825.db2.gz SUPPOSZBRKFNBX-SNVBAGLBSA-N 1 1 197.278 0.646 10 30 ACEEMO C=CCOCC[N@@H+]1C[C@H](O)C2(CC2)C1 1343896772 1170460915 /nfs/dbraw/zinc/46/09/15/1170460915.db2.gz SUPPOSZBRKFNBX-JTQLQIEISA-N 1 1 197.278 0.646 10 30 ACEEMO C=C(CC)C(=O)N1CC[NH+](C)CC1 1347176209 1170489288 /nfs/dbraw/zinc/48/92/88/1170489288.db2.gz FLINQRDDFHFOCK-UHFFFAOYSA-N 1 1 182.267 0.727 10 30 ACEEMO C#CC[N@@H+](CC1CC1)[C@H]1CCNC1=O 1348448405 1170502433 /nfs/dbraw/zinc/50/24/33/1170502433.db2.gz AGTASVMVXBMABF-JTQLQIEISA-N 1 1 192.262 0.220 10 30 ACEEMO C#CC[N@@H+](CC1CC1)[C@@H]1CCNC1=O 1348448406 1170503205 /nfs/dbraw/zinc/50/32/05/1170503205.db2.gz AGTASVMVXBMABF-SNVBAGLBSA-N 1 1 192.262 0.220 10 30 ACEEMO CC#CC[N@H+]1CC[C@@]12CCOC2 1348629112 1170504853 /nfs/dbraw/zinc/50/48/53/1170504853.db2.gz CCEQWGBTBZIKFY-JTQLQIEISA-N 1 1 165.236 0.875 10 30 ACEEMO CC#CC[N@H+]1CC[C@]12CCOC2 1348629119 1170505065 /nfs/dbraw/zinc/50/50/65/1170505065.db2.gz CCEQWGBTBZIKFY-SNVBAGLBSA-N 1 1 165.236 0.875 10 30 ACEEMO N#CC[C@@H](O)C[N@H+]1CC[C@]12CCOC2 1354778007 1170550891 /nfs/dbraw/zinc/55/08/91/1170550891.db2.gz IUSZNVMDRQFOTK-NXEZZACHSA-N 1 1 196.250 0.126 10 30 ACEEMO N#CC[C@@H](O)C[N@H+]1CC[C@@]12CCOC2 1354778014 1170551190 /nfs/dbraw/zinc/55/11/90/1170551190.db2.gz IUSZNVMDRQFOTK-ZJUUUORDSA-N 1 1 196.250 0.126 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1Cc1cnnn1C 1355080031 1170553545 /nfs/dbraw/zinc/55/35/45/1170553545.db2.gz BYXLEXDYRKSUPY-SECBINFHSA-N 1 1 192.266 0.966 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1Cc1cnnn1C 1355080031 1170553551 /nfs/dbraw/zinc/55/35/51/1170553551.db2.gz BYXLEXDYRKSUPY-SECBINFHSA-N 1 1 192.266 0.966 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1Cc1cnnn1C 1355080032 1170553797 /nfs/dbraw/zinc/55/37/97/1170553797.db2.gz BYXLEXDYRKSUPY-VIFPVBQESA-N 1 1 192.266 0.966 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1Cc1cnnn1C 1355080032 1170553804 /nfs/dbraw/zinc/55/38/04/1170553804.db2.gz BYXLEXDYRKSUPY-VIFPVBQESA-N 1 1 192.266 0.966 10 30 ACEEMO CC[N@@H+]1CC[C@H]1C(=O)N(C)CC#N 1442642332 1170566723 /nfs/dbraw/zinc/56/67/23/1170566723.db2.gz SVAPIVYDPGNYMZ-QMMMGPOBSA-N 1 1 181.239 0.063 10 30 ACEEMO CC[N@H+]1CC[C@H]1C(=O)N(C)CC#N 1442642332 1170566728 /nfs/dbraw/zinc/56/67/28/1170566728.db2.gz SVAPIVYDPGNYMZ-QMMMGPOBSA-N 1 1 181.239 0.063 10 30 ACEEMO CC[N@@H+]1CC[C@@H]1C(=O)N(C)CC#N 1442642326 1170566806 /nfs/dbraw/zinc/56/68/06/1170566806.db2.gz SVAPIVYDPGNYMZ-MRVPVSSYSA-N 1 1 181.239 0.063 10 30 ACEEMO CC[N@H+]1CC[C@@H]1C(=O)N(C)CC#N 1442642326 1170566809 /nfs/dbraw/zinc/56/68/09/1170566809.db2.gz SVAPIVYDPGNYMZ-MRVPVSSYSA-N 1 1 181.239 0.063 10 30 ACEEMO C#CCCNC(=O)Cn1cc[nH+]c1C 1443946543 1170567281 /nfs/dbraw/zinc/56/72/81/1170567281.db2.gz QSEJFQWCYKJJIZ-UHFFFAOYSA-N 1 1 191.234 0.331 10 30 ACEEMO C=CCONC(=O)CCc1cnc[nH]1 1449661720 1170568840 /nfs/dbraw/zinc/56/88/40/1170568840.db2.gz ZQFWNCZTGWVRMP-UHFFFAOYSA-N 1 1 195.222 0.576 10 30 ACEEMO CC[N@@H+]1CC[C@H]1C(=O)NCCCC#N 1447632168 1170569198 /nfs/dbraw/zinc/56/91/98/1170569198.db2.gz OXVNNDNVGXITCU-VIFPVBQESA-N 1 1 195.266 0.501 10 30 ACEEMO CC[N@H+]1CC[C@H]1C(=O)NCCCC#N 1447632168 1170569201 /nfs/dbraw/zinc/56/92/01/1170569201.db2.gz OXVNNDNVGXITCU-VIFPVBQESA-N 1 1 195.266 0.501 10 30 ACEEMO CC[N@@H+]1CC[C@@H]1C(=O)NCCCC#N 1447632167 1170569238 /nfs/dbraw/zinc/56/92/38/1170569238.db2.gz OXVNNDNVGXITCU-SECBINFHSA-N 1 1 195.266 0.501 10 30 ACEEMO CC[N@H+]1CC[C@@H]1C(=O)NCCCC#N 1447632167 1170569241 /nfs/dbraw/zinc/56/92/41/1170569241.db2.gz OXVNNDNVGXITCU-SECBINFHSA-N 1 1 195.266 0.501 10 30 ACEEMO CC[C@H](C#N)NC(=O)[C@H]1CC[N@@H+]1CC 1447366692 1170569264 /nfs/dbraw/zinc/56/92/64/1170569264.db2.gz ZNYJZTUPQUEFPH-RKDXNWHRSA-N 1 1 195.266 0.499 10 30 ACEEMO CC[C@H](C#N)NC(=O)[C@H]1CC[N@H+]1CC 1447366692 1170569266 /nfs/dbraw/zinc/56/92/66/1170569266.db2.gz ZNYJZTUPQUEFPH-RKDXNWHRSA-N 1 1 195.266 0.499 10 30 ACEEMO C=CCN(C)C(=O)Cn1cc[nH+]c1C 1448028094 1170569289 /nfs/dbraw/zinc/56/92/89/1170569289.db2.gz XIZBZIGUIVNSTN-UHFFFAOYSA-N 1 1 193.250 0.836 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CC(C)=O 1460032640 1170577410 /nfs/dbraw/zinc/57/74/10/1170577410.db2.gz ZBSQOSCDFUYPSN-SSDOTTSWSA-N 1 1 139.198 0.529 10 30 ACEEMO CC[C@H](C#N)NC(=O)[C@@H]1CC[N@@H+]1CC 1447366543 1170570553 /nfs/dbraw/zinc/57/05/53/1170570553.db2.gz ZNYJZTUPQUEFPH-BDAKNGLRSA-N 1 1 195.266 0.499 10 30 ACEEMO CC[C@H](C#N)NC(=O)[C@@H]1CC[N@H+]1CC 1447366543 1170570557 /nfs/dbraw/zinc/57/05/57/1170570557.db2.gz ZNYJZTUPQUEFPH-BDAKNGLRSA-N 1 1 195.266 0.499 10 30 ACEEMO C[C@H]1[C@@H](O)CC[N@H+]1CCCC#N 1460110710 1170576825 /nfs/dbraw/zinc/57/68/25/1170576825.db2.gz KWNWFJTXHOQOIT-IUCAKERBSA-N 1 1 168.240 0.745 10 30 ACEEMO C#CCOCC[N@H+](C)CC1=NOCC1 1459891828 1170577341 /nfs/dbraw/zinc/57/73/41/1170577341.db2.gz DLSWEZAODCZWFC-UHFFFAOYSA-N 1 1 196.250 0.344 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CC(C)=O 1460032640 1170577408 /nfs/dbraw/zinc/57/74/08/1170577408.db2.gz ZBSQOSCDFUYPSN-SSDOTTSWSA-N 1 1 139.198 0.529 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@H](O)[C@@H]1C 1460103089 1170577399 /nfs/dbraw/zinc/57/73/99/1170577399.db2.gz CHDBCHVINTWZFJ-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](O)[C@@H]1C 1460105928 1170577459 /nfs/dbraw/zinc/57/74/59/1170577459.db2.gz PJGNBWOMILWURP-IUCAKERBSA-N 1 1 153.225 0.465 10 30 ACEEMO CC1CC(C[NH+]2CC(O)(CC#N)C2)C1 1460002992 1170577521 /nfs/dbraw/zinc/57/75/21/1170577521.db2.gz PLCDOVPUNFGGPX-UHFFFAOYSA-N 1 1 194.278 0.993 10 30 ACEEMO N#CCC1(O)C[NH+](CC2CC=CC2)C1 1459996352 1170577551 /nfs/dbraw/zinc/57/75/51/1170577551.db2.gz XRAASSBUMIRCLT-UHFFFAOYSA-N 1 1 192.262 0.913 10 30 ACEEMO C[C@H]1[C@@H](O)CC[N@H+]1CCOCCC#N 1460115063 1170577587 /nfs/dbraw/zinc/57/75/87/1170577587.db2.gz ZDKMLODIMHLZAZ-UWVGGRQHSA-N 1 1 198.266 0.372 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CC(C)=O 1460032647 1170577711 /nfs/dbraw/zinc/57/77/11/1170577711.db2.gz ZBSQOSCDFUYPSN-ZETCQYMHSA-N 1 1 139.198 0.529 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CC(C)=O 1460032647 1170577713 /nfs/dbraw/zinc/57/77/13/1170577713.db2.gz ZBSQOSCDFUYPSN-ZETCQYMHSA-N 1 1 139.198 0.529 10 30 ACEEMO C[C@H](CC#N)[NH2+]C[C@H](O)C(C)(C)O 1460315649 1170579030 /nfs/dbraw/zinc/57/90/30/1170579030.db2.gz TYAVUQOXXKOWFR-SFYZADRCSA-N 1 1 186.255 0.010 10 30 ACEEMO C[C@H](CC#N)[NH2+]C[C@@H](O)C(C)(C)O 1460315647 1170579116 /nfs/dbraw/zinc/57/91/16/1170579116.db2.gz TYAVUQOXXKOWFR-HTQZYQBOSA-N 1 1 186.255 0.010 10 30 ACEEMO C[C@@H](CC#N)[NH2+]C[C@@H](O)C(C)(C)O 1460315648 1170579184 /nfs/dbraw/zinc/57/91/84/1170579184.db2.gz TYAVUQOXXKOWFR-JGVFFNPUSA-N 1 1 186.255 0.010 10 30 ACEEMO C=CCC[N@H+]1CC[C@H](c2nn[nH]n2)C1 1460699362 1170579544 /nfs/dbraw/zinc/57/95/44/1170579544.db2.gz YJMAWPGDYSAILA-QMMMGPOBSA-N 1 1 193.254 0.565 10 30 ACEEMO CC#CCN1CC[N@H+]2C[C@@H](F)C[C@H]2C1 1460896638 1170579925 /nfs/dbraw/zinc/57/99/25/1170579925.db2.gz FZAXCQQUSOLDFB-QWRGUYRKSA-N 1 1 196.269 0.738 10 30 ACEEMO CC#CC[N@@H+]1CCN2C[C@@H](F)C[C@H]2C1 1460896638 1170579931 /nfs/dbraw/zinc/57/99/31/1170579931.db2.gz FZAXCQQUSOLDFB-QWRGUYRKSA-N 1 1 196.269 0.738 10 30 ACEEMO CC#CC[N@H+]1CCN2C[C@@H](F)C[C@H]2C1 1460896638 1170579933 /nfs/dbraw/zinc/57/99/33/1170579933.db2.gz FZAXCQQUSOLDFB-QWRGUYRKSA-N 1 1 196.269 0.738 10 30 ACEEMO C[C@@H](CC#N)[NH2+]C[C@H](O)C(C)(C)O 1460315650 1170579942 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1170822350 /nfs/dbraw/zinc/82/23/50/1170822350.db2.gz BYVHBLRPUUWAHK-UWVGGRQHSA-N 1 1 199.294 0.769 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1C[C@H](O)C(C)(C)O 1620648755 1170824304 /nfs/dbraw/zinc/82/43/04/1170824304.db2.gz BYVHBLRPUUWAHK-ZJUUUORDSA-N 1 1 199.294 0.769 10 30 ACEEMO C#CC[N@H+](C)C[C@@]1(OC)CCOC1 1621549419 1170828035 /nfs/dbraw/zinc/82/80/35/1170828035.db2.gz QFBIEIFLVDPUBS-JTQLQIEISA-N 1 1 183.251 0.357 10 30 ACEEMO C#CC[N@H+](C)C[C@]1(OC)CCOC1 1621549420 1170828493 /nfs/dbraw/zinc/82/84/93/1170828493.db2.gz QFBIEIFLVDPUBS-SNVBAGLBSA-N 1 1 183.251 0.357 10 30 ACEEMO CC#CCNC(=O)Cn1cc[nH+]c1C 1624247712 1170833566 /nfs/dbraw/zinc/83/35/66/1170833566.db2.gz OPJSTIZQVJUWHF-UHFFFAOYSA-N 1 1 191.234 0.331 10 30 ACEEMO C#CCN(C)C(=O)Cn1cc[nH+]c1C 1625061764 1170834832 /nfs/dbraw/zinc/83/48/32/1170834832.db2.gz OYJSDMDADYHMQZ-UHFFFAOYSA-N 1 1 191.234 0.283 10 30 ACEEMO CCN(CC#N)C(=O)[C@@H]1CC[N@@H+]1CC 1625501724 1170835417 /nfs/dbraw/zinc/83/54/17/1170835417.db2.gz BZAMHWGNEFKLIM-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO CCN(CC#N)C(=O)[C@@H]1CC[N@H+]1CC 1625501724 1170835424 /nfs/dbraw/zinc/83/54/24/1170835424.db2.gz BZAMHWGNEFKLIM-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO C#C[C@@H](C)NC(=O)Cn1cc[nH+]c1C 1625828272 1170835653 /nfs/dbraw/zinc/83/56/53/1170835653.db2.gz DBJYOIBPUGKBKH-MRVPVSSYSA-N 1 1 191.234 0.329 10 30 ACEEMO C#C[C@H](C)NC(=O)Cn1cc[nH+]c1C 1625828273 1170836057 /nfs/dbraw/zinc/83/60/57/1170836057.db2.gz DBJYOIBPUGKBKH-QMMMGPOBSA-N 1 1 191.234 0.329 10 30 ACEEMO CCN(CC#N)C(=O)[C@H]1CC[N@@H+]1CC 1625501723 1170836607 /nfs/dbraw/zinc/83/66/07/1170836607.db2.gz BZAMHWGNEFKLIM-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO CCN(CC#N)C(=O)[C@H]1CC[N@H+]1CC 1625501723 1170836617 /nfs/dbraw/zinc/83/66/17/1170836617.db2.gz BZAMHWGNEFKLIM-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO C#CCCCNC(=O)[C@H]1CC[N@H+]1CC 1626893451 1170839271 /nfs/dbraw/zinc/83/92/71/1170839271.db2.gz QNUQZIXWYBPZBQ-SNVBAGLBSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CCCCNC(=O)[C@H]1CC[N@@H+]1CC 1626893451 1170839282 /nfs/dbraw/zinc/83/92/82/1170839282.db2.gz QNUQZIXWYBPZBQ-SNVBAGLBSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CCCCNC(=O)[C@@H]1CC[N@H+]1CC 1626893350 1170841342 /nfs/dbraw/zinc/84/13/42/1170841342.db2.gz QNUQZIXWYBPZBQ-JTQLQIEISA-N 1 1 194.278 0.610 10 30 ACEEMO C#CCCCNC(=O)[C@@H]1CC[N@@H+]1CC 1626893350 1170841350 /nfs/dbraw/zinc/84/13/50/1170841350.db2.gz QNUQZIXWYBPZBQ-JTQLQIEISA-N 1 1 194.278 0.610 10 30 ACEEMO CC[N@@H+]1CC[C@@H]1C(=O)NC[C@@H](C)C#N 1629318636 1170842063 /nfs/dbraw/zinc/84/20/63/1170842063.db2.gz BFJKGEHDSYEXKX-DTWKUNHWSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@H+]1CC[C@@H]1C(=O)NC[C@@H](C)C#N 1629318636 1170842071 /nfs/dbraw/zinc/84/20/71/1170842071.db2.gz BFJKGEHDSYEXKX-DTWKUNHWSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@@H+]1CC[C@H]1C(=O)NC[C@H](C)C#N 1629318635 1170842900 /nfs/dbraw/zinc/84/29/00/1170842900.db2.gz BFJKGEHDSYEXKX-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@H+]1CC[C@H]1C(=O)NC[C@H](C)C#N 1629318635 1170842913 /nfs/dbraw/zinc/84/29/13/1170842913.db2.gz BFJKGEHDSYEXKX-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@@H+]1CC[C@H]1C(=O)NC[C@@H](C)C#N 1629318637 1170843676 /nfs/dbraw/zinc/84/36/76/1170843676.db2.gz BFJKGEHDSYEXKX-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@H+]1CC[C@H]1C(=O)NC[C@@H](C)C#N 1629318637 1170843689 /nfs/dbraw/zinc/84/36/89/1170843689.db2.gz BFJKGEHDSYEXKX-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@@H+]1CC[C@@H]1C(=O)NC[C@H](C)C#N 1629318638 1170844061 /nfs/dbraw/zinc/84/40/61/1170844061.db2.gz BFJKGEHDSYEXKX-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[N@H+]1CC[C@@H]1C(=O)NC[C@H](C)C#N 1629318638 1170844073 /nfs/dbraw/zinc/84/40/73/1170844073.db2.gz BFJKGEHDSYEXKX-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO O=C(C#CC1CC1)NCC[NH+]1CCC1 1632318216 1170845024 /nfs/dbraw/zinc/84/50/24/1170845024.db2.gz PZSHFSMVLOAGMC-UHFFFAOYSA-N 1 1 192.262 0.222 10 30 ACEEMO C#C[C@@H](C)NC(=O)C[N@H+]1CC[C@H](C)C1 1634748726 1170846793 /nfs/dbraw/zinc/84/67/93/1170846793.db2.gz SGIIXOSPLZVTQN-VHSXEESVSA-N 1 1 194.278 0.466 10 30 ACEEMO C#C[C@H](C)NC(=O)C[N@H+]1CC[C@@H](C)C1 1634748728 1170847449 /nfs/dbraw/zinc/84/74/49/1170847449.db2.gz SGIIXOSPLZVTQN-ZJUUUORDSA-N 1 1 194.278 0.466 10 30 ACEEMO C#C[C@@H](C)NC(=O)C[N@H+]1CC[C@@H](C)C1 1634748719 1170848934 /nfs/dbraw/zinc/84/89/34/1170848934.db2.gz SGIIXOSPLZVTQN-NXEZZACHSA-N 1 1 194.278 0.466 10 30 ACEEMO C=CCN(C)C(=O)[C@H]1CC[N@@H+]1CC 1634541336 1170849459 /nfs/dbraw/zinc/84/94/59/1170849459.db2.gz ACTQOGRIGYVNSS-SECBINFHSA-N 1 1 182.267 0.725 10 30 ACEEMO C#C[C@H](C)NC(=O)C[N@H+]1CC[C@H](C)C1 1634748725 1170849558 /nfs/dbraw/zinc/84/95/58/1170849558.db2.gz SGIIXOSPLZVTQN-UWVGGRQHSA-N 1 1 194.278 0.466 10 30 ACEEMO C=CCN(C)C(=O)[C@@H]1CC[N@@H+]1CC 1634541337 1170850182 /nfs/dbraw/zinc/85/01/82/1170850182.db2.gz ACTQOGRIGYVNSS-VIFPVBQESA-N 1 1 182.267 0.725 10 30 ACEEMO C#C[C@@H](CC)NC(=O)[C@@H]1CC[N@@H+]1CC 1635862638 1170851083 /nfs/dbraw/zinc/85/10/83/1170851083.db2.gz BEVJOXPQGKSDPK-UWVGGRQHSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@@H](CC)NC(=O)[C@@H]1CC[N@H+]1CC 1635862638 1170851094 /nfs/dbraw/zinc/85/10/94/1170851094.db2.gz BEVJOXPQGKSDPK-UWVGGRQHSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@H](CC)NC(=O)[C@@H]1CC[N@@H+]1CC 1635862641 1170851264 /nfs/dbraw/zinc/85/12/64/1170851264.db2.gz BEVJOXPQGKSDPK-ZJUUUORDSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@H](CC)NC(=O)[C@@H]1CC[N@H+]1CC 1635862641 1170851273 /nfs/dbraw/zinc/85/12/73/1170851273.db2.gz BEVJOXPQGKSDPK-ZJUUUORDSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@H](CC)NC(=O)[C@H]1CC[N@@H+]1CC 1635862635 1170851590 /nfs/dbraw/zinc/85/15/90/1170851590.db2.gz BEVJOXPQGKSDPK-NXEZZACHSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@H](CC)NC(=O)[C@H]1CC[N@H+]1CC 1635862635 1170851601 /nfs/dbraw/zinc/85/16/01/1170851601.db2.gz BEVJOXPQGKSDPK-NXEZZACHSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@@H](CC)NC(=O)[C@H]1CC[N@@H+]1CC 1635862640 1170851738 /nfs/dbraw/zinc/85/17/38/1170851738.db2.gz BEVJOXPQGKSDPK-VHSXEESVSA-N 1 1 194.278 0.609 10 30 ACEEMO C#C[C@@H](CC)NC(=O)[C@H]1CC[N@H+]1CC 1635862640 1170851747 /nfs/dbraw/zinc/85/17/47/1170851747.db2.gz BEVJOXPQGKSDPK-VHSXEESVSA-N 1 1 194.278 0.609 10 30 ACEEMO C#CCN(C)C(=O)[C@@H]1CC[N@@H+]1CC 1638461966 1170853247 /nfs/dbraw/zinc/85/32/47/1170853247.db2.gz XAPNFSDGGJUXOI-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CCN(C)C(=O)[C@H]1CC[N@@H+]1CC 1638461964 1170854199 /nfs/dbraw/zinc/85/41/99/1170854199.db2.gz XAPNFSDGGJUXOI-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO CC#CC(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 1637115779 1170854755 /nfs/dbraw/zinc/85/47/55/1170854755.db2.gz SHSGTAZRXQFDAE-ZJUUUORDSA-N 1 1 192.262 0.172 10 30 ACEEMO CCC#C[C@H](C)[N@@H+](C)CC(=O)NCC 1641541056 1170857866 /nfs/dbraw/zinc/85/78/66/1170857866.db2.gz ZFHKQNBSMLAXPI-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CCC#C[C@H](C)[N@H+](C)CC(=O)NCC 1641541056 1170857870 /nfs/dbraw/zinc/85/78/70/1170857870.db2.gz ZFHKQNBSMLAXPI-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CCC#C[C@@H](C)[N@@H+](C)CC(=O)NCC 1641541059 1170860099 /nfs/dbraw/zinc/86/00/99/1170860099.db2.gz ZFHKQNBSMLAXPI-SNVBAGLBSA-N 1 1 196.294 0.856 10 30 ACEEMO CCC#C[C@@H](C)[N@H+](C)CC(=O)NCC 1641541059 1170860109 /nfs/dbraw/zinc/86/01/09/1170860109.db2.gz ZFHKQNBSMLAXPI-SNVBAGLBSA-N 1 1 196.294 0.856 10 30 ACEEMO CC#CCN(C)C(=O)[C@H]1CC[N@@H+]1CC 1641702667 1170863501 /nfs/dbraw/zinc/86/35/01/1170863501.db2.gz VRWMLJNRJKHABQ-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO CC#CCN(C)C(=O)[C@@H]1CC[N@@H+]1CC 1641702666 1170863754 /nfs/dbraw/zinc/86/37/54/1170863754.db2.gz VRWMLJNRJKHABQ-JTQLQIEISA-N 1 1 194.278 0.562 10 30 ACEEMO C=CC[C@@H](C)[NH+]1CC(O)(CC#N)C1 1642834864 1170865671 /nfs/dbraw/zinc/86/56/71/1170865671.db2.gz ZIBQAEKUNHJDQX-SECBINFHSA-N 1 1 180.251 0.911 10 30 ACEEMO CC#CC[N@H+]1CC[C@H](O)[C@@H]1C 1643107564 1170866043 /nfs/dbraw/zinc/86/60/43/1170866043.db2.gz PRJXNEQLTWARBR-IUCAKERBSA-N 1 1 153.225 0.465 10 30 ACEEMO C=CC[C@H](C)[NH+]1CC(O)(CC#N)C1 1642834865 1170868297 /nfs/dbraw/zinc/86/82/97/1170868297.db2.gz ZIBQAEKUNHJDQX-VIFPVBQESA-N 1 1 180.251 0.911 10 30 ACEEMO C=CC(C)(C)Nc1nc(N)nc(N)[nH+]1 1643294483 1170868506 /nfs/dbraw/zinc/86/85/06/1170868506.db2.gz LVBNFWVSHFPOMW-UHFFFAOYSA-N 1 1 194.242 0.413 10 30 ACEEMO C#CC[N@@H+](CC)CC1=NOCC1 1644743603 1170876292 /nfs/dbraw/zinc/87/62/92/1170876292.db2.gz KBNDMHLAJOBENX-UHFFFAOYSA-N 1 1 166.224 0.718 10 30 ACEEMO C#CC[N@H+](CC)CC1=NOCC1 1644743603 1170876302 /nfs/dbraw/zinc/87/63/02/1170876302.db2.gz KBNDMHLAJOBENX-UHFFFAOYSA-N 1 1 166.224 0.718 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H](C)[C@@H](O)C1 1645121328 1170876709 /nfs/dbraw/zinc/87/67/09/1170876709.db2.gz GHRWHUCYIUQTRW-VWYCJHECSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@H](C)[C@@H](O)C1 1645121324 1170876943 /nfs/dbraw/zinc/87/69/43/1170876943.db2.gz GHRWHUCYIUQTRW-DCAQKATOSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@H](C)[C@H](O)C1 1645121325 1170877345 /nfs/dbraw/zinc/87/73/45/1170877345.db2.gz GHRWHUCYIUQTRW-GARJFASQSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H](C)[C@H](O)C1 1645121327 1170877366 /nfs/dbraw/zinc/87/73/66/1170877366.db2.gz GHRWHUCYIUQTRW-OUAUKWLOSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+]1C[C@@H](C)C[C@@H](O)C1 1646216209 1170879597 /nfs/dbraw/zinc/87/95/97/1170879597.db2.gz UABLOTVXJWHXOK-HBNTYKKESA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)C[N@@H+](C)CCn1cnnc1 1648214961 1170884519 /nfs/dbraw/zinc/88/45/19/1170884519.db2.gz ZQGKRIZNWMRZJO-UHFFFAOYSA-N 1 1 180.255 0.786 10 30 ACEEMO CC#CC[N@H+]1C[C@H]2COC(=O)[C@H]2C1 1647942374 1170884592 /nfs/dbraw/zinc/88/45/92/1170884592.db2.gz CZBIXOPBHJALHP-IUCAKERBSA-N 1 1 179.219 0.115 10 30 ACEEMO CC#CC(=O)NCc1cnc(CC)[nH]1 1652463703 1170899943 /nfs/dbraw/zinc/89/99/43/1170899943.db2.gz KLNIDEWBEKVAMP-UHFFFAOYSA-N 1 1 191.234 0.612 10 30 ACEEMO CCC#C[C@H](C)[N@H+]1CCNC(=O)CC1 1653311294 1170905440 /nfs/dbraw/zinc/90/54/40/1170905440.db2.gz FRRXVTXDHNCGFE-JTQLQIEISA-N 1 1 194.278 0.610 10 30 ACEEMO CCC#C[C@@H](C)[N@H+]1CCNC(=O)CC1 1653311301 1170905614 /nfs/dbraw/zinc/90/56/14/1170905614.db2.gz FRRXVTXDHNCGFE-SNVBAGLBSA-N 1 1 194.278 0.610 10 30 ACEEMO N#CCC1(O)C[NH+](CCC2CC2)C1 1653387471 1170911407 /nfs/dbraw/zinc/91/14/07/1170911407.db2.gz LATZRSXRNXAABW-UHFFFAOYSA-N 1 1 180.251 0.747 10 30 ACEEMO C=C(C)C[N@@H+](C)C[C@@H](O)C(C)(C)O 1654296640 1170912206 /nfs/dbraw/zinc/91/22/06/1170912206.db2.gz FHXNFIJUANFEJR-SECBINFHSA-N 1 1 187.283 0.626 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1CCNC(=O)CC1 1654356052 1170912676 /nfs/dbraw/zinc/91/26/76/1170912676.db2.gz BNVVEDXZPIRPRP-SNVBAGLBSA-N 1 1 194.278 0.468 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1CCNC(=O)CC1 1654356051 1170913119 /nfs/dbraw/zinc/91/31/19/1170913119.db2.gz BNVVEDXZPIRPRP-JTQLQIEISA-N 1 1 194.278 0.468 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1CC 1653852001 1170913933 /nfs/dbraw/zinc/91/39/33/1170913933.db2.gz OLPIUJPNWBWZJW-MRVPVSSYSA-N 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/nfs/dbraw/zinc/96/00/06/1170960006.db2.gz PCSPEQFDKWXDNG-UHFFFAOYSA-N 1 1 196.294 0.714 10 30 ACEEMO C#CC[N@@H+](CC)CCNC(=O)CC 1691005104 1170960125 /nfs/dbraw/zinc/96/01/25/1170960125.db2.gz UUINIHQYUFEPPL-UHFFFAOYSA-N 1 1 182.267 0.468 10 30 ACEEMO CC#CC[N@H+](C)CCNC(=O)CC 1690919202 1170961434 /nfs/dbraw/zinc/96/14/34/1170961434.db2.gz HAHGFLFDJRWXRP-UHFFFAOYSA-N 1 1 182.267 0.468 10 30 ACEEMO CC[N@@H+](C)CCCNC(=O)[C@H](C)C#N 1707366635 1170962848 /nfs/dbraw/zinc/96/28/48/1170962848.db2.gz GOOBOZRFHXGOFV-SECBINFHSA-N 1 1 197.282 0.604 10 30 ACEEMO CC[N@@H+](C)CCCNC(=O)[C@@H](C)C#N 1707366636 1170963234 /nfs/dbraw/zinc/96/32/34/1170963234.db2.gz GOOBOZRFHXGOFV-VIFPVBQESA-N 1 1 197.282 0.604 10 30 ACEEMO C#CC[N@H+]1CC[C@H]1CNC(=O)CC 1699609355 1170963462 /nfs/dbraw/zinc/96/34/62/1170963462.db2.gz CIAPRRCFZNTBAS-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]1CNC(=O)CC 1699609355 1170963466 /nfs/dbraw/zinc/96/34/66/1170963466.db2.gz CIAPRRCFZNTBAS-VIFPVBQESA-N 1 1 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FJBHXZGORRLULH-UHFFFAOYSA-N 1 1 196.294 0.858 10 30 ACEEMO C#CCC[N@H+](CCNC(C)=O)C1CC1 1731872180 1170973184 /nfs/dbraw/zinc/97/31/84/1170973184.db2.gz OUMUVPFODZZLCT-UHFFFAOYSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](C)NC(C)=O 1733027398 1170973228 /nfs/dbraw/zinc/97/32/28/1170973228.db2.gz RTGKVUCFHNJTFD-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC[N@H+](C)C[C@H](C)NC(C)=O 1733027399 1170973364 /nfs/dbraw/zinc/97/33/64/1170973364.db2.gz RTGKVUCFHNJTFD-QMMMGPOBSA-N 1 1 168.240 0.076 10 30 ACEEMO C=CC[N@H+](C)CCN(C)C(=O)C1CC1 1732575602 1170973587 /nfs/dbraw/zinc/97/35/87/1170973587.db2.gz CWMNXAKDDKUXHF-UHFFFAOYSA-N 1 1 196.294 0.973 10 30 ACEEMO C#CCCCC(=O)NC1C[NH+](CC)C1 1732098741 1170974149 /nfs/dbraw/zinc/97/41/49/1170974149.db2.gz OXJYUPQXZCDRBA-UHFFFAOYSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](NC(=O)CCC)C1 1731370626 1170974320 /nfs/dbraw/zinc/97/43/20/1170974320.db2.gz NDQXCXCBGVCHLI-SNVBAGLBSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)CNC(=O)C1CC1 1734026735 1170976195 /nfs/dbraw/zinc/97/61/95/1170976195.db2.gz WTORVETZLMNAPB-VIFPVBQESA-N 1 1 194.278 0.466 10 30 ACEEMO C#CC[N@H+](C)[C@H](C)CNC(=O)C1CC1 1734026734 1170977344 /nfs/dbraw/zinc/97/73/44/1170977344.db2.gz WTORVETZLMNAPB-SECBINFHSA-N 1 1 194.278 0.466 10 30 ACEEMO CC[C@H](CC#N)[N@H+]1CC[C@H](CO)C1 51887461 571675757 /nfs/dbraw/zinc/67/57/57/571675757.db2.gz LYXFQDLTAQQOIJ-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO C=CCCSC[C@@H]([NH3+])C(=O)OC 70592687 571673275 /nfs/dbraw/zinc/67/32/75/571673275.db2.gz JPPARKIXSNOQGK-SSDOTTSWSA-N 1 1 189.280 0.796 10 30 ACEEMO C=C[C@H](C)[N@H+](C)C[C@H](O)COC 52144838 571675762 /nfs/dbraw/zinc/67/57/62/571675762.db2.gz KTTXJBNLWZPDTI-IUCAKERBSA-N 1 1 173.256 0.500 10 30 ACEEMO CCCCOCCN/C(N)=[NH+]/O 52834686 571676389 /nfs/dbraw/zinc/67/63/89/571676389.db2.gz YJDWUWVVCICARA-UHFFFAOYSA-N 1 1 175.232 0.097 10 30 ACEEMO CC[C@@H](CC#N)[N@H+]1CC[C@H](CO)C1 51887460 571676987 /nfs/dbraw/zinc/67/69/87/571676987.db2.gz LYXFQDLTAQQOIJ-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[NH+](CC)CCCN/C(N)=N/O 52833236 571677168 /nfs/dbraw/zinc/67/71/68/571677168.db2.gz FMFQNXYNBUVDLB-UHFFFAOYSA-N 1 1 188.275 0.012 10 30 ACEEMO CCC[N@H+]1C[C@H](CC#N)NC[C@H]1C 249979629 571677659 /nfs/dbraw/zinc/67/76/59/571677659.db2.gz LZBFCPLNVSAUOB-ZJUUUORDSA-N 1 1 181.283 0.972 10 30 ACEEMO CC[NH+](CC)C[C@H](C)N/C(N)=N/O 52834394 571677726 /nfs/dbraw/zinc/67/77/26/571677726.db2.gz RCJTVXLKHOZBFK-ZETCQYMHSA-N 1 1 188.275 0.010 10 30 ACEEMO C=C[C@@H](C)[N@H+](C)C[C@H](O)COC 52144841 571678019 /nfs/dbraw/zinc/67/80/19/571678019.db2.gz KTTXJBNLWZPDTI-BDAKNGLRSA-N 1 1 173.256 0.500 10 30 ACEEMO CC[NH+](CC)C[C@@H](C)N/C(N)=N/O 52834392 571678053 /nfs/dbraw/zinc/67/80/53/571678053.db2.gz RCJTVXLKHOZBFK-SSDOTTSWSA-N 1 1 188.275 0.010 10 30 ACEEMO C[C@H]([NH2+]Cc1cccnc1)/C(N)=N/O 70604864 571681331 /nfs/dbraw/zinc/68/13/31/571681331.db2.gz YCDHWJXMLBMCSJ-ZETCQYMHSA-N 1 1 194.238 0.306 10 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ZNRHRBSIERRIQU-UHFFFAOYSA-N 1 1 198.310 0.563 10 30 ACEEMO C=CCn1nccc1C(=O)C[NH3+] 213871953 571680750 /nfs/dbraw/zinc/68/07/50/571680750.db2.gz VFHIHFZXUGFMGD-UHFFFAOYSA-N 1 1 165.196 0.211 10 30 ACEEMO C=CCn1cc(C(=O)C[NH3+])cn1 213872030 571680786 /nfs/dbraw/zinc/68/07/86/571680786.db2.gz BOPXKZPXMTVCDQ-UHFFFAOYSA-N 1 1 165.196 0.211 10 30 ACEEMO C#CCNC[C@H](C)[N@H+]1CC[C@H](C)C1 53494300 571681148 /nfs/dbraw/zinc/68/11/48/571681148.db2.gz PCJBTFVFZTXMOR-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+]C[C@H](C)N1CC[C@H](C)C1 53494300 571681151 /nfs/dbraw/zinc/68/11/51/571681151.db2.gz PCJBTFVFZTXMOR-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO N/C(C[NH2+]Cc1cccc(F)c1)=N\O 70604914 571681392 /nfs/dbraw/zinc/68/13/92/571681392.db2.gz BXASYMPLZACDKL-UHFFFAOYSA-N 1 1 197.213 0.662 10 30 ACEEMO C[C@@H]([NH2+]Cc1ccncc1)/C(N)=N/O 70604853 571681401 /nfs/dbraw/zinc/68/14/01/571681401.db2.gz VDXMIUWIPAAKSQ-SSDOTTSWSA-N 1 1 194.238 0.306 10 30 ACEEMO C[C@@H]([NH2+]Cc1cccnc1)/C(N)=N/O 70604865 571681784 /nfs/dbraw/zinc/68/17/84/571681784.db2.gz YCDHWJXMLBMCSJ-SSDOTTSWSA-N 1 1 194.238 0.306 10 30 ACEEMO C[C@H]([NH2+]Cc1ccncc1)/C(N)=N/O 70604852 571682227 /nfs/dbraw/zinc/68/22/27/571682227.db2.gz VDXMIUWIPAAKSQ-ZETCQYMHSA-N 1 1 194.238 0.306 10 30 ACEEMO C[C@H]([NH2+]C/C(N)=N/O)c1ccncc1 70605419 571682327 /nfs/dbraw/zinc/68/23/27/571682327.db2.gz PRBZWLKWAONISD-ZETCQYMHSA-N 1 1 194.238 0.479 10 30 ACEEMO C[C@@H]([NH2+]C/C(N)=N/O)c1ccncc1 70605420 571682363 /nfs/dbraw/zinc/68/23/63/571682363.db2.gz PRBZWLKWAONISD-SSDOTTSWSA-N 1 1 194.238 0.479 10 30 ACEEMO C[C@H]([NH2+]C/C(N)=N/O)c1cccnc1 70605397 571682479 /nfs/dbraw/zinc/68/24/79/571682479.db2.gz RVNIFIRKGWDSMB-ZETCQYMHSA-N 1 1 194.238 0.479 10 30 ACEEMO C[C@H]([NH2+]Cc1cccs1)/C(N)=N/O 70605065 571682651 /nfs/dbraw/zinc/68/26/51/571682651.db2.gz INWODMNIGVPHDZ-LURJTMIESA-N 1 1 199.279 0.973 10 30 ACEEMO C[C@@H]([NH2+]C/C(N)=N/O)c1cccnc1 70605398 571682802 /nfs/dbraw/zinc/68/28/02/571682802.db2.gz RVNIFIRKGWDSMB-SSDOTTSWSA-N 1 1 194.238 0.479 10 30 ACEEMO C#CC(C)(C)[NH2+][C@@H](CC)/C(N)=N/O 70607031 571684059 /nfs/dbraw/zinc/68/40/59/571684059.db2.gz VZISXGWDVPOJQD-ZETCQYMHSA-N 1 1 183.255 0.513 10 30 ACEEMO Cc1cccc(C[NH2+]C/C(N)=N/O)c1 70605848 571684623 /nfs/dbraw/zinc/68/46/23/571684623.db2.gz XPYSVNUSQQUPLK-UHFFFAOYSA-N 1 1 193.250 0.831 10 30 ACEEMO Cc1ccc(C[NH2+]C/C(N)=N/O)s1 70605934 571684631 /nfs/dbraw/zinc/68/46/31/571684631.db2.gz UPVAVAMPXSGVKU-UHFFFAOYSA-N 1 1 199.279 0.893 10 30 ACEEMO C[C@H]([NH2+]CCC(F)(F)F)/C(N)=N/O 70607594 571684650 /nfs/dbraw/zinc/68/46/50/571684650.db2.gz ZXRFRDVILTWXMB-BYPYZUCNSA-N 1 1 199.176 0.663 10 30 ACEEMO C[C@H]([NH2+]Cc1ccsc1)/C(N)=N/O 70607629 571685073 /nfs/dbraw/zinc/68/50/73/571685073.db2.gz ZXWVJHTYEVTFSV-LURJTMIESA-N 1 1 199.279 0.973 10 30 ACEEMO C=CC[N@H+](CCO)C[C@@H]1CCCOC1 687715713 571685428 /nfs/dbraw/zinc/68/54/28/571685428.db2.gz USVSYNOBVLFDPS-NSHDSACASA-N 1 1 199.294 0.893 10 30 ACEEMO C=CC[C@@H]1[NH2+]C[C@@H](CCC)NC1=O 213891520 571685545 /nfs/dbraw/zinc/68/55/45/571685545.db2.gz GVKKQAZDKQZXMZ-BDAKNGLRSA-N 1 1 182.267 0.819 10 30 ACEEMO C[C@@H]([NH2+]CCC(F)(F)F)/C(N)=N/O 70607595 571685753 /nfs/dbraw/zinc/68/57/53/571685753.db2.gz ZXRFRDVILTWXMB-SCSAIBSYSA-N 1 1 199.176 0.663 10 30 ACEEMO C=CC[N@H+](CCO)C[C@H]1CCCOC1 687715712 571685880 /nfs/dbraw/zinc/68/58/80/571685880.db2.gz USVSYNOBVLFDPS-LLVKDONJSA-N 1 1 199.294 0.893 10 30 ACEEMO C[C@@H]([NH2+]Cc1ccsc1)/C(N)=N/O 70607630 571685917 /nfs/dbraw/zinc/68/59/17/571685917.db2.gz ZXWVJHTYEVTFSV-ZCFIWIBFSA-N 1 1 199.279 0.973 10 30 ACEEMO Cc1ccccc1C[NH2+]C/C(N)=N/O 70605820 571686229 /nfs/dbraw/zinc/68/62/29/571686229.db2.gz FAWKVUKAXWEOKD-UHFFFAOYSA-N 1 1 193.250 0.831 10 30 ACEEMO N/C(C[NH2+]Cc1ccsc1)=N\O 70607623 571686253 /nfs/dbraw/zinc/68/62/53/571686253.db2.gz BTVQXOKUKKXLHP-UHFFFAOYSA-N 1 1 185.252 0.584 10 30 ACEEMO N/C(C[NH2+]CCC(F)(F)F)=N/O 70607588 571686348 /nfs/dbraw/zinc/68/63/48/571686348.db2.gz SKMUYAGPLLNLMV-UHFFFAOYSA-N 1 1 185.149 0.275 10 30 ACEEMO CCNCC[NH2+]CCS 22041862 571686408 /nfs/dbraw/zinc/68/64/08/571686408.db2.gz SEPUJPKTDDDYEH-UHFFFAOYSA-N 1 1 148.275 0.115 10 30 ACEEMO Cc1cc(C[NH2+]CC/C(N)=N/O)on1 70608629 571686919 /nfs/dbraw/zinc/68/69/19/571686919.db2.gz YJBKBZFHWZBQSQ-UHFFFAOYSA-N 1 1 198.226 0.209 10 30 ACEEMO C=CC[C@H]1[NH2+]C[C@H](CCC)NC1=O 213891473 571687551 /nfs/dbraw/zinc/68/75/51/571687551.db2.gz GVKKQAZDKQZXMZ-DTWKUNHWSA-N 1 1 182.267 0.819 10 30 ACEEMO C=CC[C@H]1[NH2+]C[C@@H](CCC)NC1=O 213891424 571688006 /nfs/dbraw/zinc/68/80/06/571688006.db2.gz GVKKQAZDKQZXMZ-RKDXNWHRSA-N 1 1 182.267 0.819 10 30 ACEEMO CC[C@H](C)[N@@H+](C)C/C(N)=N/O 37110239 571688011 /nfs/dbraw/zinc/68/80/11/571688011.db2.gz UYVVLZPVTBUQEK-LURJTMIESA-N 1 1 159.233 0.463 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)C/C(N)=N/O 37110238 571689617 /nfs/dbraw/zinc/68/96/17/571689617.db2.gz UYVVLZPVTBUQEK-ZCFIWIBFSA-N 1 1 159.233 0.463 10 30 ACEEMO C[N@H+]1CC[C@H](CN(CC#N)C2CC2)C1 687716387 571690125 /nfs/dbraw/zinc/69/01/25/571690125.db2.gz KPWSSIRQFIRYOT-JTQLQIEISA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@@H](CN(CC#N)C2CC2)C1 687716388 571690663 /nfs/dbraw/zinc/69/06/63/571690663.db2.gz KPWSSIRQFIRYOT-SNVBAGLBSA-N 1 1 193.294 0.926 10 30 ACEEMO NC(=S)N/N=C1\CC[N@H+]2CCC[C@@H]12 206628525 571697826 /nfs/dbraw/zinc/69/78/26/571697826.db2.gz BRZBUMUCZBPCAW-FSEMZKDTSA-N 1 1 198.295 0.044 10 30 ACEEMO CCCN1CC[N@H+](C)C[C@H]1CC#N 250035319 571698540 /nfs/dbraw/zinc/69/85/40/571698540.db2.gz SQTTUVUYCSXGSE-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO CCCN1CC[N@@H+](C)C[C@H]1CC#N 250035319 571698543 /nfs/dbraw/zinc/69/85/43/571698543.db2.gz SQTTUVUYCSXGSE-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO CCC[N@H+]1C[C@H](C)N[C@@H](CC#N)C1 250062966 571699858 /nfs/dbraw/zinc/69/98/58/571699858.db2.gz XVGZRAKEICKLOY-UWVGGRQHSA-N 1 1 181.283 0.972 10 30 ACEEMO COC(OC)[C@H](C)[NH2+]C[C@H](C)C#N 70622899 571700786 /nfs/dbraw/zinc/70/07/86/571700786.db2.gz PQJSCPVSZZSADR-SFYZADRCSA-N 1 1 186.255 0.743 10 30 ACEEMO COC(OC)[C@@H](C)[NH2+]C[C@@H](C)C#N 70622902 571701267 /nfs/dbraw/zinc/70/12/67/571701267.db2.gz PQJSCPVSZZSADR-JGVFFNPUSA-N 1 1 186.255 0.743 10 30 ACEEMO CCC[N@H+]1CCN(C)[C@@H](CC#N)C1 250053405 571702384 /nfs/dbraw/zinc/70/23/84/571702384.db2.gz WMEDPSMXMFVURJ-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO COC(OC)[C@@H](C)[NH2+]C[C@H](C)C#N 70622901 571702689 /nfs/dbraw/zinc/70/26/89/571702689.db2.gz PQJSCPVSZZSADR-HTQZYQBOSA-N 1 1 186.255 0.743 10 30 ACEEMO COC(OC)[C@H](C)[NH2+]C[C@@H](C)C#N 70622900 571702829 /nfs/dbraw/zinc/70/28/29/571702829.db2.gz PQJSCPVSZZSADR-YUMQZZPRSA-N 1 1 186.255 0.743 10 30 ACEEMO N#C[C@@H](N)C[N@H+](CC1CC1)C1CC1 70635920 571714083 /nfs/dbraw/zinc/71/40/83/571714083.db2.gz RXHRUUTWDFCFRB-SECBINFHSA-N 1 1 179.267 0.712 10 30 ACEEMO N#C[C@@H](N)C[N@@H+](CC1CC1)C1CC1 70635920 571714085 /nfs/dbraw/zinc/71/40/85/571714085.db2.gz RXHRUUTWDFCFRB-SECBINFHSA-N 1 1 179.267 0.712 10 30 ACEEMO N#C[C@H](N)C[N@H+](CC1CC1)C1CC1 70635922 571714324 /nfs/dbraw/zinc/71/43/24/571714324.db2.gz RXHRUUTWDFCFRB-VIFPVBQESA-N 1 1 179.267 0.712 10 30 ACEEMO N#C[C@H](N)C[N@@H+](CC1CC1)C1CC1 70635922 571714327 /nfs/dbraw/zinc/71/43/27/571714327.db2.gz RXHRUUTWDFCFRB-VIFPVBQESA-N 1 1 179.267 0.712 10 30 ACEEMO C[N@H+]1CCn2cc(CC#N)cc2C1 214113168 571717515 /nfs/dbraw/zinc/71/75/15/571717515.db2.gz MYWUSENRMYFHKR-UHFFFAOYSA-N 1 1 175.235 1.000 10 30 ACEEMO C[N@H+]1CCn2c(CC#N)cnc2C1 214134988 571720070 /nfs/dbraw/zinc/72/00/70/571720070.db2.gz ZQMFVXQKDUCCOD-UHFFFAOYSA-N 1 1 176.223 0.395 10 30 ACEEMO N#C[C@H]1C[N@@H+]2CCCC[C@@H]12 24142953 571720446 /nfs/dbraw/zinc/72/04/46/571720446.db2.gz JTRXMUGDHXOZHO-YUMQZZPRSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@H]1C[N@H+]2CCCC[C@@H]12 24142953 571720448 /nfs/dbraw/zinc/72/04/48/571720448.db2.gz JTRXMUGDHXOZHO-YUMQZZPRSA-N 1 1 136.198 0.994 10 30 ACEEMO C[N@H+]1CCn2c(cnc2CC#N)C1 214134905 571720873 /nfs/dbraw/zinc/72/08/73/571720873.db2.gz LTLJRDROBDGRCR-UHFFFAOYSA-N 1 1 176.223 0.395 10 30 ACEEMO N#C[C@@H]1C[N@H+]2CCCC[C@@H]12 24142949 571722712 /nfs/dbraw/zinc/72/27/12/571722712.db2.gz JTRXMUGDHXOZHO-SFYZADRCSA-N 1 1 136.198 0.994 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+](CCC)C1 393395836 571722000 /nfs/dbraw/zinc/72/20/00/571722000.db2.gz UTDNCZGRWYQHGO-SNVBAGLBSA-N 1 1 182.267 0.625 10 30 ACEEMO N#C[C@@H]1C[N@@H+]2CCCC[C@@H]12 24142949 571722711 /nfs/dbraw/zinc/72/27/11/571722711.db2.gz JTRXMUGDHXOZHO-SFYZADRCSA-N 1 1 136.198 0.994 10 30 ACEEMO C[N@H+](C/C(N)=N/O)[C@H]1CCSC1 37175014 571725186 /nfs/dbraw/zinc/72/51/86/571725186.db2.gz LIPRBBZLIBKMTL-LURJTMIESA-N 1 1 189.284 0.170 10 30 ACEEMO C[N@@H+](C/C(N)=N/O)[C@H]1CCSC1 37175014 571725190 /nfs/dbraw/zinc/72/51/90/571725190.db2.gz LIPRBBZLIBKMTL-LURJTMIESA-N 1 1 189.284 0.170 10 30 ACEEMO C[N@H+](C/C(N)=N/O)[C@@H]1CCSC1 37175013 571725420 /nfs/dbraw/zinc/72/54/20/571725420.db2.gz LIPRBBZLIBKMTL-ZCFIWIBFSA-N 1 1 189.284 0.170 10 30 ACEEMO C[N@@H+](C/C(N)=N/O)[C@@H]1CCSC1 37175013 571725424 /nfs/dbraw/zinc/72/54/24/571725424.db2.gz LIPRBBZLIBKMTL-ZCFIWIBFSA-N 1 1 189.284 0.170 10 30 ACEEMO O=C[C@@H]1CC[C@H]2CCC[N@@H+]12 24260283 571727928 /nfs/dbraw/zinc/72/79/28/571727928.db2.gz ATMYZUAUZHESGP-SFYZADRCSA-N 1 1 139.198 0.812 10 30 ACEEMO O=C[C@H]1CC[C@H]2CCC[N@@H+]12 24260288 571727962 /nfs/dbraw/zinc/72/79/62/571727962.db2.gz ATMYZUAUZHESGP-HTQZYQBOSA-N 1 1 139.198 0.812 10 30 ACEEMO O=C[C@H]1CC[C@@H]2CCC[N@H+]21 24260279 571728524 /nfs/dbraw/zinc/72/85/24/571728524.db2.gz ATMYZUAUZHESGP-JGVFFNPUSA-N 1 1 139.198 0.812 10 30 ACEEMO O=C[C@@H]1CC[C@@H]2CCC[N@@H+]12 24260275 571728800 /nfs/dbraw/zinc/72/88/00/571728800.db2.gz ATMYZUAUZHESGP-YUMQZZPRSA-N 1 1 139.198 0.812 10 30 ACEEMO O/N=C1/CC[N@H+]2CCC[C@H]12 24263035 571729293 /nfs/dbraw/zinc/72/92/93/571729293.db2.gz OMGXBVANAPFLSZ-QHRPWQPMSA-N 1 1 140.186 0.685 10 30 ACEEMO C[N@@H+](CCC#N)C(C)(C)CCO 687798714 571729555 /nfs/dbraw/zinc/72/95/55/571729555.db2.gz LDRUIJXWGBSCLP-UHFFFAOYSA-N 1 1 170.256 0.993 10 30 ACEEMO N#C[C@@H](C[NH2+]CCO)c1ccccc1 70836232 571730474 /nfs/dbraw/zinc/73/04/74/571730474.db2.gz IRSXPOGYMLQCNJ-NSHDSACASA-N 1 1 190.246 0.876 10 30 ACEEMO N#C[C@H](C[NH2+]CCO)c1ccccc1 70836227 571731273 /nfs/dbraw/zinc/73/12/73/571731273.db2.gz IRSXPOGYMLQCNJ-LLVKDONJSA-N 1 1 190.246 0.876 10 30 ACEEMO C=C(C)COCC[NH2+]C(C)(C)CN 168653102 571732007 /nfs/dbraw/zinc/73/20/07/571732007.db2.gz GZUIOTLVPPICTM-UHFFFAOYSA-N 1 1 186.299 0.906 10 30 ACEEMO C=C(C)COCCNC(C)(C)C[NH3+] 168653102 571732008 /nfs/dbraw/zinc/73/20/08/571732008.db2.gz GZUIOTLVPPICTM-UHFFFAOYSA-N 1 1 186.299 0.906 10 30 ACEEMO CCCOC(=O)[C@@H]([NH3+])C(C)(C)S 214205037 571733815 /nfs/dbraw/zinc/73/38/15/571733815.db2.gz RRNMSEXDHZYCQD-ZCFIWIBFSA-N 1 1 191.296 0.975 10 30 ACEEMO CSC(=NC[C@@H]1CC[N@@H+]1C)NC#N 712273062 571735411 /nfs/dbraw/zinc/73/54/11/571735411.db2.gz UQBCZIJTSQFWSW-ZETCQYMHSA-N 1 1 198.295 0.480 10 30 ACEEMO CSC(=NC[C@@H]1CC[N@H+]1C)NC#N 712273062 571735414 /nfs/dbraw/zinc/73/54/14/571735414.db2.gz 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70913779 571742005 /nfs/dbraw/zinc/74/20/05/571742005.db2.gz MTXSIJQLXWPVAG-UHFFFAOYSA-N 1 1 198.310 0.563 10 30 ACEEMO C=C(C)CN1CCC[N@H+](CCO)CC1 70913779 571742007 /nfs/dbraw/zinc/74/20/07/571742007.db2.gz MTXSIJQLXWPVAG-UHFFFAOYSA-N 1 1 198.310 0.563 10 30 ACEEMO C=C(C)CN1CCC[N@@H+](CCO)CC1 70913779 571742010 /nfs/dbraw/zinc/74/20/10/571742010.db2.gz MTXSIJQLXWPVAG-UHFFFAOYSA-N 1 1 198.310 0.563 10 30 ACEEMO C=C[C@H](C)N1CCC[N@@H+](CCO)CC1 70913949 571743059 /nfs/dbraw/zinc/74/30/59/571743059.db2.gz CXMLZGGAGQYWMT-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C[C@H](C)[N@@H+]1CCCN(CCO)CC1 70913949 571743065 /nfs/dbraw/zinc/74/30/65/571743065.db2.gz CXMLZGGAGQYWMT-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCCN(CCO)CC1 70913949 571743067 /nfs/dbraw/zinc/74/30/67/571743067.db2.gz CXMLZGGAGQYWMT-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C[C@@H](C)N1CCC[N@@H+](CCO)CC1 70913952 571743165 /nfs/dbraw/zinc/74/31/65/571743165.db2.gz CXMLZGGAGQYWMT-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCCN(CCO)CC1 70913952 571743168 /nfs/dbraw/zinc/74/31/68/571743168.db2.gz CXMLZGGAGQYWMT-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCCN(CCO)CC1 70913952 571743169 /nfs/dbraw/zinc/74/31/69/571743169.db2.gz CXMLZGGAGQYWMT-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO N#CCCCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 686232545 571743965 /nfs/dbraw/zinc/74/39/65/571743965.db2.gz GPHCDKPTSNWDHW-ZJUUUORDSA-N 1 1 198.266 0.108 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@@H+](CC1CC1)C1CC1 70736607 571746597 /nfs/dbraw/zinc/74/65/97/571746597.db2.gz JFWUEVDAHJWEOR-ZETCQYMHSA-N 1 1 197.282 0.996 10 30 ACEEMO CN[C@H](C#N)CC[N@H+]1CC[C@@H](OC)C1 234426876 571753274 /nfs/dbraw/zinc/75/32/74/571753274.db2.gz AMELJWPYGVVTSN-VHSXEESVSA-N 1 1 197.282 0.209 10 30 ACEEMO C[NH2+]C[C@@H]1CC[N@@H+](CCCC#N)C1 70799813 571754947 /nfs/dbraw/zinc/75/49/47/571754947.db2.gz YVPASROKKNOUQG-JTQLQIEISA-N 1 1 181.283 0.831 10 30 ACEEMO C[NH2+]C[C@@H]1CCN(CCCC#N)C1 70799813 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/nfs/dbraw/zinc/75/98/69/571759869.db2.gz CEVTWKHYZIFRAB-VIFPVBQESA-N 1 1 170.256 0.069 10 30 ACEEMO CC#CCC[N@@H+](C)C[C@H](C)CO 687798775 571760557 /nfs/dbraw/zinc/76/05/57/571760557.db2.gz QVLKDZUSJJJTKV-JTQLQIEISA-N 1 1 169.268 0.960 10 30 ACEEMO CN(C[C@@H]1CC[N@@H+](C)C1)C[C@@H]1CO1 70821967 571760997 /nfs/dbraw/zinc/76/09/97/571760997.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 1 1 184.283 0.269 10 30 ACEEMO CCN(C)C(=O)[C@H](C)[NH2+]C[C@H](C)C#N 231851503 571761444 /nfs/dbraw/zinc/76/14/44/571761444.db2.gz XSNYUCVEPFFTGK-BDAKNGLRSA-N 1 1 197.282 0.602 10 30 ACEEMO CC(C)(C)[N@@H+](CCO)CCC#N 687798845 571762557 /nfs/dbraw/zinc/76/25/57/571762557.db2.gz WKQRUICVVIEREP-UHFFFAOYSA-N 1 1 170.256 0.993 10 30 ACEEMO C[N@H+]1CC[C@@H]2[C@@H](CC=O)[C@@H]21 26282007 571762681 /nfs/dbraw/zinc/76/26/81/571762681.db2.gz GSNOQMZXWLWUAZ-BWZBUEFSSA-N 1 1 139.198 0.526 10 30 ACEEMO C[C@@H](C#N)CN[C@@H]1CC[N@H+]2CCC[C@@H]12 219277864 571763526 /nfs/dbraw/zinc/76/35/26/571763526.db2.gz AGARKDKWWKKOJR-AXFHLTTASA-N 1 1 193.294 0.972 10 30 ACEEMO CN[C@@H](C#N)C[N@@H+]1CC[C@H](C2CC2)C1 400005699 571763669 /nfs/dbraw/zinc/76/36/69/571763669.db2.gz RECFJGZMDLTAIS-QWRGUYRKSA-N 1 1 193.294 0.830 10 30 ACEEMO COC(C)(C)C[N@H+](C)CC=O 17668016 571764027 /nfs/dbraw/zinc/76/40/27/571764027.db2.gz JEKNVVNSUFEOSA-UHFFFAOYSA-N 1 1 159.229 0.542 10 30 ACEEMO COC(C)(C)C[N@@H+](C)CC=O 17668016 571764029 /nfs/dbraw/zinc/76/40/29/571764029.db2.gz JEKNVVNSUFEOSA-UHFFFAOYSA-N 1 1 159.229 0.542 10 30 ACEEMO CN[C@H](C#N)C[N@@H+]1CC[C@H](C2CC2)C1 400005700 571764177 /nfs/dbraw/zinc/76/41/77/571764177.db2.gz RECFJGZMDLTAIS-WDEREUQCSA-N 1 1 193.294 0.830 10 30 ACEEMO CN[C@H](C#N)C[N@H+]1CC[C@H](C2CC2)C1 400005700 571764179 /nfs/dbraw/zinc/76/41/79/571764179.db2.gz RECFJGZMDLTAIS-WDEREUQCSA-N 1 1 193.294 0.830 10 30 ACEEMO N#C[C@@H]1[C@@H]2C[C@@H]2C[N@@H+]1C1CC1 18889247 571764276 /nfs/dbraw/zinc/76/42/76/571764276.db2.gz OJTFBBQEBGJHEF-FTLITQJKSA-N 1 1 148.209 0.993 10 30 ACEEMO N#C[C@@H]1[C@@H]2C[C@@H]2C[N@H+]1C1CC1 18889247 571764278 /nfs/dbraw/zinc/76/42/78/571764278.db2.gz OJTFBBQEBGJHEF-FTLITQJKSA-N 1 1 148.209 0.993 10 30 ACEEMO CN[C@@H](C#N)C[N@@H+]1CC[C@@H](C2CC2)C1 400005698 571764298 /nfs/dbraw/zinc/76/42/98/571764298.db2.gz RECFJGZMDLTAIS-MNOVXSKESA-N 1 1 193.294 0.830 10 30 ACEEMO CN[C@@H](C#N)C[N@H+]1CC[C@@H](C2CC2)C1 400005698 571764300 /nfs/dbraw/zinc/76/43/00/571764300.db2.gz RECFJGZMDLTAIS-MNOVXSKESA-N 1 1 193.294 0.830 10 30 ACEEMO C[C@@H]1[C@@H]2[C@@H](C#N)[C@@H]2C[N@H+]1C 17895292 571764603 /nfs/dbraw/zinc/76/46/03/571764603.db2.gz WRNZSWHHQSAWLT-VGRMVHKJSA-N 1 1 136.198 0.706 10 30 ACEEMO CN[C@H](C#N)C[N@@H+]1CC[C@@H](C2CC2)C1 400005697 571764626 /nfs/dbraw/zinc/76/46/26/571764626.db2.gz RECFJGZMDLTAIS-GHMZBOCLSA-N 1 1 193.294 0.830 10 30 ACEEMO CN[C@H](C#N)C[N@H+]1CC[C@@H](C2CC2)C1 400005697 571764630 /nfs/dbraw/zinc/76/46/30/571764630.db2.gz RECFJGZMDLTAIS-GHMZBOCLSA-N 1 1 193.294 0.830 10 30 ACEEMO CC[C@](C)(O)C[N@@H+](C)CC=O 17667927 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/nfs/dbraw/zinc/81/44/39/571814439.db2.gz DAWXLGOCGSMRHF-IUCAKERBSA-N 1 1 198.266 0.276 10 30 ACEEMO CC[C@@](C)(C=O)C[N@@H+](C)C[C@H](C)O 251375797 571814559 /nfs/dbraw/zinc/81/45/59/571814559.db2.gz ZEKQFXMJRFUNPX-VHSXEESVSA-N 1 1 187.283 0.914 10 30 ACEEMO CC[C@@H](CC#N)[N@@H+](C)C[C@H](C)O 251300811 571814694 /nfs/dbraw/zinc/81/46/94/571814694.db2.gz BOQPPLGXDALCGL-IUCAKERBSA-N 1 1 170.256 0.991 10 30 ACEEMO C[C@H]1CCC[N@@H+]1C[C@@H](C)/C(N)=N/O 37911010 571814545 /nfs/dbraw/zinc/81/45/45/571814545.db2.gz VCRMTMRSGHZZQC-SFYZADRCSA-N 1 1 185.271 0.853 10 30 ACEEMO C[N@@H+](CCO)[C@H]1CCCC[C@@H]1C#N 37899289 571815657 /nfs/dbraw/zinc/81/56/57/571815657.db2.gz QFXYBEDHVVSGAB-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO C[N@@H+](CCO)[C@@H]1CCCC[C@@H]1C#N 37899288 571815809 /nfs/dbraw/zinc/81/58/09/571815809.db2.gz QFXYBEDHVVSGAB-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@](C)(C=O)C[N@@H+](C)C[C@H](C)O 251375794 571815863 /nfs/dbraw/zinc/81/58/63/571815863.db2.gz ZEKQFXMJRFUNPX-UWVGGRQHSA-N 1 1 187.283 0.914 10 30 ACEEMO C=C1CCC[N@H+]([C@@H]2COCC[C@H]2O)C1 687802099 571816347 /nfs/dbraw/zinc/81/63/47/571816347.db2.gz YOHVROBGWCXCBT-GHMZBOCLSA-N 1 1 197.278 0.788 10 30 ACEEMO C[C@H](C[N@H+]1CCC[C@H]1C)/C(N)=N/O 37911009 571816561 /nfs/dbraw/zinc/81/65/61/571816561.db2.gz VCRMTMRSGHZZQC-HTQZYQBOSA-N 1 1 185.271 0.853 10 30 ACEEMO C#CC[N@H+](CCC)[C@@H]1COCC[C@@H]1O 687802282 571822256 /nfs/dbraw/zinc/82/22/56/571822256.db2.gz NVJQAMGYFVSUDL-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO C=C1CCC[N@H+]([C@H]2COCC[C@@H]2O)C1 687802101 571817594 /nfs/dbraw/zinc/81/75/94/571817594.db2.gz YOHVROBGWCXCBT-QWRGUYRKSA-N 1 1 197.278 0.788 10 30 ACEEMO C[C@@H](C/C(N)=N/O)[N@H+]1CCC[C@H]1C 37911015 571817889 /nfs/dbraw/zinc/81/78/89/571817889.db2.gz ROAVBJKQPHZOBU-SFYZADRCSA-N 1 1 185.271 0.996 10 30 ACEEMO C=C1CCC[N@H+]([C@@H]2COCC[C@@H]2O)C1 687802100 571818000 /nfs/dbraw/zinc/81/80/00/571818000.db2.gz YOHVROBGWCXCBT-MNOVXSKESA-N 1 1 197.278 0.788 10 30 ACEEMO C=C1CCC[N@H+]([C@H]2COCC[C@H]2O)C1 687802102 571818537 /nfs/dbraw/zinc/81/85/37/571818537.db2.gz YOHVROBGWCXCBT-WDEREUQCSA-N 1 1 197.278 0.788 10 30 ACEEMO CN[C@@H](C#N)CC[N@H+]1CC[C@H](C)C1 251800795 571819191 /nfs/dbraw/zinc/81/91/91/571819191.db2.gz XZBGPXNTSQVRAV-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@H]1COCC[C@H]1O 710932266 571819645 /nfs/dbraw/zinc/81/96/45/571819645.db2.gz MIQWQKQTCBSQFE-KXUCPTDWSA-N 1 1 198.266 0.418 10 30 ACEEMO C#CC[N@H+](CCC)[C@H]1COCC[C@H]1O 687802284 571819759 /nfs/dbraw/zinc/81/97/59/571819759.db2.gz NVJQAMGYFVSUDL-WDEREUQCSA-N 1 1 197.278 0.481 10 30 ACEEMO C#CC[N@H+](CCC)[C@H]1COCC[C@@H]1O 687802283 571820155 /nfs/dbraw/zinc/82/01/55/571820155.db2.gz NVJQAMGYFVSUDL-QWRGUYRKSA-N 1 1 197.278 0.481 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@H]1COCC[C@@H]1O 710932267 571820559 /nfs/dbraw/zinc/82/05/59/571820559.db2.gz MIQWQKQTCBSQFE-UTLUCORTSA-N 1 1 198.266 0.418 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@@H]1COCC[C@@H]1O 710932265 571821170 /nfs/dbraw/zinc/82/11/70/571821170.db2.gz MIQWQKQTCBSQFE-BBBLOLIVSA-N 1 1 198.266 0.418 10 30 ACEEMO C#CCNC[C@@H](C)[N@H+]1CC[C@H](C)C1 251713010 571821550 /nfs/dbraw/zinc/82/15/50/571821550.db2.gz PCJBTFVFZTXMOR-WDEREUQCSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+]C[C@@H](C)N1CC[C@H](C)C1 251713010 571821552 /nfs/dbraw/zinc/82/15/52/571821552.db2.gz PCJBTFVFZTXMOR-WDEREUQCSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[N@H+](CCC)[C@@H]1COCC[C@H]1O 687802281 571821571 /nfs/dbraw/zinc/82/15/71/571821571.db2.gz NVJQAMGYFVSUDL-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO C=CC[N@H+](CCO)Cc1[nH]cnc1C 687802423 571823271 /nfs/dbraw/zinc/82/32/71/571823271.db2.gz JEYXGSGVGCBUMF-UHFFFAOYSA-N 1 1 195.266 0.698 10 30 ACEEMO C[C@H](C1CC1)[N@@H+](C)C/C(N)=N/O 35207516 571823366 /nfs/dbraw/zinc/82/33/66/571823366.db2.gz JNFVJWQQLNZRAM-ZCFIWIBFSA-N 1 1 171.244 0.463 10 30 ACEEMO CN[C@@H](C#N)CC[N@H+]1CCC[C@H]1C 252107687 571825223 /nfs/dbraw/zinc/82/52/23/571825223.db2.gz HGOZQYQGFROSKM-NXEZZACHSA-N 1 1 181.283 0.972 10 30 ACEEMO C[N@H+]1C[C@@H]2CN(CCCC#N)C[C@@H]2C1 687802501 571825754 /nfs/dbraw/zinc/82/57/54/571825754.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 1 1 193.294 0.784 10 30 ACEEMO C[N@@H+]1C[C@H]2C[NH+](CCCC#N)C[C@H]2C1 687802501 571825758 /nfs/dbraw/zinc/82/57/58/571825758.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 1 1 193.294 0.784 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C)[C@@H]1C=O 39060941 571828770 /nfs/dbraw/zinc/82/87/70/571828770.db2.gz SHNBQOKHRLUEOZ-HTQZYQBOSA-N 1 1 141.214 0.916 10 30 ACEEMO COC1(OC)CC[C@@H]1[NH2+]C[C@@H](C)C#N 710958206 571832956 /nfs/dbraw/zinc/83/29/56/571832956.db2.gz IZOGQZWNTPIFKE-IUCAKERBSA-N 1 1 198.266 0.887 10 30 ACEEMO C[C@H]1CCC[N@@H+](C)[C@@H]1C=O 39060943 571830067 /nfs/dbraw/zinc/83/00/67/571830067.db2.gz SHNBQOKHRLUEOZ-JGVFFNPUSA-N 1 1 141.214 0.916 10 30 ACEEMO COC1(OC)CC[C@H]1[NH2+]C[C@H](C)C#N 710958210 571831361 /nfs/dbraw/zinc/83/13/61/571831361.db2.gz IZOGQZWNTPIFKE-RKDXNWHRSA-N 1 1 198.266 0.887 10 30 ACEEMO CCC[N@@H+](C)C[C@@H]1CO1 5066676 571831778 /nfs/dbraw/zinc/83/17/78/571831778.db2.gz YHAGPUPVHLYJTL-SSDOTTSWSA-N 1 1 129.203 0.727 10 30 ACEEMO COC1(OC)CC[C@H]1[NH2+]C[C@@H](C)C#N 710958201 571832333 /nfs/dbraw/zinc/83/23/33/571832333.db2.gz IZOGQZWNTPIFKE-DTWKUNHWSA-N 1 1 198.266 0.887 10 30 ACEEMO COC1(OC)CC[C@@H]1[NH2+]C[C@H](C)C#N 710958197 571832376 /nfs/dbraw/zinc/83/23/76/571832376.db2.gz IZOGQZWNTPIFKE-BDAKNGLRSA-N 1 1 198.266 0.887 10 30 ACEEMO CCC[N@@H+](C)C[C@H]1CO1 5066685 571832531 /nfs/dbraw/zinc/83/25/31/571832531.db2.gz YHAGPUPVHLYJTL-ZETCQYMHSA-N 1 1 129.203 0.727 10 30 ACEEMO CC[N@@H+](CCO)[C@@H]1CCC[C@H]1C#N 252414789 571833122 /nfs/dbraw/zinc/83/31/22/571833122.db2.gz IZWXYZIXLZMLFP-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO CCOC(=O)C=C(O)C[N+](C)(C)C 38171336 571834323 /nfs/dbraw/zinc/83/43/23/571834323.db2.gz ROLRXDIMKFRADI-UHFFFAOYSA-N 1 1 188.247 0.215 10 30 ACEEMO C=CCSC[C@@H]([NH3+])C(=O)OCC 78683714 571834498 /nfs/dbraw/zinc/83/44/98/571834498.db2.gz HIYFJOIQWDDPQV-SSDOTTSWSA-N 1 1 189.280 0.796 10 30 ACEEMO CC[C@H](C)[N@@H+](C)[C@H](C)C(N)=NO 252449273 571837830 /nfs/dbraw/zinc/83/78/30/571837830.db2.gz ZIPZDRRGVTUMJY-NKWVEPMBSA-N 1 1 173.260 0.852 10 30 ACEEMO COC[C@@H](C)[N@H+](C)[C@H](C)C(N)=NO 252449215 571836185 /nfs/dbraw/zinc/83/61/85/571836185.db2.gz VMAWTILJGUMDFX-RNFRBKRXSA-N 1 1 189.259 0.088 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)[C@H](C)C(N)=NO 252449215 571836189 /nfs/dbraw/zinc/83/61/89/571836189.db2.gz VMAWTILJGUMDFX-RNFRBKRXSA-N 1 1 189.259 0.088 10 30 ACEEMO C[C@H](C(N)=NO)[N@H+](C)[C@H](C)C1CC1 252449265 571837857 /nfs/dbraw/zinc/83/78/57/571837857.db2.gz YWVQBDLLZRSTIG-RNFRBKRXSA-N 1 1 185.271 0.852 10 30 ACEEMO C=CC[NH2+][C@@H](CN)CC(C)(C)OC 234635349 571836656 /nfs/dbraw/zinc/83/66/56/571836656.db2.gz UVGGDLIPAGVNTQ-SECBINFHSA-N 1 1 186.299 0.904 10 30 ACEEMO C#C[C@@H](C)[NH2+][C@@H](CN)CC(C)(C)OC 234636588 571836693 /nfs/dbraw/zinc/83/66/93/571836693.db2.gz MTMGCVFKNLLHBS-NXEZZACHSA-N 1 1 198.310 0.740 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)[C@H](C)C(N)=NO 252449274 571837227 /nfs/dbraw/zinc/83/72/27/571837227.db2.gz ZIPZDRRGVTUMJY-RNFRBKRXSA-N 1 1 173.260 0.852 10 30 ACEEMO C#CC[N@H+]1CC[C@@H](C)[C@@H](OC)C1 221124396 571837463 /nfs/dbraw/zinc/83/74/63/571837463.db2.gz JVRAHRCWBWTNQG-ZJUUUORDSA-N 1 1 167.252 0.976 10 30 ACEEMO COC[C@H](C)[N@H+](C)[C@H](C)C(N)=NO 252449214 571837766 /nfs/dbraw/zinc/83/77/66/571837766.db2.gz VMAWTILJGUMDFX-NKWVEPMBSA-N 1 1 189.259 0.088 10 30 ACEEMO COC[C@H](C)[N@@H+](C)[C@H](C)C(N)=NO 252449214 571837769 /nfs/dbraw/zinc/83/77/69/571837769.db2.gz VMAWTILJGUMDFX-NKWVEPMBSA-N 1 1 189.259 0.088 10 30 ACEEMO C#CCC[NH2+]C1(CN)CC(OC)C1 234639587 571840352 /nfs/dbraw/zinc/84/03/52/571840352.db2.gz CSOUKGKDQSNWPM-UHFFFAOYSA-N 1 1 182.267 0.106 10 30 ACEEMO C=C(C)C[NH2+]C1(CN)CC(OC)C1 234639360 571840541 /nfs/dbraw/zinc/84/05/41/571840541.db2.gz IBAACCWLPSYSMS-UHFFFAOYSA-N 1 1 184.283 0.658 10 30 ACEEMO C[C@@H]1C[N@H+](CCCCC#N)C[C@@H]1N 235361170 571840709 /nfs/dbraw/zinc/84/07/09/571840709.db2.gz DIJPTHJATRXFLQ-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCCC#N)C[C@@H]1N 235361170 571840710 /nfs/dbraw/zinc/84/07/10/571840710.db2.gz DIJPTHJATRXFLQ-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C=CC[NH2+]C1(CN)CC(OC)C1 234639542 571841440 /nfs/dbraw/zinc/84/14/40/571841440.db2.gz VNYNWTJILFPUKI-UHFFFAOYSA-N 1 1 170.256 0.268 10 30 ACEEMO CC#CCC[NH2+]C1(CN)CC(OC)C1 234639634 571842083 /nfs/dbraw/zinc/84/20/83/571842083.db2.gz DOAOMTOWNRJWSD-UHFFFAOYSA-N 1 1 196.294 0.496 10 30 ACEEMO C=CCC[NH2+]C1(CN)CC(OC)C1 234639679 571842170 /nfs/dbraw/zinc/84/21/70/571842170.db2.gz FJUYJQKRERHOGS-UHFFFAOYSA-N 1 1 184.283 0.658 10 30 ACEEMO C#CC[N@H+]1CC[C@H](C)[C@@H](OC)C1 221124459 571843617 /nfs/dbraw/zinc/84/36/17/571843617.db2.gz JVRAHRCWBWTNQG-UWVGGRQHSA-N 1 1 167.252 0.976 10 30 ACEEMO CN(C)CC[NH2+]CC(C)(C)C#N 258755632 571845707 /nfs/dbraw/zinc/84/57/07/571845707.db2.gz XKFUCMJDSCJBFF-UHFFFAOYSA-N 1 1 169.272 0.687 10 30 ACEEMO N#C[C@@H](C[NH3+])c1ccccn1 144291093 571851344 /nfs/dbraw/zinc/85/13/44/571851344.db2.gz BSRXYEWDRKSAPI-SSDOTTSWSA-N 1 1 147.181 0.647 10 30 ACEEMO C[C@@H](C=O)N1CC[N@@H+](C)C(C)(C)CC1 712605417 571854805 /nfs/dbraw/zinc/85/48/05/571854805.db2.gz CNXJADCMWAVHKT-JTQLQIEISA-N 1 1 198.310 0.990 10 30 ACEEMO [NH3+]CCNCCSCCS 38671900 571855203 /nfs/dbraw/zinc/85/52/03/571855203.db2.gz KZJFYOBVXOHKRD-UHFFFAOYSA-N 1 1 180.342 0.198 10 30 ACEEMO Cc1[nH+]c(/C=N/C#N)c(N)n1C 38760065 571855713 /nfs/dbraw/zinc/85/57/13/571855713.db2.gz ICMVLWLLBFUQPY-XCVCLJGOSA-N 1 1 163.184 0.211 10 30 ACEEMO C[C@H](C=O)N1CC[N@@H+](C)C(C)(C)CC1 712605420 571856342 /nfs/dbraw/zinc/85/63/42/571856342.db2.gz CNXJADCMWAVHKT-SNVBAGLBSA-N 1 1 198.310 0.990 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@H+](C)CCC[NH2+]C 301043850 571856856 /nfs/dbraw/zinc/85/68/56/571856856.db2.gz LVWICYHCWVUSRN-MRVPVSSYSA-N 1 1 186.255 0.167 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@H+](C)CCC[NH2+]C 301043851 571857455 /nfs/dbraw/zinc/85/74/55/571857455.db2.gz LVWICYHCWVUSRN-QMMMGPOBSA-N 1 1 186.255 0.167 10 30 ACEEMO C[N@@H+]1C[C@@H]2C[C@]2(C#N)C1 38886300 571859154 /nfs/dbraw/zinc/85/91/54/571859154.db2.gz RSRCMBRDWDMVCC-BQBZGAKWSA-N 1 1 122.171 0.462 10 30 ACEEMO C[N@H+]1C[C@@H]2C[C@]2(C#N)C1 38886300 571859156 /nfs/dbraw/zinc/85/91/56/571859156.db2.gz RSRCMBRDWDMVCC-BQBZGAKWSA-N 1 1 122.171 0.462 10 30 ACEEMO C=CCN(CCOC)CC[C@@H](C)[NH3+] 234662333 571864424 /nfs/dbraw/zinc/86/44/24/571864424.db2.gz SJNZLWCJSIWGPP-SNVBAGLBSA-N 1 1 186.299 0.858 10 30 ACEEMO CC[N@H+]1CCC[C@@](N)(CC#N)C1 144674372 571865136 /nfs/dbraw/zinc/86/51/36/571865136.db2.gz KOAKNZCOZOBDPY-SECBINFHSA-N 1 1 167.256 0.713 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@H+](C)C1CC[NH2+]CC1 301045133 571865591 /nfs/dbraw/zinc/86/55/91/571865591.db2.gz NHMBFQFMOVGXGJ-SECBINFHSA-N 1 1 198.266 0.309 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@H+](C)C1CC[NH2+]CC1 301045134 571865968 /nfs/dbraw/zinc/86/59/68/571865968.db2.gz NHMBFQFMOVGXGJ-VIFPVBQESA-N 1 1 198.266 0.309 10 30 ACEEMO C=C[C@H]([NH2+]C1CC[NH+](C)CC1)C(=O)[O-] 301045293 571866406 /nfs/dbraw/zinc/86/64/06/571866406.db2.gz NJWMDWXNSNTYIS-VIFPVBQESA-N 1 1 198.266 0.309 10 30 ACEEMO C=C[C@@H]([NH2+]C1CC[NH+](C)CC1)C(=O)[O-] 301045292 571866605 /nfs/dbraw/zinc/86/66/05/571866605.db2.gz NJWMDWXNSNTYIS-SECBINFHSA-N 1 1 198.266 0.309 10 30 ACEEMO C=CC[NH2+]CCNC1CC(OC)C1 234663509 571867485 /nfs/dbraw/zinc/86/74/85/571867485.db2.gz LUNDKEPOPJUZAF-UHFFFAOYSA-N 1 1 184.283 0.529 10 30 ACEEMO C=CCN(CCOC)CC[C@H](C)[NH3+] 234665128 571867955 /nfs/dbraw/zinc/86/79/55/571867955.db2.gz SJNZLWCJSIWGPP-JTQLQIEISA-N 1 1 186.299 0.858 10 30 ACEEMO CC(C)(C)O/N=C1\CNC[C@@H]1C[NH3+] 38978295 571868124 /nfs/dbraw/zinc/86/81/24/571868124.db2.gz BGLBCRXPOASPQN-ZMMCGQQISA-N 1 1 185.271 0.336 10 30 ACEEMO CC(C)(C)O/N=C1\CNC[C@H]1C[NH3+] 38978296 571868426 /nfs/dbraw/zinc/86/84/26/571868426.db2.gz BGLBCRXPOASPQN-MEEZGBQKSA-N 1 1 185.271 0.336 10 30 ACEEMO C[N@@H+]1CCC[C@H]1C(=O)CC#N 38995637 571869506 /nfs/dbraw/zinc/86/95/06/571869506.db2.gz KUGMUVOXYSNYCA-ZETCQYMHSA-N 1 1 152.197 0.563 10 30 ACEEMO C[N@H+]1CCC[C@H]1C(=O)CC#N 38995637 571869509 /nfs/dbraw/zinc/86/95/09/571869509.db2.gz KUGMUVOXYSNYCA-ZETCQYMHSA-N 1 1 152.197 0.563 10 30 ACEEMO CC[C@@H]1O[C@]1(C#N)C[NH3+] 196129409 571869975 /nfs/dbraw/zinc/86/99/75/571869975.db2.gz QBEMGEVZMNTFCY-WDSKDSINSA-N 1 1 126.159 0.016 10 30 ACEEMO C=C[C@@H](N[C@@H]1CC[N@@H+](C)C1)C(=O)OC 301046690 571869986 /nfs/dbraw/zinc/86/99/86/571869986.db2.gz OWPJLXVJTUWIRD-RKDXNWHRSA-N 1 1 198.266 0.008 10 30 ACEEMO C#CCCN[C@@]1(C[NH3+])CCS[C@H]1C 235393000 571870115 /nfs/dbraw/zinc/87/01/15/571870115.db2.gz AXXPFRIIBPPPNQ-VHSXEESVSA-N 1 1 198.335 0.822 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCS[C@H]1C 235392967 571870369 /nfs/dbraw/zinc/87/03/69/571870369.db2.gz GTZALRFDRMGUDA-DTWKUNHWSA-N 1 1 186.324 0.985 10 30 ACEEMO C=C[C@@H](N[C@H]1CC[N@@H+](C)C1)C(=O)OC 301046688 571870419 /nfs/dbraw/zinc/87/04/19/571870419.db2.gz OWPJLXVJTUWIRD-DTWKUNHWSA-N 1 1 198.266 0.008 10 30 ACEEMO C[N@@H+]1CCC(=O)C[C@H]1CS 39033592 571870874 /nfs/dbraw/zinc/87/08/74/571870874.db2.gz ZCUROPKBMNCSCZ-LURJTMIESA-N 1 1 159.254 0.580 10 30 ACEEMO C[N@H+]1CCC(=O)C[C@H]1CS 39033592 571870876 /nfs/dbraw/zinc/87/08/76/571870876.db2.gz ZCUROPKBMNCSCZ-LURJTMIESA-N 1 1 159.254 0.580 10 30 ACEEMO CC[C@H]1O[C@]1(C#N)C[NH3+] 196129399 571870938 /nfs/dbraw/zinc/87/09/38/571870938.db2.gz QBEMGEVZMNTFCY-RITPCOANSA-N 1 1 126.159 0.016 10 30 ACEEMO C=C[C@H](N[C@@H]1CC[N@@H+](C)C1)C(=O)OC 301046687 571871355 /nfs/dbraw/zinc/87/13/55/571871355.db2.gz OWPJLXVJTUWIRD-BDAKNGLRSA-N 1 1 198.266 0.008 10 30 ACEEMO C[N@@H+]1C=CC=C[C@H]1C=O 6437863 571871454 /nfs/dbraw/zinc/87/14/54/571871454.db2.gz AXXMRKGQVKEZPU-ZETCQYMHSA-N 1 1 123.155 0.569 10 30 ACEEMO C[N@H+]1C=CC=C[C@H]1C=O 6437863 571871456 /nfs/dbraw/zinc/87/14/56/571871456.db2.gz AXXMRKGQVKEZPU-ZETCQYMHSA-N 1 1 123.155 0.569 10 30 ACEEMO C=C[C@H](N[C@H]1CC[N@@H+](C)C1)C(=O)OC 301046689 571871860 /nfs/dbraw/zinc/87/18/60/571871860.db2.gz OWPJLXVJTUWIRD-IUCAKERBSA-N 1 1 198.266 0.008 10 30 ACEEMO C=CCN(CCOC)CC1(C[NH3+])CC1 234680983 571875465 /nfs/dbraw/zinc/87/54/65/571875465.db2.gz HQYGPFYDYCQDNP-UHFFFAOYSA-N 1 1 198.310 0.860 10 30 ACEEMO CC(C)N[C@@](C)(C#N)[C@H]1C[NH2+]CCO1 711053169 571876076 /nfs/dbraw/zinc/87/60/76/571876076.db2.gz YKIJLUBFXZHVRM-ZJUUUORDSA-N 1 1 197.282 0.255 10 30 ACEEMO Cn1c[nH+]cc1C[C@H]1CO1 19141499 571877280 /nfs/dbraw/zinc/87/72/80/571877280.db2.gz BMXFVOSRUJACQJ-ZETCQYMHSA-N 1 1 138.170 0.361 10 30 ACEEMO COc1ccc(C(=O)C[NH3+])cc1C#N 214590920 571878089 /nfs/dbraw/zinc/87/80/89/571878089.db2.gz PHIVAODDHPHSAZ-UHFFFAOYSA-N 1 1 190.202 0.708 10 30 ACEEMO C=CCN(CCOC)C[C@@H](C)C[NH3+] 234682133 571878169 /nfs/dbraw/zinc/87/81/69/571878169.db2.gz KDALVENRGSRMLM-JTQLQIEISA-N 1 1 186.299 0.716 10 30 ACEEMO C[NH+](C)C1(CC#N)CC1 39073741 571878632 /nfs/dbraw/zinc/87/86/32/571878632.db2.gz YLMRGCUEHUIYNT-UHFFFAOYSA-N 1 1 124.187 0.994 10 30 ACEEMO CC[C@H](CC#N)[N@@H+](C)CCCO 300757247 571881404 /nfs/dbraw/zinc/88/14/04/571881404.db2.gz KLNZVAWXPSJSGO-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO CC[C@@H](CC#N)[N@@H+](C)CCCO 300757250 571882065 /nfs/dbraw/zinc/88/20/65/571882065.db2.gz KLNZVAWXPSJSGO-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO C=CC[NH2+]CCN[C@]1(C)CCCOC1 235405172 571882263 /nfs/dbraw/zinc/88/22/63/571882263.db2.gz OXQMYYIFPQAVRL-LLVKDONJSA-N 1 1 198.310 0.921 10 30 ACEEMO CC[N@@H+](CCN)CCCCC#N 300757732 571884499 /nfs/dbraw/zinc/88/44/99/571884499.db2.gz KRWNFFHKNNDJJG-UHFFFAOYSA-N 1 1 169.272 0.961 10 30 ACEEMO CCN(CC[NH3+])CCCCC#N 300757732 571884504 /nfs/dbraw/zinc/88/45/04/571884504.db2.gz KRWNFFHKNNDJJG-UHFFFAOYSA-N 1 1 169.272 0.961 10 30 ACEEMO C=CCN(CCOC)C[C@H](C)C[NH3+] 234686327 571884505 /nfs/dbraw/zinc/88/45/05/571884505.db2.gz KDALVENRGSRMLM-SNVBAGLBSA-N 1 1 186.299 0.716 10 30 ACEEMO C#C[C@H]([NH3+])CC(F)(F)[C@@H](C)N 17502043 571884836 /nfs/dbraw/zinc/88/48/36/571884836.db2.gz LOYXJBBLVMBAKP-RITPCOANSA-N 1 1 162.183 0.320 10 30 ACEEMO CO[C@H]1CC[N@@H+](CC[C@](C)(N)C#N)C1 300043684 571886603 /nfs/dbraw/zinc/88/66/03/571886603.db2.gz YKQZKKUJXOKEGA-UWVGGRQHSA-N 1 1 197.282 0.338 10 30 ACEEMO C#C[C@@H]([NH3+])CC(F)(F)[C@@H](C)N 17502047 571886684 /nfs/dbraw/zinc/88/66/84/571886684.db2.gz LOYXJBBLVMBAKP-PHDIDXHHSA-N 1 1 162.183 0.320 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CC[C@](C)(N)C#N)C1 300043685 571887559 /nfs/dbraw/zinc/88/75/59/571887559.db2.gz YKQZKKUJXOKEGA-ZJUUUORDSA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@H]1C[N@H+](CCCCC#N)C[C@H]1N 300047413 571888455 /nfs/dbraw/zinc/88/84/55/571888455.db2.gz DIJPTHJATRXFLQ-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1C[N@@H+](CCCCC#N)C[C@H]1N 300047413 571888456 /nfs/dbraw/zinc/88/84/56/571888456.db2.gz DIJPTHJATRXFLQ-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO CC[C@](C)(C=O)C[N@@H+](C)CCCO 300759935 571888968 /nfs/dbraw/zinc/88/89/68/571888968.db2.gz ALLBKEWXIXIKQL-JTQLQIEISA-N 1 1 187.283 0.916 10 30 ACEEMO CC[C@@](C)(C=O)C[N@@H+](C)CCCO 300759936 571889097 /nfs/dbraw/zinc/88/90/97/571889097.db2.gz ALLBKEWXIXIKQL-SNVBAGLBSA-N 1 1 187.283 0.916 10 30 ACEEMO C#C[C@H]([NH3+])CC(F)(F)[C@H](C)N 17502045 571890070 /nfs/dbraw/zinc/89/00/70/571890070.db2.gz LOYXJBBLVMBAKP-WDSKDSINSA-N 1 1 162.183 0.320 10 30 ACEEMO C#C[C@@H]([NH3+])CC(F)(F)[C@H](C)N 17502049 571890198 /nfs/dbraw/zinc/89/01/98/571890198.db2.gz LOYXJBBLVMBAKP-NTSWFWBYSA-N 1 1 162.183 0.320 10 30 ACEEMO C[C@@H]1C[N@H+](CCCCC#N)C[C@H]1N 300047412 571890246 /nfs/dbraw/zinc/89/02/46/571890246.db2.gz DIJPTHJATRXFLQ-NXEZZACHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCCC#N)C[C@H]1N 300047412 571890252 /nfs/dbraw/zinc/89/02/52/571890252.db2.gz DIJPTHJATRXFLQ-NXEZZACHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H](CS)C[N@@H+](C)CCCO 300762409 571891779 /nfs/dbraw/zinc/89/17/79/571891779.db2.gz MZTFLYSYEJKJEM-MRVPVSSYSA-N 1 1 177.313 0.867 10 30 ACEEMO COC[C@@H]1CCC[N@@H+](C[C@H]2CO2)C1 300055876 571891914 /nfs/dbraw/zinc/89/19/14/571891914.db2.gz JMMNNOPLBOLWSM-ZJUUUORDSA-N 1 1 185.267 0.744 10 30 ACEEMO COC[C@H]([NH3+])C(=O)CC#CC(C)(C)C 300762455 571892058 /nfs/dbraw/zinc/89/20/58/571892058.db2.gz NYQDIQSVRPMJML-VIFPVBQESA-N 1 1 197.278 0.969 10 30 ACEEMO COC[C@H]1CCC[N@@H+](C[C@H]2CO2)C1 300055875 571892406 /nfs/dbraw/zinc/89/24/06/571892406.db2.gz JMMNNOPLBOLWSM-UWVGGRQHSA-N 1 1 185.267 0.744 10 30 ACEEMO CNC(=[NH2+])N=NC1CCCCC1 39116339 571892806 /nfs/dbraw/zinc/89/28/06/571892806.db2.gz IWGRODJQMVRIJQ-UHFFFAOYSA-N 1 1 168.244 0.841 10 30 ACEEMO C[N@H+]1CCN/C(=N\O)C1(C)C 39113599 571892963 /nfs/dbraw/zinc/89/29/63/571892963.db2.gz ORMGOBFYNYZRRN-UHFFFAOYSA-N 1 1 157.217 0.088 10 30 ACEEMO C[C@H](CS)C[N@@H+](C)CCCO 300762411 571892986 /nfs/dbraw/zinc/89/29/86/571892986.db2.gz MZTFLYSYEJKJEM-QMMMGPOBSA-N 1 1 177.313 0.867 10 30 ACEEMO COC[C@@H]([NH3+])C(=O)CC#CC(C)(C)C 300762453 571893880 /nfs/dbraw/zinc/89/38/80/571893880.db2.gz NYQDIQSVRPMJML-SECBINFHSA-N 1 1 197.278 0.969 10 30 ACEEMO C[N@H+]1CCC[C@H]1C(=O)/C=C(\N)CC#N 39117328 571894590 /nfs/dbraw/zinc/89/45/90/571894590.db2.gz WUDUHKGFVJPTOW-FUOZMLNRSA-N 1 1 193.250 0.406 10 30 ACEEMO C=CC[NH2+]CC(=O)c1ccc[nH]1 393336914 571896338 /nfs/dbraw/zinc/89/63/38/571896338.db2.gz ILRYGRAVRYFYJA-UHFFFAOYSA-N 1 1 164.208 0.973 10 30 ACEEMO C=CC[C@@H](C)[NH2+]Cc1nnn(C)n1 235422988 571898300 /nfs/dbraw/zinc/89/83/00/571898300.db2.gz DUXAVWNWBSFJBS-SSDOTTSWSA-N 1 1 181.243 0.264 10 30 ACEEMO C=CC[NH2+]Cc1ncc([N+](=O)[O-])n1C 687728271 571900046 /nfs/dbraw/zinc/90/00/46/571900046.db2.gz CTKQYKBTWBEMBQ-UHFFFAOYSA-N 1 1 196.210 0.604 10 30 ACEEMO C=C(CS)C[N@@H+](C)CCCO 300764566 571900363 /nfs/dbraw/zinc/90/03/63/571900363.db2.gz NZOVWZOSFHWFKX-UHFFFAOYSA-N 1 1 175.297 0.787 10 30 ACEEMO C[NH+]=C1C(C)(C)NNC1(C)C 39134024 571901461 /nfs/dbraw/zinc/90/14/61/571901461.db2.gz CYRMZAOBPQDXER-UHFFFAOYSA-N 1 1 155.245 0.722 10 30 ACEEMO CCc1[nH+]c(N)cc(N)c1C#N 39136924 571902824 /nfs/dbraw/zinc/90/28/24/571902824.db2.gz OSCRRFXYLNKOFX-UHFFFAOYSA-N 1 1 162.196 0.680 10 30 ACEEMO C=CCN(CCOC)[C@@H](C)CC[NH3+] 234718168 571903899 /nfs/dbraw/zinc/90/38/99/571903899.db2.gz LQNJOGWXEPDCRF-JTQLQIEISA-N 1 1 186.299 0.858 10 30 ACEEMO COC[C@@H]1CCC[N@@H+](C[C@@H]2CO2)C1 234711385 571904041 /nfs/dbraw/zinc/90/40/41/571904041.db2.gz JMMNNOPLBOLWSM-NXEZZACHSA-N 1 1 185.267 0.744 10 30 ACEEMO C[C@@H](CCC#N)[N@@H+](C)[C@H](C)C(N)=O 711139298 571905453 /nfs/dbraw/zinc/90/54/53/571905453.db2.gz ADTAEMUCNSRJEX-JGVFFNPUSA-N 1 1 183.255 0.484 10 30 ACEEMO C=CC[NH2+]CCN[C@]1(C)CCO[C@H]1C 235441519 571905943 /nfs/dbraw/zinc/90/59/43/571905943.db2.gz PEHMNWNTJZURRZ-WDEREUQCSA-N 1 1 198.310 0.919 10 30 ACEEMO CNC(=O)[C@H](C)C[N@@H+](C)C[C@@H](C)C#N 234375497 571907542 /nfs/dbraw/zinc/90/75/42/571907542.db2.gz MDEUNVOUHHDPKG-DTWKUNHWSA-N 1 1 197.282 0.460 10 30 ACEEMO COC[C@@H]1CCC[N@@H+](CCC=O)C1 234727087 571906762 /nfs/dbraw/zinc/90/67/62/571906762.db2.gz LOFFZJREIOJPSF-SNVBAGLBSA-N 1 1 185.267 0.934 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)CCOCCO 300767680 571906918 /nfs/dbraw/zinc/90/69/18/571906918.db2.gz ADOHTJXZNNXBIC-SECBINFHSA-N 1 1 173.256 0.502 10 30 ACEEMO COC[C@@H]1CCC[N@@H+](CC=O)C1 234726277 571907044 /nfs/dbraw/zinc/90/70/44/571907044.db2.gz PRONETJRVATZQP-SECBINFHSA-N 1 1 171.240 0.544 10 30 ACEEMO CC(Cn1c[nH+]c(C)c1C)=NN 379322561 571907758 /nfs/dbraw/zinc/90/77/58/571907758.db2.gz JYTDIIBGAQEVGZ-UHFFFAOYSA-N 1 1 166.228 0.835 10 30 ACEEMO CC(C(N)=O)[N+](=O)Cc1ccccc1 687728609 571908773 /nfs/dbraw/zinc/90/87/73/571908773.db2.gz OVFAJHWUPZNMSR-VQLBTBKJSA-N 1 1 192.218 0.490 10 30 ACEEMO C#CC[C@@H](C)[NH2+]Cc1nnc(C)o1 235437711 571908353 /nfs/dbraw/zinc/90/83/53/571908353.db2.gz WFSZWHZYGOMWJI-SSDOTTSWSA-N 1 1 179.223 0.879 10 30 ACEEMO CC(C(N)=O)[N+](=O)Cc1ccccc1 687728608 571908462 /nfs/dbraw/zinc/90/84/62/571908462.db2.gz OVFAJHWUPZNMSR-OTIXFSKASA-N 1 1 192.218 0.490 10 30 ACEEMO CC(C(N)=O)[N+](=O)Cc1ccccc1 687728606 571908535 /nfs/dbraw/zinc/90/85/35/571908535.db2.gz OVFAJHWUPZNMSR-HLPMDPMVSA-N 1 1 192.218 0.490 10 30 ACEEMO C=C(C[NH3+])C[N@@H+]1CCC[C@H](COC)C1 234727154 571908673 /nfs/dbraw/zinc/90/86/73/571908673.db2.gz IQLXCVSJUOJNGL-NSHDSACASA-N 1 1 198.310 0.860 10 30 ACEEMO CC[N@H+](C)CS 217653471 571909020 /nfs/dbraw/zinc/90/90/20/571909020.db2.gz BBGILLCSGSAIBU-UHFFFAOYSA-N 1 1 105.206 0.825 10 30 ACEEMO CC[N@@H+](C)CS 217653471 571909023 /nfs/dbraw/zinc/90/90/23/571909023.db2.gz BBGILLCSGSAIBU-UHFFFAOYSA-N 1 1 105.206 0.825 10 30 ACEEMO CC(C(N)=O)[N+](=O)Cc1ccccc1 687728607 571910121 /nfs/dbraw/zinc/91/01/21/571910121.db2.gz OVFAJHWUPZNMSR-LQGZHCLWSA-N 1 1 192.218 0.490 10 30 ACEEMO C=C(C)C[NH2+][C@H](CN)[C@H]1CCCO1 167506633 571909894 /nfs/dbraw/zinc/90/98/94/571909894.db2.gz RLZVTZSWAUNJFL-NXEZZACHSA-N 1 1 184.283 0.658 10 30 ACEEMO C=C(C)C[NH2+][C@@H](CN)CC(=O)NCC 167504062 571910075 /nfs/dbraw/zinc/91/00/75/571910075.db2.gz NITGKTKAYAASJF-SECBINFHSA-N 1 1 199.298 0.006 10 30 ACEEMO C=C(C)C[NH2+][C@H](CN)CC(=O)NCC 167503970 571911201 /nfs/dbraw/zinc/91/12/01/571911201.db2.gz NITGKTKAYAASJF-VIFPVBQESA-N 1 1 199.298 0.006 10 30 ACEEMO C#CCC[NH2+]C1(CN)CCSCC1 125289325 571911215 /nfs/dbraw/zinc/91/12/15/571911215.db2.gz DLPAXQFZGBAMLX-UHFFFAOYSA-N 1 1 198.335 0.824 10 30 ACEEMO C=C(C)C[NH2+][C@@H](CN)[C@H]1CCCO1 167506518 571911277 /nfs/dbraw/zinc/91/12/77/571911277.db2.gz RLZVTZSWAUNJFL-VHSXEESVSA-N 1 1 184.283 0.658 10 30 ACEEMO C#CCC[NH2+][C@@]1(CN)CCCOC1 125263655 571911683 /nfs/dbraw/zinc/91/16/83/571911683.db2.gz FAUGHRFHEYSRED-SNVBAGLBSA-N 1 1 182.267 0.107 10 30 ACEEMO C=C(C)C[NH2+][C@@H](C[NH3+])[C@@H]1CCCOC1 167520090 571913294 /nfs/dbraw/zinc/91/32/94/571913294.db2.gz PYAIROZARMSZPS-MNOVXSKESA-N 1 1 198.310 0.906 10 30 ACEEMO C[C@H](CN)[NH2+]Cc1ccc(C#N)cc1 235455122 571914053 /nfs/dbraw/zinc/91/40/53/571914053.db2.gz FEEUBUAPTMEYGS-SECBINFHSA-N 1 1 189.262 0.995 10 30 ACEEMO CSC(=[NH2+])N(O)C(C)C 687729135 571914150 /nfs/dbraw/zinc/91/41/50/571914150.db2.gz AXXPYTOHDBFNGB-ALCCZGGFSA-N 1 1 148.231 0.583 10 30 ACEEMO C[N@@H+](CCCO)CC(C)(C)C=O 300778534 571922588 /nfs/dbraw/zinc/92/25/88/571922588.db2.gz 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KZZVQCKSBUYDBP-MRVPVSSYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=C[C@@H](C)[N@@H+](CC)CCN 300811019 571945960 /nfs/dbraw/zinc/94/59/60/571945960.db2.gz KZZVQCKSBUYDBP-MRVPVSSYSA-N 1 1 142.246 0.842 10 30 ACEEMO CNN=C1C[C@H](C)[N@@H+](C)C[C@H]1C 379330631 571946141 /nfs/dbraw/zinc/94/61/41/571946141.db2.gz XULKTJCVFJVHJK-SFYZADRCSA-N 1 1 169.272 0.922 10 30 ACEEMO C[N@H+]1C[C@@H]2CCCN(CC#N)[C@@H]2C1 335109276 571946270 /nfs/dbraw/zinc/94/62/70/571946270.db2.gz DIPFEFXERIVUGD-VHSXEESVSA-N 1 1 179.267 0.536 10 30 ACEEMO CNN=C1C[C@H](C)[N@@H+](C)C[C@@H]1C 379330632 571946748 /nfs/dbraw/zinc/94/67/48/571946748.db2.gz XULKTJCVFJVHJK-YUMQZZPRSA-N 1 1 169.272 0.922 10 30 ACEEMO CNN=C1C[C@@H](C)[N@@H+](C)C[C@@H]1C 379330630 571946821 /nfs/dbraw/zinc/94/68/21/571946821.db2.gz XULKTJCVFJVHJK-JGVFFNPUSA-N 1 1 169.272 0.922 10 30 ACEEMO CNN=C1C[C@@H](C)[N@@H+](C)C[C@H]1C 379330629 571947628 /nfs/dbraw/zinc/94/76/28/571947628.db2.gz XULKTJCVFJVHJK-HTQZYQBOSA-N 1 1 169.272 0.922 10 30 ACEEMO 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10 30 ACEEMO COC[C@H]1CCC[N@@H+](C[C@@H]2CO2)C1 234798577 571964510 /nfs/dbraw/zinc/96/45/10/571964510.db2.gz JMMNNOPLBOLWSM-VHSXEESVSA-N 1 1 185.267 0.744 10 30 ACEEMO CO[C@H]1CC[N@@H+](CC(C)(C)C=O)C1 234794040 571964546 /nfs/dbraw/zinc/96/45/46/571964546.db2.gz VULVTUXWIZVTCI-VIFPVBQESA-N 1 1 185.267 0.932 10 30 ACEEMO C#CCC[NH2+]Cc1nnc(C)o1 235802643 571965299 /nfs/dbraw/zinc/96/52/99/571965299.db2.gz ZYHBCCOKQOWDCL-UHFFFAOYSA-N 1 1 165.196 0.491 10 30 ACEEMO CO[C@H]1CC[N@@H+](CC[C@@](C)(N)C#N)C1 234804335 571966076 /nfs/dbraw/zinc/96/60/76/571966076.db2.gz YKQZKKUJXOKEGA-VHSXEESVSA-N 1 1 197.282 0.338 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1CC/C(N)=N/O 234332077 571967176 /nfs/dbraw/zinc/96/71/76/571967176.db2.gz CHOFKHSDDCGBJP-MRVPVSSYSA-N 1 1 185.271 0.997 10 30 ACEEMO C[NH+]1CCN(C2(C#N)CC2)CC1 234328854 571968084 /nfs/dbraw/zinc/96/80/84/571968084.db2.gz CZJYKFXQLQHNEU-UHFFFAOYSA-N 1 1 165.240 0.290 10 30 ACEEMO C=C[C@@H](NN)[C@H]1CSCC[N@@H+]1C 234328113 571968215 /nfs/dbraw/zinc/96/82/15/571968215.db2.gz SSOZQWZBHDIRHX-HTQZYQBOSA-N 1 1 187.312 0.052 10 30 ACEEMO C#CC[C@@H](O)[C@H]1CSCC[N@@H+]1C 234328631 571968244 /nfs/dbraw/zinc/96/82/44/571968244.db2.gz HQRPUPSMVDSZPH-RKDXNWHRSA-N 1 1 185.292 0.418 10 30 ACEEMO C=CC[C@@H](O)[C@H]1CSCC[N@@H+]1C 234328646 571968558 /nfs/dbraw/zinc/96/85/58/571968558.db2.gz XBBSMCIZEWCOJP-RKDXNWHRSA-N 1 1 187.308 0.971 10 30 ACEEMO C#CC[N@H+](C)C(COC)COC 687816596 571968696 /nfs/dbraw/zinc/96/86/96/571968696.db2.gz BGEDTMOUKVPAML-UHFFFAOYSA-N 1 1 171.240 0.213 10 30 ACEEMO C#CCC[C@@H](O)[C@H]1CSCC[N@@H+]1C 234328652 571969339 /nfs/dbraw/zinc/96/93/39/571969339.db2.gz HTQVPKWERQWPHB-NXEZZACHSA-N 1 1 199.319 0.808 10 30 ACEEMO C=C(C[NH3+])CN1CC[C@@H](OC)C1 234821852 571970396 /nfs/dbraw/zinc/97/03/96/571970396.db2.gz VYUVEHUKYMTQHV-SECBINFHSA-N 1 1 170.256 0.222 10 30 ACEEMO C[N@H+]1CCC(N)=C(C#N)CC1 219355328 571971539 /nfs/dbraw/zinc/97/15/39/571971539.db2.gz KKTKAYYJPULHOR-SSDOTTSWSA-N 1 1 151.213 0.872 10 30 ACEEMO C[C@H]1C[N@@H+](C)[C@H](C)C[C@@]1(N)C#N 32218073 571971708 /nfs/dbraw/zinc/97/17/08/571971708.db2.gz DLISIRVBNVZLOA-DJLDLDEBSA-N 1 1 167.256 0.568 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CC[C@@](C)(N)C#N)C1 234830576 571972086 /nfs/dbraw/zinc/97/20/86/571972086.db2.gz YKQZKKUJXOKEGA-NXEZZACHSA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@H]1C[N@@H+](C)[C@H](C)C[C@]1(N)C#N 32218075 571972110 /nfs/dbraw/zinc/97/21/10/571972110.db2.gz DLISIRVBNVZLOA-YIZRAAEISA-N 1 1 167.256 0.568 10 30 ACEEMO COC[C@H]1CC[N@@H+](C[C@@H]2CO2)C1 81053450 571972809 /nfs/dbraw/zinc/97/28/09/571972809.db2.gz LHMYYMKZOOMBIG-DTWKUNHWSA-N 1 1 171.240 0.354 10 30 ACEEMO C[N@H+]1CCC(N)=C(C#N)CC1 219355408 571973315 /nfs/dbraw/zinc/97/33/15/571973315.db2.gz KKTKAYYJPULHOR-ZETCQYMHSA-N 1 1 151.213 0.872 10 30 ACEEMO COC[C@@H]1CC[N@@H+](C[C@@H]2CO2)C1 81086562 571975105 /nfs/dbraw/zinc/97/51/05/571975105.db2.gz LHMYYMKZOOMBIG-RKDXNWHRSA-N 1 1 171.240 0.354 10 30 ACEEMO CC(C)=[NH+]CCO 32303197 571975606 /nfs/dbraw/zinc/97/56/06/571975606.db2.gz PIOHLQLULGTQAC-UHFFFAOYSA-N 1 1 101.149 0.460 10 30 ACEEMO COC[C@@H]1CC[N@@H+](CCC=O)C1 81072189 571976253 /nfs/dbraw/zinc/97/62/53/571976253.db2.gz VJDHDYFMTULOGW-SECBINFHSA-N 1 1 171.240 0.544 10 30 ACEEMO C#CCn1cc([C@@H]2COCC[NH2+]2)cn1 214639642 571976494 /nfs/dbraw/zinc/97/64/94/571976494.db2.gz YICMLIPLVPHZGU-JTQLQIEISA-N 1 1 191.234 0.177 10 30 ACEEMO COC[C@H]1CC[N@@H+](CCC=O)C1 81072192 571976539 /nfs/dbraw/zinc/97/65/39/571976539.db2.gz VJDHDYFMTULOGW-VIFPVBQESA-N 1 1 171.240 0.544 10 30 ACEEMO C#CCn1cc([C@H]2COCC[NH2+]2)cn1 214639693 571976709 /nfs/dbraw/zinc/97/67/09/571976709.db2.gz YICMLIPLVPHZGU-SNVBAGLBSA-N 1 1 191.234 0.177 10 30 ACEEMO COC[C@H]1CC[N@H+](C[C@](C)(N)C#N)C1 81111743 571977495 /nfs/dbraw/zinc/97/74/95/571977495.db2.gz GIEFFTBVGAXBIG-VHSXEESVSA-N 1 1 197.282 0.196 10 30 ACEEMO COC[C@H]1CC[N@@H+](C[C@](C)(N)C#N)C1 81111743 571977499 /nfs/dbraw/zinc/97/74/99/571977499.db2.gz GIEFFTBVGAXBIG-VHSXEESVSA-N 1 1 197.282 0.196 10 30 ACEEMO C#CCNCC[N@H+]1CC[C@H](COC)C1 81119272 571977581 /nfs/dbraw/zinc/97/75/81/571977581.db2.gz YBKUNQZOPQHZAB-NSHDSACASA-N 1 1 196.294 0.178 10 30 ACEEMO C#CCNCC[N@@H+]1CC[C@H](COC)C1 81119272 571977582 /nfs/dbraw/zinc/97/75/82/571977582.db2.gz YBKUNQZOPQHZAB-NSHDSACASA-N 1 1 196.294 0.178 10 30 ACEEMO COC[C@@H]1CC[N@@H+](CC[C@H](N)C#N)C1 81111699 571978465 /nfs/dbraw/zinc/97/84/65/571978465.db2.gz PIMUKRZXUOWOMP-ZJUUUORDSA-N 1 1 197.282 0.196 10 30 ACEEMO COC[C@H]1CC[N@H+](C[C@@](C)(N)C#N)C1 81111739 571978708 /nfs/dbraw/zinc/97/87/08/571978708.db2.gz GIEFFTBVGAXBIG-UWVGGRQHSA-N 1 1 197.282 0.196 10 30 ACEEMO COC[C@H]1CC[N@@H+](C[C@@](C)(N)C#N)C1 81111739 571978713 /nfs/dbraw/zinc/97/87/13/571978713.db2.gz GIEFFTBVGAXBIG-UWVGGRQHSA-N 1 1 197.282 0.196 10 30 ACEEMO COC[C@H]1CC[N@@H+](CC[C@H](N)C#N)C1 81111700 571979131 /nfs/dbraw/zinc/97/91/31/571979131.db2.gz PIMUKRZXUOWOMP-UWVGGRQHSA-N 1 1 197.282 0.196 10 30 ACEEMO C[C@H](CC#N)[NH+](C)C 13347116 571980199 /nfs/dbraw/zinc/98/01/99/571980199.db2.gz KYFVQZPZAYPBHY-ZCFIWIBFSA-N 1 1 112.176 0.850 10 30 ACEEMO c1nncn1[NH+]=C1CCCOC1 388405436 571984044 /nfs/dbraw/zinc/98/40/44/571984044.db2.gz SDOGRFWHNCGLOT-UHFFFAOYSA-N 1 1 166.184 0.293 10 30 ACEEMO CC[C@@H]([NH2+]CC(C)(C)C#N)C(N)=O 405142397 571984210 /nfs/dbraw/zinc/98/42/10/571984210.db2.gz TXYPTCPSNKXDKT-SSDOTTSWSA-N 1 1 183.255 0.390 10 30 ACEEMO C#C[C@@H]([NH2+][C@H](C)/C(N)=N/O)C(C)C 300853538 571988101 /nfs/dbraw/zinc/98/81/01/571988101.db2.gz FONYWFBZQMHGOF-HTQZYQBOSA-N 1 1 183.255 0.369 10 30 ACEEMO C#C[C@H]([NH2+][C@H](C)/C(N)=N/O)C(C)C 300853541 571988238 /nfs/dbraw/zinc/98/82/38/571988238.db2.gz FONYWFBZQMHGOF-SFYZADRCSA-N 1 1 183.255 0.369 10 30 ACEEMO C#C[C@@H]([NH2+][C@@H](C)/C(N)=N/O)C(C)C 300853540 571988251 /nfs/dbraw/zinc/98/82/51/571988251.db2.gz FONYWFBZQMHGOF-JGVFFNPUSA-N 1 1 183.255 0.369 10 30 ACEEMO C#CC[C@H](O)[C@@H]1CSCC[N@@H+]1C 234355220 571989450 /nfs/dbraw/zinc/98/94/50/571989450.db2.gz HQRPUPSMVDSZPH-IUCAKERBSA-N 1 1 185.292 0.418 10 30 ACEEMO C#CC[N@@H+]1CCO[C@@H](C)C1 41636321 571989518 /nfs/dbraw/zinc/98/95/18/571989518.db2.gz CNAGYDPVJYFSBY-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO C#CC[N@H+]1CCO[C@@H](C)C1 41636321 571989521 /nfs/dbraw/zinc/98/95/21/571989521.db2.gz CNAGYDPVJYFSBY-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO CNC(=O)[C@H](C)C[N@@H+](C)C[C@H](C)C#N 300216255 571990100 /nfs/dbraw/zinc/99/01/00/571990100.db2.gz MDEUNVOUHHDPKG-RKDXNWHRSA-N 1 1 197.282 0.460 10 30 ACEEMO CNC(=O)[C@@H](C)C[N@@H+](C)[C@H](C)CC#N 300214560 571990453 /nfs/dbraw/zinc/99/04/53/571990453.db2.gz VKTXJQMVQFNMAO-DTWKUNHWSA-N 1 1 197.282 0.602 10 30 ACEEMO CNC(=O)[C@H](C)C[N@@H+](C)[C@H](C)CC#N 300214561 571991566 /nfs/dbraw/zinc/99/15/66/571991566.db2.gz VKTXJQMVQFNMAO-RKDXNWHRSA-N 1 1 197.282 0.602 10 30 ACEEMO CNC(=O)[C@@H](C)C[N@@H+](C)C[C@H](C)C#N 300216254 571991591 /nfs/dbraw/zinc/99/15/91/571991591.db2.gz MDEUNVOUHHDPKG-BDAKNGLRSA-N 1 1 197.282 0.460 10 30 ACEEMO C[C@H](CC#N)NCC[NH2+][C@H](C)CC#N 218075794 571992424 /nfs/dbraw/zinc/99/24/24/571992424.db2.gz XPALIKSGWOWJJY-NXEZZACHSA-N 1 1 194.282 0.770 10 30 ACEEMO C=CC[NH2+]CC(=O)c1cnnn1CC 300863472 571993852 /nfs/dbraw/zinc/99/38/52/571993852.db2.gz MGWSPJISHMBLLM-UHFFFAOYSA-N 1 1 194.238 0.256 10 30 ACEEMO CC(C)C[C@@H]([NH2+]CCC#N)C(N)=O 238148173 571996303 /nfs/dbraw/zinc/99/63/03/571996303.db2.gz GMOHDFMREMBGPP-MRVPVSSYSA-N 1 1 183.255 0.390 10 30 ACEEMO CN1[C@H]2CC(=NO)C[C@@H]1C[N@@H+](C)C2 39114408 571996592 /nfs/dbraw/zinc/99/65/92/571996592.db2.gz WLNVKPGXWHWUBJ-DTORHVGOSA-N 1 1 183.255 0.225 10 30 in-vitro ACEEMO C[N@H+](CC1CC1)C[C@](N)(C#N)C1CC1 68900392 571997983 /nfs/dbraw/zinc/99/79/83/571997983.db2.gz RIWISGHWOPKEFS-LLVKDONJSA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@@H+](CC1CC1)C[C@](N)(C#N)C1CC1 68900392 571997986 /nfs/dbraw/zinc/99/79/86/571997986.db2.gz RIWISGHWOPKEFS-LLVKDONJSA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@H+](CC1CC1)C[C@@](N)(C#N)C1CC1 68900389 571998657 /nfs/dbraw/zinc/99/86/57/571998657.db2.gz RIWISGHWOPKEFS-NSHDSACASA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@@H+](CC1CC1)C[C@@](N)(C#N)C1CC1 68900389 571998659 /nfs/dbraw/zinc/99/86/59/571998659.db2.gz RIWISGHWOPKEFS-NSHDSACASA-N 1 1 193.294 0.959 10 30 ACEEMO C=C(C[NH2+]C[C@H]1CC[N@H+](C)C1)C(=O)[O-] 234387429 571999949 /nfs/dbraw/zinc/99/99/49/571999949.db2.gz VUXKBKMMULQMHI-SECBINFHSA-N 1 1 198.266 0.169 10 30 ACEEMO S[C@@H]1[C@@H](S)[NH+]2CCN1CC2 39113988 572000511 /nfs/dbraw/zinc/00/05/11/572000511.db2.gz PHTDWDSCSMAJQD-PHDIDXHHSA-N 1 1 176.310 0.129 10 30 ACEEMO N#Cc1ccc(CNCCC[NH3+])cc1 34174046 572000598 /nfs/dbraw/zinc/00/05/98/572000598.db2.gz FVGFIMVERLBUJF-UHFFFAOYSA-N 1 1 189.262 0.997 10 30 ACEEMO COc1cccc(C(N)=[NH+]N)c1OC 42013656 572001087 /nfs/dbraw/zinc/00/10/87/572001087.db2.gz VUOWMWWXCFOEFW-UHFFFAOYSA-N 1 1 195.222 0.283 10 30 ACEEMO CCC[N@H+](C)C[C@](N)(C#N)C1CC1 68899065 572001348 /nfs/dbraw/zinc/00/13/48/572001348.db2.gz YFWFMVCELZQPLW-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CCC[N@@H+](C)C[C@](N)(C#N)C1CC1 68899065 572001349 /nfs/dbraw/zinc/00/13/49/572001349.db2.gz YFWFMVCELZQPLW-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)[N@H+](C)C[C@](N)(C#N)C1CC1 68898622 572001356 /nfs/dbraw/zinc/00/13/56/572001356.db2.gz AFKFDLXSBPKBDX-SNVBAGLBSA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)[N@@H+](C)C[C@](N)(C#N)C1CC1 68898622 572001359 /nfs/dbraw/zinc/00/13/59/572001359.db2.gz AFKFDLXSBPKBDX-SNVBAGLBSA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)[N@H+](C)C[C@@](N)(C#N)C1CC1 68898619 572001818 /nfs/dbraw/zinc/00/18/18/572001818.db2.gz AFKFDLXSBPKBDX-JTQLQIEISA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)[N@@H+](C)C[C@@](N)(C#N)C1CC1 68898619 572001822 /nfs/dbraw/zinc/00/18/22/572001822.db2.gz AFKFDLXSBPKBDX-JTQLQIEISA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)COC(=O)[C@@H]([NH3+])CS 34140481 572003276 /nfs/dbraw/zinc/00/32/76/572003276.db2.gz PAZWHUZRXREQEM-LURJTMIESA-N 1 1 177.269 0.443 10 30 ACEEMO CN[C@](C#N)(C[NH+]1CCCC1)C1CC1 68898202 572003285 /nfs/dbraw/zinc/00/32/85/572003285.db2.gz BJWXXFKAAHHRSN-LLVKDONJSA-N 1 1 193.294 0.974 10 30 ACEEMO C#CCC[C@H](O)[C@@H]1CSCC[N@@H+]1C 234355308 572003878 /nfs/dbraw/zinc/00/38/78/572003878.db2.gz HTQVPKWERQWPHB-UWVGGRQHSA-N 1 1 199.319 0.808 10 30 ACEEMO C[NH+]1CCC(C#N)(C#N)CC1 34449878 572004102 /nfs/dbraw/zinc/00/41/02/572004102.db2.gz WVMUQALROVXUFE-UHFFFAOYSA-N 1 1 149.197 0.746 10 30 ACEEMO C=CC[C@H](O)[C@@H]1CSCC[N@@H+]1C 234355299 572004353 /nfs/dbraw/zinc/00/43/53/572004353.db2.gz XBBSMCIZEWCOJP-IUCAKERBSA-N 1 1 187.308 0.971 10 30 ACEEMO CCCNC(=[NH+]N)c1cccnc1 42035887 572004438 /nfs/dbraw/zinc/00/44/38/572004438.db2.gz WKLRORQKTWUKMR-UHFFFAOYSA-N 1 1 178.239 0.702 10 30 ACEEMO CCCNC(=[NH+]N)c1cnn(C)c1C 42036070 572005400 /nfs/dbraw/zinc/00/54/00/572005400.db2.gz UBKAWCVXAQKTGR-UHFFFAOYSA-N 1 1 195.270 0.348 10 30 ACEEMO C[N@H+]1CCCC[C@H]1CC/C(N)=N/O 234352779 572005839 /nfs/dbraw/zinc/00/58/39/572005839.db2.gz CHOFKHSDDCGBJP-QMMMGPOBSA-N 1 1 185.271 0.997 10 30 ACEEMO C=CCN1CC[C@H](C)[N@H+](C)C[C@H]1CN 219634336 572006147 /nfs/dbraw/zinc/00/61/47/572006147.db2.gz MOOVDXUFCICNRZ-WDEREUQCSA-N 1 1 197.326 0.526 10 30 ACEEMO C=CCN1CC[C@@H](C)N(C)[C@@H](C[NH3+])C1 219633911 572006800 /nfs/dbraw/zinc/00/68/00/572006800.db2.gz QSDNSOAEVBVNHG-MNOVXSKESA-N 1 1 197.326 0.526 10 30 ACEEMO C=CCN1C[C@H](C)C[N@H+](C)C[C@@H]1CN 219633569 572007223 /nfs/dbraw/zinc/00/72/23/572007223.db2.gz SLEGBDVQHLUAQA-MNOVXSKESA-N 1 1 197.326 0.383 10 30 ACEEMO CC[N@@H+](C)CC(=O)N(C)CCC#N 34674445 572007254 /nfs/dbraw/zinc/00/72/54/572007254.db2.gz MPTDJIPBBHNXJK-UHFFFAOYSA-N 1 1 183.255 0.310 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@H]1CCCCNC1=O 687773432 572007818 /nfs/dbraw/zinc/00/78/18/572007818.db2.gz ZFFQTRJNABJBMQ-IUCAKERBSA-N 1 1 195.266 0.404 10 30 ACEEMO C=CCN1CC[C@@H](C)[N@H+](C)C[C@H]1CN 219634268 572008113 /nfs/dbraw/zinc/00/81/13/572008113.db2.gz MOOVDXUFCICNRZ-GHMZBOCLSA-N 1 1 197.326 0.526 10 30 ACEEMO C=CC[C@@H](O)[C@@H]1CSCC[N@@H+]1C 234360721 572008438 /nfs/dbraw/zinc/00/84/38/572008438.db2.gz XBBSMCIZEWCOJP-DTWKUNHWSA-N 1 1 187.308 0.971 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@H]1CCCCNC1=O 687773430 572008739 /nfs/dbraw/zinc/00/87/39/572008739.db2.gz ZFFQTRJNABJBMQ-BDAKNGLRSA-N 1 1 195.266 0.404 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@@H]1CCCCNC1=O 687773433 572008805 /nfs/dbraw/zinc/00/88/05/572008805.db2.gz ZFFQTRJNABJBMQ-RKDXNWHRSA-N 1 1 195.266 0.404 10 30 ACEEMO C#CC[C@@H](O)[C@@H]1CSCC[N@@H+]1C 234360694 572008976 /nfs/dbraw/zinc/00/89/76/572008976.db2.gz HQRPUPSMVDSZPH-DTWKUNHWSA-N 1 1 185.292 0.418 10 30 ACEEMO C=C[C@@H](NN)[C@@H]1CSCC[N@@H+]1C 234360252 572009014 /nfs/dbraw/zinc/00/90/14/572009014.db2.gz SSOZQWZBHDIRHX-SFYZADRCSA-N 1 1 187.312 0.052 10 30 ACEEMO CC[N@@H+](CC1CC1)[C@H](C)/C(N)=N/O 68947239 572011683 /nfs/dbraw/zinc/01/16/83/572011683.db2.gz CNYRPSRTQFHJMV-SSDOTTSWSA-N 1 1 185.271 0.853 10 30 ACEEMO CC[N@@H+](CC1CC1)[C@@H](C)/C(N)=N/O 68947237 572011897 /nfs/dbraw/zinc/01/18/97/572011897.db2.gz CNYRPSRTQFHJMV-ZETCQYMHSA-N 1 1 185.271 0.853 10 30 ACEEMO C#CC[NH2+]C[C@H](C(C)C)N(C)C 68989686 572012057 /nfs/dbraw/zinc/01/20/57/572012057.db2.gz SUUVKRJJGZHQSZ-SNVBAGLBSA-N 1 1 168.284 0.795 10 30 ACEEMO CC[N@H+](CC1CC1)C[C@](C)(N)C#N 68947994 572012485 /nfs/dbraw/zinc/01/24/85/572012485.db2.gz RJZOYZYGJSEOHO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC[N@@H+](CC1CC1)C[C@](C)(N)C#N 68947994 572012487 /nfs/dbraw/zinc/01/24/87/572012487.db2.gz RJZOYZYGJSEOHO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC[N@@H+](CC[C@@H](N)C#N)CC1CC1 68947933 572012667 /nfs/dbraw/zinc/01/26/67/572012667.db2.gz STZPIUGFZZKTIZ-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO C#C[C@H](C)[NH2+][C@H](CN)[C@H]1CCSC1 300231137 572012694 /nfs/dbraw/zinc/01/26/94/572012694.db2.gz GDVYWSJKGWGDJK-LPEHRKFASA-N 1 1 198.335 0.678 10 30 ACEEMO CC[N@@H+](CC1CC1)C[C@@H](N)C#N 68947940 572012845 /nfs/dbraw/zinc/01/28/45/572012845.db2.gz LYJOICYAWYBGNV-VIFPVBQESA-N 1 1 167.256 0.569 10 30 ACEEMO 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CRVZBGCABGCKCR-VHSXEESVSA-N 1 1 198.266 0.813 10 30 ACEEMO CC(C)[N@@H+](CCO)[C@@H](C)CC#N 42479208 572020930 /nfs/dbraw/zinc/02/09/30/572020930.db2.gz VAPVBGFQZVRHOX-VIFPVBQESA-N 1 1 170.256 0.991 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCO[C@H]1CCOC1 82455212 572021041 /nfs/dbraw/zinc/02/10/41/572021041.db2.gz CRVZBGCABGCKCR-UWVGGRQHSA-N 1 1 198.266 0.813 10 30 ACEEMO CCN1CC[N@@H+](C[C@H](C)C=O)C[C@H]1C 250207252 572021538 /nfs/dbraw/zinc/02/15/38/572021538.db2.gz CCXLDLQIMBZVJC-WDEREUQCSA-N 1 1 198.310 0.847 10 30 ACEEMO CC[N@@H+]1CCN(C[C@H](C)C=O)C[C@H]1C 250207252 572021542 /nfs/dbraw/zinc/02/15/42/572021542.db2.gz CCXLDLQIMBZVJC-WDEREUQCSA-N 1 1 198.310 0.847 10 30 ACEEMO CC[N@H+]1CCN(C[C@H](C)C=O)C[C@H]1C 250207252 572021544 /nfs/dbraw/zinc/02/15/44/572021544.db2.gz CCXLDLQIMBZVJC-WDEREUQCSA-N 1 1 198.310 0.847 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCO[C@H]1CCOC1 82455256 572021753 /nfs/dbraw/zinc/02/17/53/572021753.db2.gz CIMIRQGXKYZLGU-IUCAKERBSA-N 1 1 184.239 0.423 10 30 ACEEMO 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572030383 /nfs/dbraw/zinc/03/03/83/572030383.db2.gz DVDIFMFTACQDIT-SECBINFHSA-N 1 1 197.282 0.732 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)[NH2+]C[C@@H](C(=O)[O-])C1 219686027 572030645 /nfs/dbraw/zinc/03/06/45/572030645.db2.gz HJDDZOONYKBCSD-DTWKUNHWSA-N 1 1 198.266 0.167 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C(=O)[O-])C[NH2+]C[C@H]1C 219686689 572030711 /nfs/dbraw/zinc/03/07/11/572030711.db2.gz UBTHFEWSZOXBBF-BDAKNGLRSA-N 1 1 198.266 0.167 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C(=O)[O-])C[NH2+]C[C@H]1C 219686689 572030714 /nfs/dbraw/zinc/03/07/14/572030714.db2.gz UBTHFEWSZOXBBF-BDAKNGLRSA-N 1 1 198.266 0.167 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C(=O)[O-])C[NH2+]C[C@@H]1C 219686761 572031109 /nfs/dbraw/zinc/03/11/09/572031109.db2.gz UBTHFEWSZOXBBF-IUCAKERBSA-N 1 1 198.266 0.167 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C(=O)[O-])C[NH2+]C[C@@H]1C 219686761 572031112 /nfs/dbraw/zinc/03/11/12/572031112.db2.gz UBTHFEWSZOXBBF-IUCAKERBSA-N 1 1 198.266 0.167 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C)[NH2+]C[C@@H](C(=O)[O-])C1 219685961 572031673 /nfs/dbraw/zinc/03/16/73/572031673.db2.gz HJDDZOONYKBCSD-RKDXNWHRSA-N 1 1 198.266 0.167 10 30 ACEEMO C#CCC[NH2+]C[C@@H]1CCCN(C)C1 82497021 572032081 /nfs/dbraw/zinc/03/20/81/572032081.db2.gz YCMPEFFCFIEDFL-NSHDSACASA-N 1 1 180.295 0.941 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CO[C@H](C)C1 401655126 572032404 /nfs/dbraw/zinc/03/24/04/572032404.db2.gz IYHLJLHSRFEDLP-RKDXNWHRSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CCC[NH2+][C@H](C)CCN(C)C 82497003 572032478 /nfs/dbraw/zinc/03/24/78/572032478.db2.gz USCPIZNGCGILPA-SNVBAGLBSA-N 1 1 168.284 0.940 10 30 ACEEMO C#CCC[NH2+]Cc1nc(C)no1 82496940 572032822 /nfs/dbraw/zinc/03/28/22/572032822.db2.gz SVPHMVYCAWXLNK-UHFFFAOYSA-N 1 1 165.196 0.491 10 30 ACEEMO C[C@H](CC#N)N[C@@H]1CC[N@@H+](C)C1 42546948 572033321 /nfs/dbraw/zinc/03/33/21/572033321.db2.gz KLLKSUWRZPGOLJ-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C#CCC[NH2+]C[C@H]1CCCN(C)C1 82497020 572033427 /nfs/dbraw/zinc/03/34/27/572033427.db2.gz YCMPEFFCFIEDFL-LLVKDONJSA-N 1 1 180.295 0.941 10 30 ACEEMO C[C@H](CC#N)[NH2+][C@@H]1CCN(C)C1 42546948 572033323 /nfs/dbraw/zinc/03/33/23/572033323.db2.gz KLLKSUWRZPGOLJ-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1C[N@H+](CCCCC#N)C[C@@H]1N 235586107 572033572 /nfs/dbraw/zinc/03/35/72/572033572.db2.gz DIJPTHJATRXFLQ-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1C[N@@H+](CCCCC#N)C[C@@H]1N 235586107 572033573 /nfs/dbraw/zinc/03/35/73/572033573.db2.gz DIJPTHJATRXFLQ-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H](CC#N)[NH2+][C@H]1CCN(C)C1 42546954 572033657 /nfs/dbraw/zinc/03/36/57/572033657.db2.gz KLLKSUWRZPGOLJ-BDAKNGLRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H](CC#N)N[C@H]1CC[N@@H+](C)C1 42546954 572033653 /nfs/dbraw/zinc/03/36/53/572033653.db2.gz KLLKSUWRZPGOLJ-BDAKNGLRSA-N 1 1 167.256 0.582 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CO[C@@H](C)C1 401655124 572033763 /nfs/dbraw/zinc/03/37/63/572033763.db2.gz IYHLJLHSRFEDLP-DTWKUNHWSA-N 1 1 153.225 0.729 10 30 ACEEMO CC[N@@H+](C/C(N)=N/O)C1CCCC1 35766253 572033973 /nfs/dbraw/zinc/03/39/73/572033973.db2.gz JTCRPFSIUYKGNN-UHFFFAOYSA-N 1 1 185.271 0.997 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CO[C@H](C)C1 401655123 572034363 /nfs/dbraw/zinc/03/43/63/572034363.db2.gz IYHLJLHSRFEDLP-BDAKNGLRSA-N 1 1 153.225 0.729 10 30 ACEEMO C[C@@H]1[NH2+]CCN(CCCCC#N)C1=O 82476323 572034428 /nfs/dbraw/zinc/03/44/28/572034428.db2.gz BWVDWFPZMINGGD-VIFPVBQESA-N 1 1 195.266 0.501 10 30 ACEEMO CN(C)c1noc([C@@H]([NH3+])CS)n1 687700989 572034458 /nfs/dbraw/zinc/03/44/58/572034458.db2.gz AHIKSWBSWYAGRT-BYPYZUCNSA-N 1 1 188.256 0.065 10 30 ACEEMO C[C@H]1[NH2+]CCN(CCCCC#N)C1=O 82476322 572035161 /nfs/dbraw/zinc/03/51/61/572035161.db2.gz BWVDWFPZMINGGD-SECBINFHSA-N 1 1 195.266 0.501 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CO[C@@H](C)C1 401655125 572035362 /nfs/dbraw/zinc/03/53/62/572035362.db2.gz IYHLJLHSRFEDLP-IUCAKERBSA-N 1 1 153.225 0.729 10 30 ACEEMO CN(C)c1noc([C@H]([NH3+])CS)n1 687700996 572035378 /nfs/dbraw/zinc/03/53/78/572035378.db2.gz AHIKSWBSWYAGRT-SCSAIBSYSA-N 1 1 188.256 0.065 10 30 ACEEMO COC(=O)C[C@H](C)[N@H+](C)CCC#N 35752042 572036903 /nfs/dbraw/zinc/03/69/03/572036903.db2.gz OIZMYVPQGONMCF-QMMMGPOBSA-N 1 1 184.239 0.783 10 30 ACEEMO COC(=O)C[C@H](C)[N@@H+](C)CCC#N 35752042 572036904 /nfs/dbraw/zinc/03/69/04/572036904.db2.gz OIZMYVPQGONMCF-QMMMGPOBSA-N 1 1 184.239 0.783 10 30 ACEEMO CC[C@@H]1[NH2+]CCN(CCCC#N)C1=O 82476998 572038232 /nfs/dbraw/zinc/03/82/32/572038232.db2.gz JYSFJVXRLGZQQJ-VIFPVBQESA-N 1 1 195.266 0.501 10 30 ACEEMO COC(=O)C[C@@H](C)[N@H+](C)CCC#N 35752045 572038638 /nfs/dbraw/zinc/03/86/38/572038638.db2.gz OIZMYVPQGONMCF-MRVPVSSYSA-N 1 1 184.239 0.783 10 30 ACEEMO COC(=O)C[C@@H](C)[N@@H+](C)CCC#N 35752045 572038640 /nfs/dbraw/zinc/03/86/40/572038640.db2.gz OIZMYVPQGONMCF-MRVPVSSYSA-N 1 1 184.239 0.783 10 30 ACEEMO CC[C@@H]1C[N@@H+](CCC=O)CCN1C 82484199 572038668 /nfs/dbraw/zinc/03/86/68/572038668.db2.gz QYYIIXDQOBIJSR-SNVBAGLBSA-N 1 1 184.283 0.601 10 30 ACEEMO CC[C@@H]1CN(CCC=O)CC[N@@H+]1C 82484199 572038669 /nfs/dbraw/zinc/03/86/69/572038669.db2.gz QYYIIXDQOBIJSR-SNVBAGLBSA-N 1 1 184.283 0.601 10 30 ACEEMO CC[C@@H]1CN(CCC=O)CC[N@H+]1C 82484199 572038672 /nfs/dbraw/zinc/03/86/72/572038672.db2.gz QYYIIXDQOBIJSR-SNVBAGLBSA-N 1 1 184.283 0.601 10 30 ACEEMO C=CC[NH2+]Cc1cc(OC)n(C)n1 300906513 572038749 /nfs/dbraw/zinc/03/87/49/572038749.db2.gz DQVHAFYXNBTDPF-UHFFFAOYSA-N 1 1 181.239 0.704 10 30 ACEEMO CC[N@H+]1CCN(CCC=O)C[C@@H]1C 82484178 572038981 /nfs/dbraw/zinc/03/89/81/572038981.db2.gz CJBZRQJTKYHTHZ-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CCN1CC[N@H+](CCC=O)C[C@@H]1C 82484178 572038984 /nfs/dbraw/zinc/03/89/84/572038984.db2.gz CJBZRQJTKYHTHZ-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CCN1CC[N@@H+](CCC=O)C[C@@H]1C 82484178 572038987 /nfs/dbraw/zinc/03/89/87/572038987.db2.gz CJBZRQJTKYHTHZ-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO C=CCN1CC[C@@H](C)[N@H+](C)[C@@H](CO)C1 219718319 572039319 /nfs/dbraw/zinc/03/93/19/572039319.db2.gz QLYSGMIQMVHNSE-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](C)N(C)[C@@H](CO)C1 219718319 572039322 /nfs/dbraw/zinc/03/93/22/572039322.db2.gz QLYSGMIQMVHNSE-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H](C)N(C)[C@@H](CO)C1 219718319 572039325 /nfs/dbraw/zinc/03/93/25/572039325.db2.gz QLYSGMIQMVHNSE-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CCN1[C@@H](C)C[N@@H+](C)C[C@@H]1CCO 219703786 572041010 /nfs/dbraw/zinc/04/10/10/572041010.db2.gz XSRLMUAOLCHCFW-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1[C@@H](C)CN(C)C[C@@H]1CCO 219703786 572041014 /nfs/dbraw/zinc/04/10/14/572041014.db2.gz XSRLMUAOLCHCFW-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO [NH3+][C@H](CS)c1nc(CC2CC2)no1 687701643 572041366 /nfs/dbraw/zinc/04/13/66/572041366.db2.gz WACXTGNJJQZNFA-ZCFIWIBFSA-N 1 1 199.279 0.952 10 30 ACEEMO C=CC[N@H+]1C[C@H](CO)NCCC1(C)C 219711936 572041376 /nfs/dbraw/zinc/04/13/76/572041376.db2.gz GPYRDPPUDNXNKL-SNVBAGLBSA-N 1 1 198.310 0.607 10 30 ACEEMO C=CC[N@@H+]1C[C@H](CO)NCCC1(C)C 219711936 572041379 /nfs/dbraw/zinc/04/13/79/572041379.db2.gz GPYRDPPUDNXNKL-SNVBAGLBSA-N 1 1 198.310 0.607 10 30 ACEEMO C=CCN1CC[C@H](C)[N@H+](C)C[C@H]1CO 219719094 572042000 /nfs/dbraw/zinc/04/20/00/572042000.db2.gz HTDHWJUYTVAYHH-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1CC[C@H](C)N(C)C[C@H]1CO 219719094 572042004 /nfs/dbraw/zinc/04/20/04/572042004.db2.gz HTDHWJUYTVAYHH-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](C)N(C)C[C@H]1CO 219719094 572042006 /nfs/dbraw/zinc/04/20/06/572042006.db2.gz HTDHWJUYTVAYHH-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1[C@@H](CCO)C[NH2+]CC[C@H]1C 219709883 572042042 /nfs/dbraw/zinc/04/20/42/572042042.db2.gz IXGVOGWPAHHANK-MNOVXSKESA-N 1 1 198.310 0.607 10 30 ACEEMO CC[N@@H+]1CCO[C@@H](CN(C)CC#N)C1 82491921 572042056 /nfs/dbraw/zinc/04/20/56/572042056.db2.gz XJYXZMMBKYLOKO-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO CC[N@H+]1CCO[C@@H](CN(C)CC#N)C1 82491921 572042061 /nfs/dbraw/zinc/04/20/61/572042061.db2.gz XJYXZMMBKYLOKO-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cc(OC)n(C)n1 300913514 572042374 /nfs/dbraw/zinc/04/23/74/572042374.db2.gz FSWDQGHIRJTHCT-MRVPVSSYSA-N 1 1 193.250 0.540 10 30 ACEEMO CC[N@@H+]1CCO[C@H](CN(C)CC#N)C1 82491920 572043529 /nfs/dbraw/zinc/04/35/29/572043529.db2.gz XJYXZMMBKYLOKO-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO CC[N@H+]1CCO[C@H](CN(C)CC#N)C1 82491920 572043532 /nfs/dbraw/zinc/04/35/32/572043532.db2.gz XJYXZMMBKYLOKO-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO C#CCCC[N@@H+]1C[C@@H](N)[C@H](C)C1 300048204 572044121 /nfs/dbraw/zinc/04/41/21/572044121.db2.gz IFCHXWFEEDEZPG-NXEZZACHSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCCC[N@H+]1C[C@@H](N)[C@H](C)C1 300048204 572044124 /nfs/dbraw/zinc/04/41/24/572044124.db2.gz IFCHXWFEEDEZPG-NXEZZACHSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCCCN1C[C@@H]([NH3+])[C@H](C)C1 300048204 572044127 /nfs/dbraw/zinc/04/41/27/572044127.db2.gz IFCHXWFEEDEZPG-NXEZZACHSA-N 1 1 166.268 0.679 10 30 ACEEMO COC(C[NH2+]C[C@@H](C)C#N)OC 82534756 572044555 /nfs/dbraw/zinc/04/45/55/572044555.db2.gz JIOJSYYCMGEKIU-ZETCQYMHSA-N 1 1 172.228 0.355 10 30 ACEEMO COC(C[NH2+][C@H]1CCC[C@H]1C#N)OC 82534804 572045270 /nfs/dbraw/zinc/04/52/70/572045270.db2.gz PGWPZRUMLGFPTN-IUCAKERBSA-N 1 1 198.266 0.887 10 30 ACEEMO COC(C[NH2+][C@@H]1CCC[C@@H]1C#N)OC 82534796 572045631 /nfs/dbraw/zinc/04/56/31/572045631.db2.gz PGWPZRUMLGFPTN-RKDXNWHRSA-N 1 1 198.266 0.887 10 30 ACEEMO COC(C[NH2+][C@H]1CCC[C@@H]1C#N)OC 82534798 572045772 /nfs/dbraw/zinc/04/57/72/572045772.db2.gz PGWPZRUMLGFPTN-BDAKNGLRSA-N 1 1 198.266 0.887 10 30 ACEEMO C[N@@H+](CCC=O)C[C@H]1CCCOC1 82545011 572046572 /nfs/dbraw/zinc/04/65/72/572046572.db2.gz GXSHKXUUGBQAAY-SNVBAGLBSA-N 1 1 185.267 0.934 10 30 ACEEMO C[N@@H+](CCC=O)C[C@@H]1CCCOC1 82545010 572047273 /nfs/dbraw/zinc/04/72/73/572047273.db2.gz GXSHKXUUGBQAAY-JTQLQIEISA-N 1 1 185.267 0.934 10 30 ACEEMO CN(C)CC[N@H+](C)CCCC#N 82545936 572047864 /nfs/dbraw/zinc/04/78/64/572047864.db2.gz KSQAGTLKOFCUTD-UHFFFAOYSA-N 1 1 169.272 0.784 10 30 ACEEMO C[N@@H+](CC1CCOCC1)C[C@H](N)C#N 82545267 572047960 /nfs/dbraw/zinc/04/79/60/572047960.db2.gz SMIUZWVNQJNLSS-SNVBAGLBSA-N 1 1 197.282 0.196 10 30 ACEEMO C[N@H+](CC1CCOCC1)C[C@H](N)C#N 82545267 572047963 /nfs/dbraw/zinc/04/79/63/572047963.db2.gz SMIUZWVNQJNLSS-SNVBAGLBSA-N 1 1 197.282 0.196 10 30 ACEEMO C#CCCN(C)CCC[NH+](C)C 82543093 572054761 /nfs/dbraw/zinc/05/47/61/572054761.db2.gz VQKSZQVNDNDJSM-UHFFFAOYSA-N 1 1 168.284 0.893 10 30 ACEEMO C#CCC[N@@H+](C)CCCN(C)C 82543093 572054762 /nfs/dbraw/zinc/05/47/62/572054762.db2.gz VQKSZQVNDNDJSM-UHFFFAOYSA-N 1 1 168.284 0.893 10 30 ACEEMO C[N@@H+](CC1CCOCC1)C[C@@H](N)C#N 82545268 572048840 /nfs/dbraw/zinc/04/88/40/572048840.db2.gz SMIUZWVNQJNLSS-JTQLQIEISA-N 1 1 197.282 0.196 10 30 ACEEMO C[N@H+](CC1CCOCC1)C[C@@H](N)C#N 82545268 572048842 /nfs/dbraw/zinc/04/88/42/572048842.db2.gz SMIUZWVNQJNLSS-JTQLQIEISA-N 1 1 197.282 0.196 10 30 ACEEMO C[N@H+](CC1CCOCC1)C[C@H]1CO1 82544645 572048913 /nfs/dbraw/zinc/04/89/13/572048913.db2.gz NPZAHNBTECLPJA-JTQLQIEISA-N 1 1 185.267 0.744 10 30 ACEEMO C[N@@H+](CCC=O)CC1CCOCC1 82545064 572048960 /nfs/dbraw/zinc/04/89/60/572048960.db2.gz BOHBCRLNIBRSCJ-UHFFFAOYSA-N 1 1 185.267 0.934 10 30 ACEEMO C=CC[C@H](C)[NH2+]Cc1nnn(C)n1 235072311 572051418 /nfs/dbraw/zinc/05/14/18/572051418.db2.gz DUXAVWNWBSFJBS-ZETCQYMHSA-N 1 1 181.243 0.264 10 30 ACEEMO CCOCC[N@H+](CC)CC=O 82537403 572051891 /nfs/dbraw/zinc/05/18/91/572051891.db2.gz OTUZDSZVVQIHGO-UHFFFAOYSA-N 1 1 159.229 0.544 10 30 ACEEMO CCOCC[N@@H+](CC)CC=O 82537403 572051893 /nfs/dbraw/zinc/05/18/93/572051893.db2.gz OTUZDSZVVQIHGO-UHFFFAOYSA-N 1 1 159.229 0.544 10 30 ACEEMO C#CC[C@H](C)[NH2+]Cc1nnc(C)o1 235080016 572052151 /nfs/dbraw/zinc/05/21/51/572052151.db2.gz WFSZWHZYGOMWJI-ZETCQYMHSA-N 1 1 179.223 0.879 10 30 ACEEMO CCOCC[N@@H+](CC)C[C@H]1CO1 82537137 572052217 /nfs/dbraw/zinc/05/22/17/572052217.db2.gz KXNGFWNQSKDVJS-VIFPVBQESA-N 1 1 173.256 0.744 10 30 ACEEMO 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0.997 10 30 ACEEMO O=CCC[N@H+]1[C@H]2CC[C@@H]1CC(O)C2 82597935 572064806 /nfs/dbraw/zinc/06/48/06/572064806.db2.gz DQIXRCZGJQSNIG-ULKQDVFKSA-N 1 1 183.251 0.563 10 30 ACEEMO CC#CC[N@H+]1[C@H]2CC[C@@H]1CC(O)C2 82598285 572064998 /nfs/dbraw/zinc/06/49/98/572064998.db2.gz YUIJVSDESKXPHE-ZACCUICWSA-N 1 1 179.263 0.997 10 30 ACEEMO C[N@H+](Cc1cccnc1)C[C@H]1CO1 36771206 572065677 /nfs/dbraw/zinc/06/56/77/572065677.db2.gz HBDJGFSVXNBWIQ-JTQLQIEISA-N 1 1 178.235 0.912 10 30 ACEEMO C[N@H+](Cc1ccncc1)C[C@@H]1CO1 36776014 572065525 /nfs/dbraw/zinc/06/55/25/572065525.db2.gz NRAUROPHOQYXAM-SNVBAGLBSA-N 1 1 178.235 0.912 10 30 ACEEMO C[C@@H](C1CC1)[N@@H+](C)CC/C(N)=N/O 36785504 572065652 /nfs/dbraw/zinc/06/56/52/572065652.db2.gz AUOGDXIZQVNBGP-ZETCQYMHSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1C[C@H]1C[N@H+](C)C[C@@H](C)/C(N)=N/O 82648702 572065820 /nfs/dbraw/zinc/06/58/20/572065820.db2.gz UVDWYQQWZHMVGU-YIZRAAEISA-N 1 1 199.298 0.957 10 30 ACEEMO C[C@H](C[N@@H+](C)C[C@@H]1C[C@H]1C)/C(N)=N/O 82648701 572065955 /nfs/dbraw/zinc/06/59/55/572065955.db2.gz UVDWYQQWZHMVGU-HLTSFMKQSA-N 1 1 199.298 0.957 10 30 ACEEMO C[C@H]1C[C@@H]1C[N@@H+](C)CC/C(N)=N/O 82648704 572066320 /nfs/dbraw/zinc/06/63/20/572066320.db2.gz JOBPQYMACWADLO-JGVFFNPUSA-N 1 1 185.271 0.711 10 30 ACEEMO C[C@H](C[N@@H+](C)C[C@H]1C[C@H]1C)/C(N)=N/O 82648699 572066386 /nfs/dbraw/zinc/06/63/86/572066386.db2.gz UVDWYQQWZHMVGU-IWSPIJDZSA-N 1 1 199.298 0.957 10 30 ACEEMO CC(C)[C@@H](C)[N@@H+](C)C/C(N)=N/O 36787425 572066754 /nfs/dbraw/zinc/06/67/54/572066754.db2.gz ZCGRLCPNTCXYDQ-SSDOTTSWSA-N 1 1 173.260 0.709 10 30 ACEEMO C[C@H]1C[C@H]1C[N@@H+](C)CC/C(N)=N/O 82648706 572066900 /nfs/dbraw/zinc/06/69/00/572066900.db2.gz JOBPQYMACWADLO-YUMQZZPRSA-N 1 1 185.271 0.711 10 30 ACEEMO C[C@@H]1C[C@H]1C[N@@H+](C)CC/C(N)=N/O 82648705 572067068 /nfs/dbraw/zinc/06/70/68/572067068.db2.gz JOBPQYMACWADLO-SFYZADRCSA-N 1 1 185.271 0.711 10 30 ACEEMO C[N@@H+](Cc1ccccn1)C[C@H]1CO1 36777466 572067092 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NICSEYAGVGYIEH-GHMZBOCLSA-N 1 1 180.295 0.797 10 30 ACEEMO C#CC[NH2+]CCN(C)C[C@H]1C[C@H]1C 82650584 572070600 /nfs/dbraw/zinc/07/06/00/572070600.db2.gz NICSEYAGVGYIEH-GHMZBOCLSA-N 1 1 180.295 0.797 10 30 ACEEMO C[C@@H]1C[C@@H]1C[N@H+](C)C[C@](C)(N)C#N 82649705 572070655 /nfs/dbraw/zinc/07/06/55/572070655.db2.gz JEGXCMZDUXOZLH-OPRDCNLKSA-N 1 1 181.283 0.815 10 30 ACEEMO C[C@@H]1C[C@@H]1C[N@@H+](C)C[C@](C)(N)C#N 82649705 572070658 /nfs/dbraw/zinc/07/06/58/572070658.db2.gz JEGXCMZDUXOZLH-OPRDCNLKSA-N 1 1 181.283 0.815 10 30 ACEEMO C[C@@H]1C[C@H]1C[N@H+](C)C[C@](C)(N)C#N 82649707 572071071 /nfs/dbraw/zinc/07/10/71/572071071.db2.gz JEGXCMZDUXOZLH-KXUCPTDWSA-N 1 1 181.283 0.815 10 30 ACEEMO C[C@@H]1C[C@H]1C[N@@H+](C)C[C@](C)(N)C#N 82649707 572071077 /nfs/dbraw/zinc/07/10/77/572071077.db2.gz JEGXCMZDUXOZLH-KXUCPTDWSA-N 1 1 181.283 0.815 10 30 ACEEMO C#CCNCC[N@H+](C)C[C@@H]1C[C@H]1C 82650586 572071190 /nfs/dbraw/zinc/07/11/90/572071190.db2.gz NICSEYAGVGYIEH-MNOVXSKESA-N 1 1 180.295 0.797 10 30 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/nfs/dbraw/zinc/11/50/42/572115042.db2.gz FAPDNBBMABWPJX-RKDXNWHRSA-N 1 1 199.250 0.171 10 30 ACEEMO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@@H]1CO 300944698 572115045 /nfs/dbraw/zinc/11/50/45/572115045.db2.gz FAPDNBBMABWPJX-RKDXNWHRSA-N 1 1 199.250 0.171 10 30 ACEEMO COCC[N@@H+](C)[C@@H](C)C[C@](C)(N)C#N 82794766 572115112 /nfs/dbraw/zinc/11/51/12/572115112.db2.gz BUXZTKNRJXTNIZ-UWVGGRQHSA-N 1 1 199.298 0.584 10 30 ACEEMO COCCO[C@@H](C)C[C@](C)([NH3+])C#N 82795904 572115283 /nfs/dbraw/zinc/11/52/83/572115283.db2.gz HLRMVIKADKNCEA-IUCAKERBSA-N 1 1 186.255 0.669 10 30 ACEEMO COCCO[C@@H](C)C[C@@](C)([NH3+])C#N 82795908 572115330 /nfs/dbraw/zinc/11/53/30/572115330.db2.gz HLRMVIKADKNCEA-DTWKUNHWSA-N 1 1 186.255 0.669 10 30 ACEEMO C=CCCNN1CC[NH+](C)CC1 215040761 572117512 /nfs/dbraw/zinc/11/75/12/572117512.db2.gz LTCFZPAKLOLJPI-UHFFFAOYSA-N 1 1 169.272 0.315 10 30 ACEEMO C#CCSC[C@H]([NH3+])C(=O)OCC 69584475 572120758 /nfs/dbraw/zinc/12/07/58/572120758.db2.gz HJNVDWNWKFXZMQ-ZETCQYMHSA-N 1 1 187.264 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JDRKJQPBLFAPKF-MRVPVSSYSA-N 1 1 157.213 0.296 10 30 ACEEMO C[N@@H+](CC=O)C[C@H]1CCCO1 43803435 572217210 /nfs/dbraw/zinc/21/72/10/572217210.db2.gz JDRKJQPBLFAPKF-MRVPVSSYSA-N 1 1 157.213 0.296 10 30 ACEEMO CNC(=O)[C@@H](C)[NH+]1CCC(=NO)CC1 20421885 572217238 /nfs/dbraw/zinc/21/72/38/572217238.db2.gz NOIHXJQKHHTFPX-SSDOTTSWSA-N 1 1 199.254 0.047 10 30 ACEEMO C#CCCN[C@@]1(C[NH3+])CCS[C@@H]1C 235669250 572217428 /nfs/dbraw/zinc/21/74/28/572217428.db2.gz AXXPFRIIBPPPNQ-NXEZZACHSA-N 1 1 198.335 0.822 10 30 ACEEMO Cc1[nH+]ccn1C[C@H](C)/C(N)=N/O 36678587 572217463 /nfs/dbraw/zinc/21/74/63/572217463.db2.gz WHQQLULMXZAFSL-LURJTMIESA-N 1 1 182.227 0.574 10 30 ACEEMO C=C(C)CCN[C@H](C[NH3+])CC(=O)NC 687796434 572218185 /nfs/dbraw/zinc/21/81/85/572218185.db2.gz OVKRYGLRUJEGJZ-VIFPVBQESA-N 1 1 199.298 0.006 10 30 ACEEMO C[N@H+](CC=O)C[C@@H]1CCCO1 43803432 572217957 /nfs/dbraw/zinc/21/79/57/572217957.db2.gz JDRKJQPBLFAPKF-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO C[N@@H+](CC=O)C[C@@H]1CCCO1 43803432 572217960 /nfs/dbraw/zinc/21/79/60/572217960.db2.gz JDRKJQPBLFAPKF-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCS[C@@H]1C 235669228 572218005 /nfs/dbraw/zinc/21/80/05/572218005.db2.gz GTZALRFDRMGUDA-RKDXNWHRSA-N 1 1 186.324 0.985 10 30 ACEEMO CNC(=O)[C@H](C)[NH+]1CCC(=NO)CC1 20421886 572218254 /nfs/dbraw/zinc/21/82/54/572218254.db2.gz NOIHXJQKHHTFPX-ZETCQYMHSA-N 1 1 199.254 0.047 10 30 ACEEMO C=C(C)CCN[C@@H](C[NH3+])COC 687796428 572218288 /nfs/dbraw/zinc/21/82/88/572218288.db2.gz OKMBFEBXVOHDNT-VIFPVBQESA-N 1 1 172.272 0.516 10 30 ACEEMO C=C(C)CCN[C@@]1(C[NH3+])CCOC1 687796430 572218886 /nfs/dbraw/zinc/21/88/86/572218886.db2.gz OOXPHZBTYLVSQN-SNVBAGLBSA-N 1 1 184.283 0.660 10 30 ACEEMO C[N@@H+](CC=O)CC1CC1 43803385 572219071 /nfs/dbraw/zinc/21/90/71/572219071.db2.gz USOHYHKCDZNKIK-UHFFFAOYSA-N 1 1 127.187 0.527 10 30 ACEEMO C=C(C)CCN[C@@H](C[NH3+])CC(=O)NC 687796433 572219199 /nfs/dbraw/zinc/21/91/99/572219199.db2.gz OVKRYGLRUJEGJZ-SECBINFHSA-N 1 1 199.298 0.006 10 30 ACEEMO Cc1[nH+]ccn1C[C@@H](C)/C(N)=N/O 36678586 572219817 /nfs/dbraw/zinc/21/98/17/572219817.db2.gz WHQQLULMXZAFSL-ZCFIWIBFSA-N 1 1 182.227 0.574 10 30 ACEEMO C=C(C)CCN[C@H](C[NH3+])COC 687796427 572219980 /nfs/dbraw/zinc/21/99/80/572219980.db2.gz OKMBFEBXVOHDNT-SECBINFHSA-N 1 1 172.272 0.516 10 30 ACEEMO C=C(C)CCN[C@]1(C[NH3+])CCOC1 687796429 572220039 /nfs/dbraw/zinc/22/00/39/572220039.db2.gz OOXPHZBTYLVSQN-JTQLQIEISA-N 1 1 184.283 0.660 10 30 ACEEMO C[C@H](CC#N)NC[C@@H]1CC[N@@H+](C)C1 37871524 572226224 /nfs/dbraw/zinc/22/62/24/572226224.db2.gz OJVYZDNRVJRTOH-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@H](CC#N)NC[C@H]1CC[N@@H+](C)C1 37871526 572226421 /nfs/dbraw/zinc/22/64/21/572226421.db2.gz OJVYZDNRVJRTOH-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO CNC1(C#N)C[C@@H]2CC[C@H](C1)[N@H+]2C 20524115 572227192 /nfs/dbraw/zinc/22/71/92/572227192.db2.gz YUWHDVIOFHTSNC-ULKQDVFKSA-N 1 1 179.267 0.725 10 30 ACEEMO CC#CC[N@H+](C)[C@@](C)(CO)COC 687713445 572227830 /nfs/dbraw/zinc/22/78/30/572227830.db2.gz XNHZTIFIPHVZBY-JTQLQIEISA-N 1 1 185.267 0.339 10 30 ACEEMO C#CCC[N@@H+]1CCSC[C@@H]1CCO 687713360 572228547 /nfs/dbraw/zinc/22/85/47/572228547.db2.gz IYYNVGRJGCDUCL-JTQLQIEISA-N 1 1 199.319 0.810 10 30 ACEEMO C#CCC[N@@H+]1CCSC[C@H]1CCO 687713361 572229146 /nfs/dbraw/zinc/22/91/46/572229146.db2.gz IYYNVGRJGCDUCL-SNVBAGLBSA-N 1 1 199.319 0.810 10 30 ACEEMO CC#CC[N@H+](C)[C@](C)(CO)COC 687713446 572229518 /nfs/dbraw/zinc/22/95/18/572229518.db2.gz XNHZTIFIPHVZBY-SNVBAGLBSA-N 1 1 185.267 0.339 10 30 ACEEMO C#C[C@H]([NH2+][C@H](C)CN)C(C)C 300925602 572229902 /nfs/dbraw/zinc/22/99/02/572229902.db2.gz NGAIADFAYCWHNE-BDAKNGLRSA-N 1 1 154.257 0.581 10 30 ACEEMO C#CCC[N@H+](C)[C@@](C)(CO)COC 687713697 572230663 /nfs/dbraw/zinc/23/06/63/572230663.db2.gz HBNPNBCVRJGGFS-JTQLQIEISA-N 1 1 185.267 0.339 10 30 ACEEMO CC(C)(C)C#CC[N@H+]1C[C@H](O)[C@H](O)C1 300764261 572231591 /nfs/dbraw/zinc/23/15/91/572231591.db2.gz OJRHPEYZOLSEKF-AOOOYVTPSA-N 1 1 197.278 0.073 10 30 ACEEMO C#CCC[N@H+](C)[C@](C)(CO)COC 687713699 572232892 /nfs/dbraw/zinc/23/28/92/572232892.db2.gz HBNPNBCVRJGGFS-SNVBAGLBSA-N 1 1 185.267 0.339 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CCC[C@H](C(N)=O)C1 36984929 572233719 /nfs/dbraw/zinc/23/37/19/572233719.db2.gz WFIKVXNLISHQMR-BDAKNGLRSA-N 1 1 195.266 0.343 10 30 ACEEMO C#CC[N@@H+](CCCC)CC(N)=O 42251127 572234291 /nfs/dbraw/zinc/23/42/91/572234291.db2.gz GWIWHSKHUGPBSH-UHFFFAOYSA-N 1 1 168.240 0.207 10 30 ACEEMO C#CC[N@H+](CCCC)CC(N)=O 42251127 572234293 /nfs/dbraw/zinc/23/42/93/572234293.db2.gz GWIWHSKHUGPBSH-UHFFFAOYSA-N 1 1 168.240 0.207 10 30 ACEEMO C#CC[N@H+](CCOC)[C@@H](C)COC 42266275 572234474 /nfs/dbraw/zinc/23/44/74/572234474.db2.gz YKHSPYUQBZUNSR-JTQLQIEISA-N 1 1 185.267 0.603 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2C[C@@H]2C1 20910400 572235877 /nfs/dbraw/zinc/23/58/77/572235877.db2.gz RQDLNNOTNQENLQ-RKDXNWHRSA-N 1 1 135.210 0.961 10 30 ACEEMO C#CC[N@H+](CCOC)[C@H](C)COC 42266276 572234806 /nfs/dbraw/zinc/23/48/06/572234806.db2.gz YKHSPYUQBZUNSR-SNVBAGLBSA-N 1 1 185.267 0.603 10 30 ACEEMO CC[N@H+](C[C@H]1CCCO1)C[C@@H]1CO1 42468117 572235502 /nfs/dbraw/zinc/23/55/02/572235502.db2.gz KFRBKKAIPYQJQE-NXEZZACHSA-N 1 1 185.267 0.886 10 30 ACEEMO C[N@H+](C[C@H]1CCCO1)C[C@@H]1CO1 42464058 572235924 /nfs/dbraw/zinc/23/59/24/572235924.db2.gz DJHYPXTYWFGFQW-RKDXNWHRSA-N 1 1 171.240 0.496 10 30 ACEEMO C=CCSCC[C@@H]([NH3+])C(=O)OC 70535576 572235602 /nfs/dbraw/zinc/23/56/02/572235602.db2.gz UBWUEGSBANDDTD-SSDOTTSWSA-N 1 1 189.280 0.796 10 30 ACEEMO C#CC[N@H+](CCO)C1CCCC1 42513643 572235866 /nfs/dbraw/zinc/23/58/66/572235866.db2.gz QYUKBRIYXRQYAQ-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO COCC[N@@H+](C)[C@@H](C)C/C(N)=N/O 42459358 572235832 /nfs/dbraw/zinc/23/58/32/572235832.db2.gz HOWVNFCNJFBBPY-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[N@@H+](C[C@H]1CO1)C[C@@H](C)C#N 42447083 572236066 /nfs/dbraw/zinc/23/60/66/572236066.db2.gz ZYMPJHKCLLHGSJ-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO CC[N@H+](C[C@H]1CO1)C[C@@H](C)C#N 42447083 572236070 /nfs/dbraw/zinc/23/60/70/572236070.db2.gz ZYMPJHKCLLHGSJ-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO COCC[N@@H+](C)[C@H](C)C/C(N)=N/O 42459360 572236225 /nfs/dbraw/zinc/23/62/25/572236225.db2.gz HOWVNFCNJFBBPY-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO C[N@H+](C[C@H]1CCCCO1)C[C@@H]1CO1 42464062 572236232 /nfs/dbraw/zinc/23/62/32/572236232.db2.gz CUVMFCLIFSKUQV-NXEZZACHSA-N 1 1 185.267 0.886 10 30 ACEEMO C=CCSCC[C@H]([NH3+])C(=O)OC 70535577 572236285 /nfs/dbraw/zinc/23/62/85/572236285.db2.gz UBWUEGSBANDDTD-ZETCQYMHSA-N 1 1 189.280 0.796 10 30 ACEEMO CCC[N@H+](C1CC1)[C@H](C)/C(N)=N/O 43515966 572236832 /nfs/dbraw/zinc/23/68/32/572236832.db2.gz CLKRHMUBSHERTO-SSDOTTSWSA-N 1 1 185.271 0.996 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@H+](C)CCOC 43540157 572238224 /nfs/dbraw/zinc/23/82/24/572238224.db2.gz PNOHBMXEBZRLHI-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)CCOC 43540157 572238232 /nfs/dbraw/zinc/23/82/32/572238232.db2.gz PNOHBMXEBZRLHI-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@H+](C)CCOC 43540156 572238856 /nfs/dbraw/zinc/23/88/56/572238856.db2.gz PNOHBMXEBZRLHI-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)CCOC 43540156 572238858 /nfs/dbraw/zinc/23/88/58/572238858.db2.gz PNOHBMXEBZRLHI-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO C[C@H](/C(N)=N/O)[N@@H+](C)CC1CC1 43516106 572238904 /nfs/dbraw/zinc/23/89/04/572238904.db2.gz ZMEGAHRWLADMNI-ZCFIWIBFSA-N 1 1 171.244 0.463 10 30 ACEEMO CC[N@H+](C1CC1)[C@@H](C)/C(N)=N/O 43515947 572238945 /nfs/dbraw/zinc/23/89/45/572238945.db2.gz UPEZAYIUNWOQAA-LURJTMIESA-N 1 1 171.244 0.606 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)CC1CC1 43516105 572239099 /nfs/dbraw/zinc/23/90/99/572239099.db2.gz ZMEGAHRWLADMNI-LURJTMIESA-N 1 1 171.244 0.463 10 30 ACEEMO CCC[N@@H+](CC)[C@@H](C)/C(N)=N/O 43515961 572239125 /nfs/dbraw/zinc/23/91/25/572239125.db2.gz NCPXSOIBCRMZHZ-ZETCQYMHSA-N 1 1 173.260 0.853 10 30 ACEEMO CCCC[N@@H+](C)[C@H](C)/C(N)=N/O 43515813 572239160 /nfs/dbraw/zinc/23/91/60/572239160.db2.gz DTMYQNGCFHAKKJ-SSDOTTSWSA-N 1 1 173.260 0.853 10 30 ACEEMO CC[N@@H+](C(C)C)[C@H](C)/C(N)=N/O 43515958 572239207 /nfs/dbraw/zinc/23/92/07/572239207.db2.gz HWKPWNMZFYJEIR-SSDOTTSWSA-N 1 1 173.260 0.852 10 30 ACEEMO CCCC[N@@H+](C)[C@@H](C)/C(N)=N/O 43515812 572239296 /nfs/dbraw/zinc/23/92/96/572239296.db2.gz DTMYQNGCFHAKKJ-ZETCQYMHSA-N 1 1 173.260 0.853 10 30 ACEEMO CCC[N@@H+](CC)[C@H](C)/C(N)=N/O 43515962 572239397 /nfs/dbraw/zinc/23/93/97/572239397.db2.gz NCPXSOIBCRMZHZ-SSDOTTSWSA-N 1 1 173.260 0.853 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)CC1CC1 43539986 572239410 /nfs/dbraw/zinc/23/94/10/572239410.db2.gz CZHZXXZESCRZFT-QMMMGPOBSA-N 1 1 185.271 0.853 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)CC1CC1 43539987 572239333 /nfs/dbraw/zinc/23/93/33/572239333.db2.gz CZHZXXZESCRZFT-MRVPVSSYSA-N 1 1 185.271 0.853 10 30 ACEEMO CCC[N@H+](C1CC1)[C@@H](C)/C(N)=N/O 43515965 572239690 /nfs/dbraw/zinc/23/96/90/572239690.db2.gz CLKRHMUBSHERTO-ZETCQYMHSA-N 1 1 185.271 0.996 10 30 ACEEMO CC[N@@H+](C(C)C)[C@@H](C)/C(N)=N/O 43515957 572239601 /nfs/dbraw/zinc/23/96/01/572239601.db2.gz HWKPWNMZFYJEIR-ZETCQYMHSA-N 1 1 173.260 0.852 10 30 ACEEMO CCC[N@@H+](C)[C@H](CC)/C(N)=N/O 43539725 572240094 /nfs/dbraw/zinc/24/00/94/572240094.db2.gz XJZKLDXEGFXMNH-SSDOTTSWSA-N 1 1 173.260 0.853 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)C(C)C 43539496 572240215 /nfs/dbraw/zinc/24/02/15/572240215.db2.gz CLCPLGMJBREYNS-ZETCQYMHSA-N 1 1 173.260 0.852 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](CC)C1CC1 43539673 572240781 /nfs/dbraw/zinc/24/07/81/572240781.db2.gz MMLKVMYRGPQGES-MRVPVSSYSA-N 1 1 185.271 0.996 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)C1CC1 43539680 572240326 /nfs/dbraw/zinc/24/03/26/572240326.db2.gz CHHCFYZNFSZQOA-ZETCQYMHSA-N 1 1 171.244 0.606 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)C(C)C 43539497 572240567 /nfs/dbraw/zinc/24/05/67/572240567.db2.gz CLCPLGMJBREYNS-SSDOTTSWSA-N 1 1 173.260 0.852 10 30 ACEEMO C[N@@H+](C[C@@H]1CO1)C1CCC1 21062455 572240616 /nfs/dbraw/zinc/24/06/16/572240616.db2.gz HUBDHXKCFIJACJ-MRVPVSSYSA-N 1 1 141.214 0.870 10 30 ACEEMO CCC[N@@H+](C)[C@@H](CC)/C(N)=N/O 43539724 572241087 /nfs/dbraw/zinc/24/10/87/572241087.db2.gz XJZKLDXEGFXMNH-ZETCQYMHSA-N 1 1 173.260 0.853 10 30 ACEEMO CC[N@H+](CCOC)[C@@H](C)/C(N)=N/O 43516247 572241201 /nfs/dbraw/zinc/24/12/01/572241201.db2.gz IQBZUTBXUXGEDW-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[N@@H+](CCOC)[C@@H](C)/C(N)=N/O 43516247 572241204 /nfs/dbraw/zinc/24/12/04/572241204.db2.gz IQBZUTBXUXGEDW-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)C1CC1 43539681 572241268 /nfs/dbraw/zinc/24/12/68/572241268.db2.gz CHHCFYZNFSZQOA-SSDOTTSWSA-N 1 1 171.244 0.606 10 30 ACEEMO COC[C@H](C)[N@H+](C)[C@@H](C)/C(N)=N/O 43516260 572241396 /nfs/dbraw/zinc/24/13/96/572241396.db2.gz VMAWTILJGUMDFX-BQBZGAKWSA-N 1 1 189.259 0.088 10 30 ACEEMO COC[C@H](C)[N@@H+](C)[C@@H](C)/C(N)=N/O 43516260 572241398 /nfs/dbraw/zinc/24/13/98/572241398.db2.gz VMAWTILJGUMDFX-BQBZGAKWSA-N 1 1 189.259 0.088 10 30 ACEEMO COC[C@@H](C)[N@H+](C)[C@@H](C)/C(N)=N/O 43516261 572241665 /nfs/dbraw/zinc/24/16/65/572241665.db2.gz VMAWTILJGUMDFX-RQJHMYQMSA-N 1 1 189.259 0.088 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)[C@@H](C)/C(N)=N/O 43516261 572241667 /nfs/dbraw/zinc/24/16/67/572241667.db2.gz VMAWTILJGUMDFX-RQJHMYQMSA-N 1 1 189.259 0.088 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](CC)C1CC1 43539672 572241840 /nfs/dbraw/zinc/24/18/40/572241840.db2.gz MMLKVMYRGPQGES-QMMMGPOBSA-N 1 1 185.271 0.996 10 30 ACEEMO CC[N@H+](CCOC)[C@H](C)/C(N)=N/O 43516248 572241896 /nfs/dbraw/zinc/24/18/96/572241896.db2.gz IQBZUTBXUXGEDW-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO CC[N@@H+](CCOC)[C@H](C)/C(N)=N/O 43516248 572241898 /nfs/dbraw/zinc/24/18/98/572241898.db2.gz IQBZUTBXUXGEDW-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO C[N@@H+](C[C@H]1CO1)C1CCC1 21062459 572241920 /nfs/dbraw/zinc/24/19/20/572241920.db2.gz HUBDHXKCFIJACJ-QMMMGPOBSA-N 1 1 141.214 0.870 10 30 ACEEMO CCOCC[N@H+](C)[C@@H](C)/C(N)=N/O 45144300 572242240 /nfs/dbraw/zinc/24/22/40/572242240.db2.gz VPZMUAHBHICNJT-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CCOCC[N@@H+](C)[C@@H](C)/C(N)=N/O 45144300 572242241 /nfs/dbraw/zinc/24/22/41/572242241.db2.gz VPZMUAHBHICNJT-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO CC(C)C[N@@H+](C)[C@@H](C)/C(N)=N/O 44427436 572242383 /nfs/dbraw/zinc/24/23/83/572242383.db2.gz OIFRSOZXEBYPPI-ZETCQYMHSA-N 1 1 173.260 0.709 10 30 ACEEMO CCOCC[N@H+](C)[C@H](C)/C(N)=N/O 45144302 572243150 /nfs/dbraw/zinc/24/31/50/572243150.db2.gz VPZMUAHBHICNJT-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO CCOCC[N@@H+](C)[C@H](C)/C(N)=N/O 45144302 572243151 /nfs/dbraw/zinc/24/31/51/572243151.db2.gz VPZMUAHBHICNJT-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CC[C@](C)(N)C#N 45181946 572243285 /nfs/dbraw/zinc/24/32/85/572243285.db2.gz MUBOHCWEWUMSBM-UWVGGRQHSA-N 1 1 199.298 0.584 10 30 ACEEMO CC[C@@H](C)[N@H+](C)C[C@](C)(N)C#N 45175769 572243408 /nfs/dbraw/zinc/24/34/08/572243408.db2.gz NNPAHIMYGVUISW-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO CC(C)C[N@@H+](C)[C@H](C)/C(N)=N/O 44427438 572243399 /nfs/dbraw/zinc/24/33/99/572243399.db2.gz OIFRSOZXEBYPPI-SSDOTTSWSA-N 1 1 173.260 0.709 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)C[C@](C)(N)C#N 45175769 572243410 /nfs/dbraw/zinc/24/34/10/572243410.db2.gz NNPAHIMYGVUISW-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO CC[C@H](C)[N@H+](C)C[C@](C)(N)C#N 45175771 572243560 /nfs/dbraw/zinc/24/35/60/572243560.db2.gz NNPAHIMYGVUISW-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO CC[C@H](C)[N@@H+](C)C[C@](C)(N)C#N 45175771 572243566 /nfs/dbraw/zinc/24/35/66/572243566.db2.gz NNPAHIMYGVUISW-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO COCCC[N@@H+](C)[C@@H](C)/C(N)=N/O 45144005 572243582 /nfs/dbraw/zinc/24/35/82/572243582.db2.gz XUZJKCFCVXFQOS-ZETCQYMHSA-N 1 1 189.259 0.090 10 30 ACEEMO C[C@@H](C1CC1)[N@H+](C)C[C@](C)(N)C#N 45176303 572243901 /nfs/dbraw/zinc/24/39/01/572243901.db2.gz JGUISXDQAGQVTQ-WCBMZHEXSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@@H](C1CC1)[N@@H+](C)C[C@](C)(N)C#N 45176303 572243902 /nfs/dbraw/zinc/24/39/02/572243902.db2.gz JGUISXDQAGQVTQ-WCBMZHEXSA-N 1 1 181.283 0.958 10 30 ACEEMO CC[C@H](C)[N@@H+](C)[C@@H](C)/C(N)=N/O 44427441 572243953 /nfs/dbraw/zinc/24/39/53/572243953.db2.gz ZIPZDRRGVTUMJY-BQBZGAKWSA-N 1 1 173.260 0.852 10 30 ACEEMO COCCC[N@@H+](C)[C@H](C)/C(N)=N/O 45144007 572244037 /nfs/dbraw/zinc/24/40/37/572244037.db2.gz XUZJKCFCVXFQOS-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO C[C@H](C1CC1)[N@H+](C)C[C@](C)(N)C#N 45176305 572244186 /nfs/dbraw/zinc/24/41/86/572244186.db2.gz JGUISXDQAGQVTQ-PSASIEDQSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@H](C1CC1)[N@@H+](C)C[C@](C)(N)C#N 45176305 572244187 /nfs/dbraw/zinc/24/41/87/572244187.db2.gz JGUISXDQAGQVTQ-PSASIEDQSA-N 1 1 181.283 0.958 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)[C@@H](C)/C(N)=N/O 44427439 572244189 /nfs/dbraw/zinc/24/41/89/572244189.db2.gz ZIPZDRRGVTUMJY-RQJHMYQMSA-N 1 1 173.260 0.852 10 30 ACEEMO CCC[C@H](C)[N@H+](C)C[C@H](N)C#N 45311645 572244535 /nfs/dbraw/zinc/24/45/35/572244535.db2.gz NRYHETXKQSRKPL-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO CCC[C@H](C)[N@@H+](C)C[C@H](N)C#N 45311645 572244536 /nfs/dbraw/zinc/24/45/36/572244536.db2.gz NRYHETXKQSRKPL-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO C[C@H](C1CC1)[N@@H+](C)CC=O 21404915 572244538 /nfs/dbraw/zinc/24/45/38/572244538.db2.gz GOXKEAMRMIEMRY-SSDOTTSWSA-N 1 1 141.214 0.916 10 30 ACEEMO CC(C)[C@@H](C)[N@H+](C)C[C@H](N)C#N 45310922 572244593 /nfs/dbraw/zinc/24/45/93/572244593.db2.gz OWQUPRPCKQKZOK-RKDXNWHRSA-N 1 1 169.272 0.814 10 30 ACEEMO CC(C)[C@@H](C)[N@@H+](C)C[C@H](N)C#N 45310922 572244595 /nfs/dbraw/zinc/24/45/95/572244595.db2.gz OWQUPRPCKQKZOK-RKDXNWHRSA-N 1 1 169.272 0.814 10 30 ACEEMO CC[C@@H](C)[N@H+](CC)C[C@H](N)C#N 45309495 572244913 /nfs/dbraw/zinc/24/49/13/572244913.db2.gz CVKAANBNQCOILI-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO CC[C@@H](C)[N@@H+](CC)C[C@H](N)C#N 45309495 572244916 /nfs/dbraw/zinc/24/49/16/572244916.db2.gz CVKAANBNQCOILI-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO CCC[C@@H](C)[N@H+](C)C[C@H](N)C#N 45311642 572244993 /nfs/dbraw/zinc/24/49/93/572244993.db2.gz NRYHETXKQSRKPL-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO CCC[C@@H](C)[N@@H+](C)C[C@H](N)C#N 45311642 572244995 /nfs/dbraw/zinc/24/49/95/572244995.db2.gz NRYHETXKQSRKPL-RKDXNWHRSA-N 1 1 169.272 0.958 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)CC[C@](C)(N)C#N 45181948 572245072 /nfs/dbraw/zinc/24/50/72/572245072.db2.gz MUBOHCWEWUMSBM-ZJUUUORDSA-N 1 1 199.298 0.584 10 30 ACEEMO C[C@H](C1CC1)[N@H+](C)C[C@H](N)C#N 45311178 572245086 /nfs/dbraw/zinc/24/50/86/572245086.db2.gz VOPZNEHKXSKIBQ-VXNVDRBHSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@H](C1CC1)[N@@H+](C)C[C@H](N)C#N 45311178 572245088 /nfs/dbraw/zinc/24/50/88/572245088.db2.gz VOPZNEHKXSKIBQ-VXNVDRBHSA-N 1 1 167.256 0.568 10 30 ACEEMO CC[C@H](C)[N@H+](CC)C[C@H](N)C#N 45309498 572245220 /nfs/dbraw/zinc/24/52/20/572245220.db2.gz CVKAANBNQCOILI-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO CC[C@H](C)[N@@H+](CC)C[C@H](N)C#N 45309498 572245221 /nfs/dbraw/zinc/24/52/21/572245221.db2.gz CVKAANBNQCOILI-DTWKUNHWSA-N 1 1 169.272 0.958 10 30 ACEEMO CC[N@@H+](CCCOC)C/C(N)=N/O 45049799 572245756 /nfs/dbraw/zinc/24/57/56/572245756.db2.gz PJFJOFMYNAJFFS-UHFFFAOYSA-N 1 1 189.259 0.091 10 30 ACEEMO CC[C@@H](C)C[N@H+](C)C[C@H](N)C#N 45310134 572245977 /nfs/dbraw/zinc/24/59/77/572245977.db2.gz QFKZWDBHUMLPAG-RKDXNWHRSA-N 1 1 169.272 0.815 10 30 ACEEMO CC[C@@H](C)C[N@@H+](C)C[C@H](N)C#N 45310134 572245980 /nfs/dbraw/zinc/24/59/80/572245980.db2.gz QFKZWDBHUMLPAG-RKDXNWHRSA-N 1 1 169.272 0.815 10 30 ACEEMO C[C@@H](C1CC1)[N@H+](C)C[C@H](N)C#N 45311173 572246008 /nfs/dbraw/zinc/24/60/08/572246008.db2.gz VOPZNEHKXSKIBQ-IONNQARKSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@@H](C1CC1)[N@@H+](C)C[C@H](N)C#N 45311173 572246011 /nfs/dbraw/zinc/24/60/11/572246011.db2.gz VOPZNEHKXSKIBQ-IONNQARKSA-N 1 1 167.256 0.568 10 30 ACEEMO CC[C@H](C)C[N@H+](C)C[C@H](N)C#N 45310137 572246187 /nfs/dbraw/zinc/24/61/87/572246187.db2.gz QFKZWDBHUMLPAG-DTWKUNHWSA-N 1 1 169.272 0.815 10 30 ACEEMO CC[C@H](C)C[N@@H+](C)C[C@H](N)C#N 45310137 572246188 /nfs/dbraw/zinc/24/61/88/572246188.db2.gz QFKZWDBHUMLPAG-DTWKUNHWSA-N 1 1 169.272 0.815 10 30 ACEEMO CC(C)[C@H](C)[N@H+](C)C[C@H](N)C#N 45310926 572246193 /nfs/dbraw/zinc/24/61/93/572246193.db2.gz OWQUPRPCKQKZOK-DTWKUNHWSA-N 1 1 169.272 0.814 10 30 ACEEMO CC(C)[C@H](C)[N@@H+](C)C[C@H](N)C#N 45310926 572246194 /nfs/dbraw/zinc/24/61/94/572246194.db2.gz OWQUPRPCKQKZOK-DTWKUNHWSA-N 1 1 169.272 0.814 10 30 ACEEMO CC[N@H+](C/C(N)=N/O)CC1CC1 45049910 572246255 /nfs/dbraw/zinc/24/62/55/572246255.db2.gz BCUNUYAWYOXAOL-UHFFFAOYSA-N 1 1 171.244 0.465 10 30 ACEEMO C[N@@H+](CCc1ccncc1)C[C@H]1CO1 48260055 572246607 /nfs/dbraw/zinc/24/66/07/572246607.db2.gz NORMBZHTECLCAC-NSHDSACASA-N 1 1 192.262 0.955 10 30 ACEEMO CCC[N@@H+](C)[C@H](C)C/C(N)=N/O 48257952 572246650 /nfs/dbraw/zinc/24/66/50/572246650.db2.gz OZQKYAIKLQHNOI-SSDOTTSWSA-N 1 1 173.260 0.853 10 30 ACEEMO C[C@@H](C/C(N)=N/O)[N@@H+](C)C1CC1 48257916 572246702 /nfs/dbraw/zinc/24/67/02/572246702.db2.gz AJPXBAGNHYMGIV-LURJTMIESA-N 1 1 171.244 0.606 10 30 ACEEMO CC[N@H+](C1CC1)[C@@H](C)C/C(N)=N/O 48257911 572246785 /nfs/dbraw/zinc/24/67/85/572246785.db2.gz NOXIUBZATCRTFA-ZETCQYMHSA-N 1 1 185.271 0.996 10 30 ACEEMO CCC[N@@H+](C)[C@@H](C)C/C(N)=N/O 48257950 572246836 /nfs/dbraw/zinc/24/68/36/572246836.db2.gz OZQKYAIKLQHNOI-ZETCQYMHSA-N 1 1 173.260 0.853 10 30 ACEEMO C[N@@H+](CCc1ccncc1)C[C@@H]1CO1 48260054 572246851 /nfs/dbraw/zinc/24/68/51/572246851.db2.gz NORMBZHTECLCAC-LLVKDONJSA-N 1 1 192.262 0.955 10 30 ACEEMO C[C@H](C/C(N)=N/O)[N@@H+](C)C1CC1 48257919 572246876 /nfs/dbraw/zinc/24/68/76/572246876.db2.gz AJPXBAGNHYMGIV-ZCFIWIBFSA-N 1 1 171.244 0.606 10 30 ACEEMO CC(C)[N@@H+](C)[C@H](C)C/C(N)=N/O 48257782 572247370 /nfs/dbraw/zinc/24/73/70/572247370.db2.gz UPUIPFQYABHGHH-SSDOTTSWSA-N 1 1 173.260 0.852 10 30 ACEEMO CC[N@H+](C1CC1)[C@H](C)C/C(N)=N/O 48257913 572247676 /nfs/dbraw/zinc/24/76/76/572247676.db2.gz NOXIUBZATCRTFA-SSDOTTSWSA-N 1 1 185.271 0.996 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1COCC[C@@H]1O 687714735 572248965 /nfs/dbraw/zinc/24/89/65/572248965.db2.gz HGHRLGQUSYEZPJ-BDAKNGLRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1COCC[C@H]1O 687714738 572249099 /nfs/dbraw/zinc/24/90/99/572249099.db2.gz HGHRLGQUSYEZPJ-RKDXNWHRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=CC[N@H+](C)[C@H]1COCC[C@H]1O 687714736 572249561 /nfs/dbraw/zinc/24/95/61/572249561.db2.gz HGHRLGQUSYEZPJ-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO C=CC[N@H+](C)[C@H]1COCC[C@@H]1O 687714737 572249949 /nfs/dbraw/zinc/24/99/49/572249949.db2.gz HGHRLGQUSYEZPJ-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO CC1=NN(CCC#N)C(=O)[C@@H]1CC[NH3+] 117915019 572252721 /nfs/dbraw/zinc/25/27/21/572252721.db2.gz VHGDHRWPMDCOLR-MRVPVSSYSA-N 1 1 194.238 0.083 10 30 ACEEMO Cc1[nH]n(CCC#N)c(=O)c1CC[NH3+] 117915019 572252722 /nfs/dbraw/zinc/25/27/22/572252722.db2.gz VHGDHRWPMDCOLR-MRVPVSSYSA-N 1 1 194.238 0.083 10 30 ACEEMO C#CC[N@H+](C)CCN(C)C(C)=O 307975725 572326428 /nfs/dbraw/zinc/32/64/28/572326428.db2.gz KRZFJSVQUOEXIM-UHFFFAOYSA-N 1 1 168.240 0.030 10 30 ACEEMO C[N@@H+]1CCC(=NNCC(F)F)C1 307975453 572326826 /nfs/dbraw/zinc/32/68/26/572326826.db2.gz KPSROFBRWQAWJD-UHFFFAOYSA-N 1 1 177.198 0.533 10 30 ACEEMO C[N@H+]1CCC(=NNCC(F)F)C1 307975453 572326829 /nfs/dbraw/zinc/32/68/29/572326829.db2.gz KPSROFBRWQAWJD-UHFFFAOYSA-N 1 1 177.198 0.533 10 30 ACEEMO C#CC[N@H+](C)CC(C)(C)CCO 307974700 572327085 /nfs/dbraw/zinc/32/70/85/572327085.db2.gz JYFDJEIFVAWQEV-UHFFFAOYSA-N 1 1 169.268 0.960 10 30 ACEEMO C=C1C[N@@H+]2CCC[C@@H]2CN1C(C)=O 307094987 572327905 /nfs/dbraw/zinc/32/79/05/572327905.db2.gz FOOLNYFLYWCSNP-SNVBAGLBSA-N 1 1 180.251 0.827 10 30 ACEEMO C=CC[C@@H]([NH3+])c1nnc(C(C)(C)O)o1 238196146 572327952 /nfs/dbraw/zinc/32/79/52/572327952.db2.gz XUCJNEIBOUQTIL-ZCFIWIBFSA-N 1 1 197.238 0.873 10 30 ACEEMO 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/nfs/dbraw/zinc/33/68/24/572336824.db2.gz CCDRIFLTWYKGFP-IUCAKERBSA-N 1 1 153.225 0.322 10 30 ACEEMO C#CCC[N@H+]1CC[S@@](=O)C(C)(C)C1 307120177 572337084 /nfs/dbraw/zinc/33/70/84/572337084.db2.gz HESQPYULUSSSLJ-CYBMUJFWSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CC(=O)NC[C@@H]1CC[N@H+](CC)C1 307198187 572337727 /nfs/dbraw/zinc/33/77/27/572337727.db2.gz XNFUBXXRJTYXGL-VIFPVBQESA-N 1 1 180.251 0.078 10 30 ACEEMO C=C(C)CC[N@H+]1CCNC[C@@H](O)C1 307145582 572338647 /nfs/dbraw/zinc/33/86/47/572338647.db2.gz GQRVDYUWRXMBLN-SNVBAGLBSA-N 1 1 184.283 0.219 10 30 ACEEMO C=C(C)CCN1CC[NH2+]C[C@@H](O)C1 307145582 572338651 /nfs/dbraw/zinc/33/86/51/572338651.db2.gz GQRVDYUWRXMBLN-SNVBAGLBSA-N 1 1 184.283 0.219 10 30 ACEEMO C#CCCO[NH+]=C(N)CCOC 307983201 572340862 /nfs/dbraw/zinc/34/08/62/572340862.db2.gz QAOPZCDZNDHDQI-UHFFFAOYSA-N 1 1 170.212 0.335 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OCCC#N 238639737 572342434 /nfs/dbraw/zinc/34/24/34/572342434.db2.gz YOURUKKHQCCFCS-SSDOTTSWSA-N 1 1 168.196 0.347 10 30 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/nfs/dbraw/zinc/38/88/36/572388836.db2.gz MPPSRRQJEIPWIB-JTQLQIEISA-N 1 1 184.283 0.660 10 30 ACEEMO C=CCN[C@@H](C[NH3+])[C@@H]1CCCOC1 83759401 572388961 /nfs/dbraw/zinc/38/89/61/572388961.db2.gz MFMZDTNSXHMQMM-ZJUUUORDSA-N 1 1 184.283 0.516 10 30 ACEEMO C=CCN[C@@H](C[NH3+])[C@H]1CCCOC1 83759403 572389024 /nfs/dbraw/zinc/38/90/24/572389024.db2.gz MFMZDTNSXHMQMM-UWVGGRQHSA-N 1 1 184.283 0.516 10 30 ACEEMO C=CC[NH2+][C@]1(CN)CCCOCC1 83759157 572389829 /nfs/dbraw/zinc/38/98/29/572389829.db2.gz MPPSRRQJEIPWIB-SNVBAGLBSA-N 1 1 184.283 0.660 10 30 ACEEMO C#CC[NH2+][C@H](CN)[C@@H](C)CCC 83758823 572394509 /nfs/dbraw/zinc/39/45/09/572394509.db2.gz LXOARBVKVJSDBR-VHSXEESVSA-N 1 1 168.284 0.973 10 30 ACEEMO C=CC[NH2+][C@]1(CN)CCO[C@H](C)C1 83759537 572390369 /nfs/dbraw/zinc/39/03/69/572390369.db2.gz MZXLEBGCXXZXHX-NXEZZACHSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CCN[C@]1(C[NH3+])CCO[C@H](C)C1 83759537 572390372 /nfs/dbraw/zinc/39/03/72/572390372.db2.gz MZXLEBGCXXZXHX-NXEZZACHSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CC[NH2+][C@](CC)(CN)COC 83759318 572390460 /nfs/dbraw/zinc/39/04/60/572390460.db2.gz CNCLZAIXKATHFG-SECBINFHSA-N 1 1 172.272 0.516 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCCOC1 83759196 572391104 /nfs/dbraw/zinc/39/11/04/572391104.db2.gz LVHAGACGINLJNZ-SECBINFHSA-N 1 1 170.256 0.270 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCO[C@H](C)C1 83759535 572392699 /nfs/dbraw/zinc/39/26/99/572392699.db2.gz MZXLEBGCXXZXHX-ZJUUUORDSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CCN[C@@]1(C[NH3+])CCO[C@H](C)C1 83759535 572392704 /nfs/dbraw/zinc/39/27/04/572392704.db2.gz MZXLEBGCXXZXHX-ZJUUUORDSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCO[C@@H](C)C1 83759536 572392752 /nfs/dbraw/zinc/39/27/52/572392752.db2.gz MZXLEBGCXXZXHX-UWVGGRQHSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CCN[C@@]1(C[NH3+])CCO[C@@H](C)C1 83759536 572392756 /nfs/dbraw/zinc/39/27/56/572392756.db2.gz MZXLEBGCXXZXHX-UWVGGRQHSA-N 1 1 184.283 0.658 10 30 ACEEMO C=CC[NH2+]C1(CN)CCSCC1 83759615 572393476 /nfs/dbraw/zinc/39/34/76/572393476.db2.gz UFWNIPGKGFJSCS-UHFFFAOYSA-N 1 1 186.324 0.987 10 30 ACEEMO C=CCNC1(C[NH3+])CCSCC1 83759615 572393480 /nfs/dbraw/zinc/39/34/80/572393480.db2.gz UFWNIPGKGFJSCS-UHFFFAOYSA-N 1 1 186.324 0.987 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](O)[C@H](C)C1 307188944 572393662 /nfs/dbraw/zinc/39/36/62/572393662.db2.gz CCDRIFLTWYKGFP-RKDXNWHRSA-N 1 1 153.225 0.322 10 30 ACEEMO C#CC[NH2+][C@](CC)(CN)C1CC1 83758793 572393834 /nfs/dbraw/zinc/39/38/34/572393834.db2.gz JNPRODNECXLRIZ-SNVBAGLBSA-N 1 1 166.268 0.727 10 30 ACEEMO C#CCCC[N@@H+]1CC[S@@](=O)[C@H](C)C1 307256509 572394465 /nfs/dbraw/zinc/39/44/65/572394465.db2.gz ARYKQOHABWHCBB-ZWNOBZJWSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCCC[N@H+]1CC[S@@](=O)[C@H](C)C1 307256509 572394467 /nfs/dbraw/zinc/39/44/67/572394467.db2.gz ARYKQOHABWHCBB-ZWNOBZJWSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CC[NH2+][C@]1(CN)C[C@H](C)[C@H]1C 307156528 572394019 /nfs/dbraw/zinc/39/40/19/572394019.db2.gz GENRLJMAFAAFSA-AEJSXWLSSA-N 1 1 166.268 0.583 10 30 ACEEMO C#CCN[C@]1(C[NH3+])CCN(C(C)C)C1 83758725 572394137 /nfs/dbraw/zinc/39/41/37/572394137.db2.gz GOHDNTRIXWLLHG-NSHDSACASA-N 1 1 195.310 0.021 10 30 ACEEMO C#CCN[C@@]1(C[NH3+])CCN(C(C)C)C1 83758726 572394428 /nfs/dbraw/zinc/39/44/28/572394428.db2.gz GOHDNTRIXWLLHG-LLVKDONJSA-N 1 1 195.310 0.021 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCCSC1 83759625 572394689 /nfs/dbraw/zinc/39/46/89/572394689.db2.gz YXWHIGGNEDPFIL-SECBINFHSA-N 1 1 186.324 0.987 10 30 ACEEMO C=CC[NH2+][C@H](CN)CCSC 83759795 572394800 /nfs/dbraw/zinc/39/48/00/572394800.db2.gz JXKWBCJWGAMQRG-QMMMGPOBSA-N 1 1 174.313 0.842 10 30 ACEEMO OCC[N@@H+](CC[C@H]1CO1)C1CC1 308009461 572395142 /nfs/dbraw/zinc/39/51/42/572395142.db2.gz FLYKENSGLHZZFG-VIFPVBQESA-N 1 1 171.240 0.232 10 30 ACEEMO C#CC[NH2+][C@H](CN)C1CCCC1 83758777 572395345 /nfs/dbraw/zinc/39/53/45/572395345.db2.gz AQUXHTPCJPIULT-SNVBAGLBSA-N 1 1 166.268 0.727 10 30 ACEEMO C#CC[NH2+][C@H](CN)CC(C)(C)C 83758830 572395455 /nfs/dbraw/zinc/39/54/55/572395455.db2.gz HWZZOFMQUUTSFA-VIFPVBQESA-N 1 1 168.284 0.973 10 30 ACEEMO C#CC[N@@H+](CC)CCC(=O)NC 308008746 572395777 /nfs/dbraw/zinc/39/57/77/572395777.db2.gz FFXUXTJRJZQLRA-UHFFFAOYSA-N 1 1 168.240 0.078 10 30 ACEEMO C=CC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 307125778 572395947 /nfs/dbraw/zinc/39/59/47/572395947.db2.gz HZEPKFZVGMLVOZ-DTWKUNHWSA-N 1 1 153.225 0.487 10 30 ACEEMO C=C1CC[NH+](C[C@@H]2CNCCO2)CC1 307171014 572395986 /nfs/dbraw/zinc/39/59/86/572395986.db2.gz BNRCNEASUGFZAI-NSHDSACASA-N 1 1 196.294 0.627 10 30 ACEEMO C#CC[NH2+][C@@H](CN)[C@@H](C)CCC 83758825 572396091 /nfs/dbraw/zinc/39/60/91/572396091.db2.gz LXOARBVKVJSDBR-UWVGGRQHSA-N 1 1 168.284 0.973 10 30 ACEEMO C=CCN[C@H](C[NH3+])[C@H]1CCOC1 83759723 572396546 /nfs/dbraw/zinc/39/65/46/572396546.db2.gz AXGWHWSTBZGVNZ-DTWKUNHWSA-N 1 1 170.256 0.126 10 30 ACEEMO OCC[N@@H+](CC[C@@H]1CO1)C1CC1 308009457 572396509 /nfs/dbraw/zinc/39/65/09/572396509.db2.gz FLYKENSGLHZZFG-SECBINFHSA-N 1 1 171.240 0.232 10 30 ACEEMO C=CCN[C@@H](C[NH3+])[C@@H]1CCOC1 83759714 572397147 /nfs/dbraw/zinc/39/71/47/572397147.db2.gz AXGWHWSTBZGVNZ-BDAKNGLRSA-N 1 1 170.256 0.126 10 30 ACEEMO C#CC[NH2+][C@@](C)(CN)CCC 83758859 572397299 /nfs/dbraw/zinc/39/72/99/572397299.db2.gz MYMBHUOTSNPOAH-SECBINFHSA-N 1 1 154.257 0.727 10 30 ACEEMO C=CC[NH2+][C@]1(CN)CCCSC1 83759623 572397829 /nfs/dbraw/zinc/39/78/29/572397829.db2.gz YXWHIGGNEDPFIL-VIFPVBQESA-N 1 1 186.324 0.987 10 30 ACEEMO C=CC[NH2+]C1(CN)CCOCC1 83759874 572397397 /nfs/dbraw/zinc/39/73/97/572397397.db2.gz NPIOJHUUMVEVRK-UHFFFAOYSA-N 1 1 170.256 0.270 10 30 ACEEMO C=CCNC1(C[NH3+])CCOCC1 83759874 572397401 /nfs/dbraw/zinc/39/74/01/572397401.db2.gz NPIOJHUUMVEVRK-UHFFFAOYSA-N 1 1 170.256 0.270 10 30 ACEEMO C=CC[NH2+][C@@H](CN)CCSC 83759797 572397868 /nfs/dbraw/zinc/39/78/68/572397868.db2.gz JXKWBCJWGAMQRG-MRVPVSSYSA-N 1 1 174.313 0.842 10 30 ACEEMO C=CCN[C@H](C[NH3+])[C@@H]1CCOC1 83759719 572398005 /nfs/dbraw/zinc/39/80/05/572398005.db2.gz AXGWHWSTBZGVNZ-RKDXNWHRSA-N 1 1 170.256 0.126 10 30 ACEEMO C#CC[NH2+][C@@](CC)(CN)C1CC1 83758794 572398082 /nfs/dbraw/zinc/39/80/82/572398082.db2.gz JNPRODNECXLRIZ-JTQLQIEISA-N 1 1 166.268 0.727 10 30 ACEEMO C=CCN[C@@H](C[NH3+])[C@H]1CCOC1 83759721 572398113 /nfs/dbraw/zinc/39/81/13/572398113.db2.gz AXGWHWSTBZGVNZ-IUCAKERBSA-N 1 1 170.256 0.126 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1C[C@@H](C)[C@H]1C 307203048 572400155 /nfs/dbraw/zinc/40/01/55/572400155.db2.gz DQHCRMATZGPJHF-RKDXNWHRSA-N 1 1 180.251 0.076 10 30 ACEEMO CN(Cc1cscn1)/C(N)=[NH+]/O 52834050 572400364 /nfs/dbraw/zinc/40/03/64/572400364.db2.gz ZFBQQPUIKMZJMW-UHFFFAOYSA-N 1 1 186.240 0.279 10 30 ACEEMO C[N@@H+](CC[C@@H]1CO1)CC(C)(C)O 308014868 572400765 /nfs/dbraw/zinc/40/07/65/572400765.db2.gz HAHURGKTAKKGLV-MRVPVSSYSA-N 1 1 173.256 0.478 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@H]1CO1 308013631 572400777 /nfs/dbraw/zinc/40/07/77/572400777.db2.gz GQNYQUWYTYLWPX-VIFPVBQESA-N 1 1 173.256 0.744 10 30 ACEEMO CN(Cc1ccccn1)/C(N)=[NH+]/O 52833775 572400813 /nfs/dbraw/zinc/40/08/13/572400813.db2.gz VNUAVAKYILPVRL-UHFFFAOYSA-N 1 1 180.211 0.217 10 30 ACEEMO COc1cccc(CN/C(N)=[NH+]/O)c1 52833994 572401046 /nfs/dbraw/zinc/40/10/46/572401046.db2.gz MPKLKCUMJSQCHS-UHFFFAOYSA-N 1 1 195.222 0.489 10 30 ACEEMO N/C(=[NH+]/O)N1CCO[C@@H]2CCCC[C@@H]21 52834656 572401948 /nfs/dbraw/zinc/40/19/48/572401948.db2.gz PGQCMVLKTNGBMU-JGVFFNPUSA-N 1 1 199.254 0.334 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1C[C@H](C)[C@@H]1C 307203043 572402127 /nfs/dbraw/zinc/40/21/27/572402127.db2.gz DQHCRMATZGPJHF-IUCAKERBSA-N 1 1 180.251 0.076 10 30 ACEEMO CN(Cc1ccccc1F)/C(N)=[NH+]/O 52834466 572402135 /nfs/dbraw/zinc/40/21/35/572402135.db2.gz JHOOMMLMLFQHJZ-UHFFFAOYSA-N 1 1 197.213 0.961 10 30 ACEEMO C#CC(C)(C)[N@H+](C)CC1OCCO1 307259468 572402238 /nfs/dbraw/zinc/40/22/38/572402238.db2.gz GIRLPMQNAVHHQA-UHFFFAOYSA-N 1 1 183.251 0.703 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)CC1OCCO1 307259468 572402241 /nfs/dbraw/zinc/40/22/41/572402241.db2.gz GIRLPMQNAVHHQA-UHFFFAOYSA-N 1 1 183.251 0.703 10 30 ACEEMO N/C(=[NH+]/O)N1CCO[C@@H]2CCCC[C@H]21 52834651 572402367 /nfs/dbraw/zinc/40/23/67/572402367.db2.gz PGQCMVLKTNGBMU-HTQZYQBOSA-N 1 1 199.254 0.334 10 30 ACEEMO N/C(=[NH+]/O)N1CCO[C@H]2CCCC[C@H]21 52834653 572402433 /nfs/dbraw/zinc/40/24/33/572402433.db2.gz PGQCMVLKTNGBMU-SFYZADRCSA-N 1 1 199.254 0.334 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@@H]1CO1 308013626 572402676 /nfs/dbraw/zinc/40/26/76/572402676.db2.gz GQNYQUWYTYLWPX-SECBINFHSA-N 1 1 173.256 0.744 10 30 ACEEMO N/C(=[NH+]/O)N1CCO[C@H]2CCCC[C@@H]21 52834659 572402816 /nfs/dbraw/zinc/40/28/16/572402816.db2.gz PGQCMVLKTNGBMU-YUMQZZPRSA-N 1 1 199.254 0.334 10 30 ACEEMO C=CCSCc1noc(C[NH3+])n1 308012993 572402878 /nfs/dbraw/zinc/40/28/78/572402878.db2.gz QAVNAYQSCUODCL-UHFFFAOYSA-N 1 1 185.252 0.948 10 30 ACEEMO C[N@@H+](CC[C@H]1CO1)CC(C)(C)O 308014875 572402929 /nfs/dbraw/zinc/40/29/29/572402929.db2.gz HAHURGKTAKKGLV-QMMMGPOBSA-N 1 1 173.256 0.478 10 30 ACEEMO C#CC[N@@H+](CC)CCNC(C)=O 308016318 572403743 /nfs/dbraw/zinc/40/37/43/572403743.db2.gz PUJQPTNNDPUDTI-UHFFFAOYSA-N 1 1 168.240 0.078 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)N=S(C)(C)=O 308015835 572403785 /nfs/dbraw/zinc/40/37/85/572403785.db2.gz HJCNIVXUWDFACY-LURJTMIESA-N 1 1 190.268 0.144 10 30 ACEEMO C=C(Cl)C[NH2+]C1COCCOC1 307225190 572403850 /nfs/dbraw/zinc/40/38/50/572403850.db2.gz CQNSCYQSDNLSEQ-UHFFFAOYSA-N 1 1 191.658 0.744 10 30 ACEEMO C=C(C)C[N@H+]1C[C@@H]2C[C@]2(CO)C1 307281844 572408677 /nfs/dbraw/zinc/40/86/77/572408677.db2.gz HSAXOCZXOXLACE-VHSXEESVSA-N 1 1 167.252 0.877 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)N=S(C)(C)=O 308015836 572404527 /nfs/dbraw/zinc/40/45/27/572404527.db2.gz HJCNIVXUWDFACY-ZCFIWIBFSA-N 1 1 190.268 0.144 10 30 ACEEMO C#CC[N@@H+](C)[C@@H]1CCCN(C)C1=O 307229962 572405027 /nfs/dbraw/zinc/40/50/27/572405027.db2.gz APSPBEVPDAWBEM-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCCN(C)C1=O 307229962 572405032 /nfs/dbraw/zinc/40/50/32/572405032.db2.gz APSPBEVPDAWBEM-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C=CC[NH2+]Cc1cocn1 307208988 572405774 /nfs/dbraw/zinc/40/57/74/572405774.db2.gz KBBDVMOVXZYJCE-UHFFFAOYSA-N 1 1 138.170 0.950 10 30 ACEEMO C=CCC[N@H+]1CCCNC(=O)C1 307282407 572407782 /nfs/dbraw/zinc/40/77/82/572407782.db2.gz HHVGYGPUGPPPEQ-UHFFFAOYSA-N 1 1 168.240 0.384 10 30 ACEEMO C=C(CC[N@H+](C)CC)C(N)=O 238234845 572411155 /nfs/dbraw/zinc/41/11/55/572411155.db2.gz DBXBJORBYYPXNI-UHFFFAOYSA-N 1 1 156.229 0.370 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H](O)[C@@H]1C 307214928 572409208 /nfs/dbraw/zinc/40/92/08/572409208.db2.gz DNOHFFOUTZKXMK-VHSXEESVSA-N 1 1 167.252 0.855 10 30 ACEEMO CC[N@@H+](C)CC#CC[C@H](C)OC(N)=O 238234714 572411218 /nfs/dbraw/zinc/41/12/18/572411218.db2.gz FAKCDVQYBRJXKV-VIFPVBQESA-N 1 1 198.266 0.815 10 30 ACEEMO C[C@H](C[NH2+]Cc1ccno1)/C(N)=N/O 231899200 572409613 /nfs/dbraw/zinc/40/96/13/572409613.db2.gz ZITUHHRWFSOOEW-ZCFIWIBFSA-N 1 1 198.226 0.147 10 30 ACEEMO C=CC[NH2+]CCNC[C@@]1(C)CCCO1 87255709 572409893 /nfs/dbraw/zinc/40/98/93/572409893.db2.gz VSHCYYPONOGPMH-LLVKDONJSA-N 1 1 198.310 0.921 10 30 ACEEMO C#C[C@@H]([NH2+][C@@H](C)CN)C(C)C 300925604 572409895 /nfs/dbraw/zinc/40/98/95/572409895.db2.gz NGAIADFAYCWHNE-DTWKUNHWSA-N 1 1 154.257 0.581 10 30 ACEEMO C=C(COC)[C@@]1(O)CC[N@@H+](C)C[C@@H]1C 307287301 572410016 /nfs/dbraw/zinc/41/00/16/572410016.db2.gz ULABVIPTAUSQTB-GXSJLCMTSA-N 1 1 199.294 0.892 10 30 ACEEMO C#CCN(C)[C@@H]1CC[N@H+](C2CC2)C1 307281860 572410749 /nfs/dbraw/zinc/41/07/49/572410749.db2.gz KGRDUTRLDRFPTM-LLVKDONJSA-N 1 1 178.279 0.788 10 30 ACEEMO C#CC[C@@]1(O)CC[N@H+](CC)C1 307252009 572411157 /nfs/dbraw/zinc/41/11/57/572411157.db2.gz RFGKIAHTUZYCSA-SECBINFHSA-N 1 1 153.225 0.466 10 30 ACEEMO C#C[C@H]([NH3+])CN(CC)CC 307270896 572412830 /nfs/dbraw/zinc/41/28/30/572412830.db2.gz QLMWGKCTHYFBFP-QMMMGPOBSA-N 1 1 140.230 0.289 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@H](O)[C@H]1C 307214930 572413047 /nfs/dbraw/zinc/41/30/47/572413047.db2.gz DNOHFFOUTZKXMK-ZJUUUORDSA-N 1 1 167.252 0.855 10 30 ACEEMO CC[N@@H+](C)CC#CC[C@@H](C)OC(N)=O 238234703 572413271 /nfs/dbraw/zinc/41/32/71/572413271.db2.gz FAKCDVQYBRJXKV-SECBINFHSA-N 1 1 198.266 0.815 10 30 ACEEMO CCC[C@@]([NH3+])(CCC#N)C(=O)OC 238232752 572413342 /nfs/dbraw/zinc/41/33/42/572413342.db2.gz PAQFHECJTXQVSV-SECBINFHSA-N 1 1 184.239 0.961 10 30 ACEEMO CC#C[C@]1(O)CC[N@@H+](C)C[C@@H]1C 307286903 572413570 /nfs/dbraw/zinc/41/35/70/572413570.db2.gz SKLMEILQOWUALE-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)C#C 307205964 572413675 /nfs/dbraw/zinc/41/36/75/572413675.db2.gz GZUJWKWHCOOQST-QMMMGPOBSA-N 1 1 121.183 0.573 10 30 ACEEMO C[NH+]1CCN(N=CC2(F)CC2)CC1 379415450 572413811 /nfs/dbraw/zinc/41/38/11/572413811.db2.gz PYPSABZFARCNJR-UHFFFAOYSA-N 1 1 185.246 0.722 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1C[C@H](C)[C@H]1C 307203032 572413961 /nfs/dbraw/zinc/41/39/61/572413961.db2.gz DQHCRMATZGPJHF-DTWKUNHWSA-N 1 1 180.251 0.076 10 30 ACEEMO C#CCN(C)[C@H]1CC[N@H+](C2CC2)C1 307281866 572414346 /nfs/dbraw/zinc/41/43/46/572414346.db2.gz KGRDUTRLDRFPTM-NSHDSACASA-N 1 1 178.279 0.788 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CCCN(C)C1=O 307229965 572414548 /nfs/dbraw/zinc/41/45/48/572414548.db2.gz APSPBEVPDAWBEM-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CC[N@@H+](C)[C@H]1CCCN(C)C1=O 307229965 572414545 /nfs/dbraw/zinc/41/45/45/572414545.db2.gz APSPBEVPDAWBEM-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CCCC[N@H+]1CC[S@@](=O)[C@@H](C)C1 307256492 572414648 /nfs/dbraw/zinc/41/46/48/572414648.db2.gz ARYKQOHABWHCBB-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCCC[N@@H+]1CC[S@@](=O)[C@@H](C)C1 307256492 572414645 /nfs/dbraw/zinc/41/46/45/572414645.db2.gz ARYKQOHABWHCBB-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C[NH+]1CCN(N=C2CCSC2)CC1 379410522 572416258 /nfs/dbraw/zinc/41/62/58/572416258.db2.gz GFCHGDJWKYNHKB-UHFFFAOYSA-N 1 1 199.323 0.727 10 30 ACEEMO Cc1ccsc1C[NH2+]C/C(N)=N/O 87309735 572417742 /nfs/dbraw/zinc/41/77/42/572417742.db2.gz KGKROLUHICFJMS-UHFFFAOYSA-N 1 1 199.279 0.893 10 30 ACEEMO CCN(Cc1ccccn1)/C(N)=[NH+]/O 87333544 572419033 /nfs/dbraw/zinc/41/90/33/572419033.db2.gz BDLHGGFURORFQQ-UHFFFAOYSA-N 1 1 194.238 0.607 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H](O)[C@H]1C 307214923 572418918 /nfs/dbraw/zinc/41/89/18/572418918.db2.gz DNOHFFOUTZKXMK-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C[C@H](/C(N)=N/O)[N@@H+](C)C1CCCC1 44427432 572419279 /nfs/dbraw/zinc/41/92/79/572419279.db2.gz NVCWRWUDZUIAGS-SSDOTTSWSA-N 1 1 185.271 0.996 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCC[C@@H]1C(N)=O 307297584 572419453 /nfs/dbraw/zinc/41/94/53/572419453.db2.gz PWJPIAOWFWMYEL-JGVFFNPUSA-N 1 1 168.240 0.511 10 30 ACEEMO C#CC[C@]1(O)CC[N@H+](CC)C1 307252010 572419562 /nfs/dbraw/zinc/41/95/62/572419562.db2.gz RFGKIAHTUZYCSA-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO CCC[N@@H+](C)[C@H](C)/C(N)=N/O 44427435 572420547 /nfs/dbraw/zinc/42/05/47/572420547.db2.gz YDUVURHJRYVXDI-ZCFIWIBFSA-N 1 1 159.233 0.463 10 30 ACEEMO CCC[N@@H+](C)[C@@H](C)/C(N)=N/O 44427433 572420708 /nfs/dbraw/zinc/42/07/08/572420708.db2.gz YDUVURHJRYVXDI-LURJTMIESA-N 1 1 159.233 0.463 10 30 ACEEMO Cc1[nH+]cc(C#CCCO)n1C 307275612 572420848 /nfs/dbraw/zinc/42/08/48/572420848.db2.gz RNRGRQQJBNPVLC-UHFFFAOYSA-N 1 1 164.208 0.462 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@H](O)[C@@H]1C 307214926 572421023 /nfs/dbraw/zinc/42/10/23/572421023.db2.gz DNOHFFOUTZKXMK-UWVGGRQHSA-N 1 1 167.252 0.855 10 30 ACEEMO C=C1CN(C)C[C@@H]2CCC[N@@H+]12 307273571 572422757 /nfs/dbraw/zinc/42/27/57/572422757.db2.gz XDISIKTYAFARPM-VIFPVBQESA-N 1 1 152.241 0.910 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H]2C[C@@]2(CO)C1 307281845 572421493 /nfs/dbraw/zinc/42/14/93/572421493.db2.gz HSAXOCZXOXLACE-ZJUUUORDSA-N 1 1 167.252 0.877 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](O)[C@@H]1C 307244791 572421958 /nfs/dbraw/zinc/42/19/58/572421958.db2.gz VFHALMLUKBPEKN-JGVFFNPUSA-N 1 1 139.198 0.075 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCC[C@@H]1C(N)=O 307297582 572422500 /nfs/dbraw/zinc/42/25/00/572422500.db2.gz PWJPIAOWFWMYEL-HTQZYQBOSA-N 1 1 168.240 0.511 10 30 ACEEMO C#CCC[N@@H+]1C[C@H]2[C@H](N(C)C)[C@H]2C1 307218802 572423943 /nfs/dbraw/zinc/42/39/43/572423943.db2.gz GUQKHUCIMNWEAS-URLYPYJESA-N 1 1 178.279 0.502 10 30 ACEEMO C#CCC[N@H+]1C[C@H]2[C@H](N(C)C)[C@H]2C1 307218802 572423946 /nfs/dbraw/zinc/42/39/46/572423946.db2.gz GUQKHUCIMNWEAS-URLYPYJESA-N 1 1 178.279 0.502 10 30 ACEEMO C#CCOC(=O)[C@H]1CCC[N@H+]1C 307290439 572423737 /nfs/dbraw/zinc/42/37/37/572423737.db2.gz MZQYOXXQTPXWMP-MRVPVSSYSA-N 1 1 167.208 0.257 10 30 ACEEMO C#CCOC(=O)[C@H]1CCC[N@@H+]1C 307290439 572423741 /nfs/dbraw/zinc/42/37/41/572423741.db2.gz MZQYOXXQTPXWMP-MRVPVSSYSA-N 1 1 167.208 0.257 10 30 ACEEMO CC#CCN[C@@H]1CC[N@@H+](CC)C1 307271285 572424816 /nfs/dbraw/zinc/42/48/16/572424816.db2.gz BPSGWAUOYFFLFP-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO CC#CCN[C@@H]1CC[N@H+](CC)C1 307271285 572424819 /nfs/dbraw/zinc/42/48/19/572424819.db2.gz BPSGWAUOYFFLFP-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C=C1CCC[N@@H+](CC(=O)NCC)C1 307211540 572424979 /nfs/dbraw/zinc/42/49/79/572424979.db2.gz SYWDXJRTNFOQPS-UHFFFAOYSA-N 1 1 182.267 0.775 10 30 ACEEMO C=C1CCC[N@H+](CC(=O)NCC)C1 307211540 572424984 /nfs/dbraw/zinc/42/49/84/572424984.db2.gz SYWDXJRTNFOQPS-UHFFFAOYSA-N 1 1 182.267 0.775 10 30 ACEEMO C[C@H]1C[N@H+](CCCCC#N)CCN1 83814836 572425946 /nfs/dbraw/zinc/42/59/46/572425946.db2.gz JDBRGOZXDHUGDA-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO C[C@H]1C[N@@H+](CCCCC#N)CCN1 83814836 572425949 /nfs/dbraw/zinc/42/59/49/572425949.db2.gz JDBRGOZXDHUGDA-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO CC#CC[NH+]1CC(C(=O)NCC)C1 307210180 572426216 /nfs/dbraw/zinc/42/62/16/572426216.db2.gz QOEDWSSETMBSGR-UHFFFAOYSA-N 1 1 180.251 0.078 10 30 ACEEMO N#CCC1(C[NH2+]CCN)CC1 83854115 572426226 /nfs/dbraw/zinc/42/62/26/572426226.db2.gz CJRYEJNFDVRWFG-UHFFFAOYSA-N 1 1 153.229 0.229 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@H](C(N)=O)C1 307283115 572426238 /nfs/dbraw/zinc/42/62/38/572426238.db2.gz JHKFFMSYFOEREG-QMMMGPOBSA-N 1 1 168.240 0.370 10 30 ACEEMO C=CCN(CCO)c1cc[nH+]c(N)n1 236366106 572426246 /nfs/dbraw/zinc/42/62/46/572426246.db2.gz FJCMEBXVOYICCZ-UHFFFAOYSA-N 1 1 194.238 0.044 10 30 ACEEMO CC#C[C@]1(O)CC[N@@H+](C)C[C@H]1C 307286905 572426469 /nfs/dbraw/zinc/42/64/69/572426469.db2.gz SKLMEILQOWUALE-ZJUUUORDSA-N 1 1 167.252 0.712 10 30 ACEEMO N#CCC1(CNCCC[NH3+])CC1 83854123 572427057 /nfs/dbraw/zinc/42/70/57/572427057.db2.gz MPNJRISFVXXSGK-UHFFFAOYSA-N 1 1 167.256 0.619 10 30 ACEEMO C#C[C@H](CC)N1CC[C@H]2C[NH2+]C[C@@H]2C1 307273555 572427215 /nfs/dbraw/zinc/42/72/15/572427215.db2.gz WZRKVRAPAIDTTK-QJPTWQEYSA-N 1 1 192.306 0.940 10 30 ACEEMO C[C@H](O)[C@H]1CCCC[N@H+]1CCC=O 688706776 572428242 /nfs/dbraw/zinc/42/82/42/572428242.db2.gz PQIMWKCJTAKTIT-VHSXEESVSA-N 1 1 185.267 0.811 10 30 ACEEMO C[C@@H](O)[C@H]1CCCC[N@H+]1CCC=O 688706774 572427508 /nfs/dbraw/zinc/42/75/08/572427508.db2.gz PQIMWKCJTAKTIT-NXEZZACHSA-N 1 1 185.267 0.811 10 30 ACEEMO C[C@@H]1C[N@H+](CCCCC#N)CCN1 83814835 572427816 /nfs/dbraw/zinc/42/78/16/572427816.db2.gz JDBRGOZXDHUGDA-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCCC#N)CCN1 83814835 572427818 /nfs/dbraw/zinc/42/78/18/572427818.db2.gz JDBRGOZXDHUGDA-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO CC#CCN[C@@H](C)[C@H]1CC[NH2+]C1 307220410 572427820 /nfs/dbraw/zinc/42/78/20/572427820.db2.gz XBNUPLGUOTVEKI-UWVGGRQHSA-N 1 1 166.268 0.597 10 30 ACEEMO CCCNC(=O)ONC1=[NH+]CCC1 238239356 572428345 /nfs/dbraw/zinc/42/83/45/572428345.db2.gz SYUZSTFKLXPLEV-UHFFFAOYSA-N 1 1 185.227 0.820 10 30 ACEEMO C[C@@H](O)[C@@H]1CCCC[N@H+]1CCC=O 688706777 572429135 /nfs/dbraw/zinc/42/91/35/572429135.db2.gz PQIMWKCJTAKTIT-ZJUUUORDSA-N 1 1 185.267 0.811 10 30 ACEEMO CC#C[C@@]1(O)CC[N@@H+](C)C[C@@H]1C 307286904 572429464 /nfs/dbraw/zinc/42/94/64/572429464.db2.gz SKLMEILQOWUALE-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C1CN(CCO)C[C@@H]2CCCC[N@@H+]12 307255186 572429632 /nfs/dbraw/zinc/42/96/32/572429632.db2.gz ZDHIUWSYIVDUKC-NSHDSACASA-N 1 1 196.294 0.663 10 30 ACEEMO C[C@H](O)[C@@H]1CCCC[N@H+]1CCC=O 688706775 572429891 /nfs/dbraw/zinc/42/98/91/572429891.db2.gz PQIMWKCJTAKTIT-UWVGGRQHSA-N 1 1 185.267 0.811 10 30 ACEEMO C#C[C@H](CC)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307273554 572430258 /nfs/dbraw/zinc/43/02/58/572430258.db2.gz WZRKVRAPAIDTTK-IJLUTSLNSA-N 1 1 192.306 0.940 10 30 ACEEMO C#C[C@H](CC)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 307273554 572430263 /nfs/dbraw/zinc/43/02/63/572430263.db2.gz WZRKVRAPAIDTTK-IJLUTSLNSA-N 1 1 192.306 0.940 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CC(=O)N(C)[C@H](C)C1 307378336 572431333 /nfs/dbraw/zinc/43/13/33/572431333.db2.gz CTGCYRSAWGBWDH-RKDXNWHRSA-N 1 1 182.267 0.723 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CC(=O)N(C)[C@H](C)C1 307378336 572431343 /nfs/dbraw/zinc/43/13/43/572431343.db2.gz CTGCYRSAWGBWDH-RKDXNWHRSA-N 1 1 182.267 0.723 10 30 ACEEMO CN(CC=O)[C@@H]1CCC[N@@H+](C)C1 53246010 572431881 /nfs/dbraw/zinc/43/18/81/572431881.db2.gz MWQNXHAFWKCIQQ-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO CN[C@H](C#N)CC[N@H+]1CCC2(CC2)C1 400039777 572432412 /nfs/dbraw/zinc/43/24/12/572432412.db2.gz NUBSAGQGZSGXPP-JTQLQIEISA-N 1 1 193.294 0.974 10 30 ACEEMO CN1CCC[C@@H]([N@@H+](C)C[C@@H]2CO2)C1 53245212 572433711 /nfs/dbraw/zinc/43/37/11/572433711.db2.gz QUINKZVQNVRPRI-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@@H]1CO1)[C@@H]1CCC[N@H+](C)C1 53245212 572433715 /nfs/dbraw/zinc/43/37/15/572433715.db2.gz QUINKZVQNVRPRI-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@@H]1CO1)[C@@H]1CCC[N@@H+](C)C1 53245212 572433717 /nfs/dbraw/zinc/43/37/17/572433717.db2.gz QUINKZVQNVRPRI-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CN1CCC[C@H]([N@@H+](C)C[C@@H]2CO2)C1 53245211 572433051 /nfs/dbraw/zinc/43/30/51/572433051.db2.gz QUINKZVQNVRPRI-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@@H]1CO1)[C@H]1CCC[N@H+](C)C1 53245211 572433057 /nfs/dbraw/zinc/43/30/57/572433057.db2.gz QUINKZVQNVRPRI-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@@H]1CO1)[C@H]1CCC[N@@H+](C)C1 53245211 572433060 /nfs/dbraw/zinc/43/30/60/572433060.db2.gz QUINKZVQNVRPRI-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(CC=O)[C@H]1CCC[N@@H+](C)C1 53246009 572433113 /nfs/dbraw/zinc/43/31/13/572433113.db2.gz MWQNXHAFWKCIQQ-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO C#CCCC[N@@H+]1CC[S@](=O)[C@H](C)C1 307256500 572433345 /nfs/dbraw/zinc/43/33/45/572433345.db2.gz ARYKQOHABWHCBB-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCCC[N@H+]1CC[S@](=O)[C@H](C)C1 307256500 572433354 /nfs/dbraw/zinc/43/33/54/572433354.db2.gz ARYKQOHABWHCBB-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO CN[C@@H](C#N)CC[N@H+]1CCC2(CC2)C1 400039778 572433460 /nfs/dbraw/zinc/43/34/60/572433460.db2.gz NUBSAGQGZSGXPP-SNVBAGLBSA-N 1 1 193.294 0.974 10 30 ACEEMO C=CCOCC[C@@H]([NH3+])C(=O)OC 238800143 572434087 /nfs/dbraw/zinc/43/40/87/572434087.db2.gz PJYIMHIKPZVDQT-SSDOTTSWSA-N 1 1 173.212 0.079 10 30 ACEEMO COC(=O)[C@H]([NH3+])CCC#CC(C)C 238800079 572434272 /nfs/dbraw/zinc/43/42/72/572434272.db2.gz SHTGZEGRGFRTBZ-SECBINFHSA-N 1 1 183.251 0.926 10 30 ACEEMO C#CC[N@H+](C)C1(CO)CCSCC1 307331906 572434637 /nfs/dbraw/zinc/43/46/37/572434637.db2.gz ZUCRUVPYIDIFCO-UHFFFAOYSA-N 1 1 199.319 0.810 10 30 ACEEMO CC[N@H+](C/C(N)=N/O)CC1CCC1 83839206 572434735 /nfs/dbraw/zinc/43/47/35/572434735.db2.gz OIJVHCPAYATNHE-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO CC=CC(=O)C[C@@H]([NH3+])C(=O)OC 238800048 572434936 /nfs/dbraw/zinc/43/49/36/572434936.db2.gz VQBMLMGJPHJQHH-KGGZQZJCSA-N 1 1 171.196 0.022 10 30 ACEEMO C#CCC[N@H+]1CCC[S@](=O)CC1 307315148 572435143 /nfs/dbraw/zinc/43/51/43/572435143.db2.gz LZIIMBDQOBBVHW-LBPRGKRZSA-N 1 1 185.292 0.464 10 30 ACEEMO C#CCC[N@@H+]1CCC[S@](=O)CC1 307315148 572435147 /nfs/dbraw/zinc/43/51/47/572435147.db2.gz LZIIMBDQOBBVHW-LBPRGKRZSA-N 1 1 185.292 0.464 10 30 ACEEMO COC(=O)[C@H]1CC[N@@H+]([C@H](C)CC#N)C1 88389861 572436532 /nfs/dbraw/zinc/43/65/32/572436532.db2.gz PIYOHJLSOJDDDX-BDAKNGLRSA-N 1 1 196.250 0.783 10 30 ACEEMO COC(=O)[C@H]1CC[N@H+]([C@H](C)CC#N)C1 88389861 572436535 /nfs/dbraw/zinc/43/65/35/572436535.db2.gz PIYOHJLSOJDDDX-BDAKNGLRSA-N 1 1 196.250 0.783 10 30 ACEEMO C#CC[C@]([NH3+])(CC(C)C)C(=O)OC 238799782 572436255 /nfs/dbraw/zinc/43/62/55/572436255.db2.gz VTSUKRFZMHMNDB-JTQLQIEISA-N 1 1 183.251 0.926 10 30 ACEEMO C=C[C@H](C)[N@@H+](C)[C@@H](C)CN 307391118 572436770 /nfs/dbraw/zinc/43/67/70/572436770.db2.gz VIXIJXIJUFUFOI-YUMQZZPRSA-N 1 1 142.246 0.840 10 30 ACEEMO C=C[C@H](C)[N@H+](C)[C@@H](C)CN 307391118 572436776 /nfs/dbraw/zinc/43/67/76/572436776.db2.gz VIXIJXIJUFUFOI-YUMQZZPRSA-N 1 1 142.246 0.840 10 30 ACEEMO C#C[C@@H](CC)N(C)C1CC([NH3+])C1 307344284 572437816 /nfs/dbraw/zinc/43/78/16/572437816.db2.gz JVDYWWYZKWNPGM-KYHHOPLUSA-N 1 1 166.268 0.820 10 30 ACEEMO C=C(COC)[C@@]1(O)CC[N@@H+](C)C1 307377588 572437952 /nfs/dbraw/zinc/43/79/52/572437952.db2.gz CDRGMBORURANDP-SECBINFHSA-N 1 1 171.240 0.256 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2C[NH+](C)CC[C@@H]21 307359745 572440140 /nfs/dbraw/zinc/44/01/40/572440140.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO COC(=O)c1[nH]ccc1[C@H]([NH3+])CC#N 238802259 572438534 /nfs/dbraw/zinc/43/85/34/572438534.db2.gz YDDCJJWOWRDHPK-SSDOTTSWSA-N 1 1 193.206 0.715 10 30 ACEEMO C[C@H](C#N)NC[C@@H]1CCC[N@@H+](C)C1 44536176 572438546 /nfs/dbraw/zinc/43/85/46/572438546.db2.gz URJPLGQQUPJVHU-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO C=C(C)CNCC(C)(C)[NH3+] 307349328 572438590 /nfs/dbraw/zinc/43/85/90/572438590.db2.gz YVUZXVSNCHBYLE-UHFFFAOYSA-N 1 1 142.246 0.889 10 30 ACEEMO C=C(C)C[NH2+]CC(C)(C)N 307349328 572438594 /nfs/dbraw/zinc/43/85/94/572438594.db2.gz YVUZXVSNCHBYLE-UHFFFAOYSA-N 1 1 142.246 0.889 10 30 ACEEMO C=C(Cl)C[N@H+]1CC[C@@](O)(CO)C1 307315115 572439186 /nfs/dbraw/zinc/43/91/86/572439186.db2.gz LVJAVSNKZCATAD-QMMMGPOBSA-N 1 1 191.658 0.168 10 30 ACEEMO C=C(Cl)C[N@@H+]1CC[C@@](O)(CO)C1 307315115 572439190 /nfs/dbraw/zinc/43/91/90/572439190.db2.gz LVJAVSNKZCATAD-QMMMGPOBSA-N 1 1 191.658 0.168 10 30 ACEEMO C[N@H+]1CCC[C@H](CNCC#N)C1 44537062 572439417 /nfs/dbraw/zinc/43/94/17/572439417.db2.gz MVJHRXDPDWRDMZ-SECBINFHSA-N 1 1 167.256 0.441 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCCC[C@@H]1C(N)=O 307332291 572439469 /nfs/dbraw/zinc/43/94/69/572439469.db2.gz PTCZUPGXIFIZDV-DTWKUNHWSA-N 1 1 182.267 0.901 10 30 ACEEMO C[N@H+]1CCC[C@@H](CNCC#N)C1 44537063 572439481 /nfs/dbraw/zinc/43/94/81/572439481.db2.gz MVJHRXDPDWRDMZ-VIFPVBQESA-N 1 1 167.256 0.441 10 30 ACEEMO C[C@H](C#N)NC[C@H]1CCC[N@@H+](C)C1 44536179 572441224 /nfs/dbraw/zinc/44/12/24/572441224.db2.gz URJPLGQQUPJVHU-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO COC(=O)c1[nH]ccc1[C@@H]([NH3+])CC#N 238802235 572439641 /nfs/dbraw/zinc/43/96/41/572439641.db2.gz YDDCJJWOWRDHPK-ZETCQYMHSA-N 1 1 193.206 0.715 10 30 ACEEMO C#CC[N@@H+]1CCOCC[C@H]1C 307358834 572440058 /nfs/dbraw/zinc/44/00/58/572440058.db2.gz ZQHXEHWZDQBLOY-SECBINFHSA-N 1 1 153.225 0.730 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@H+](C)CC[C@@H]21 307359745 572440143 /nfs/dbraw/zinc/44/01/43/572440143.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@@H+](C)CC[C@@H]21 307359745 572440146 /nfs/dbraw/zinc/44/01/46/572440146.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C=C(C)C[N@@H+](CC)C[C@@H]1COCCN1 83874228 572440423 /nfs/dbraw/zinc/44/04/23/572440423.db2.gz MPXWURNFNJKWES-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)CN(CC)C[C@@H]1COCC[NH2+]1 83874228 572440426 /nfs/dbraw/zinc/44/04/26/572440426.db2.gz MPXWURNFNJKWES-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C#CC[N@@H+]1CCC[C@]1(CC)CO 307386897 572441081 /nfs/dbraw/zinc/44/10/81/572441081.db2.gz BRWOGZFDCSKZJC-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C=C(C)C[N@@H+](CC)C[C@H]1COCCN1 83874230 572441615 /nfs/dbraw/zinc/44/16/15/572441615.db2.gz MPXWURNFNJKWES-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)CN(CC)C[C@H]1COCC[NH2+]1 83874230 572441619 /nfs/dbraw/zinc/44/16/19/572441619.db2.gz MPXWURNFNJKWES-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C[C@H](CC#N)N1CCC(C[NH3+])CC1 44514524 572441835 /nfs/dbraw/zinc/44/18/35/572441835.db2.gz FDKNEHDCNDQNIP-SECBINFHSA-N 1 1 181.283 0.959 10 30 ACEEMO C#CC[NH+]1CCN(C/C=C/Cl)CC1 307362850 572442132 /nfs/dbraw/zinc/44/21/32/572442132.db2.gz GRVKSZSGHXFCGK-ONEGZZNKSA-N 1 1 198.697 0.990 10 30 ACEEMO C=CCC[N@H+]1CCC[C@](O)(CN)C1 238805319 572442307 /nfs/dbraw/zinc/44/23/07/572442307.db2.gz PKQNUWQLWBBDHM-JTQLQIEISA-N 1 1 184.283 0.348 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@](O)(CN)C1 238805319 572442311 /nfs/dbraw/zinc/44/23/11/572442311.db2.gz PKQNUWQLWBBDHM-JTQLQIEISA-N 1 1 184.283 0.348 10 30 ACEEMO C[N@@H+](CC1(C/C(N)=N/O)CC1)C1CC1 83855716 572442936 /nfs/dbraw/zinc/44/29/36/572442936.db2.gz OVQZPIHTBLQFTA-UHFFFAOYSA-N 1 1 197.282 0.997 10 30 ACEEMO C=CCCC[N@H+]1CCC[C@](O)(CN)C1 238805321 572443380 /nfs/dbraw/zinc/44/33/80/572443380.db2.gz MBLNGUVMXRGQMZ-NSHDSACASA-N 1 1 198.310 0.738 10 30 ACEEMO C=CCCC[N@@H+]1CCC[C@](O)(CN)C1 238805321 572443385 /nfs/dbraw/zinc/44/33/85/572443385.db2.gz MBLNGUVMXRGQMZ-NSHDSACASA-N 1 1 198.310 0.738 10 30 ACEEMO CC#C[C@@]1(O)CCC[N@@H+](C)CC1 307391254 572443687 /nfs/dbraw/zinc/44/36/87/572443687.db2.gz VQGCCEUCVCTVNO-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C#CCCC[N@@H+]1CCC[S@@](=O)CC1 307358901 572443981 /nfs/dbraw/zinc/44/39/81/572443981.db2.gz ZSKPRIMUNCKDIA-CYBMUJFWSA-N 1 1 199.319 0.854 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](F)C[C@H]1CO 307386295 572444186 /nfs/dbraw/zinc/44/41/86/572444186.db2.gz AOYNLYXRSXMPMB-BDAKNGLRSA-N 1 1 171.215 0.414 10 30 ACEEMO C=CCO[NH+]=C1CCCN1 307395903 572445036 /nfs/dbraw/zinc/44/50/36/572445036.db2.gz AJUOFKNQNBILCB-UHFFFAOYSA-N 1 1 140.186 0.886 10 30 ACEEMO N#CCC1(CN2CC[C@@H](C[NH3+])C2)CC1 83854903 572445181 /nfs/dbraw/zinc/44/51/81/572445181.db2.gz WBPAPLLPQLEBNJ-JTQLQIEISA-N 1 1 193.294 0.961 10 30 ACEEMO C#C[C@H](CC)N(C)C1CC([NH3+])C1 307344283 572445228 /nfs/dbraw/zinc/44/52/28/572445228.db2.gz JVDYWWYZKWNPGM-HWOCKDDLSA-N 1 1 166.268 0.820 10 30 ACEEMO N#CCC1(CN2CC[C@H](C[NH3+])C2)CC1 83854904 572445883 /nfs/dbraw/zinc/44/58/83/572445883.db2.gz WBPAPLLPQLEBNJ-SNVBAGLBSA-N 1 1 193.294 0.961 10 30 ACEEMO CC[N@@H+](C)CC1(C/C(N)=N/O)CC1 83855713 572445896 /nfs/dbraw/zinc/44/58/96/572445896.db2.gz QCGGSRYVLGSEQJ-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO C=CC[C@@H](N)C[NH2+]CC 307352288 572446370 /nfs/dbraw/zinc/44/63/70/572446370.db2.gz VEFBTGPOSBVJKJ-SSDOTTSWSA-N 1 1 128.219 0.499 10 30 ACEEMO CC[NH+](CC)C[C@@](N)(C#N)C1CC1 68898385 572446769 /nfs/dbraw/zinc/44/67/69/572446769.db2.gz VTBCCHGKGUJXNL-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CC[NH+](CC)C[C@](N)(C#N)C1CC1 68898393 572446897 /nfs/dbraw/zinc/44/68/97/572446897.db2.gz VTBCCHGKGUJXNL-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO C/C=[NH+]/C[C@H](O)COCCC 238242149 572448427 /nfs/dbraw/zinc/44/84/27/572448427.db2.gz LIIISKUERUBRJD-DHFUWRPHSA-N 1 1 159.229 0.865 10 30 ACEEMO C[C@H](C#N)NC[C@H]1CCCC[N@H+]1C 44562859 572448822 /nfs/dbraw/zinc/44/88/22/572448822.db2.gz SJLMKQLFBKRGPB-NXEZZACHSA-N 1 1 181.283 0.972 10 30 ACEEMO CCC[N@H+](C)C[C@@](N)(C#N)C1CC1 68899061 572448929 /nfs/dbraw/zinc/44/89/29/572448929.db2.gz YFWFMVCELZQPLW-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CCC[N@@H+](C)C[C@@](N)(C#N)C1CC1 68899061 572448939 /nfs/dbraw/zinc/44/89/39/572448939.db2.gz YFWFMVCELZQPLW-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H](C#N)NC[C@@H]1CCCC[N@H+]1C 44562857 572450010 /nfs/dbraw/zinc/45/00/10/572450010.db2.gz SJLMKQLFBKRGPB-ZJUUUORDSA-N 1 1 181.283 0.972 10 30 ACEEMO C=C[C@@H](O)[C@H]1C[N@@H+](C(C)C)CCO1 307388157 572451084 /nfs/dbraw/zinc/45/10/84/572451084.db2.gz NRRQGGYWEKLZFD-NXEZZACHSA-N 1 1 185.267 0.643 10 30 ACEEMO CC#C[C@]1(O)CCC[N@@H+](C)CC1 307391253 572452891 /nfs/dbraw/zinc/45/28/91/572452891.db2.gz VQGCCEUCVCTVNO-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@]1(CC)CO 307386896 572453040 /nfs/dbraw/zinc/45/30/40/572453040.db2.gz BRWOGZFDCSKZJC-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)[C@H](C)CN 307391115 572454440 /nfs/dbraw/zinc/45/44/40/572454440.db2.gz VIXIJXIJUFUFOI-HTQZYQBOSA-N 1 1 142.246 0.840 10 30 ACEEMO C=C[C@@H](C)[N@H+](C)[C@H](C)CN 307391115 572454442 /nfs/dbraw/zinc/45/44/42/572454442.db2.gz VIXIJXIJUFUFOI-HTQZYQBOSA-N 1 1 142.246 0.840 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC(=O)N(C)[C@H](C)C1 307378328 572455019 /nfs/dbraw/zinc/45/50/19/572455019.db2.gz CTGCYRSAWGBWDH-DTWKUNHWSA-N 1 1 182.267 0.723 10 30 ACEEMO C=C[C@H](C)[N@@H+]1CC(=O)N(C)[C@H](C)C1 307378328 572455024 /nfs/dbraw/zinc/45/50/24/572455024.db2.gz CTGCYRSAWGBWDH-DTWKUNHWSA-N 1 1 182.267 0.723 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CSC[C@@H]1C 308027803 572455832 /nfs/dbraw/zinc/45/58/32/572455832.db2.gz XWGBITSUORVZGB-IUCAKERBSA-N 1 1 186.324 0.842 10 30 ACEEMO C=CC[NH2+][C@]1(CN)CSC[C@H]1C 308027804 572456542 /nfs/dbraw/zinc/45/65/42/572456542.db2.gz XWGBITSUORVZGB-RKDXNWHRSA-N 1 1 186.324 0.842 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CSC[C@H]1C 308027801 572456821 /nfs/dbraw/zinc/45/68/21/572456821.db2.gz XWGBITSUORVZGB-BDAKNGLRSA-N 1 1 186.324 0.842 10 30 ACEEMO C=CC[NH2+][C@]1(CN)CSC[C@@H]1C 308027802 572458121 /nfs/dbraw/zinc/45/81/21/572458121.db2.gz XWGBITSUORVZGB-DTWKUNHWSA-N 1 1 186.324 0.842 10 30 ACEEMO CC[N@@H+](CC=O)CC1CC1 68947494 572458169 /nfs/dbraw/zinc/45/81/69/572458169.db2.gz LVHQRLGHHMDQGE-UHFFFAOYSA-N 1 1 141.214 0.917 10 30 ACEEMO CCOC(=O)[C@@H]([NH3+])[C@@H](S)C(C)C 238252102 572458562 /nfs/dbraw/zinc/45/85/62/572458562.db2.gz LSVBJNZHVFFUCD-BQBZGAKWSA-N 1 1 191.296 0.831 10 30 ACEEMO C#C[C@H](CC)N1CC[NH+](C)CC1 307345390 572458841 /nfs/dbraw/zinc/45/88/41/572458841.db2.gz AWAVHPGTCVXNMV-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](F)C[C@H]1CO 307386297 572458886 /nfs/dbraw/zinc/45/88/86/572458886.db2.gz AOYNLYXRSXMPMB-IUCAKERBSA-N 1 1 171.215 0.414 10 30 ACEEMO C[C@H](/C(N)=N/O)[N@@H+](C)CCC1CC1 83926842 572459705 /nfs/dbraw/zinc/45/97/05/572459705.db2.gz JZBXKBXUIRDRPZ-SSDOTTSWSA-N 1 1 185.271 0.853 10 30 ACEEMO CCOC(=O)[C@H]([NH3+])[C@@H](S)C(C)C 238254488 572459927 /nfs/dbraw/zinc/45/99/27/572459927.db2.gz LSVBJNZHVFFUCD-RQJHMYQMSA-N 1 1 191.296 0.831 10 30 ACEEMO CN(C)C[C@@H]([NH3+])C#Cc1ccccc1 307339724 572460113 /nfs/dbraw/zinc/46/01/13/572460113.db2.gz IKLXRAOBYOGNLV-LBPRGKRZSA-N 1 1 188.274 0.927 10 30 ACEEMO N/C(=N/O)[C@@H]1CCC[N@H+]1CCC1CC1 83926848 572460214 /nfs/dbraw/zinc/46/02/14/572460214.db2.gz KJFRCXBLSDRROD-VIFPVBQESA-N 1 1 197.282 0.997 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)CCC1CC1 83926841 572460224 /nfs/dbraw/zinc/46/02/24/572460224.db2.gz JZBXKBXUIRDRPZ-ZETCQYMHSA-N 1 1 185.271 0.853 10 30 ACEEMO CC[N@@H+](CCC1CC1)C/C(N)=N/O 83926839 572461221 /nfs/dbraw/zinc/46/12/21/572461221.db2.gz GYTJLSWRSMLCOC-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO C[N@@H+](CCC1CC1)C/C(N)=N/O 83926838 572461402 /nfs/dbraw/zinc/46/14/02/572461402.db2.gz QWDOSYZSQGSNRV-UHFFFAOYSA-N 1 1 171.244 0.465 10 30 ACEEMO C[N@H+](CC/C(N)=N/O)CCC1CC1 83926829 572461668 /nfs/dbraw/zinc/46/16/68/572461668.db2.gz BJEVPKMBGQHKGV-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCCC[C@H]1C(N)=O 307332282 572461836 /nfs/dbraw/zinc/46/18/36/572461836.db2.gz PTCZUPGXIFIZDV-BDAKNGLRSA-N 1 1 182.267 0.901 10 30 ACEEMO CCOC(=O)[C@H]([NH3+])[C@H](S)C(C)C 238254727 572462598 /nfs/dbraw/zinc/46/25/98/572462598.db2.gz LSVBJNZHVFFUCD-RNFRBKRXSA-N 1 1 191.296 0.831 10 30 ACEEMO N/C(=N/O)[C@H]1CCC[N@H+]1CCC1CC1 83926847 572462654 /nfs/dbraw/zinc/46/26/54/572462654.db2.gz KJFRCXBLSDRROD-SECBINFHSA-N 1 1 197.282 0.997 10 30 ACEEMO CN(C)/C=C/C#CC(C)(C)[NH3+] 307359485 572463801 /nfs/dbraw/zinc/46/38/01/572463801.db2.gz FHBJHVFUQHHBQZ-SOFGYWHQSA-N 1 1 152.241 0.802 10 30 ACEEMO C#CC[N@H+]1[C@@H](C)C[C@H](O)C[C@H]1C 307324825 572464915 /nfs/dbraw/zinc/46/49/15/572464915.db2.gz KXMWIFPFQABBCG-ILWJIGKKSA-N 1 1 167.252 0.853 10 30 ACEEMO C#C[C@H](C)[NH2+][C@@]1(CN)CC[C@H]1C 307314195 572465166 /nfs/dbraw/zinc/46/51/66/572465166.db2.gz VAMBSWVEEOURLW-KXUCPTDWSA-N 1 1 166.268 0.725 10 30 ACEEMO C[C@@H](CC#N)[NH2+]CCc1ncn(C)n1 87399038 572465343 /nfs/dbraw/zinc/46/53/43/572465343.db2.gz ODVISPKAXZCOBZ-QMMMGPOBSA-N 1 1 193.254 0.249 10 30 ACEEMO C[C@H](CC#N)[NH2+]CCc1ncn(C)n1 87399039 572465919 /nfs/dbraw/zinc/46/59/19/572465919.db2.gz ODVISPKAXZCOBZ-MRVPVSSYSA-N 1 1 193.254 0.249 10 30 ACEEMO CO[C@H]1CC[N@@H+](CC[C@H]2CO2)C1 308035963 572466307 /nfs/dbraw/zinc/46/63/07/572466307.db2.gz KNBWXEYXGHXGCO-IUCAKERBSA-N 1 1 171.240 0.496 10 30 ACEEMO CO[C@H]1CC[N@@H+](CC[C@@H]2CO2)C1 308035962 572466903 /nfs/dbraw/zinc/46/69/03/572466903.db2.gz KNBWXEYXGHXGCO-DTWKUNHWSA-N 1 1 171.240 0.496 10 30 ACEEMO CC#CC[N@@H+](C)C[C@@H]1CCOCO1 307363536 572467300 /nfs/dbraw/zinc/46/73/00/572467300.db2.gz HRSUHTXROHILJZ-JTQLQIEISA-N 1 1 183.251 0.705 10 30 ACEEMO C[N@@H+](CCOCC1CC1)C[C@@H]1CO1 87399404 572467331 /nfs/dbraw/zinc/46/73/31/572467331.db2.gz PABBAFZHYZNNNU-SNVBAGLBSA-N 1 1 185.267 0.744 10 30 ACEEMO COC(=O)[C@H]1C[N@H+](CCC#N)C[C@H]1C 87400438 572468967 /nfs/dbraw/zinc/46/89/67/572468967.db2.gz XWWUGGSFNKTARP-BDAKNGLRSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@H]1C[N@@H+](CCC#N)C[C@H]1C 87400438 572468968 /nfs/dbraw/zinc/46/89/68/572468968.db2.gz XWWUGGSFNKTARP-BDAKNGLRSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@H]1C[N@H+](CCC#N)C[C@@H]1C 87400439 572469258 /nfs/dbraw/zinc/46/92/58/572469258.db2.gz XWWUGGSFNKTARP-IUCAKERBSA-N 1 1 196.250 0.641 10 30 ACEEMO C=C1CC[N@@H+]2CC[C@@H](O)[C@]12C 307318802 572469134 /nfs/dbraw/zinc/46/91/34/572469134.db2.gz MQFZUSMHASHAOV-BDAKNGLRSA-N 1 1 153.225 0.772 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CC[C@@H]2CO2)C1 308035964 572469154 /nfs/dbraw/zinc/46/91/54/572469154.db2.gz KNBWXEYXGHXGCO-RKDXNWHRSA-N 1 1 171.240 0.496 10 30 ACEEMO COC(=O)[C@H]1C[N@@H+](CCC#N)C[C@@H]1C 87400439 572469261 /nfs/dbraw/zinc/46/92/61/572469261.db2.gz XWWUGGSFNKTARP-IUCAKERBSA-N 1 1 196.250 0.641 10 30 ACEEMO C#CCC[N@H+]1CCC[S@@](=O)CC1 307315147 572470651 /nfs/dbraw/zinc/47/06/51/572470651.db2.gz LZIIMBDQOBBVHW-GFCCVEGCSA-N 1 1 185.292 0.464 10 30 ACEEMO C#CCC[N@@H+]1CCC[S@@](=O)CC1 307315147 572470654 /nfs/dbraw/zinc/47/06/54/572470654.db2.gz LZIIMBDQOBBVHW-GFCCVEGCSA-N 1 1 185.292 0.464 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC(=O)N(C)[C@@H](C)C1 307378333 572470674 /nfs/dbraw/zinc/47/06/74/572470674.db2.gz CTGCYRSAWGBWDH-IUCAKERBSA-N 1 1 182.267 0.723 10 30 ACEEMO C=C[C@H](C)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 307378333 572470678 /nfs/dbraw/zinc/47/06/78/572470678.db2.gz CTGCYRSAWGBWDH-IUCAKERBSA-N 1 1 182.267 0.723 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CC[C@@](C)(C(N)=O)C1 235070506 572470709 /nfs/dbraw/zinc/47/07/09/572470709.db2.gz VKQYHKASXAFHON-WCBMZHEXSA-N 1 1 195.266 0.486 10 30 ACEEMO C#CCCC[N@@H+]1CCOC[C@H](O)C1 307372898 572470949 /nfs/dbraw/zinc/47/09/49/572470949.db2.gz RMYDHGACKVWIKN-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO CCC[C@]([NH3+])(CCC#N)C(=O)OC 238258193 572471108 /nfs/dbraw/zinc/47/11/08/572471108.db2.gz PAQFHECJTXQVSV-VIFPVBQESA-N 1 1 184.239 0.961 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCCC[C@@H]1C(N)=O 307332305 572471250 /nfs/dbraw/zinc/47/12/50/572471250.db2.gz PTCZUPGXIFIZDV-RKDXNWHRSA-N 1 1 182.267 0.901 10 30 ACEEMO CC(C)OC(=O)[C@H]([NH3+])C(C)(C)S 34049803 572471772 /nfs/dbraw/zinc/47/17/72/572471772.db2.gz LJYGVYBDOQCIMK-LURJTMIESA-N 1 1 191.296 0.974 10 30 ACEEMO C=CC[NH2+]Cc1ncnn1CCC 83977228 572472686 /nfs/dbraw/zinc/47/26/86/572472686.db2.gz HLHNFUBUULQXRW-UHFFFAOYSA-N 1 1 180.255 0.964 10 30 ACEEMO C#C[C@H]([NH2+][C@@H](C)CN)C(C)C 300925606 572473024 /nfs/dbraw/zinc/47/30/24/572473024.db2.gz NGAIADFAYCWHNE-IUCAKERBSA-N 1 1 154.257 0.581 10 30 ACEEMO CCC[N@H+]1CCC(N=N)C1 319142436 572473701 /nfs/dbraw/zinc/47/37/01/572473701.db2.gz UNLPKKQHJFAZQU-UHFFFAOYSA-N 1 1 141.218 0.417 10 30 ACEEMO C#CCO[C@H](C)Cc1[nH]cc[nH+]1 308040316 572476690 /nfs/dbraw/zinc/47/66/90/572476690.db2.gz NAQHTMUWOYNTTB-MRVPVSSYSA-N 1 1 164.208 0.991 10 30 ACEEMO C#CCC[NH2+]Cc1ncnn1C(C)C 83978250 572474277 /nfs/dbraw/zinc/47/42/77/572474277.db2.gz SXCKZYKQCMEBMK-UHFFFAOYSA-N 1 1 192.266 0.972 10 30 ACEEMO C#CCN1CC[C@H]2C[N@H+](C)CC[C@H]21 307359756 572474702 /nfs/dbraw/zinc/47/47/02/572474702.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@H]2C[N@@H+](C)CC[C@H]21 307359756 572474705 /nfs/dbraw/zinc/47/47/05/572474705.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@H]1CC[NH3+] 141413535 572478482 /nfs/dbraw/zinc/47/84/82/572478482.db2.gz METCXACHJQLIRB-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](F)C[C@@H]1CO 307386296 572475921 /nfs/dbraw/zinc/47/59/21/572475921.db2.gz AOYNLYXRSXMPMB-DTWKUNHWSA-N 1 1 171.215 0.414 10 30 ACEEMO C=CC[N@@H+]1CCC[C@H]1CC[NH3+] 141413346 572478508 /nfs/dbraw/zinc/47/85/08/572478508.db2.gz METCXACHJQLIRB-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C#CCO[C@@H](C)Cc1[nH]cc[nH+]1 308040317 572475956 /nfs/dbraw/zinc/47/59/56/572475956.db2.gz NAQHTMUWOYNTTB-QMMMGPOBSA-N 1 1 164.208 0.991 10 30 ACEEMO CC#CC[N@@H+](C)C[C@H]1CCOCO1 307363537 572476056 /nfs/dbraw/zinc/47/60/56/572476056.db2.gz HRSUHTXROHILJZ-SNVBAGLBSA-N 1 1 183.251 0.705 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@H+](C)CC[C@H]21 307359739 572476463 /nfs/dbraw/zinc/47/64/63/572476463.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@@H+](C)CC[C@H]21 307359739 572476467 /nfs/dbraw/zinc/47/64/67/572476467.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C=CCC(=O)[C@@H]1C[N@@H+]2CCCN1CC2 307335075 572477108 /nfs/dbraw/zinc/47/71/08/572477108.db2.gz GFKJEZNQWVZVBZ-JTQLQIEISA-N 1 1 194.278 0.522 10 30 ACEEMO C[C@H](C#N)N[C@@H]1CC[N@H+](C2CC2)C1 44721174 572477410 /nfs/dbraw/zinc/47/74/10/572477410.db2.gz FWGPAZXRMKVDIL-RKDXNWHRSA-N 1 1 179.267 0.725 10 30 ACEEMO C=CC[C@H](N)C[NH2+]CC 307352289 572477861 /nfs/dbraw/zinc/47/78/61/572477861.db2.gz VEFBTGPOSBVJKJ-ZETCQYMHSA-N 1 1 128.219 0.499 10 30 ACEEMO C=C[C@H](O)[C@@H]1C[N@@H+](C(C)C)CCO1 307388158 572478028 /nfs/dbraw/zinc/47/80/28/572478028.db2.gz NRRQGGYWEKLZFD-UWVGGRQHSA-N 1 1 185.267 0.643 10 30 ACEEMO C#CCCC[N@@H+]1CCC[S@](=O)CC1 307358903 572478086 /nfs/dbraw/zinc/47/80/86/572478086.db2.gz ZSKPRIMUNCKDIA-ZDUSSCGKSA-N 1 1 199.319 0.854 10 30 ACEEMO C[C@H](C#N)N[C@H]1CC[N@H+](C2CC2)C1 44721180 572478110 /nfs/dbraw/zinc/47/81/10/572478110.db2.gz FWGPAZXRMKVDIL-BDAKNGLRSA-N 1 1 179.267 0.725 10 30 ACEEMO C#CCC[N@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 87416533 572478158 /nfs/dbraw/zinc/47/81/58/572478158.db2.gz RPLMETXGOGMDJZ-UWVGGRQHSA-N 1 1 195.262 0.751 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](C)[C@@H](C(=O)OC)C1 87416532 572478246 /nfs/dbraw/zinc/47/82/46/572478246.db2.gz RPLMETXGOGMDJZ-ZJUUUORDSA-N 1 1 195.262 0.751 10 30 ACEEMO COC(=O)[C@H]1CC[N@H+](C[C@H](C)C#N)C1 87417199 572478319 /nfs/dbraw/zinc/47/83/19/572478319.db2.gz UJRFHUYVVHLBBD-BDAKNGLRSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@H]1CC[N@@H+](C[C@H](C)C#N)C1 87417199 572478322 /nfs/dbraw/zinc/47/83/22/572478322.db2.gz UJRFHUYVVHLBBD-BDAKNGLRSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@H]1CC[N@H+](C[C@@H](C)C#N)C1 87417200 572478404 /nfs/dbraw/zinc/47/84/04/572478404.db2.gz UJRFHUYVVHLBBD-IUCAKERBSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@H]1CC[N@@H+](C[C@@H](C)C#N)C1 87417200 572478407 /nfs/dbraw/zinc/47/84/07/572478407.db2.gz UJRFHUYVVHLBBD-IUCAKERBSA-N 1 1 196.250 0.641 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](C(=O)OC)C1 87417004 572478452 /nfs/dbraw/zinc/47/84/52/572478452.db2.gz MALDCZUMWKRUGT-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](F)C[C@@H]1CO 307386298 572478703 /nfs/dbraw/zinc/47/87/03/572478703.db2.gz AOYNLYXRSXMPMB-RKDXNWHRSA-N 1 1 171.215 0.414 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](C(=O)OC)C1 87417003 572478832 /nfs/dbraw/zinc/47/88/32/572478832.db2.gz MALDCZUMWKRUGT-SECBINFHSA-N 1 1 181.235 0.505 10 30 ACEEMO C#CC[N@@H+]1CCOCC[C@@H]1C 307358835 572479832 /nfs/dbraw/zinc/47/98/32/572479832.db2.gz ZQHXEHWZDQBLOY-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO CC[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](C)C1 44824895 572481557 /nfs/dbraw/zinc/48/15/57/572481557.db2.gz YWRYVANUMROGBB-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO CC[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](C)C1 44824893 572481604 /nfs/dbraw/zinc/48/16/04/572481604.db2.gz YWRYVANUMROGBB-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO C=CCC[N@H+](C)CC1OCCO1 307308450 572481751 /nfs/dbraw/zinc/48/17/51/572481751.db2.gz ADXUECXFLVQCKO-UHFFFAOYSA-N 1 1 171.240 0.867 10 30 ACEEMO CC[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](C)C1 44824894 572481810 /nfs/dbraw/zinc/48/18/10/572481810.db2.gz YWRYVANUMROGBB-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)[C@@H](C)CN 307391117 572481952 /nfs/dbraw/zinc/48/19/52/572481952.db2.gz VIXIJXIJUFUFOI-SFYZADRCSA-N 1 1 142.246 0.840 10 30 ACEEMO C=C[C@@H](C)[N@H+](C)[C@@H](C)CN 307391117 572481955 /nfs/dbraw/zinc/48/19/55/572481955.db2.gz VIXIJXIJUFUFOI-SFYZADRCSA-N 1 1 142.246 0.840 10 30 ACEEMO CC#CC[NH2+][C@]1(CN)CCOC[C@H]1C 300936234 572482288 /nfs/dbraw/zinc/48/22/88/572482288.db2.gz DHTOXZQACMTGNG-MNOVXSKESA-N 1 1 196.294 0.353 10 30 ACEEMO C[N@@H+]1CC[C@@]2(CCNC[C@H]2C#N)C1 250560991 572482369 /nfs/dbraw/zinc/48/23/69/572482369.db2.gz CLIKFVSUHFVECW-ZJUUUORDSA-N 1 1 179.267 0.441 10 30 ACEEMO C[N@H+]1CC[C@@]2(CCNC[C@H]2C#N)C1 250560991 572482371 /nfs/dbraw/zinc/48/23/71/572482371.db2.gz CLIKFVSUHFVECW-ZJUUUORDSA-N 1 1 179.267 0.441 10 30 ACEEMO CC[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](C)C1 44824892 572483091 /nfs/dbraw/zinc/48/30/91/572483091.db2.gz YWRYVANUMROGBB-DTWKUNHWSA-N 1 1 195.266 0.356 10 30 ACEEMO C=CCC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 307431934 572484762 /nfs/dbraw/zinc/48/47/62/572484762.db2.gz LZEWUUSCSGUTQR-VXNVDRBHSA-N 1 1 169.224 0.509 10 30 ACEEMO C=C[C@H](C)[NH2+][C@H](C)[C@@H](C)N 307434823 572485240 /nfs/dbraw/zinc/48/52/40/572485240.db2.gz PJDORNHDLONKKA-XLPZGREQSA-N 1 1 142.246 0.886 10 30 ACEEMO C=C[C@H](C)N[C@H](C)[C@@H](C)[NH3+] 307434823 572485243 /nfs/dbraw/zinc/48/52/43/572485243.db2.gz PJDORNHDLONKKA-XLPZGREQSA-N 1 1 142.246 0.886 10 30 ACEEMO C#CCC[NH+]1C[C@@H](C)S(=O)[C@H](C)C1 307457935 572485981 /nfs/dbraw/zinc/48/59/81/572485981.db2.gz GOLWRSCYCKWWSD-NXEZZACHSA-N 1 1 199.319 0.851 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)[C@@H]1CCN(C)C1=O 307458879 572486518 /nfs/dbraw/zinc/48/65/18/572486518.db2.gz AAFAWUKNIAMMJF-RKDXNWHRSA-N 1 1 182.267 0.723 10 30 ACEEMO CCN1CC[N@H+](C)C[C@H]1CC#N 250356020 572487107 /nfs/dbraw/zinc/48/71/07/572487107.db2.gz SEOLHWQITYKRIE-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO CCN1CC[N@@H+](C)C[C@H]1CC#N 250356020 572487110 /nfs/dbraw/zinc/48/71/10/572487110.db2.gz SEOLHWQITYKRIE-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO C#CCCC[N@@H+]1CCOC[C@@H](O)C1 307372897 572487399 /nfs/dbraw/zinc/48/73/99/572487399.db2.gz RMYDHGACKVWIKN-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CC(=O)N(C)[C@@H](C)C1 307378324 572488365 /nfs/dbraw/zinc/48/83/65/572488365.db2.gz CTGCYRSAWGBWDH-BDAKNGLRSA-N 1 1 182.267 0.723 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CC(=O)N(C)[C@@H](C)C1 307378324 572488369 /nfs/dbraw/zinc/48/83/69/572488369.db2.gz CTGCYRSAWGBWDH-BDAKNGLRSA-N 1 1 182.267 0.723 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)[C@H]1CCN(C)C1=O 307458875 572488422 /nfs/dbraw/zinc/48/84/22/572488422.db2.gz AAFAWUKNIAMMJF-BDAKNGLRSA-N 1 1 182.267 0.723 10 30 ACEEMO C#CC(C)(C)[N@@H+](CC)C[C@@H](O)CO 238269292 572489306 /nfs/dbraw/zinc/48/93/06/572489306.db2.gz GXOMNBXKOYNULE-SECBINFHSA-N 1 1 185.267 0.073 10 30 ACEEMO C=CCN1CCCN(C)C[C@@H]1C[NH3+] 250596422 572489736 /nfs/dbraw/zinc/48/97/36/572489736.db2.gz IUVGXQWNZKJJRU-JTQLQIEISA-N 1 1 183.299 0.137 10 30 ACEEMO C=C[C@H](C)[N@@H+]1C[C@H]2COC[C@@H](C1)O2 307458512 572490568 /nfs/dbraw/zinc/49/05/68/572490568.db2.gz AQXYSURDLSCAPY-LPEHRKFASA-N 1 1 183.251 0.661 10 30 ACEEMO C=CCN1CCC[N@H+](C)C[C@@H]1CCO 250609467 572491547 /nfs/dbraw/zinc/49/15/47/572491547.db2.gz MFONAFDMWOSEKH-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=CC[N@H+]1CCCN(C)C[C@@H]1CCO 250609467 572491550 /nfs/dbraw/zinc/49/15/50/572491550.db2.gz MFONAFDMWOSEKH-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=CC[N@@H+]1CCCN(C)C[C@@H]1CCO 250609467 572491555 /nfs/dbraw/zinc/49/15/55/572491555.db2.gz MFONAFDMWOSEKH-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C#CC[N@@H+]1CCS[C@H](C(=O)OC)C1 307416697 572493132 /nfs/dbraw/zinc/49/31/32/572493132.db2.gz VVYDUOJECSSHKM-QMMMGPOBSA-N 1 1 199.275 0.210 10 30 ACEEMO C#CC[N@H+]1CCS[C@H](C(=O)OC)C1 307416697 572493137 /nfs/dbraw/zinc/49/31/37/572493137.db2.gz VVYDUOJECSSHKM-QMMMGPOBSA-N 1 1 199.275 0.210 10 30 ACEEMO CC#CC[N@H+](C)C[C@H]1CNC(=O)O1 307454852 572493197 /nfs/dbraw/zinc/49/31/97/572493197.db2.gz WUOFEXLYLAAYKY-MRVPVSSYSA-N 1 1 182.223 0.050 10 30 ACEEMO CC#CC[N@@H+](C)C[C@H]1CNC(=O)O1 307454852 572493207 /nfs/dbraw/zinc/49/32/07/572493207.db2.gz WUOFEXLYLAAYKY-MRVPVSSYSA-N 1 1 182.223 0.050 10 30 ACEEMO CC[N@@H+]1CCCN(CC[C@H]2CO2)CC1 307774118 572494084 /nfs/dbraw/zinc/49/40/84/572494084.db2.gz MGSMPADZPGXMML-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO CC[N@H+]1CCCN(CC[C@H]2CO2)CC1 307774118 572494089 /nfs/dbraw/zinc/49/40/89/572494089.db2.gz MGSMPADZPGXMML-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO C=C(Cl)C[N@H+]1CC[C@](O)(CO)C1 307315114 572495233 /nfs/dbraw/zinc/49/52/33/572495233.db2.gz LVJAVSNKZCATAD-MRVPVSSYSA-N 1 1 191.658 0.168 10 30 ACEEMO C=C(Cl)C[N@@H+]1CC[C@](O)(CO)C1 307315114 572495235 /nfs/dbraw/zinc/49/52/35/572495235.db2.gz LVJAVSNKZCATAD-MRVPVSSYSA-N 1 1 191.658 0.168 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CC[C@H](N)C#N 62436262 572495276 /nfs/dbraw/zinc/49/52/76/572495276.db2.gz JXJAJIFJGRIPAV-IUCAKERBSA-N 1 1 185.271 0.194 10 30 ACEEMO C#C[C@H](C)[NH2+][C@@]1(CN)CC[C@@H]1C 307314206 572495607 /nfs/dbraw/zinc/49/56/07/572495607.db2.gz VAMBSWVEEOURLW-LPEHRKFASA-N 1 1 166.268 0.725 10 30 ACEEMO CC[C@H](OC)[C@@H](C=O)[NH+](C)C 238271332 572495959 /nfs/dbraw/zinc/49/59/59/572495959.db2.gz NCZMKPZDMQPGRI-SFYZADRCSA-N 1 1 159.229 0.541 10 30 ACEEMO CC(C)[C@H](C)OC(=O)[C@@H]([NH3+])CS 87467602 572496130 /nfs/dbraw/zinc/49/61/30/572496130.db2.gz ATJKNEVXMYCTND-BQBZGAKWSA-N 1 1 191.296 0.831 10 30 ACEEMO C[C@H]1CC[N@@H+](CC[C@H](N)C#N)C1 62435620 572496283 /nfs/dbraw/zinc/49/62/83/572496283.db2.gz MEPCIZQWHRTENR-IUCAKERBSA-N 1 1 167.256 0.569 10 30 ACEEMO C[C@@H]1CC[N@@H+](CC[C@H](N)C#N)C1 62435618 572496320 /nfs/dbraw/zinc/49/63/20/572496320.db2.gz MEPCIZQWHRTENR-BDAKNGLRSA-N 1 1 167.256 0.569 10 30 ACEEMO CC(C)[C@@H](C)OC(=O)[C@H]([NH3+])CS 87467599 572496613 /nfs/dbraw/zinc/49/66/13/572496613.db2.gz ATJKNEVXMYCTND-RNFRBKRXSA-N 1 1 191.296 0.831 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCCOC1COC1 402486355 572496776 /nfs/dbraw/zinc/49/67/76/572496776.db2.gz TZOOORBBABUCIT-JTQLQIEISA-N 1 1 198.266 0.813 10 30 ACEEMO C#CCONC1C[C@@H]2CC[C@H](C1)[N@H+]2C 307334898 572497068 /nfs/dbraw/zinc/49/70/68/572497068.db2.gz DHJHEACJZWDNJE-FGWVZKOKSA-N 1 1 194.278 0.766 10 30 ACEEMO CC(C)[C@H](C)OC(=O)[C@H]([NH3+])CS 87467600 572497115 /nfs/dbraw/zinc/49/71/15/572497115.db2.gz ATJKNEVXMYCTND-NKWVEPMBSA-N 1 1 191.296 0.831 10 30 ACEEMO CC(C)[C@@H](C)OC(=O)[C@@H]([NH3+])CS 87467601 572497168 /nfs/dbraw/zinc/49/71/68/572497168.db2.gz ATJKNEVXMYCTND-RQJHMYQMSA-N 1 1 191.296 0.831 10 30 ACEEMO COCC[N@@H+](CC[C@H](N)C#N)C1CC1 62437105 572497864 /nfs/dbraw/zinc/49/78/64/572497864.db2.gz UVUHOSAYZJGSEU-VIFPVBQESA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@@H]1C[N@@H+](CC[C@H](N)C#N)CCCO1 62439290 572498439 /nfs/dbraw/zinc/49/84/39/572498439.db2.gz KAWRPFKSHWRPCH-ZJUUUORDSA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@H]1C[N@@H+](CC[C@H](N)C#N)CCCO1 62439291 572499142 /nfs/dbraw/zinc/49/91/42/572499142.db2.gz KAWRPFKSHWRPCH-UWVGGRQHSA-N 1 1 197.282 0.338 10 30 ACEEMO CC[C@H](C=O)C[NH+]1CCOCC1 238270590 572499189 /nfs/dbraw/zinc/49/91/89/572499189.db2.gz SITFNPCUKSTKLP-VIFPVBQESA-N 1 1 171.240 0.544 10 30 ACEEMO C#CC[N@@H+]1CCS[C@@H](C(=O)OC)C1 307416696 572499740 /nfs/dbraw/zinc/49/97/40/572499740.db2.gz VVYDUOJECSSHKM-MRVPVSSYSA-N 1 1 199.275 0.210 10 30 ACEEMO C#CC[N@H+]1CCS[C@@H](C(=O)OC)C1 307416696 572499743 /nfs/dbraw/zinc/49/97/43/572499743.db2.gz VVYDUOJECSSHKM-MRVPVSSYSA-N 1 1 199.275 0.210 10 30 ACEEMO O=CCC[N@@H+]1CCCC[C@H]1CCO 62540383 572500176 /nfs/dbraw/zinc/50/01/76/572500176.db2.gz YLDCLPHLCAKXTF-JTQLQIEISA-N 1 1 185.267 0.812 10 30 ACEEMO C[C@@H](CN(C)C)[N@H+]1CCC[C@H](C=O)C1 713974048 572500204 /nfs/dbraw/zinc/50/02/04/572500204.db2.gz XLHREZNEUXOSBG-QWRGUYRKSA-N 1 1 198.310 0.847 10 30 ACEEMO C[C@@H](C[NH+](C)C)N1CCC[C@H](C=O)C1 713974048 572500209 /nfs/dbraw/zinc/50/02/09/572500209.db2.gz XLHREZNEUXOSBG-QWRGUYRKSA-N 1 1 198.310 0.847 10 30 ACEEMO C[N@@H+](CCC=O)CC1CC1 62539077 572500505 /nfs/dbraw/zinc/50/05/05/572500505.db2.gz ZRBLTFGRFQMVAJ-UHFFFAOYSA-N 1 1 141.214 0.917 10 30 ACEEMO C[C@H]1C[N@H+](CCC=O)C[C@@H](C)O1 62538124 572500570 /nfs/dbraw/zinc/50/05/70/572500570.db2.gz CBSVGOCIVOPESL-DTORHVGOSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)C[C@@H](C)O1 62538124 572500572 /nfs/dbraw/zinc/50/05/72/572500572.db2.gz CBSVGOCIVOPESL-DTORHVGOSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@]([NH3+])(C#N)CCCCOC1COC1 402486356 572500670 /nfs/dbraw/zinc/50/06/70/572500670.db2.gz TZOOORBBABUCIT-SNVBAGLBSA-N 1 1 198.266 0.813 10 30 ACEEMO CC(C)[N@@H+](C)CCC=O 62538246 572500791 /nfs/dbraw/zinc/50/07/91/572500791.db2.gz NMMXSPFNQAGJNH-UHFFFAOYSA-N 1 1 129.203 0.916 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)CCCO1 62542049 572501134 /nfs/dbraw/zinc/50/11/34/572501134.db2.gz YRCPNTIUNMXETN-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO Cc1[nH+]ccn1CCNCC#N 308041832 572501141 /nfs/dbraw/zinc/50/11/41/572501141.db2.gz NRDVNOGXSFHDKX-UHFFFAOYSA-N 1 1 164.212 0.305 10 30 ACEEMO C#CCON[C@@H]1C[C@H](C)[N@H+](C)C1 307442154 572501241 /nfs/dbraw/zinc/50/12/41/572501241.db2.gz AMIPQEXNAXFDJN-DTWKUNHWSA-N 1 1 168.240 0.233 10 30 ACEEMO C[C@@H]1C[N@@H+](CCC=O)CCCO1 62542048 572501244 /nfs/dbraw/zinc/50/12/44/572501244.db2.gz YRCPNTIUNMXETN-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@@H+](CCC=O)C1CC1 62538536 572501271 /nfs/dbraw/zinc/50/12/71/572501271.db2.gz TYTIDGHMUYYNEP-UHFFFAOYSA-N 1 1 127.187 0.670 10 30 ACEEMO O=CCC[N@@H+]1CCC[C@H]1CO 62541218 572501285 /nfs/dbraw/zinc/50/12/85/572501285.db2.gz RDADCLLNMDMVFQ-QMMMGPOBSA-N 1 1 157.213 0.032 10 30 ACEEMO CCN1CCC([N@@H+](C)CCC=O)CC1 62539878 572501305 /nfs/dbraw/zinc/50/13/05/572501305.db2.gz GQTMBFPOFUXTQS-UHFFFAOYSA-N 1 1 198.310 0.992 10 30 ACEEMO C[C@@H]1C[NH+](CCC=O)C[C@@H](C)O1 62538131 572501457 /nfs/dbraw/zinc/50/14/57/572501457.db2.gz CBSVGOCIVOPESL-RKDXNWHRSA-N 1 1 171.240 0.685 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H]2CN(C)C[C@H]21 307408269 572501599 /nfs/dbraw/zinc/50/15/99/572501599.db2.gz FWTKATVXGISAIX-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@H]2C[N@@H+](C)C[C@H]21 307408269 572501602 /nfs/dbraw/zinc/50/16/02/572501602.db2.gz FWTKATVXGISAIX-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@H]2C[N@H+](C)C[C@H]21 307408269 572501605 /nfs/dbraw/zinc/50/16/05/572501605.db2.gz FWTKATVXGISAIX-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO CC(C)NC(=O)C[N@H+](C)CCC=O 62541381 572501735 /nfs/dbraw/zinc/50/17/35/572501735.db2.gz LEPNQQPEWPUVKH-UHFFFAOYSA-N 1 1 186.255 0.032 10 30 ACEEMO CC(C)NC(=O)C[N@@H+](C)CCC=O 62541381 572501738 /nfs/dbraw/zinc/50/17/38/572501738.db2.gz LEPNQQPEWPUVKH-UHFFFAOYSA-N 1 1 186.255 0.032 10 30 ACEEMO C=C[C@@H](C)C[N@@H+](C)CCO 307445873 572501834 /nfs/dbraw/zinc/50/18/34/572501834.db2.gz CVZOSCVVINCWIZ-MRVPVSSYSA-N 1 1 143.230 0.733 10 30 ACEEMO COCC[N@@H+](C)CCC=O 62539261 572502115 /nfs/dbraw/zinc/50/21/15/572502115.db2.gz QUZIKPTYHODZNL-UHFFFAOYSA-N 1 1 145.202 0.154 10 30 ACEEMO O=CCC[N@@H+]1CCC[C@@H]1CO 62541216 572502352 /nfs/dbraw/zinc/50/23/52/572502352.db2.gz RDADCLLNMDMVFQ-MRVPVSSYSA-N 1 1 157.213 0.032 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](CO)[C@@H]1CC 307431055 572502578 /nfs/dbraw/zinc/50/25/78/572502578.db2.gz XAMXTSBTWMMLJX-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO Cn1cc(C[N@H+](C)CCC=O)cn1 62541467 572502663 /nfs/dbraw/zinc/50/26/63/572502663.db2.gz NFXRMWSJYCVLAB-UHFFFAOYSA-N 1 1 181.239 0.441 10 30 ACEEMO Cn1cc(C[N@@H+](C)CCC=O)cn1 62541467 572502666 /nfs/dbraw/zinc/50/26/66/572502666.db2.gz NFXRMWSJYCVLAB-UHFFFAOYSA-N 1 1 181.239 0.441 10 30 ACEEMO C[C@@H](CN(C)C)[N@H+]1CCC[C@@H](C=O)C1 713974049 572502680 /nfs/dbraw/zinc/50/26/80/572502680.db2.gz XLHREZNEUXOSBG-WDEREUQCSA-N 1 1 198.310 0.847 10 30 ACEEMO C[C@@H](C[NH+](C)C)N1CCC[C@@H](C=O)C1 713974049 572502684 /nfs/dbraw/zinc/50/26/84/572502684.db2.gz XLHREZNEUXOSBG-WDEREUQCSA-N 1 1 198.310 0.847 10 30 ACEEMO O=CCC[N@@H+]1CCCC[C@@H]1CO 62541402 572502768 /nfs/dbraw/zinc/50/27/68/572502768.db2.gz ZQTSBZOVPXIYJK-SECBINFHSA-N 1 1 171.240 0.422 10 30 ACEEMO C[C@H]1C[NH+](CCC=O)C[C@H](C)O1 62538127 572502861 /nfs/dbraw/zinc/50/28/61/572502861.db2.gz CBSVGOCIVOPESL-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO CN1CCC[C@H]([N@@H+](C)CCC=O)C1 62541982 572502882 /nfs/dbraw/zinc/50/28/82/572502882.db2.gz QQELVAQVEQPZFO-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CN(CCC=O)[C@H]1CCC[N@H+](C)C1 62541982 572502888 /nfs/dbraw/zinc/50/28/88/572502888.db2.gz QQELVAQVEQPZFO-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CN(CCC=O)[C@H]1CCC[N@@H+](C)C1 62541982 572502891 /nfs/dbraw/zinc/50/28/91/572502891.db2.gz QQELVAQVEQPZFO-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CCC[N@@H+](C)CCC=O 62538672 572502910 /nfs/dbraw/zinc/50/29/10/572502910.db2.gz ZELXJWGBXSJJQP-UHFFFAOYSA-N 1 1 129.203 0.917 10 30 ACEEMO CC(C)[N@@H+](CCO)CCC=O 62541694 572503071 /nfs/dbraw/zinc/50/30/71/572503071.db2.gz FTRJCQHSHFUZIT-UHFFFAOYSA-N 1 1 159.229 0.278 10 30 ACEEMO C#CC(=O)N(C)C[C@H]1CC[N@@H+](C)C1 307420561 572503769 /nfs/dbraw/zinc/50/37/69/572503769.db2.gz MDFBDZLLMZOOMD-VIFPVBQESA-N 1 1 180.251 0.030 10 30 ACEEMO C#C/C=C\C[N@@H+](C)CCO 307776667 572503283 /nfs/dbraw/zinc/50/32/83/572503283.db2.gz AKWVIVBDJQTNIP-PLNGDYQASA-N 1 1 139.198 0.100 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CC(C)C)C1 307476287 572503310 /nfs/dbraw/zinc/50/33/10/572503310.db2.gz UTUHEHISTCEFHG-JTQLQIEISA-N 1 1 167.252 0.712 10 30 ACEEMO O=CCC[N@@H+]1CCC[C@H](CO)C1 62540268 572503403 /nfs/dbraw/zinc/50/34/03/572503403.db2.gz STKQQYTZKVGMQJ-VIFPVBQESA-N 1 1 171.240 0.280 10 30 ACEEMO CC[N@@H+](C)CCC=O 62538522 572503664 /nfs/dbraw/zinc/50/36/64/572503664.db2.gz AIRUKGRNWQLYAY-UHFFFAOYSA-N 1 1 115.176 0.527 10 30 ACEEMO CC#CC[NH2+]Cc1cn(C)cn1 307426657 572503714 /nfs/dbraw/zinc/50/37/14/572503714.db2.gz QUJDSQKBVBGXQQ-UHFFFAOYSA-N 1 1 163.224 0.533 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]1COC 307489264 572503929 /nfs/dbraw/zinc/50/39/29/572503929.db2.gz OQSQYBAROBACCI-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO OCCCC/C=[NH+]\CCO 307778711 572504186 /nfs/dbraw/zinc/50/41/86/572504186.db2.gz BSNMTISAPGYANF-YWEYNIOJSA-N 1 1 145.202 0.212 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](OC)C1 307476188 572504350 /nfs/dbraw/zinc/50/43/50/572504350.db2.gz LFIFPZRIBIVZLX-IWSPIJDZSA-N 1 1 171.240 0.252 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](CO)[C@@H]1CC 307431057 572504564 /nfs/dbraw/zinc/50/45/64/572504564.db2.gz XAMXTSBTWMMLJX-ZJUUUORDSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CCN1CCC[N@H+](C)C[C@@H]1CO 250644633 572505171 /nfs/dbraw/zinc/50/51/71/572505171.db2.gz UXVCMLUWTYIPHN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@H+]1CCCN(C)C[C@@H]1CO 250644633 572505178 /nfs/dbraw/zinc/50/51/78/572505178.db2.gz UXVCMLUWTYIPHN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@@H+]1CCCN(C)C[C@@H]1CO 250644633 572505185 /nfs/dbraw/zinc/50/51/85/572505185.db2.gz UXVCMLUWTYIPHN-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=C[C@H](C)C[N@@H+](C)CCO 307445874 572505894 /nfs/dbraw/zinc/50/58/94/572505894.db2.gz CVZOSCVVINCWIZ-QMMMGPOBSA-N 1 1 143.230 0.733 10 30 ACEEMO C[C@H](O)[C@@H](C)[N@@H+](C)[C@@H](C)C=NO 714465362 572506038 /nfs/dbraw/zinc/50/60/38/572506038.db2.gz DLLVRJPEYRVMCM-RNJXMRFFSA-N 1 1 174.244 0.536 10 30 ACEEMO C#CCON[C@H]1C[C@@H](C)[N@H+](C)C1 307442153 572506148 /nfs/dbraw/zinc/50/61/48/572506148.db2.gz AMIPQEXNAXFDJN-BDAKNGLRSA-N 1 1 168.240 0.233 10 30 ACEEMO C=CCNC(=O)[C@H]1CC[N@@H+](C)[C@@H]1C 307455988 572506550 /nfs/dbraw/zinc/50/65/50/572506550.db2.gz XVEFYOSIVDFORX-BDAKNGLRSA-N 1 1 182.267 0.629 10 30 ACEEMO C[C@H](O)[C@@H](C)[N@@H+](C)[C@H](C)C=NO 714465361 572507311 /nfs/dbraw/zinc/50/73/11/572507311.db2.gz DLLVRJPEYRVMCM-PRJMDXOYSA-N 1 1 174.244 0.536 10 30 ACEEMO C[C@H](O)[C@H](C)[N@@H+](C)[C@@H](C)C=NO 714465360 572507330 /nfs/dbraw/zinc/50/73/30/572507330.db2.gz DLLVRJPEYRVMCM-FXQIFTODSA-N 1 1 174.244 0.536 10 30 ACEEMO CC#CC[NH2+][C@]1(CN)CC[C@H]1C 307417131 572507757 /nfs/dbraw/zinc/50/77/57/572507757.db2.gz KNQFLZQEIORFEL-ZJUUUORDSA-N 1 1 166.268 0.727 10 30 ACEEMO C#CCCN(C)CCC[NH2+]C 87472693 572507973 /nfs/dbraw/zinc/50/79/73/572507973.db2.gz QXYQIBRRMICSAS-UHFFFAOYSA-N 1 1 154.257 0.551 10 30 ACEEMO C=C(C[N@@H+](C)CCC[NH2+]C)C(=O)[O-] 87471997 572508260 /nfs/dbraw/zinc/50/82/60/572508260.db2.gz GKQHCENJIOLGOT-UHFFFAOYSA-N 1 1 186.255 0.169 10 30 ACEEMO C=C(C[N@H+](C)CCC[NH2+]C)C(=O)[O-] 87471997 572508263 /nfs/dbraw/zinc/50/82/63/572508263.db2.gz GKQHCENJIOLGOT-UHFFFAOYSA-N 1 1 186.255 0.169 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CC(C)C)C1 307476289 572508462 /nfs/dbraw/zinc/50/84/62/572508462.db2.gz UTUHEHISTCEFHG-SNVBAGLBSA-N 1 1 167.252 0.712 10 30 ACEEMO CC[C@H](O)C[N@@H+](C)[C@H](C)C=NO 714466406 572510400 /nfs/dbraw/zinc/51/04/00/572510400.db2.gz IRSWNAXLYUSFDW-SFYZADRCSA-N 1 1 174.244 0.538 10 30 ACEEMO C[C@H](O)[C@H](C)[N@@H+](C)[C@H](C)C=NO 714465358 572509140 /nfs/dbraw/zinc/50/91/40/572509140.db2.gz DLLVRJPEYRVMCM-CSMHCCOUSA-N 1 1 174.244 0.536 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nnc(C#CC)o1 307416607 572510043 /nfs/dbraw/zinc/51/00/43/572510043.db2.gz NVBCWUCPRTVDLB-SSDOTTSWSA-N 1 1 175.191 0.464 10 30 ACEEMO CC#CC[NH2+][C@@]1(CN)CC[C@H]1C 307417120 572510064 /nfs/dbraw/zinc/51/00/64/572510064.db2.gz KNQFLZQEIORFEL-NXEZZACHSA-N 1 1 166.268 0.727 10 30 ACEEMO CC[C@H](O)C[N@@H+](C)[C@@H](C)C=NO 714466408 572510074 /nfs/dbraw/zinc/51/00/74/572510074.db2.gz IRSWNAXLYUSFDW-YUMQZZPRSA-N 1 1 174.244 0.538 10 30 ACEEMO CC[C@@H](O)C[N@@H+](C)[C@@H](C)C=NO 714466405 572510100 /nfs/dbraw/zinc/51/01/00/572510100.db2.gz IRSWNAXLYUSFDW-JGVFFNPUSA-N 1 1 174.244 0.538 10 30 ACEEMO CC[C@@H](O)C[N@@H+](C)[C@H](C)C=NO 714466403 572510143 /nfs/dbraw/zinc/51/01/43/572510143.db2.gz IRSWNAXLYUSFDW-HTQZYQBOSA-N 1 1 174.244 0.538 10 30 ACEEMO C#CCC[NH+]1C[C@H](C)S(=O)[C@@H](C)C1 307457937 572510683 /nfs/dbraw/zinc/51/06/83/572510683.db2.gz GOLWRSCYCKWWSD-UWVGGRQHSA-N 1 1 199.319 0.851 10 30 ACEEMO C=C1CCC[N@H+](CC(=O)N(C)C)C1 307494455 572511269 /nfs/dbraw/zinc/51/12/69/572511269.db2.gz BFQXWGLRTAFCSI-UHFFFAOYSA-N 1 1 182.267 0.727 10 30 ACEEMO COC(=O)CC[N@H+](C)[C@@H](C)C=O 714467381 572511544 /nfs/dbraw/zinc/51/15/44/572511544.db2.gz MYXQFHHZXUYFDI-ZETCQYMHSA-N 1 1 173.212 0.069 10 30 ACEEMO COC(=O)CC[N@@H+](C)[C@@H](C)C=O 714467381 572511548 /nfs/dbraw/zinc/51/15/48/572511548.db2.gz MYXQFHHZXUYFDI-ZETCQYMHSA-N 1 1 173.212 0.069 10 30 ACEEMO C=C(CC)C[N@@H+]1CCNC[C@@H](O)C1 307489899 572512527 /nfs/dbraw/zinc/51/25/27/572512527.db2.gz XMEBKNIXGKFJLA-SNVBAGLBSA-N 1 1 184.283 0.219 10 30 ACEEMO C=C(CC)C[N@H+]1CCNC[C@@H](O)C1 307489899 572512529 /nfs/dbraw/zinc/51/25/29/572512529.db2.gz XMEBKNIXGKFJLA-SNVBAGLBSA-N 1 1 184.283 0.219 10 30 ACEEMO COC(=O)CC[N@H+](C)[C@H](C)C=O 714467379 572513561 /nfs/dbraw/zinc/51/35/61/572513561.db2.gz MYXQFHHZXUYFDI-SSDOTTSWSA-N 1 1 173.212 0.069 10 30 ACEEMO COC(=O)CC[N@@H+](C)[C@H](C)C=O 714467379 572513564 /nfs/dbraw/zinc/51/35/64/572513564.db2.gz MYXQFHHZXUYFDI-SSDOTTSWSA-N 1 1 173.212 0.069 10 30 ACEEMO CC#CC[NH2+][C@@]1(CN)CC[C@@H]1C 307417127 572513606 /nfs/dbraw/zinc/51/36/06/572513606.db2.gz KNQFLZQEIORFEL-VHSXEESVSA-N 1 1 166.268 0.727 10 30 ACEEMO C=C[C@@H](C)NC(=O)C[NH+]1CCC1 308051886 572514113 /nfs/dbraw/zinc/51/41/13/572514113.db2.gz SKBGQLMRSNMSFP-MRVPVSSYSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CCC(=O)[C@H]1[NH2+]CCO[C@H]1C 307431923 572514723 /nfs/dbraw/zinc/51/47/23/572514723.db2.gz LZEWUUSCSGUTQR-CBAPKCEASA-N 1 1 169.224 0.509 10 30 ACEEMO CC#CCC[NH2+]Cc1nc(C)nn1C 689537732 572514778 /nfs/dbraw/zinc/51/47/78/572514778.db2.gz HNBVSDICVNEOEJ-UHFFFAOYSA-N 1 1 192.266 0.627 10 30 ACEEMO C=CCC(=O)[C@@H]1[NH2+]CCO[C@H]1C 307431928 572514947 /nfs/dbraw/zinc/51/49/47/572514947.db2.gz LZEWUUSCSGUTQR-IONNQARKSA-N 1 1 169.224 0.509 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@H](C)[C@@H](C)C#N 308046779 572515347 /nfs/dbraw/zinc/51/53/47/572515347.db2.gz PTLKNSNWKHLLDD-DJLDLDEBSA-N 1 1 168.240 0.671 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@@H](C)[C@@H](C)C#N 308046791 572515455 /nfs/dbraw/zinc/51/54/55/572515455.db2.gz PTLKNSNWKHLLDD-XHNCKOQMSA-N 1 1 168.240 0.671 10 30 ACEEMO C=C(Cl)C[NH2+][C@H]1CC(=O)N(C)C1 307414413 572515759 /nfs/dbraw/zinc/51/57/59/572515759.db2.gz JRMSKMXWQWXBKG-ZETCQYMHSA-N 1 1 188.658 0.559 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@@H](C)[C@H](C)C#N 308046783 572516015 /nfs/dbraw/zinc/51/60/15/572516015.db2.gz PTLKNSNWKHLLDD-HRDYMLBCSA-N 1 1 168.240 0.671 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@H+]2CCCN1CC2 307471701 572516182 /nfs/dbraw/zinc/51/61/82/572516182.db2.gz XYHJNDCGOYUPMP-GHMZBOCLSA-N 1 1 196.294 0.313 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@@H+]2CCCN1CC2 307471701 572516190 /nfs/dbraw/zinc/51/61/90/572516190.db2.gz XYHJNDCGOYUPMP-GHMZBOCLSA-N 1 1 196.294 0.313 10 30 ACEEMO C[C@@H](C=O)[N@@H+](C)CC[C@H]1CCNC1=O 714468769 572516508 /nfs/dbraw/zinc/51/65/08/572516508.db2.gz TYTVAQVSRIQVLV-DTWKUNHWSA-N 1 1 198.266 0.032 10 30 ACEEMO C=C1CC[N@@H+]2CC[C@H](O)[C@]12C 307484964 572516606 /nfs/dbraw/zinc/51/66/06/572516606.db2.gz MQFZUSMHASHAOV-IUCAKERBSA-N 1 1 153.225 0.772 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CC[C@H]1CCNC1=O 714468776 572516740 /nfs/dbraw/zinc/51/67/40/572516740.db2.gz TYTVAQVSRIQVLV-RKDXNWHRSA-N 1 1 198.266 0.032 10 30 ACEEMO C=C[C@H](C)NC(=O)C[NH+]1CCC1 308051895 572516810 /nfs/dbraw/zinc/51/68/10/572516810.db2.gz SKBGQLMRSNMSFP-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C[C@@H](C=O)[N@@H+](C)CC[C@@H]1CCNC1=O 714468772 572516848 /nfs/dbraw/zinc/51/68/48/572516848.db2.gz TYTVAQVSRIQVLV-IUCAKERBSA-N 1 1 198.266 0.032 10 30 ACEEMO CC(C)C[N@@H+](C)C[C@H](N)C#N 45308565 572526659 /nfs/dbraw/zinc/52/66/59/572526659.db2.gz XMZOJPHOUWQPGX-MRVPVSSYSA-N 1 1 155.245 0.425 10 30 ACEEMO CC[N@H+](C[C@@H](N)C#N)C(C)C 45309186 572526706 /nfs/dbraw/zinc/52/67/06/572526706.db2.gz ILWRHDYFWOHNDO-QMMMGPOBSA-N 1 1 155.245 0.568 10 30 ACEEMO C#C[C@]1(O)CC[N@H+]([C@@H](C)C=C)C1 307464056 572517429 /nfs/dbraw/zinc/51/74/29/572517429.db2.gz GYWHGFCRUSAIMY-UWVGGRQHSA-N 1 1 165.236 0.631 10 30 ACEEMO CC[C@]1(C)OC(=[NH2+])C=C1NCCO 256001852 572517846 /nfs/dbraw/zinc/51/78/46/572517846.db2.gz SNPCZJXEUAVTTB-MKVDPYIPSA-N 1 1 184.239 0.419 10 30 ACEEMO Cc1nnc(SC[C@](C)(N)C#N)[nH]1 45220701 572517941 /nfs/dbraw/zinc/51/79/41/572517941.db2.gz NMCDLPXAVNCQSX-SSDOTTSWSA-N 1 1 197.267 0.446 10 30 ACEEMO CC[C@@]1(C)OC(=[NH2+])C=C1NCCO 256001851 572518007 /nfs/dbraw/zinc/51/80/07/572518007.db2.gz SNPCZJXEUAVTTB-MDXIRLPMSA-N 1 1 184.239 0.419 10 30 ACEEMO C=CCC(=O)[C@H]1[NH2+]CCO[C@@H]1C 307431919 572519201 /nfs/dbraw/zinc/51/92/01/572519201.db2.gz LZEWUUSCSGUTQR-APPZFPTMSA-N 1 1 169.224 0.509 10 30 ACEEMO C=CC[C@@H]([NH3+])c1nnc(C=O)o1 308050130 572519367 /nfs/dbraw/zinc/51/93/67/572519367.db2.gz RRSZKXDTIIMOIG-RXMQYKEDSA-N 1 1 167.168 0.458 10 30 ACEEMO C[C@]([NH3+])(C#N)CCSCCO 45216645 572519440 /nfs/dbraw/zinc/51/94/40/572519440.db2.gz NCTQUBYIJAIPFR-SSDOTTSWSA-N 1 1 174.269 0.343 10 30 ACEEMO Cc1nnc(SC[C@@](C)(N)C#N)[nH]1 45220705 572519903 /nfs/dbraw/zinc/51/99/03/572519903.db2.gz NMCDLPXAVNCQSX-ZETCQYMHSA-N 1 1 197.267 0.446 10 30 ACEEMO CC#CC[N@@H+](C)[C@H](C)C(=O)NC 307405111 572519922 /nfs/dbraw/zinc/51/99/22/572519922.db2.gz CVCSFGRSYHZIBV-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO CC#CC[N@H+](C)[C@H](C)C(=O)NC 307405111 572519927 /nfs/dbraw/zinc/51/99/27/572519927.db2.gz CVCSFGRSYHZIBV-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC(=O)N1CC[N@H+](CC)C[C@H]1C 307404152 572519951 /nfs/dbraw/zinc/51/99/51/572519951.db2.gz CJMOQCFMTDIAOB-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C1C[C@@H]2CN(C[C@@H]3CO3)CCC[N@H+]2C1 62940746 572520924 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ACEEMO C1C[C@H]2CN(C[C@@H]3CO3)CCC[N@H+]2C1 62940747 572522499 /nfs/dbraw/zinc/52/24/99/572522499.db2.gz LHJVZGJBAMCMFA-WDEREUQCSA-N 1 1 196.294 0.555 10 30 ACEEMO C#CC(C)(C)[NH2+]Cc1cn(C)cn1 307434208 572522763 /nfs/dbraw/zinc/52/27/63/572522763.db2.gz OTFOPNNEJQRTGI-UHFFFAOYSA-N 1 1 177.251 0.922 10 30 ACEEMO C[N@@H+](C[C@H](N)C#N)C1CCCC1 45309388 572527751 /nfs/dbraw/zinc/52/77/51/572527751.db2.gz CFYRGBMNSZJTKV-MRVPVSSYSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@H+]1CC[C@@H](O)[C@@H](CCC#N)C1 250660060 572523005 /nfs/dbraw/zinc/52/30/05/572523005.db2.gz YODAFYZLIMAEPS-DTWKUNHWSA-N 1 1 168.240 0.603 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](O)C(C)(C)C1 307411298 572523244 /nfs/dbraw/zinc/52/32/44/572523244.db2.gz HDBDEZSZFGDLLG-SECBINFHSA-N 1 1 167.252 0.712 10 30 ACEEMO C[C@@H]1CCCC[N@@H+]1C[C@H](N)C#N 45306826 572524349 /nfs/dbraw/zinc/52/43/49/572524349.db2.gz MSTWXXRIFJIUFH-RKDXNWHRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[C@@H]1CCCC[N@H+]1C[C@H](N)C#N 45306826 572524350 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/nfs/dbraw/zinc/53/20/39/572532039.db2.gz XMEBKNIXGKFJLA-JTQLQIEISA-N 1 1 184.283 0.219 10 30 ACEEMO CC(=O)OC[C@H]1C[N@@H+](C)C[C@H]1C#N 250759926 572532096 /nfs/dbraw/zinc/53/20/96/572532096.db2.gz QMBSGDQVUCYSRD-RKDXNWHRSA-N 1 1 182.223 0.251 10 30 ACEEMO CC(=O)OC[C@H]1C[N@H+](C)C[C@H]1C#N 250759926 572532100 /nfs/dbraw/zinc/53/21/00/572532100.db2.gz QMBSGDQVUCYSRD-RKDXNWHRSA-N 1 1 182.223 0.251 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H]2CN(C)C[C@@H]21 307408247 572533846 /nfs/dbraw/zinc/53/38/46/572533846.db2.gz FWTKATVXGISAIX-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@@H]2C[N@@H+](C)C[C@@H]21 307408247 572533850 /nfs/dbraw/zinc/53/38/50/572533850.db2.gz FWTKATVXGISAIX-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@@H]2C[N@H+](C)C[C@@H]21 307408247 572533854 /nfs/dbraw/zinc/53/38/54/572533854.db2.gz FWTKATVXGISAIX-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C=C[C@H](C)[N@@H+](C)[C@@H]1CCN(C)C1=O 307458876 572534772 /nfs/dbraw/zinc/53/47/72/572534772.db2.gz 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CC#CC[N@H+](C)C[C@@H]1CNC(=O)O1 307454853 572536146 /nfs/dbraw/zinc/53/61/46/572536146.db2.gz WUOFEXLYLAAYKY-QMMMGPOBSA-N 1 1 182.223 0.050 10 30 ACEEMO CC#CC[N@@H+](C)C[C@@H]1CNC(=O)O1 307454853 572536152 /nfs/dbraw/zinc/53/61/52/572536152.db2.gz WUOFEXLYLAAYKY-QMMMGPOBSA-N 1 1 182.223 0.050 10 30 ACEEMO CC[C@]([NH3+])(CCC#N)C(=O)OC 238296449 572536233 /nfs/dbraw/zinc/53/62/33/572536233.db2.gz ZRLDQNMHZXRAPU-QMMMGPOBSA-N 1 1 170.212 0.571 10 30 ACEEMO C=C[C@@H](O)[C@H]1CN(C)CCC[N@H+]1C 307489147 572536569 /nfs/dbraw/zinc/53/65/69/572536569.db2.gz XACRZWSPIMHMNW-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C[C@@H](O)[C@H]1C[N@@H+](C)CCCN1C 307489147 572536572 /nfs/dbraw/zinc/53/65/72/572536572.db2.gz XACRZWSPIMHMNW-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C[C@@H](O)[C@H]1C[N@H+](C)CCCN1C 307489147 572536575 /nfs/dbraw/zinc/53/65/75/572536575.db2.gz XACRZWSPIMHMNW-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C#CC(=O)N1CC[N@H+](C)CC[C@H]1C 307463376 572537037 /nfs/dbraw/zinc/53/70/37/572537037.db2.gz IHVLIABIIQUWNY-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C#CCCC[N@@H+](C)CCCO 238297749 572539356 /nfs/dbraw/zinc/53/93/56/572539356.db2.gz TUKDTRPNVQMGJL-UHFFFAOYSA-N 1 1 155.241 0.714 10 30 ACEEMO C=CC[N@@H+]1CCO[C@H]2C[C@H]21 307437639 572538357 /nfs/dbraw/zinc/53/83/57/572538357.db2.gz UZRJSDCFUOMYLE-SFYZADRCSA-N 1 1 139.198 0.646 10 30 ACEEMO C=CC[N@H+]1CCO[C@H]2C[C@H]21 307437639 572538360 /nfs/dbraw/zinc/53/83/60/572538360.db2.gz UZRJSDCFUOMYLE-SFYZADRCSA-N 1 1 139.198 0.646 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H]2CN(C)C[C@H]21 307408237 572538952 /nfs/dbraw/zinc/53/89/52/572538952.db2.gz FWTKATVXGISAIX-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@@H]2C[N@@H+](C)C[C@H]21 307408237 572538955 /nfs/dbraw/zinc/53/89/55/572538955.db2.gz FWTKATVXGISAIX-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCCN1CC[C@@H]2C[N@H+](C)C[C@H]21 307408237 572538960 /nfs/dbraw/zinc/53/89/60/572538960.db2.gz FWTKATVXGISAIX-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO CC(C)[N@@H+](CCO)CC[C@@H]1CO1 308056510 572539987 /nfs/dbraw/zinc/53/99/87/572539987.db2.gz USRJMDPXXYDSNO-SECBINFHSA-N 1 1 173.256 0.478 10 30 ACEEMO CC(C)[N@@H+](CCO)CC[C@H]1CO1 308056511 572540138 /nfs/dbraw/zinc/54/01/38/572540138.db2.gz USRJMDPXXYDSNO-VIFPVBQESA-N 1 1 173.256 0.478 10 30 ACEEMO C[N@@H+]1CCc2c(CC#N)ncnc2C1 74277316 572541168 /nfs/dbraw/zinc/54/11/68/572541168.db2.gz JXEDGKCLUYCFQF-UHFFFAOYSA-N 1 1 188.234 0.531 10 30 ACEEMO C[N@H+]1CCc2c(CC#N)ncnc2C1 74277316 572541170 /nfs/dbraw/zinc/54/11/70/572541170.db2.gz JXEDGKCLUYCFQF-UHFFFAOYSA-N 1 1 188.234 0.531 10 30 ACEEMO C[N@H+]1CCc2ncnc(CC#N)c2C1 74277307 572541372 /nfs/dbraw/zinc/54/13/72/572541372.db2.gz PDLIYCWJFHCBJV-UHFFFAOYSA-N 1 1 188.234 0.531 10 30 ACEEMO N#CCCC[NH+]1CC(O)(C2CC2)C1 84376958 572541952 /nfs/dbraw/zinc/54/19/52/572541952.db2.gz HJAJBVYQCOONPI-UHFFFAOYSA-N 1 1 180.251 0.747 10 30 ACEEMO CCC1(O)C[NH+](CCCC#N)C1 84359194 572542308 /nfs/dbraw/zinc/54/23/08/572542308.db2.gz AFDFYPCTMOSWKV-UHFFFAOYSA-N 1 1 168.240 0.747 10 30 ACEEMO C[C@H]1C[N@H+](C2CC2)CC1=NO 307794660 572542329 /nfs/dbraw/zinc/54/23/29/572542329.db2.gz MZWHCPTZUGUZIY-LURJTMIESA-N 1 1 154.213 0.931 10 30 ACEEMO C#CCC[NH+]1CC(O)(CCC)C1 84363754 572542435 /nfs/dbraw/zinc/54/24/35/572542435.db2.gz CAFJWAFPDVVMKS-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CCCc1ncno1 714491221 572542524 /nfs/dbraw/zinc/54/25/24/572542524.db2.gz PDTWHWZAHGZGEE-MRVPVSSYSA-N 1 1 197.238 0.521 10 30 ACEEMO C[C@@H]1C[N@H+](C2CC2)CC1=NO 307794665 572542623 /nfs/dbraw/zinc/54/26/23/572542623.db2.gz MZWHCPTZUGUZIY-ZCFIWIBFSA-N 1 1 154.213 0.931 10 30 ACEEMO C[C@@H](C=O)C[N@H+]1CCCC[C@H]1CO 251085703 572543176 /nfs/dbraw/zinc/54/31/76/572543176.db2.gz JCJNPPKHDYCITN-ZJUUUORDSA-N 1 1 185.267 0.668 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCCC[C@H]1CO 251085702 572543802 /nfs/dbraw/zinc/54/38/02/572543802.db2.gz JCJNPPKHDYCITN-UWVGGRQHSA-N 1 1 185.267 0.668 10 30 ACEEMO C=C[C@@H](C)N[C@@H](C)C[NH3+] 235150295 572543828 /nfs/dbraw/zinc/54/38/28/572543828.db2.gz BZABCOWWVUDQAH-RQJHMYQMSA-N 1 1 128.219 0.498 10 30 ACEEMO C[C@@H](C=O)C[N@H+]1CCC[C@@H](O)C1 251146297 572544062 /nfs/dbraw/zinc/54/40/62/572544062.db2.gz XLTPMKALYNOIHZ-RKDXNWHRSA-N 1 1 171.240 0.278 10 30 ACEEMO C[C@@H](C=O)[N@@H+](C)CCCc1ncno1 714491223 572544378 /nfs/dbraw/zinc/54/43/78/572544378.db2.gz PDTWHWZAHGZGEE-QMMMGPOBSA-N 1 1 197.238 0.521 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1C[C@@H]1CO 307553655 572545230 /nfs/dbraw/zinc/54/52/30/572545230.db2.gz LKOUZVYVEZHJMA-BDAKNGLRSA-N 1 1 153.225 0.322 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCC[C@@H](O)C1 251146294 572545256 /nfs/dbraw/zinc/54/52/56/572545256.db2.gz XLTPMKALYNOIHZ-DTWKUNHWSA-N 1 1 171.240 0.278 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CC#CC)C1 307523428 572545527 /nfs/dbraw/zinc/54/55/27/572545527.db2.gz CMTUHUNKIMRLCL-JTQLQIEISA-N 1 1 163.220 0.080 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)CC[C@H]1CO1 308059946 572547373 /nfs/dbraw/zinc/54/73/73/572547373.db2.gz WAILEYPFFHVKSE-BDAKNGLRSA-N 1 1 173.256 0.742 10 30 ACEEMO C[C@H](C#N)CNCCOCC[NH+](C)C 235146889 572547498 /nfs/dbraw/zinc/54/74/98/572547498.db2.gz PQRSDDTWLZROBV-SNVBAGLBSA-N 1 1 199.298 0.314 10 30 ACEEMO C=C(C[NH3+])CN1CCCOC[C@H]1C 307515732 572547905 /nfs/dbraw/zinc/54/79/05/572547905.db2.gz UNKQTFBZNNJQJG-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CCCc1cn[nH]c1 714494394 572548058 /nfs/dbraw/zinc/54/80/58/572548058.db2.gz DKCFICJUGUTSAM-SECBINFHSA-N 1 1 195.266 0.862 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)CC[C@@H]1CO1 308059949 572548165 /nfs/dbraw/zinc/54/81/65/572548165.db2.gz WAILEYPFFHVKSE-RKDXNWHRSA-N 1 1 173.256 0.742 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CC[C@@H]1CO1 308059947 572548912 /nfs/dbraw/zinc/54/89/12/572548912.db2.gz WAILEYPFFHVKSE-DTWKUNHWSA-N 1 1 173.256 0.742 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CC[C@H]1CO1 308059948 572548954 /nfs/dbraw/zinc/54/89/54/572548954.db2.gz WAILEYPFFHVKSE-IUCAKERBSA-N 1 1 173.256 0.742 10 30 ACEEMO 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10 30 ACEEMO C#CC(=O)N1CC[N@@H+](C)C[C@H](C)C1 307522541 572553205 /nfs/dbraw/zinc/55/32/05/572553205.db2.gz CANSUEZVWIMKNA-VIFPVBQESA-N 1 1 180.251 0.030 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCCN(C)C(=O)C1 307533848 572553512 /nfs/dbraw/zinc/55/35/12/572553512.db2.gz BAIDGSQHZDXREN-VIFPVBQESA-N 1 1 182.267 0.725 10 30 ACEEMO C#CC[N@@H+]1CC(C)(C)[C@@H]2COC[C@H]21 307557705 572553846 /nfs/dbraw/zinc/55/38/46/572553846.db2.gz BUTUQXYOLQBVTB-NXEZZACHSA-N 1 1 179.263 0.976 10 30 ACEEMO C=CC[N@@H+](C)C[C@@H](N)c1ccnn1C 402877477 572554105 /nfs/dbraw/zinc/55/41/05/572554105.db2.gz GYYGMVQBXODTIN-SECBINFHSA-N 1 1 194.282 0.538 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](N)c1ccnn1C 402877477 572554109 /nfs/dbraw/zinc/55/41/09/572554109.db2.gz GYYGMVQBXODTIN-SECBINFHSA-N 1 1 194.282 0.538 10 30 ACEEMO C=C[C@@H](C)C[N@@H+](C)[C@H](C)C(N)=O 308059322 572554832 /nfs/dbraw/zinc/55/48/32/572554832.db2.gz VQXLMHLVLUDRAX-HTQZYQBOSA-N 1 1 170.256 0.614 10 30 ACEEMO C=C[C@H](C)C[N@@H+](C)[C@@H](C)C(N)=O 308059328 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FYCIUBUYQAMORW-XNWIYYODSA-N 1 1 182.267 0.991 10 30 ACEEMO C=CCOC(=O)[C@H]([NH2+]C)C(C)C 238320729 572556873 /nfs/dbraw/zinc/55/68/73/572556873.db2.gz LWJKOWGWVAOQQP-MRVPVSSYSA-N 1 1 171.240 0.960 10 30 ACEEMO C[N@H+](CCC#N)CC1CC(O)C1 84451971 572557820 /nfs/dbraw/zinc/55/78/20/572557820.db2.gz CYWHLPPPPFCHPI-UHFFFAOYSA-N 1 1 168.240 0.603 10 30 ACEEMO C[N@@H+](CCC#N)CC1CC(O)C1 84451971 572557823 /nfs/dbraw/zinc/55/78/23/572557823.db2.gz CYWHLPPPPFCHPI-UHFFFAOYSA-N 1 1 168.240 0.603 10 30 ACEEMO CC(C)[C@@H]1[C@@H](O)[C@@H](C#N)CC[N@H+]1C 251275111 572557384 /nfs/dbraw/zinc/55/73/84/572557384.db2.gz CLDHBHOOWZVCDH-BBBLOLIVSA-N 1 1 182.267 0.847 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1C[C@H]1CO 307553657 572557441 /nfs/dbraw/zinc/55/74/41/572557441.db2.gz LKOUZVYVEZHJMA-IUCAKERBSA-N 1 1 153.225 0.322 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)[C@H]1CCC[C@@]1(C)O 714496693 572558245 /nfs/dbraw/zinc/55/82/45/572558245.db2.gz OYNKSQMDMLZBOK-KXUCPTDWSA-N 1 1 185.267 0.809 10 30 ACEEMO 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238329577 572562912 /nfs/dbraw/zinc/56/29/12/572562912.db2.gz DHWXFTAXLFULPL-SSDOTTSWSA-N 1 1 194.190 0.714 10 30 ACEEMO C#CC(=O)N(C)[C@@]1(C)CC[N@@H+](C)C1 307522390 572562923 /nfs/dbraw/zinc/56/29/23/572562923.db2.gz HQXSILNOONVHRX-JTQLQIEISA-N 1 1 180.251 0.172 10 30 ACEEMO C=CCNC(=O)[C@H](C)[N@H+](C)CC 308062166 572562981 /nfs/dbraw/zinc/56/29/81/572562981.db2.gz WUPDTHUPPIQSJG-QMMMGPOBSA-N 1 1 170.256 0.629 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CCF 307554557 572563310 /nfs/dbraw/zinc/56/33/10/572563310.db2.gz SKTAGEFVVBYZMR-ZETCQYMHSA-N 1 1 129.178 0.909 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCF 307554557 572563314 /nfs/dbraw/zinc/56/33/14/572563314.db2.gz SKTAGEFVVBYZMR-ZETCQYMHSA-N 1 1 129.178 0.909 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](N2CC=CC2)C1 307531146 572563648 /nfs/dbraw/zinc/56/36/48/572563648.db2.gz WVBIQUOFWXHNFR-NSHDSACASA-N 1 1 176.263 0.566 10 30 ACEEMO C#CC[N@H+]1CC[C@H](N2CC=CC2)C1 307531146 572563653 /nfs/dbraw/zinc/56/36/53/572563653.db2.gz WVBIQUOFWXHNFR-NSHDSACASA-N 1 1 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/nfs/dbraw/zinc/56/76/64/572567664.db2.gz JAHCFHSZXGAJMH-NWDGAFQWSA-N 1 1 192.306 0.941 10 30 ACEEMO CC#CCCN1CC[C@H]2C[NH2+]C[C@@H]2C1 306199513 572567666 /nfs/dbraw/zinc/56/76/66/572567666.db2.gz JAHCFHSZXGAJMH-NWDGAFQWSA-N 1 1 192.306 0.941 10 30 ACEEMO C=CCNC(=O)[C@@H]1C[N@H+](C)C[C@H]1C 306177835 572567761 /nfs/dbraw/zinc/56/77/61/572567761.db2.gz OZQJFLNCPNEWTP-RKDXNWHRSA-N 1 1 182.267 0.486 10 30 ACEEMO C#C[C@H](C)[N@H+](C)Cc1cncnc1 306153060 572569653 /nfs/dbraw/zinc/56/96/53/572569653.db2.gz IEGPDOQHDMXBJX-VIFPVBQESA-N 1 1 175.235 0.930 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)Cc1cncnc1 306153060 572569658 /nfs/dbraw/zinc/56/96/58/572569658.db2.gz IEGPDOQHDMXBJX-VIFPVBQESA-N 1 1 175.235 0.930 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCC(=O)N[C@H](C)C1 251530148 572569833 /nfs/dbraw/zinc/56/98/33/572569833.db2.gz AHMOGHAOPYICKP-DTWKUNHWSA-N 1 1 198.266 0.032 10 30 ACEEMO C=C1CCC[N@H+]([C@@H](C)CC(N)=O)C1 307531579 572570214 /nfs/dbraw/zinc/57/02/14/572570214.db2.gz XSGYSVYEZIXJKW-VIFPVBQESA-N 1 1 182.267 0.902 10 30 ACEEMO CC#CC[NH2+]Cc1ccc(C)nn1 307574373 572570574 /nfs/dbraw/zinc/57/05/74/572570574.db2.gz HKMVYCHAYUAFDO-UHFFFAOYSA-N 1 1 175.235 0.898 10 30 ACEEMO CC(C)[C@@H]1CNCC[N@@H+]1C[C@H](C)C=O 251421168 572570774 /nfs/dbraw/zinc/57/07/74/572570774.db2.gz PWMYDYKAPJRMDV-QWRGUYRKSA-N 1 1 198.310 0.751 10 30 ACEEMO CC(C)[C@@H]1CNCC[N@H+]1C[C@H](C)C=O 251421168 572570777 /nfs/dbraw/zinc/57/07/77/572570777.db2.gz PWMYDYKAPJRMDV-QWRGUYRKSA-N 1 1 198.310 0.751 10 30 ACEEMO CC[C@@H]1[C@@H](O)[C@@H](C#N)C[N@@H+]1C1CC1 251456002 572570785 /nfs/dbraw/zinc/57/07/85/572570785.db2.gz AJROQTJGDGLBMZ-SFGNSQDASA-N 1 1 180.251 0.744 10 30 ACEEMO CC[C@@H]1[C@@H](O)[C@@H](C#N)C[N@H+]1C1CC1 251456002 572570788 /nfs/dbraw/zinc/57/07/88/572570788.db2.gz AJROQTJGDGLBMZ-SFGNSQDASA-N 1 1 180.251 0.744 10 30 ACEEMO C#CC[C@H](N)c1nnc([C@@H](C)[NH2+]C)o1 238339979 572573057 /nfs/dbraw/zinc/57/30/57/572573057.db2.gz MSIFSYMURNMAJO-RQJHMYQMSA-N 1 1 194.238 0.373 10 30 ACEEMO CC[C@@H]1[C@H](O)[C@@H](C#N)C[N@@H+]1C1CC1 251456000 572571191 /nfs/dbraw/zinc/57/11/91/572571191.db2.gz AJROQTJGDGLBMZ-FXBDTBDDSA-N 1 1 180.251 0.744 10 30 ACEEMO CC[C@@H]1[C@H](O)[C@@H](C#N)C[N@H+]1C1CC1 251456000 572571193 /nfs/dbraw/zinc/57/11/93/572571193.db2.gz AJROQTJGDGLBMZ-FXBDTBDDSA-N 1 1 180.251 0.744 10 30 ACEEMO CC(C)[C@H]1CNCC[N@@H+]1C[C@H](C)C=O 251421169 572571296 /nfs/dbraw/zinc/57/12/96/572571296.db2.gz PWMYDYKAPJRMDV-WDEREUQCSA-N 1 1 198.310 0.751 10 30 ACEEMO CC(C)[C@H]1CNCC[N@H+]1C[C@H](C)C=O 251421169 572571301 /nfs/dbraw/zinc/57/13/01/572571301.db2.gz PWMYDYKAPJRMDV-WDEREUQCSA-N 1 1 198.310 0.751 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@@H](C)[C@@H](O)C1 306291962 572572209 /nfs/dbraw/zinc/57/22/09/572572209.db2.gz RQNMWGCBFLVHCA-VGMNWLOBSA-N 1 1 155.241 0.874 10 30 ACEEMO C#CCONC(=O)[C@@]1(C)CCC[NH2+]C1 306211452 572572445 /nfs/dbraw/zinc/57/24/45/572572445.db2.gz PTCBMXXWGJJXFL-JTQLQIEISA-N 1 1 196.250 0.057 10 30 ACEEMO COC(=O)C[C@@H]([NH3+])c1ccoc1C#N 238335084 572572692 /nfs/dbraw/zinc/57/26/92/572572692.db2.gz ITBKGVMTHPKEJJ-SSDOTTSWSA-N 1 1 194.190 0.714 10 30 ACEEMO C=CCC[NH2+][C@H](C)[C@H](C)N 306205649 572573334 /nfs/dbraw/zinc/57/33/34/572573334.db2.gz SFRWESUTGJMLAV-JGVFFNPUSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C[C@H](O)[C@@H]1CSCC[N@@H+]1C 307546284 572573621 /nfs/dbraw/zinc/57/36/21/572573621.db2.gz LSTYQPYKILPMDT-YUMQZZPRSA-N 1 1 173.281 0.581 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CCF 307554556 572573805 /nfs/dbraw/zinc/57/38/05/572573805.db2.gz SKTAGEFVVBYZMR-SSDOTTSWSA-N 1 1 129.178 0.909 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCF 307554556 572573808 /nfs/dbraw/zinc/57/38/08/572573808.db2.gz SKTAGEFVVBYZMR-SSDOTTSWSA-N 1 1 129.178 0.909 10 30 ACEEMO CC#C[C@@]1(O)C[C@H](C)[N@H+](C2CC2)C1 307551632 572574508 /nfs/dbraw/zinc/57/45/08/572574508.db2.gz PPPLJIJYQQQSLL-GXSJLCMTSA-N 1 1 179.263 0.997 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CC#CC)C1 307523429 572574621 /nfs/dbraw/zinc/57/46/21/572574621.db2.gz CMTUHUNKIMRLCL-SNVBAGLBSA-N 1 1 163.220 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572590009 /nfs/dbraw/zinc/59/00/09/572590009.db2.gz DGCDZBJIDNGJKZ-UHFFFAOYSA-N 1 1 141.218 0.415 10 30 ACEEMO C=CC[N@H+]1C[C@H](CCO)N(C)C[C@@H]1C 251655521 572592355 /nfs/dbraw/zinc/59/23/55/572592355.db2.gz KICSXDVRAJNGTI-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CCC[C@H]([NH2+]C)c1c[nH]nn1 87600734 572590824 /nfs/dbraw/zinc/59/08/24/572590824.db2.gz RWBZHJBDBSYNCG-ZETCQYMHSA-N 1 1 164.212 0.479 10 30 ACEEMO C#CCC[C@H]([NH2+]C)c1cn[nH]n1 87600734 572590829 /nfs/dbraw/zinc/59/08/29/572590829.db2.gz RWBZHJBDBSYNCG-ZETCQYMHSA-N 1 1 164.212 0.479 10 30 ACEEMO C=CCN1C[C@@H](C)C[N@H+](C)[C@@H](CO)C1 251654298 572590938 /nfs/dbraw/zinc/59/09/38/572590938.db2.gz KEMJVPLROJRPEF-WDEREUQCSA-N 1 1 198.310 0.417 10 30 ACEEMO CC#C[C@]1(O)CC[N@H+](CC)C1 306206199 572590939 /nfs/dbraw/zinc/59/09/39/572590939.db2.gz PYLUBWJBGCWGKX-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C)CN(C)[C@@H](CO)C1 251654298 572590942 /nfs/dbraw/zinc/59/09/42/572590942.db2.gz 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/nfs/dbraw/zinc/60/93/86/572609386.db2.gz ZOOJTKQYBDJQEJ-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1[C@H](O)C=C 306363865 572611055 /nfs/dbraw/zinc/61/10/55/572611055.db2.gz ZMZIESANEPNCHH-VHSXEESVSA-N 1 1 165.236 0.631 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](N2CC=CC2)C1 307531145 572609833 /nfs/dbraw/zinc/60/98/33/572609833.db2.gz WVBIQUOFWXHNFR-LLVKDONJSA-N 1 1 176.263 0.566 10 30 ACEEMO C#CC[N@H+]1CC[C@@H](N2CC=CC2)C1 307531145 572609835 /nfs/dbraw/zinc/60/98/35/572609835.db2.gz WVBIQUOFWXHNFR-LLVKDONJSA-N 1 1 176.263 0.566 10 30 ACEEMO C#CC[N@@H+](C)[C@@H]1CN2CCC1CC2 306391215 572609898 /nfs/dbraw/zinc/60/98/98/572609898.db2.gz BVYFQTHOMQRAAI-LLVKDONJSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CN2CCC1CC2 306391215 572609901 /nfs/dbraw/zinc/60/99/01/572609901.db2.gz BVYFQTHOMQRAAI-LLVKDONJSA-N 1 1 178.279 0.646 10 30 ACEEMO C[C@@H]1CN(C)[C@@H](CC#N)C[N@H+]1C 251674451 572609916 /nfs/dbraw/zinc/60/99/16/572609916.db2.gz LWELLLMRXZRPND-BDAKNGLRSA-N 1 1 167.256 0.534 10 30 ACEEMO C#C[C@H](C[NH+]1CCCCC1)NC 306331602 572610073 /nfs/dbraw/zinc/61/00/73/572610073.db2.gz GEWKNVCXXPHBFI-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)[C@H]1C[C@H]1CO 306390598 572610291 /nfs/dbraw/zinc/61/02/91/572610291.db2.gz YTSDVCYAOCGSLE-IUCAKERBSA-N 1 1 167.252 0.711 10 30 ACEEMO C#CCCC[N@@H+](CC#C)CCO 308073013 572610135 /nfs/dbraw/zinc/61/01/35/572610135.db2.gz CVTBOMCNKYPUSB-UHFFFAOYSA-N 1 1 165.236 0.327 10 30 ACEEMO C[C@@H](C=O)N(C)CCc1[nH+]ccn1C 714512129 572610194 /nfs/dbraw/zinc/61/01/94/572610194.db2.gz SFAIEAHZPIYMFF-VIFPVBQESA-N 1 1 195.266 0.482 10 30 ACEEMO COC(=O)C[C@H]([NH3+])c1[nH]ccc1C#N 238358536 572610494 /nfs/dbraw/zinc/61/04/94/572610494.db2.gz PZKQKDVVYBYGMU-ZETCQYMHSA-N 1 1 193.206 0.449 10 30 ACEEMO CC#CCC[N@H+]1CC[C@H](C(N)=O)C1 306359828 572611044 /nfs/dbraw/zinc/61/10/44/572611044.db2.gz LKIVGRYPOYMFMI-VIFPVBQESA-N 1 1 180.251 0.207 10 30 ACEEMO C=CCN1C[C@H](CO)[N@H+](C)CC[C@H]1C 251688591 572611008 /nfs/dbraw/zinc/61/10/08/572611008.db2.gz MYMBMFXJGLGUCU-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@H](CO)N(C)CC[C@H]1C 251688591 572611014 /nfs/dbraw/zinc/61/10/14/572611014.db2.gz MYMBMFXJGLGUCU-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1C[C@H](CO)N(C)CC[C@H]1C 251688591 572611021 /nfs/dbraw/zinc/61/10/21/572611021.db2.gz MYMBMFXJGLGUCU-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CC[N@@H+](C)[C@H]1CN2CCC1CC2 306391221 572611763 /nfs/dbraw/zinc/61/17/63/572611763.db2.gz BVYFQTHOMQRAAI-NSHDSACASA-N 1 1 178.279 0.646 10 30 ACEEMO C=CCN1C[C@H](CO)[N@H+](C)CC[C@@H]1C 251688594 572611085 /nfs/dbraw/zinc/61/10/85/572611085.db2.gz MYMBMFXJGLGUCU-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@H](CO)N(C)CC[C@@H]1C 251688594 572611089 /nfs/dbraw/zinc/61/10/89/572611089.db2.gz MYMBMFXJGLGUCU-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1C[C@H](CO)N(C)CC[C@@H]1C 251688594 572611091 /nfs/dbraw/zinc/61/10/91/572611091.db2.gz MYMBMFXJGLGUCU-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CN2CCC1CC2 306391221 572611765 /nfs/dbraw/zinc/61/17/65/572611765.db2.gz BVYFQTHOMQRAAI-NSHDSACASA-N 1 1 178.279 0.646 10 30 ACEEMO C=C(Cl)C[N@@H+]1C[C@H](O)C[C@@H]1CO 306392490 572611618 /nfs/dbraw/zinc/61/16/18/572611618.db2.gz DSJBBCIYNKDKKT-HTQZYQBOSA-N 1 1 191.658 0.166 10 30 ACEEMO C=C(Cl)C[N@H+]1C[C@H](O)C[C@@H]1CO 306392490 572611615 /nfs/dbraw/zinc/61/16/15/572611615.db2.gz DSJBBCIYNKDKKT-HTQZYQBOSA-N 1 1 191.658 0.166 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C)[C@H](C(=O)NC)C1 306309619 572612061 /nfs/dbraw/zinc/61/20/61/572612061.db2.gz SWVHUEDOVLUILH-RKDXNWHRSA-N 1 1 182.267 0.486 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@](C)(C(N)=O)C1 306342322 572612530 /nfs/dbraw/zinc/61/25/30/572612530.db2.gz ZRJKXDHPEXJGBD-WPRPVWTQSA-N 1 1 182.267 0.758 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C)NC[C@@](C)(O)C1 251700659 572612827 /nfs/dbraw/zinc/61/28/27/572612827.db2.gz OBFJWNZJUOOBHO-NXEZZACHSA-N 1 1 184.283 0.217 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CCC(=O)NC1CC1 714512793 572612853 /nfs/dbraw/zinc/61/28/53/572612853.db2.gz WUQUEEIFOKSTPJ-MRVPVSSYSA-N 1 1 198.266 0.174 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CCCC)C1 306344191 572613661 /nfs/dbraw/zinc/61/36/61/572613661.db2.gz CGRRMGDDYUSZFY-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C=CC[C@H](N)C[NH2+]CCC 306364058 572613761 /nfs/dbraw/zinc/61/37/61/572613761.db2.gz AVOHHXQTBFSRMC-QMMMGPOBSA-N 1 1 142.246 0.889 10 30 ACEEMO C=CCC[C@@H](N)C[NH2+]CC 306310957 572613893 /nfs/dbraw/zinc/61/38/93/572613893.db2.gz QYYQSLFKARRTEK-MRVPVSSYSA-N 1 1 142.246 0.889 10 30 ACEEMO C=CC[N@H+]1CCC(F)(F)[C@H](O)C1 306393920 572615039 /nfs/dbraw/zinc/61/50/39/572615039.db2.gz FHCWVJJYCRYKKW-SSDOTTSWSA-N 1 1 177.194 0.874 10 30 ACEEMO C=C1CCC[N@H+]([C@H](CC)C(N)=O)C1 306361475 572614318 /nfs/dbraw/zinc/61/43/18/572614318.db2.gz PLEQUFWIJYFPJG-SECBINFHSA-N 1 1 182.267 0.902 10 30 ACEEMO C=C(Cl)C[N@H+]1C[C@@H](O)C[C@@H]1CO 306392494 572614793 /nfs/dbraw/zinc/61/47/93/572614793.db2.gz DSJBBCIYNKDKKT-SFYZADRCSA-N 1 1 191.658 0.166 10 30 ACEEMO C=C(Cl)C[N@@H+]1C[C@@H](O)C[C@@H]1CO 306392494 572614798 /nfs/dbraw/zinc/61/47/98/572614798.db2.gz DSJBBCIYNKDKKT-SFYZADRCSA-N 1 1 191.658 0.166 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)NC[C@@](C)(O)C1 251700660 572615210 /nfs/dbraw/zinc/61/52/10/572615210.db2.gz OBFJWNZJUOOBHO-VHSXEESVSA-N 1 1 184.283 0.217 10 30 ACEEMO C#CCCC[NH2+]Cc1ncn(C)n1 236087964 572615239 /nfs/dbraw/zinc/61/52/39/572615239.db2.gz CMMANWCUCQUYQL-UHFFFAOYSA-N 1 1 178.239 0.318 10 30 ACEEMO C=CCCC[NH2+]Cc1ncn(C)n1 236088032 572615334 /nfs/dbraw/zinc/61/53/34/572615334.db2.gz RVVWIJLFDLNBIP-UHFFFAOYSA-N 1 1 180.255 0.871 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nnc(C=C)o1 306333011 572615392 /nfs/dbraw/zinc/61/53/92/572615392.db2.gz DMDQPWHEZZPADL-ZCFIWIBFSA-N 1 1 163.180 0.736 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)[C@@H]1C[C@@H]1CO 306390599 572615480 /nfs/dbraw/zinc/61/54/80/572615480.db2.gz YTSDVCYAOCGSLE-RKDXNWHRSA-N 1 1 167.252 0.711 10 30 ACEEMO CC#C[C@]1(O)C[C@@H](C)[N@@H+](C)C1 306377164 572615772 /nfs/dbraw/zinc/61/57/72/572615772.db2.gz NKYWVPRQKWIMGY-BDAKNGLRSA-N 1 1 153.225 0.465 10 30 ACEEMO C=CCC[NH2+]Cc1ncn(C)n1 236087953 572615930 /nfs/dbraw/zinc/61/59/30/572615930.db2.gz KNRMVJBDOBPCFK-UHFFFAOYSA-N 1 1 166.228 0.481 10 30 ACEEMO Cn1cnc(C[NH2+]CCCCC#N)n1 236088046 572616974 /nfs/dbraw/zinc/61/69/74/572616974.db2.gz UYCCAGKIQRCSOG-UHFFFAOYSA-N 1 1 193.254 0.599 10 30 ACEEMO C#CC[N@@H+]1CC(C)(C)[C@H]2COC[C@H]21 307557707 572617835 /nfs/dbraw/zinc/61/78/35/572617835.db2.gz BUTUQXYOLQBVTB-VHSXEESVSA-N 1 1 179.263 0.976 10 30 ACEEMO C=C[C@@H](O)[C@H]1CSCC[N@@H+]1C 307546269 572618043 /nfs/dbraw/zinc/61/80/43/572618043.db2.gz LSTYQPYKILPMDT-HTQZYQBOSA-N 1 1 173.281 0.581 10 30 ACEEMO CC#CCCN1CCCO[C@H](C[NH3+])C1 306319448 572618210 /nfs/dbraw/zinc/61/82/10/572618210.db2.gz AGKVMZAVBYDQPS-LLVKDONJSA-N 1 1 196.294 0.449 10 30 ACEEMO C#CCC[NH2+]Cc1nnco1 307568898 572618439 /nfs/dbraw/zinc/61/84/39/572618439.db2.gz UXTJWDFRKBPGKL-UHFFFAOYSA-N 1 1 151.169 0.183 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCn2ncnc2C1 306306777 572618461 /nfs/dbraw/zinc/61/84/61/572618461.db2.gz FJKWPQNMWWDEBE-MRVPVSSYSA-N 1 1 178.239 0.668 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCn2ncnc2C1 306306777 572618464 /nfs/dbraw/zinc/61/84/64/572618464.db2.gz FJKWPQNMWWDEBE-MRVPVSSYSA-N 1 1 178.239 0.668 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)[C@@H]1C[C@H]1CO 306390597 572619142 /nfs/dbraw/zinc/61/91/42/572619142.db2.gz YTSDVCYAOCGSLE-DTWKUNHWSA-N 1 1 167.252 0.711 10 30 ACEEMO C[C@H]1CC[N@@H+](C)C[C@@H](CC#N)N1C 251720238 572619258 /nfs/dbraw/zinc/61/92/58/572619258.db2.gz PSQPJKDKUPWVJC-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CC[C@@](C)(C(N)=O)C1 306342319 572619573 /nfs/dbraw/zinc/61/95/73/572619573.db2.gz ZRJKXDHPEXJGBD-PSASIEDQSA-N 1 1 182.267 0.758 10 30 ACEEMO C#CCCCN1CC[C@@H]2C[NH2+]C[C@@H]2C1 306337584 572619607 /nfs/dbraw/zinc/61/96/07/572619607.db2.gz VGFOVMWPTWGDIG-VXGBXAGGSA-N 1 1 192.306 0.941 10 30 ACEEMO C[C@@H]1CC[N@@H+](C)C[C@@H](CC#N)N1 251716280 572619970 /nfs/dbraw/zinc/61/99/70/572619970.db2.gz PKSSIIIAGZVOAE-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C#CCCNc1cc(OC)[nH+]c(N)n1 196654163 572620319 /nfs/dbraw/zinc/62/03/19/572620319.db2.gz FFQPAGQUMFDPSH-UHFFFAOYSA-N 1 1 192.222 0.503 10 30 ACEEMO C=CC[N@H+]1CCC(F)(F)[C@@H](O)C1 306394183 572620330 /nfs/dbraw/zinc/62/03/30/572620330.db2.gz FHCWVJJYCRYKKW-ZETCQYMHSA-N 1 1 177.194 0.874 10 30 ACEEMO C=CC[N@H+]1CCOC[C@]1(C)CO 306361947 572620374 /nfs/dbraw/zinc/62/03/74/572620374.db2.gz QRHVSYVURPLBJW-VIFPVBQESA-N 1 1 171.240 0.256 10 30 ACEEMO C=CC[N@@H+]1CCOC[C@]1(C)CO 306361947 572620379 /nfs/dbraw/zinc/62/03/79/572620379.db2.gz QRHVSYVURPLBJW-VIFPVBQESA-N 1 1 171.240 0.256 10 30 ACEEMO C=C(C)[C@@H]([NH2+]C)c1cnn(C)n1 306356162 572620477 /nfs/dbraw/zinc/62/04/77/572620477.db2.gz WNTJCOZAYPSODE-MRVPVSSYSA-N 1 1 166.228 0.652 10 30 ACEEMO C=C1CCC[N@H+]([C@@H](CC)C(N)=O)C1 306361476 572620553 /nfs/dbraw/zinc/62/05/53/572620553.db2.gz PLEQUFWIJYFPJG-VIFPVBQESA-N 1 1 182.267 0.902 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CCCC)C1 306344190 572620583 /nfs/dbraw/zinc/62/05/83/572620583.db2.gz CGRRMGDDYUSZFY-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO CC=CC(=O)C[C@H]([NH3+])C(=O)OC 238361953 572620877 /nfs/dbraw/zinc/62/08/77/572620877.db2.gz VQBMLMGJPHJQHH-SDLBARTOSA-N 1 1 171.196 0.022 10 30 ACEEMO C=C[C@H](C)[NH+]1CC(OC)C1 306378816 572621068 /nfs/dbraw/zinc/62/10/68/572621068.db2.gz NOLXNJFBCFTBRT-ZETCQYMHSA-N 1 1 141.214 0.892 10 30 ACEEMO CC#CCCN1CCCO[C@@H](C[NH3+])C1 306319450 572621096 /nfs/dbraw/zinc/62/10/96/572621096.db2.gz AGKVMZAVBYDQPS-NSHDSACASA-N 1 1 196.294 0.449 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1[C@@H](O)C=C 306363864 572621203 /nfs/dbraw/zinc/62/12/03/572621203.db2.gz ZMZIESANEPNCHH-UWVGGRQHSA-N 1 1 165.236 0.631 10 30 ACEEMO C[C@@H]1CC[N@@H+](C)C[C@@H](CC#N)N1C 251720235 572622153 /nfs/dbraw/zinc/62/21/53/572622153.db2.gz PSQPJKDKUPWVJC-NXEZZACHSA-N 1 1 181.283 0.924 10 30 ACEEMO C#CCO[NH+]=C1CCCCN1 306351450 572622122 /nfs/dbraw/zinc/62/21/22/572622122.db2.gz XNXIOKAGAYUBPE-UHFFFAOYSA-N 1 1 152.197 0.723 10 30 ACEEMO C[C@H]1CC[N@@H+](C)C[C@@H](CC#N)N1 251716279 572622389 /nfs/dbraw/zinc/62/23/89/572622389.db2.gz PKSSIIIAGZVOAE-DTWKUNHWSA-N 1 1 167.256 0.582 10 30 ACEEMO C=CCN1C[C@H](C)C[N@H+](C)C[C@H]1CN 251752043 572622425 /nfs/dbraw/zinc/62/24/25/572622425.db2.gz SLEGBDVQHLUAQA-GHMZBOCLSA-N 1 1 197.326 0.383 10 30 ACEEMO CC#C[C@@]1(O)C[C@@H](C)[N@H+](C2CC2)C1 307551644 572622529 /nfs/dbraw/zinc/62/25/29/572622529.db2.gz PPPLJIJYQQQSLL-MWLCHTKSSA-N 1 1 179.263 0.997 10 30 ACEEMO C=CCN1C[C@@H](C)C[N@H+](C)C[C@H]1CN 251752044 572622762 /nfs/dbraw/zinc/62/27/62/572622762.db2.gz SLEGBDVQHLUAQA-WDEREUQCSA-N 1 1 197.326 0.383 10 30 ACEEMO C[N@@H+](CCCO)CC[C@@H]1CO1 307850277 572623442 /nfs/dbraw/zinc/62/34/42/572623442.db2.gz APKXBOGYMZIKST-MRVPVSSYSA-N 1 1 159.229 0.090 10 30 ACEEMO C=C1C[C@H]2C[C@@H](O)[C@@H](C1)[N@H+]2C 306471273 572624023 /nfs/dbraw/zinc/62/40/23/572624023.db2.gz ZDRYUQHGHYTNFA-DJLDLDEBSA-N 1 1 153.225 0.770 10 30 ACEEMO C=C(CC)CN[C@@H](C)C[NH3+] 306353183 572624159 /nfs/dbraw/zinc/62/41/59/572624159.db2.gz FRNPCEUPJNMFEI-QMMMGPOBSA-N 1 1 142.246 0.889 10 30 ACEEMO C#CC[N@@H+]1CCO[C@@H](C2CC2)C1 307658414 572624527 /nfs/dbraw/zinc/62/45/27/572624527.db2.gz BCZLWWQIDKWHID-SNVBAGLBSA-N 1 1 165.236 0.730 10 30 ACEEMO C#CC[N@H+]1CCO[C@@H](C2CC2)C1 307658414 572624533 /nfs/dbraw/zinc/62/45/33/572624533.db2.gz BCZLWWQIDKWHID-SNVBAGLBSA-N 1 1 165.236 0.730 10 30 ACEEMO COC(=O)[C@@H]([NH3+])CCC#CC(C)C 238362228 572624555 /nfs/dbraw/zinc/62/45/55/572624555.db2.gz SHTGZEGRGFRTBZ-VIFPVBQESA-N 1 1 183.251 0.926 10 30 ACEEMO C[N@@H+](CCCO)CC[C@H]1CO1 307850278 572624704 /nfs/dbraw/zinc/62/47/04/572624704.db2.gz APKXBOGYMZIKST-QMMMGPOBSA-N 1 1 159.229 0.090 10 30 ACEEMO C[C@@H]1C[N@@H+](C)C[C@@H](CC#N)N1C 251737601 572625589 /nfs/dbraw/zinc/62/55/89/572625589.db2.gz RBOMOYQTPYAEDB-RKDXNWHRSA-N 1 1 167.256 0.534 10 30 ACEEMO C=CCN1CC[C@H](C)[N@H+](C)[C@H](CO)C1 251730769 572625744 /nfs/dbraw/zinc/62/57/44/572625744.db2.gz QLYSGMIQMVHNSE-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1CC[C@H](C)N(C)[C@H](CO)C1 251730769 572625748 /nfs/dbraw/zinc/62/57/48/572625748.db2.gz QLYSGMIQMVHNSE-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](C)N(C)[C@H](CO)C1 251730769 572625751 /nfs/dbraw/zinc/62/57/51/572625751.db2.gz QLYSGMIQMVHNSE-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CCN1CC[C@@H](C)[N@H+](C)[C@H](CO)C1 251730767 572626260 /nfs/dbraw/zinc/62/62/60/572626260.db2.gz QLYSGMIQMVHNSE-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](C)N(C)[C@H](CO)C1 251730767 572626263 /nfs/dbraw/zinc/62/62/63/572626263.db2.gz QLYSGMIQMVHNSE-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H](C)N(C)[C@H](CO)C1 251730767 572626267 /nfs/dbraw/zinc/62/62/67/572626267.db2.gz QLYSGMIQMVHNSE-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CCN1CC[C@@H](C)N(C)[C@H](C[NH3+])C1 251733457 572626649 /nfs/dbraw/zinc/62/66/49/572626649.db2.gz QSDNSOAEVBVNHG-GHMZBOCLSA-N 1 1 197.326 0.526 10 30 ACEEMO C#CCC[NH2+][C@H](C)[C@H](C)N 307660855 572626675 /nfs/dbraw/zinc/62/66/75/572626675.db2.gz UYIXIXRVPZFYIH-JGVFFNPUSA-N 1 1 140.230 0.335 10 30 ACEEMO C[C@H](C#N)N1CCC[N@@H+](C)CC1 47916401 572626862 /nfs/dbraw/zinc/62/68/62/572626862.db2.gz MBTOMIIKTRCKLB-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO CC[C@]1(C)OC(=[NH2+])C=C1NCCCO 256002286 572626966 /nfs/dbraw/zinc/62/69/66/572626966.db2.gz SSQPWVUPDKSZNS-UVIKPUKZSA-N 1 1 198.266 0.809 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](OC(C)=O)C1 306453144 572627060 /nfs/dbraw/zinc/62/70/60/572627060.db2.gz NPNSRBXEFCLDRA-SECBINFHSA-N 1 1 167.208 0.257 10 30 ACEEMO CN1CC[N@H+](C)C(C)(C)C1=NO 256001975 572627742 /nfs/dbraw/zinc/62/77/42/572627742.db2.gz SPIQDTWYECADJS-UHFFFAOYSA-N 1 1 171.244 0.430 10 30 ACEEMO CN1CC[N@@H+](C)C(C)(C)C1=NO 256001975 572627749 /nfs/dbraw/zinc/62/77/49/572627749.db2.gz SPIQDTWYECADJS-UHFFFAOYSA-N 1 1 171.244 0.430 10 30 ACEEMO CC#CC[NH2+]Cc1[nH]ncc1C 306447908 572627851 /nfs/dbraw/zinc/62/78/51/572627851.db2.gz GLBRIILEYDKJIJ-UHFFFAOYSA-N 1 1 163.224 0.831 10 30 ACEEMO CC#CC[NH2+]Cc1n[nH]cc1C 306447908 572627856 /nfs/dbraw/zinc/62/78/56/572627856.db2.gz GLBRIILEYDKJIJ-UHFFFAOYSA-N 1 1 163.224 0.831 10 30 ACEEMO C#CCC[NH+]1CC(OC)C1 306458952 572629115 /nfs/dbraw/zinc/62/91/15/572629115.db2.gz CXGQLCBWRMFPEE-UHFFFAOYSA-N 1 1 139.198 0.340 10 30 ACEEMO C=CC[N@H+](C)[C@H](C)C(=O)NC 307695092 572631115 /nfs/dbraw/zinc/63/11/15/572631115.db2.gz ZDGMZDWFYWYJLW-SSDOTTSWSA-N 1 1 156.229 0.239 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H]1CNC(=O)O1 307690616 572628581 /nfs/dbraw/zinc/62/85/81/572628581.db2.gz OZAITZREVZKWMV-SFYZADRCSA-N 1 1 182.223 0.048 10 30 ACEEMO C[C@@H](C#N)N1CCC[N@@H+](C)CC1 47916399 572628919 /nfs/dbraw/zinc/62/89/19/572628919.db2.gz MBTOMIIKTRCKLB-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO C#CCN1C[C@H]2CC[N@@H+](C)C[C@@H]2C1 307631273 572628928 /nfs/dbraw/zinc/62/89/28/572628928.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 1 1 178.279 0.503 10 30 ACEEMO C#CCN1C[C@H]2CC[N@H+](C)C[C@@H]2C1 307631273 572628932 /nfs/dbraw/zinc/62/89/32/572628932.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 1 1 178.279 0.503 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@@](F)(CO)C1 306451985 572629447 /nfs/dbraw/zinc/62/94/47/572629447.db2.gz TWDDVLJQGWHJEW-IUCAKERBSA-N 1 1 173.231 0.967 10 30 ACEEMO C#C[C@H](CC)N[C@H]1CC[NH2+]C[C@H]1C 306475081 572629697 /nfs/dbraw/zinc/62/96/97/572629697.db2.gz HEYJXTOZFBYDBL-MXWKQRLJSA-N 1 1 180.295 0.986 10 30 ACEEMO C=CCCN1CC2=C(C[NH2+]C2)C1 306429461 572629880 /nfs/dbraw/zinc/62/98/80/572629880.db2.gz PBCZZRMLTXEVAO-UHFFFAOYSA-N 1 1 164.252 0.778 10 30 ACEEMO C[C@H]1CCN(C)[C@@H](CC#N)C[N@H+]1C 251773001 572629899 /nfs/dbraw/zinc/62/98/99/572629899.db2.gz VIVGJHDQULGAOW-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@@](O)(C#C)C1 307622471 572631676 /nfs/dbraw/zinc/63/16/76/572631676.db2.gz PXXULXKAXABLEZ-NSHDSACASA-N 1 1 177.247 0.470 10 30 ACEEMO CC(C)[N@@H+](CCO)C[C@@H](C)C#N 47979424 572630248 /nfs/dbraw/zinc/63/02/48/572630248.db2.gz AEDUDZBROJWLDT-VIFPVBQESA-N 1 1 170.256 0.849 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@@H]1CNC(=O)O1 307690618 572630509 /nfs/dbraw/zinc/63/05/09/572630509.db2.gz OZAITZREVZKWMV-YUMQZZPRSA-N 1 1 182.223 0.048 10 30 ACEEMO CC(C)[N@H+]1C[C@@H](C)N[C@H](CC#N)C1 251772176 572630564 /nfs/dbraw/zinc/63/05/64/572630564.db2.gz VHBWRTAEPAQMNQ-NXEZZACHSA-N 1 1 181.283 0.971 10 30 ACEEMO COC(=O)C[C@H]([NH3+])c1cocc1C#N 238364560 572630407 /nfs/dbraw/zinc/63/04/07/572630407.db2.gz LYUMZZMWZDPRBF-QMMMGPOBSA-N 1 1 194.190 0.714 10 30 ACEEMO CC#C[C@@]1(O)CC[N@@H+](C)[C@H](C)C1 306454682 572631103 /nfs/dbraw/zinc/63/11/03/572631103.db2.gz PQLAGJGDMZLSTO-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#C[C@H]([NH2+]CCN)C(C)C 306479519 572631330 /nfs/dbraw/zinc/63/13/30/572631330.db2.gz FMKJMTYBYGDQFQ-QMMMGPOBSA-N 1 1 140.230 0.193 10 30 ACEEMO C=CCN1C[C@@H](C)[N@H+](C)C[C@@H]1CO 251768301 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/nfs/dbraw/zinc/63/26/86/572632686.db2.gz TWDDVLJQGWHJEW-RKDXNWHRSA-N 1 1 173.231 0.967 10 30 ACEEMO CCN(C)N=C1C[N@H+](C)C[C@H]1C 388415259 572632726 /nfs/dbraw/zinc/63/27/26/572632726.db2.gz ATIJZDXUTAGEMQ-MRVPVSSYSA-N 1 1 169.272 0.876 10 30 ACEEMO CCN(C)N=C1C[N@@H+](C)C[C@H]1C 388415259 572632729 /nfs/dbraw/zinc/63/27/29/572632729.db2.gz ATIJZDXUTAGEMQ-MRVPVSSYSA-N 1 1 169.272 0.876 10 30 ACEEMO C[C@@H]1CCN(C)[C@@H](CC#N)C[N@H+]1C 251773003 572633005 /nfs/dbraw/zinc/63/30/05/572633005.db2.gz VIVGJHDQULGAOW-ZJUUUORDSA-N 1 1 181.283 0.924 10 30 ACEEMO C#CC[N@H+](C)[C@H]1C[C@@H](OC)C1 306419304 572633298 /nfs/dbraw/zinc/63/32/98/572633298.db2.gz WXTDLIDDETWVFA-DTORHVGOSA-N 1 1 153.225 0.729 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CCC[C@H](CO)C1 48246880 572638392 /nfs/dbraw/zinc/63/83/92/572638392.db2.gz OJOMWSWIXXIEPC-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO C#C[C@H](CC)N[C@@H]1CC[NH2+]C[C@H]1C 306475079 572633932 /nfs/dbraw/zinc/63/39/32/572633932.db2.gz HEYJXTOZFBYDBL-GMTAPVOTSA-N 1 1 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10 30 ACEEMO C#CCC[N@H+]1CC[S@](=O)CC[C@@H]1C 307662669 572635732 /nfs/dbraw/zinc/63/57/32/572635732.db2.gz HSJLDQMLWJNLKZ-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@@H+]1CC[S@](=O)CC[C@@H]1C 307662669 572635736 /nfs/dbraw/zinc/63/57/36/572635736.db2.gz HSJLDQMLWJNLKZ-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@H]1CC(N)=O 308080826 572635802 /nfs/dbraw/zinc/63/58/02/572635802.db2.gz ITKJLXRGMGQEID-MRVPVSSYSA-N 1 1 168.240 0.512 10 30 ACEEMO C#CCC[N@H+]1CC[S@@](=O)CC[C@@H]1C 307662668 572636306 /nfs/dbraw/zinc/63/63/06/572636306.db2.gz HSJLDQMLWJNLKZ-GWCFXTLKSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@@H+]1CC[S@@](=O)CC[C@@H]1C 307662668 572636309 /nfs/dbraw/zinc/63/63/09/572636309.db2.gz HSJLDQMLWJNLKZ-GWCFXTLKSA-N 1 1 199.319 0.853 10 30 ACEEMO C=CCN1CCCN(C)[C@H](C[NH3+])C1 250359169 572636601 /nfs/dbraw/zinc/63/66/01/572636601.db2.gz BLMOYVQSKMULLU-SNVBAGLBSA-N 1 1 183.299 0.137 10 30 ACEEMO C=CCN1C[C@@H](C)C[N@H+](C)C[C@H]1CO 251812403 572637639 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1 1 198.310 0.561 10 30 ACEEMO C=CCN1C[C@H](C)C[N@H+](C)C[C@H]1CO 251812401 572637968 /nfs/dbraw/zinc/63/79/68/572637968.db2.gz YYDKITVINOJJLT-MNOVXSKESA-N 1 1 198.310 0.417 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C)CN(C)C[C@H]1CO 251812401 572637970 /nfs/dbraw/zinc/63/79/70/572637970.db2.gz YYDKITVINOJJLT-MNOVXSKESA-N 1 1 198.310 0.417 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)CN(C)C[C@H]1CO 251812401 572637976 /nfs/dbraw/zinc/63/79/76/572637976.db2.gz YYDKITVINOJJLT-MNOVXSKESA-N 1 1 198.310 0.417 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](C/C=C/Cl)C1 306446079 572638091 /nfs/dbraw/zinc/63/80/91/572638091.db2.gz UMXJOXUEVRBECB-HYYFJVDXSA-N 1 1 185.654 0.809 10 30 ACEEMO C#CC[C@@H](C)NC(=O)[C@H]1CC[N@@H+](C)C1 307605224 572638292 /nfs/dbraw/zinc/63/82/92/572638292.db2.gz XWVIBWOQVWCHPM-ZJUUUORDSA-N 1 1 194.278 0.466 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C)N[C@H](CC#N)C1 251809168 572638331 /nfs/dbraw/zinc/63/83/31/572638331.db2.gz YQADYCUKAVABBJ-VHSXEESVSA-N 1 1 179.267 0.748 10 30 ACEEMO C[C@H](CC#N)[N@H+]1CCC[C@H](CO)C1 48246883 572638503 /nfs/dbraw/zinc/63/85/03/572638503.db2.gz OJOMWSWIXXIEPC-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](C/C=C/C)C1 306442199 572638676 /nfs/dbraw/zinc/63/86/76/572638676.db2.gz WTVUKWDIWYDYSB-RXNUUUNCSA-N 1 1 165.236 0.633 10 30 ACEEMO C#CCC[NH+]1CC(OCC)C1 307651566 572638860 /nfs/dbraw/zinc/63/88/60/572638860.db2.gz ITNXPQRUTGPBOW-UHFFFAOYSA-N 1 1 153.225 0.730 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H]([NH3+])C1 301053587 572638869 /nfs/dbraw/zinc/63/88/69/572638869.db2.gz YNRAPNUCBKGXDO-JGVFFNPUSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H]([NH3+])C1 301053587 572638873 /nfs/dbraw/zinc/63/88/73/572638873.db2.gz YNRAPNUCBKGXDO-JGVFFNPUSA-N 1 1 184.239 0.049 10 30 ACEEMO C#CCCC(=O)[C@@H]1[NH2+]CCO[C@H]1C 306403906 572639051 /nfs/dbraw/zinc/63/90/51/572639051.db2.gz UANKKYYRUGTTHT-WCBMZHEXSA-N 1 1 181.235 0.346 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](C)C[C@H](O)C1 307680789 572639054 /nfs/dbraw/zinc/63/90/54/572639054.db2.gz VLHLRAIPVIIYIX-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C[C@@]1(O)CC[N@H+](CC)C1 306460814 572639152 /nfs/dbraw/zinc/63/91/52/572639152.db2.gz FFNYSIDZTBCZAH-MRVPVSSYSA-N 1 1 141.214 0.629 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C)N[C@H](CC#N)C1 251809165 572639479 /nfs/dbraw/zinc/63/94/79/572639479.db2.gz YQADYCUKAVABBJ-NXEZZACHSA-N 1 1 179.267 0.748 10 30 ACEEMO C=CCN1CCC[N@H+](C)[C@H](CO)C1 250364515 572639602 /nfs/dbraw/zinc/63/96/02/572639602.db2.gz FFJQLLWTXGQPOR-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@H+]1CCCN(C)[C@H](CO)C1 250364515 572639606 /nfs/dbraw/zinc/63/96/06/572639606.db2.gz FFJQLLWTXGQPOR-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@@H+]1CCCN(C)[C@H](CO)C1 250364515 572639608 /nfs/dbraw/zinc/63/96/08/572639608.db2.gz FFJQLLWTXGQPOR-JTQLQIEISA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@]12CCOC2=O 307689109 572639657 /nfs/dbraw/zinc/63/96/57/572639657.db2.gz GHNWESRYPPYDTN-JTQLQIEISA-N 1 1 181.235 0.954 10 30 ACEEMO C=CC[N@H+]1CCC[C@@]12CCOC2=O 307689109 572639662 /nfs/dbraw/zinc/63/96/62/572639662.db2.gz GHNWESRYPPYDTN-JTQLQIEISA-N 1 1 181.235 0.954 10 30 ACEEMO C[C@H]1C[N@H+](C2CC2)C[C@@H](CC#N)N1 251808068 572639837 /nfs/dbraw/zinc/63/98/37/572639837.db2.gz YNSXFPNNHDIIJE-DTWKUNHWSA-N 1 1 179.267 0.725 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1cnc[nH]1 308083798 572640037 /nfs/dbraw/zinc/64/00/37/572640037.db2.gz LNWUYDVTEOAHNV-ZETCQYMHSA-N 1 1 167.212 0.046 10 30 ACEEMO C[C@@H](CC#N)[NH+]1CCC(C(N)=O)CC1 48208966 572640153 /nfs/dbraw/zinc/64/01/53/572640153.db2.gz DWIRCUQOIGOQAI-QMMMGPOBSA-N 1 1 195.266 0.486 10 30 ACEEMO CC[N@H+]1C[C@@H](CC#N)NC[C@H]1C 250365244 572640189 /nfs/dbraw/zinc/64/01/89/572640189.db2.gz URYOVZNMBGZXIM-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1C[N@H+](C2CC2)C[C@@H](CC#N)N1 251808069 572640477 /nfs/dbraw/zinc/64/04/77/572640477.db2.gz YNSXFPNNHDIIJE-RKDXNWHRSA-N 1 1 179.267 0.725 10 30 ACEEMO C#CC[C@H](C)[NH2+][C@@H](C)[C@@H](C)N 307615279 572640205 /nfs/dbraw/zinc/64/02/05/572640205.db2.gz OEEJXBKJZQVWRO-YIZRAAEISA-N 1 1 154.257 0.724 10 30 ACEEMO C[C@H](CC#N)[NH+]1CCC(O)CC1 48209000 572640377 /nfs/dbraw/zinc/64/03/77/572640377.db2.gz MLXOFYOGXCMTBB-MRVPVSSYSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@H](CC#N)[NH+]1CCC(C(N)=O)CC1 48208969 572640690 /nfs/dbraw/zinc/64/06/90/572640690.db2.gz DWIRCUQOIGOQAI-MRVPVSSYSA-N 1 1 195.266 0.486 10 30 ACEEMO C=C1C[C@H]2C[C@H](O)[C@@H](C1)[N@H+]2C 306471274 572641103 /nfs/dbraw/zinc/64/11/03/572641103.db2.gz ZDRYUQHGHYTNFA-YIZRAAEISA-N 1 1 153.225 0.770 10 30 ACEEMO C#CCCC(=O)[C@H]1[NH2+]CCO[C@@H]1C 306403904 572641157 /nfs/dbraw/zinc/64/11/57/572641157.db2.gz UANKKYYRUGTTHT-SCZZXKLOSA-N 1 1 181.235 0.346 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCC(C)=O 307641704 572641415 /nfs/dbraw/zinc/64/14/15/572641415.db2.gz JOPOAFKUSCYZNK-QMMMGPOBSA-N 1 1 153.225 0.919 10 30 ACEEMO C[C@H](CC#N)[NH+]1CCC(CO)CC1 48246655 572641714 /nfs/dbraw/zinc/64/17/14/572641714.db2.gz PJVNIDOTHVYMJS-SECBINFHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC#CC[NH2+][C@]1(CN)CC[C@@H]2C[C@@H]21 306408760 572641801 /nfs/dbraw/zinc/64/18/01/572641801.db2.gz ZPFYMQJCOVRZHY-VWYCJHECSA-N 1 1 178.279 0.727 10 30 ACEEMO C=CCN1C[C@H](C)NC[C@@H]1C[NH+](C)C 251821379 572646775 /nfs/dbraw/zinc/64/67/75/572646775.db2.gz ZUIXNEYIZMZEDS-WDEREUQCSA-N 1 1 197.326 0.396 10 30 ACEEMO C[C@H](CC#N)N1CCC[N@@H+](C)CC1 48246620 572642107 /nfs/dbraw/zinc/64/21/07/572642107.db2.gz ZICGOKATHDLSGH-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO C#CC[C@H](C)[NH2+][C@H](C)[C@H](C)N 307615278 572642297 /nfs/dbraw/zinc/64/22/97/572642297.db2.gz OEEJXBKJZQVWRO-XHNCKOQMSA-N 1 1 154.257 0.724 10 30 ACEEMO CC[C@H](C)[N@H+]1CCN[C@@H](CC#N)C1 251784169 572642364 /nfs/dbraw/zinc/64/23/64/572642364.db2.gz JHQMSTRSNQWLBL-UWVGGRQHSA-N 1 1 181.283 0.972 10 30 ACEEMO C#CC[NH2+][C@]1(CN)CC[C@H]2C[C@H]21 306409888 572642366 /nfs/dbraw/zinc/64/23/66/572642366.db2.gz IZWADNJKJIRFSM-AEJSXWLSSA-N 1 1 164.252 0.337 10 30 ACEEMO C=CC[N@H+]1[C@H](CO)CN(C)C[C@H]1C 251816601 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VTCCSWGSGLUKQF-VHSXEESVSA-N 1 1 194.278 0.850 10 30 ACEEMO C=C(CC)C[NH2+]Cc1nncn1C 85058276 572643563 /nfs/dbraw/zinc/64/35/63/572643563.db2.gz ATEINYVVMDEGNH-UHFFFAOYSA-N 1 1 180.255 0.871 10 30 ACEEMO CCCN1CC[NH2+]CC1=NO 256009977 572643579 /nfs/dbraw/zinc/64/35/79/572643579.db2.gz WWFVHLIIQYTVOE-UHFFFAOYSA-N 1 1 157.217 0.089 10 30 ACEEMO C#CC[N@H+]1[C@H](C)CCC[C@@H]1CO 306406221 572643742 /nfs/dbraw/zinc/64/37/42/572643742.db2.gz XQSCJXRFDUSLEE-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)[C@H]1C[C@@H]1CO 307616065 572643880 /nfs/dbraw/zinc/64/38/80/572643880.db2.gz PIHUHYJVBPFYCT-YIZRAAEISA-N 1 1 153.225 0.321 10 30 ACEEMO C[C@@H]1C[N@H+](CCO)C[C@@H](C#N)C12CC2 251776931 572644197 /nfs/dbraw/zinc/64/41/97/572644197.db2.gz VTCCSWGSGLUKQF-NXEZZACHSA-N 1 1 194.278 0.850 10 30 ACEEMO C[C@@H]1C[N@@H+](CCO)C[C@@H](C#N)C12CC2 251776931 572644200 /nfs/dbraw/zinc/64/42/00/572644200.db2.gz VTCCSWGSGLUKQF-NXEZZACHSA-N 1 1 194.278 0.850 10 30 ACEEMO C=CCN1[C@@H](C)C[N@@H+](C)C[C@H]1CCO 251798591 572644376 /nfs/dbraw/zinc/64/43/76/572644376.db2.gz XSRLMUAOLCHCFW-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1[C@@H](C)CN(C)C[C@H]1CCO 251798591 572644378 /nfs/dbraw/zinc/64/43/78/572644378.db2.gz XSRLMUAOLCHCFW-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1[C@@H](C)CN(C)C[C@H]1CCO 251798591 572644381 /nfs/dbraw/zinc/64/43/81/572644381.db2.gz XSRLMUAOLCHCFW-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO Cc1[nH+]ccn1[C@@H](C)C/C(N)=N/O 48258123 572644410 /nfs/dbraw/zinc/64/44/10/572644410.db2.gz CYKLSWZAHPXEAY-LURJTMIESA-N 1 1 182.227 0.889 10 30 ACEEMO Cc1[nH+]ccn1[C@H](C)C/C(N)=N/O 48258125 572644446 /nfs/dbraw/zinc/64/44/46/572644446.db2.gz CYKLSWZAHPXEAY-ZCFIWIBFSA-N 1 1 182.227 0.889 10 30 ACEEMO C=CC[N@H+]1C[C@H](C)N(C)C[C@@H]1CCO 251792236 572644454 /nfs/dbraw/zinc/64/44/54/572644454.db2.gz XEEJTTPUTAKWCB-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C)N(C)C[C@@H]1CCO 251792236 572644457 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153.185 0.954 10 30 ACEEMO CC[N@@H+](C)[C@H](C)C/C(N)=N/O 48257907 572645485 /nfs/dbraw/zinc/64/54/85/572645485.db2.gz ZXTDNLXQVWKVFB-ZCFIWIBFSA-N 1 1 159.233 0.463 10 30 ACEEMO C=C(CC)C[C@H]([NH3+])C(=O)OC 85059297 572645584 /nfs/dbraw/zinc/64/55/84/572645584.db2.gz OAECSXNQUNHOGD-ZETCQYMHSA-N 1 1 157.213 0.843 10 30 ACEEMO CC#CC[C@H]([NH2+]C)c1cnn(C)n1 306426249 572646051 /nfs/dbraw/zinc/64/60/51/572646051.db2.gz TXVVJMHGRDPTEH-QMMMGPOBSA-N 1 1 178.239 0.489 10 30 ACEEMO C=CCN1[C@@H](C)C[N@@H+](C)C[C@H]1CO 251816597 572646085 /nfs/dbraw/zinc/64/60/85/572646085.db2.gz ZGXLZKXEMSLBSA-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1[C@@H](C)CN(C)C[C@H]1CO 251816597 572646090 /nfs/dbraw/zinc/64/60/90/572646090.db2.gz ZGXLZKXEMSLBSA-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@H+]1[C@@H](C)CN(C)C[C@H]1CO 251816597 572646096 /nfs/dbraw/zinc/64/60/96/572646096.db2.gz ZGXLZKXEMSLBSA-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](C)OC 306458106 572646275 /nfs/dbraw/zinc/64/62/75/572646275.db2.gz XQTPYUQEOLTRNS-MRVPVSSYSA-N 1 1 141.214 0.586 10 30 ACEEMO C=CC[C@H](N)C[NH2+]C1CC1 307625042 572646640 /nfs/dbraw/zinc/64/66/40/572646640.db2.gz OZWIVBASTLOOLG-ZETCQYMHSA-N 1 1 140.230 0.642 10 30 ACEEMO C=CCCC(=O)NC1=[NH+]N(C)CC1 307679093 572646875 /nfs/dbraw/zinc/64/68/75/572646875.db2.gz LPHAMBDUTPZYJE-UHFFFAOYSA-N 1 1 181.239 0.718 10 30 ACEEMO C=C1CCC[N@@H+](Cn2cnnc2)C1 306496702 572646944 /nfs/dbraw/zinc/64/69/44/572646944.db2.gz FCEHGCLMSWFJHA-UHFFFAOYSA-N 1 1 178.239 0.888 10 30 ACEEMO C=CCN1C[C@@H](C)NC[C@@H]1C[NH+](C)C 251821377 572647045 /nfs/dbraw/zinc/64/70/45/572647045.db2.gz ZUIXNEYIZMZEDS-GHMZBOCLSA-N 1 1 197.326 0.396 10 30 ACEEMO C#CC[N@H+]1[C@@H](C)CCC[C@@H]1CO 306406233 572647391 /nfs/dbraw/zinc/64/73/91/572647391.db2.gz XQSCJXRFDUSLEE-VHSXEESVSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](CO)[C@@H]1C 306460492 572647526 /nfs/dbraw/zinc/64/75/26/572647526.db2.gz CLWZZAYGVDELNJ-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@H](C)CC#N 307852230 572647550 /nfs/dbraw/zinc/64/75/50/572647550.db2.gz BWIUUPKAPZQEBY-SFYZADRCSA-N 1 1 154.213 0.425 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)[C@@H]1C[C@@H]1CO 307616063 572647721 /nfs/dbraw/zinc/64/77/21/572647721.db2.gz PIHUHYJVBPFYCT-DJLDLDEBSA-N 1 1 153.225 0.321 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CC2(C)CC2)C1 306452632 572647983 /nfs/dbraw/zinc/64/79/83/572647983.db2.gz NFZMNQJDJOPKQY-LLVKDONJSA-N 1 1 179.263 0.857 10 30 ACEEMO C=CCN1[C@H](CO)C[N@H+](C)C[C@H]1C 251816601 572648060 /nfs/dbraw/zinc/64/80/60/572648060.db2.gz ZGXLZKXEMSLBSA-ZJUUUORDSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1[C@H](CO)CN(C)C[C@H]1C 251816601 572648066 /nfs/dbraw/zinc/64/80/66/572648066.db2.gz ZGXLZKXEMSLBSA-ZJUUUORDSA-N 1 1 184.283 0.169 10 30 ACEEMO C#CCCC(=O)[C@H]1[NH2+]CCO[C@H]1C 306403908 572648137 /nfs/dbraw/zinc/64/81/37/572648137.db2.gz UANKKYYRUGTTHT-WPRPVWTQSA-N 1 1 181.235 0.346 10 30 ACEEMO CC#C[C@]1(O)CC[N@@H+](C)[C@H](C)C1 306454697 572648442 /nfs/dbraw/zinc/64/84/42/572648442.db2.gz PQLAGJGDMZLSTO-ZJUUUORDSA-N 1 1 167.252 0.855 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@@H](C)CC#N 307852231 572648700 /nfs/dbraw/zinc/64/87/00/572648700.db2.gz BWIUUPKAPZQEBY-YUMQZZPRSA-N 1 1 154.213 0.425 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1ncc[nH]1 308085050 572648770 /nfs/dbraw/zinc/64/87/70/572648770.db2.gz MYWILGUGSLVCGN-ZETCQYMHSA-N 1 1 167.212 0.046 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@H](C)CC#N 307852228 572649690 /nfs/dbraw/zinc/64/96/90/572649690.db2.gz BWIUUPKAPZQEBY-HTQZYQBOSA-N 1 1 154.213 0.425 10 30 ACEEMO CC[N@@H+](C)CCNC(=O)C1(C#N)CC1 87671736 572650421 /nfs/dbraw/zinc/65/04/21/572650421.db2.gz HYQSALCITNVHIB-UHFFFAOYSA-N 1 1 195.266 0.358 10 30 ACEEMO CC#C[C@]1(O)CC[N@@H+](C)[C@@H](C)C1 306454687 572649955 /nfs/dbraw/zinc/64/99/55/572649955.db2.gz PQLAGJGDMZLSTO-UWVGGRQHSA-N 1 1 167.252 0.855 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@@H](C)CC#N 307852229 572650140 /nfs/dbraw/zinc/65/01/40/572650140.db2.gz BWIUUPKAPZQEBY-JGVFFNPUSA-N 1 1 154.213 0.425 10 30 ACEEMO C=CCN[C@@H](C)[C@@H](C)[NH3+] 306486044 572650876 /nfs/dbraw/zinc/65/08/76/572650876.db2.gz WMTJXLZIYFNEGF-RQJHMYQMSA-N 1 1 128.219 0.498 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]([NH3+])C1 301053586 572650903 /nfs/dbraw/zinc/65/09/03/572650903.db2.gz YNRAPNUCBKGXDO-HTQZYQBOSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C(CC)C[N@@H+](C)C[C@@H](O)COC 85070493 572650491 /nfs/dbraw/zinc/65/04/91/572650491.db2.gz ZUSJRDLNRMIIPL-SNVBAGLBSA-N 1 1 187.283 0.892 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@](F)(CO)C1 306451984 572650565 /nfs/dbraw/zinc/65/05/65/572650565.db2.gz TWDDVLJQGWHJEW-DTWKUNHWSA-N 1 1 173.231 0.967 10 30 ACEEMO C=CC[NH2+][C@@H](C)[C@@H](C)N 306486044 572650879 /nfs/dbraw/zinc/65/08/79/572650879.db2.gz WMTJXLZIYFNEGF-RQJHMYQMSA-N 1 1 128.219 0.498 10 30 ACEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]([NH3+])C1 301053586 572650900 /nfs/dbraw/zinc/65/09/00/572650900.db2.gz YNRAPNUCBKGXDO-HTQZYQBOSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CC[C@@](F)(CO)C1 306451983 572651569 /nfs/dbraw/zinc/65/15/69/572651569.db2.gz TWDDVLJQGWHJEW-BDAKNGLRSA-N 1 1 173.231 0.967 10 30 ACEEMO C/C=C\CSC(=N)NC(N)=[NH2+] 307856757 572651638 /nfs/dbraw/zinc/65/16/38/572651638.db2.gz FBLXHWBBCUHVHF-IHWYPQMZSA-N 1 1 172.257 0.504 10 30 ACEEMO C#CC[C@H](C)[NH2+][C@@H](C)[C@H](C)N 307615276 572652305 /nfs/dbraw/zinc/65/23/05/572652305.db2.gz OEEJXBKJZQVWRO-CIUDSAMLSA-N 1 1 154.257 0.724 10 30 ACEEMO C#CC[N@H+](C)CCCCOC 307856923 572652549 /nfs/dbraw/zinc/65/25/49/572652549.db2.gz CZJAFTUGSKABCO-UHFFFAOYSA-N 1 1 155.241 0.978 10 30 ACEEMO C[C@H](C#N)C[NH2+]CCN1CCCC1 48299356 572652567 /nfs/dbraw/zinc/65/25/67/572652567.db2.gz RTFHPTNGCTUYRK-SNVBAGLBSA-N 1 1 181.283 0.831 10 30 ACEEMO C=CCN[C@H](C)[C@H](C)[NH3+] 306486042 572652655 /nfs/dbraw/zinc/65/26/55/572652655.db2.gz WMTJXLZIYFNEGF-NKWVEPMBSA-N 1 1 128.219 0.498 10 30 ACEEMO C=CC[NH2+][C@H](C)[C@H](C)N 306486042 572652658 /nfs/dbraw/zinc/65/26/58/572652658.db2.gz WMTJXLZIYFNEGF-NKWVEPMBSA-N 1 1 128.219 0.498 10 30 ACEEMO C=C(CC)C[N@@H+](C)C[C@H](O)COC 85070492 572652797 /nfs/dbraw/zinc/65/27/97/572652797.db2.gz ZUSJRDLNRMIIPL-JTQLQIEISA-N 1 1 187.283 0.892 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](CC=C)C1 306416368 572653002 /nfs/dbraw/zinc/65/30/02/572653002.db2.gz RBAMCWHTKLAYCJ-VIFPVBQESA-N 1 1 151.209 0.242 10 30 ACEEMO C=C1C[C@@H]2CC[C@H](O)C[N@@H+]2C1 306433038 572653043 /nfs/dbraw/zinc/65/30/43/572653043.db2.gz VMVTUSKMUHEFIS-IUCAKERBSA-N 1 1 153.225 0.772 10 30 ACEEMO Cc1[nH+]c(C=NC#N)c(N)n1C 307857170 572653126 /nfs/dbraw/zinc/65/31/26/572653126.db2.gz ICMVLWLLBFUQPY-UHFFFAOYSA-N 1 1 163.184 0.211 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](CO)[C@@H]1C 306460490 572653142 /nfs/dbraw/zinc/65/31/42/572653142.db2.gz CLWZZAYGVDELNJ-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CCCN1C(=O)CC#N 235282489 572653256 /nfs/dbraw/zinc/65/32/56/572653256.db2.gz VXYIDNLZJFPTEL-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO C#CC[C@@H](C)NC(=O)[C@@H]1CC[N@@H+](C)C1 307605221 572653573 /nfs/dbraw/zinc/65/35/73/572653573.db2.gz XWVIBWOQVWCHPM-NXEZZACHSA-N 1 1 194.278 0.466 10 30 ACEEMO N=C(NC(N)=[NH2+])SC/C=C\Cl 307855654 572653817 /nfs/dbraw/zinc/65/38/17/572653817.db2.gz DPOPUJNNFIRHMD-UPHRSURJSA-N 1 1 192.675 0.680 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](O)C[C@@H]1CN(C)C 85083560 572654005 /nfs/dbraw/zinc/65/40/05/572654005.db2.gz RLWPAJJRSWGXMU-GHMZBOCLSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCCN1C[C@H](O)C[C@@H]1C[NH+](C)C 85083560 572654008 /nfs/dbraw/zinc/65/40/08/572654008.db2.gz RLWPAJJRSWGXMU-GHMZBOCLSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[N@H+](C)[C@@H]1CCCNC1=O 307610382 572654411 /nfs/dbraw/zinc/65/44/11/572654411.db2.gz HIFLOCCRZBTLJQ-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C=CCC[N@@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084682 572654451 /nfs/dbraw/zinc/65/44/51/572654451.db2.gz UCLZVKQAHHNXFJ-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](O)C[C@H]1CN(C)C 85083557 572654487 /nfs/dbraw/zinc/65/44/87/572654487.db2.gz RLWPAJJRSWGXMU-WDEREUQCSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCCN1C[C@H](O)C[C@H]1C[NH+](C)C 85083557 572654490 /nfs/dbraw/zinc/65/44/90/572654490.db2.gz RLWPAJJRSWGXMU-WDEREUQCSA-N 1 1 196.294 0.007 10 30 ACEEMO C=CC[N@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85084644 572654497 /nfs/dbraw/zinc/65/44/97/572654497.db2.gz TWAMFKNQOCGBME-ZJUUUORDSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85084644 572654500 /nfs/dbraw/zinc/65/45/00/572654500.db2.gz TWAMFKNQOCGBME-ZJUUUORDSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084649 572654580 /nfs/dbraw/zinc/65/45/80/572654580.db2.gz TWAMFKNQOCGBME-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084649 572654586 /nfs/dbraw/zinc/65/45/86/572654586.db2.gz TWAMFKNQOCGBME-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C[C@@H]1CC[C@@H]2[NH2+]CC(=O)N[C@@H]2C1 307667051 572654991 /nfs/dbraw/zinc/65/49/91/572654991.db2.gz NZLLSZVBTMYOOZ-HRDYMLBCSA-N 1 1 180.251 0.429 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084771 572655081 /nfs/dbraw/zinc/65/50/81/572655081.db2.gz ZHHULGFXESZTFQ-HBNTYKKESA-N 1 1 198.310 0.558 10 30 ACEEMO C=C[C@H](C)N1C[C@H](O)C[C@@H]1C[NH+](C)C 85084771 572655086 /nfs/dbraw/zinc/65/50/86/572655086.db2.gz ZHHULGFXESZTFQ-HBNTYKKESA-N 1 1 198.310 0.558 10 30 ACEEMO C#C[C@H](CC)N[C@H]1CC[NH2+]C[C@@H]1C 306475078 572655288 /nfs/dbraw/zinc/65/52/88/572655288.db2.gz HEYJXTOZFBYDBL-AXFHLTTASA-N 1 1 180.295 0.986 10 30 ACEEMO C=CCON[C@H]1CC[N@H+](C)C1 307655232 572655335 /nfs/dbraw/zinc/65/53/35/572655335.db2.gz NYMHGWKHBOPJII-QMMMGPOBSA-N 1 1 156.229 0.398 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85084677 572655344 /nfs/dbraw/zinc/65/53/44/572655344.db2.gz UCLZVKQAHHNXFJ-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C[C@@H](CO)[N@@H+](C)C/C=C\CS 307861291 572655463 /nfs/dbraw/zinc/65/54/63/572655463.db2.gz BFYZXOVLKDPKSM-VEMNSZJBSA-N 1 1 175.297 0.785 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85084614 572655905 /nfs/dbraw/zinc/65/59/05/572655905.db2.gz CNUIKIFGEIUEHK-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)CN1C[C@@H](O)C[C@@H]1C[NH+](C)C 85084614 572655910 /nfs/dbraw/zinc/65/59/10/572655910.db2.gz CNUIKIFGEIUEHK-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H](O)C[C@H]1CN(C)C 85084675 572656060 /nfs/dbraw/zinc/65/60/60/572656060.db2.gz UCLZVKQAHHNXFJ-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@@H](O)C[C@H]1CN(C)C 85084642 572656088 /nfs/dbraw/zinc/65/60/88/572656088.db2.gz TWAMFKNQOCGBME-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](O)C[C@H]1CN(C)C 85084642 572656094 /nfs/dbraw/zinc/65/60/94/572656094.db2.gz TWAMFKNQOCGBME-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCN(C)C[C@H]1C 251861981 572656519 /nfs/dbraw/zinc/65/65/19/572656519.db2.gz SOFSAEUZEZEHIR-VHSXEESVSA-N 1 1 184.283 0.457 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](O)C[C@H]1CN(C)C 85083551 572656608 /nfs/dbraw/zinc/65/66/08/572656608.db2.gz RLWPAJJRSWGXMU-QWRGUYRKSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCCN1C[C@@H](O)C[C@H]1C[NH+](C)C 85083551 572656611 /nfs/dbraw/zinc/65/66/11/572656611.db2.gz RLWPAJJRSWGXMU-QWRGUYRKSA-N 1 1 196.294 0.007 10 30 ACEEMO C=CCC[N@@H+]1C[C@H](O)C[C@H]1CN(C)C 85084680 572656705 /nfs/dbraw/zinc/65/67/05/572656705.db2.gz UCLZVKQAHHNXFJ-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@H](O)C[C@H]1CN(C)C 85084646 572656724 /nfs/dbraw/zinc/65/67/24/572656724.db2.gz TWAMFKNQOCGBME-VHSXEESVSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[N@@H+]1C[C@H](O)C[C@H]1CN(C)C 85084646 572656729 /nfs/dbraw/zinc/65/67/29/572656729.db2.gz TWAMFKNQOCGBME-VHSXEESVSA-N 1 1 184.283 0.169 10 30 ACEEMO C#CCON[C@@H]1CCC[N@H+](C)C1 306457632 572656742 /nfs/dbraw/zinc/65/67/42/572656742.db2.gz BHLKKTCFLGWOOF-SECBINFHSA-N 1 1 168.240 0.235 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](O)C[C@@H]1CN(C)C 85083554 572656784 /nfs/dbraw/zinc/65/67/84/572656784.db2.gz RLWPAJJRSWGXMU-MNOVXSKESA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCCN1C[C@@H](O)C[C@@H]1C[NH+](C)C 85083554 572656789 /nfs/dbraw/zinc/65/67/89/572656789.db2.gz RLWPAJJRSWGXMU-MNOVXSKESA-N 1 1 196.294 0.007 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@H](O)C[C@@H]1CN(C)C 85084612 572656861 /nfs/dbraw/zinc/65/68/61/572656861.db2.gz CNUIKIFGEIUEHK-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)CN1C[C@H](O)C[C@@H]1C[NH+](C)C 85084612 572656866 /nfs/dbraw/zinc/65/68/66/572656866.db2.gz CNUIKIFGEIUEHK-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCN(C)C[C@@H]1C 251861979 572657942 /nfs/dbraw/zinc/65/79/42/572657942.db2.gz SOFSAEUZEZEHIR-UWVGGRQHSA-N 1 1 184.283 0.457 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](CO)[C@H]1C 306460487 572658101 /nfs/dbraw/zinc/65/81/01/572658101.db2.gz CLWZZAYGVDELNJ-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO CC(C)CC(N)=[NH+]OCCO 307858368 572658268 /nfs/dbraw/zinc/65/82/68/572658268.db2.gz DPOUHPWSWUAAFA-UHFFFAOYSA-N 1 1 160.217 0.314 10 30 ACEEMO CNC(=O)[C@H](C)[N@H+]1CCC[C@H](C=O)C1 54219362 572659570 /nfs/dbraw/zinc/65/95/70/572659570.db2.gz XHVGYFVYWJWBPY-IUCAKERBSA-N 1 1 198.266 0.032 10 30 ACEEMO CC#C[C@@]1(O)CC[N@H+]2CCC[C@H]21 307627481 572659054 /nfs/dbraw/zinc/65/90/54/572659054.db2.gz JFDXONAPNFCGSP-VHSXEESVSA-N 1 1 165.236 0.609 10 30 ACEEMO CNC(=O)[C@@H](C)[NH+]1CCC(C#N)CC1 70212653 572659600 /nfs/dbraw/zinc/65/96/00/572659600.db2.gz OUSZJWOZDXRISS-MRVPVSSYSA-N 1 1 195.266 0.356 10 30 ACEEMO CC(C)(O)C[N@H+]1CCC[C@@H](C=O)C1 54218758 572659494 /nfs/dbraw/zinc/65/94/94/572659494.db2.gz SBHPVWFBLXHKAN-SECBINFHSA-N 1 1 185.267 0.668 10 30 ACEEMO C[C@H](C=O)C[N@@H+]1CCO[C@H](C)C1 251931373 572660628 /nfs/dbraw/zinc/66/06/28/572660628.db2.gz YTXIDEQIOSZFIC-DTWKUNHWSA-N 1 1 171.240 0.542 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCO[C@H](C)C1 251931373 572660630 /nfs/dbraw/zinc/66/06/30/572660630.db2.gz YTXIDEQIOSZFIC-DTWKUNHWSA-N 1 1 171.240 0.542 10 30 ACEEMO C#CC[N@H+]1C[C@@H](F)C[C@H]1CO 306424421 572660657 /nfs/dbraw/zinc/66/06/57/572660657.db2.gz IIHUYSZYISAPDM-YUMQZZPRSA-N 1 1 157.188 0.024 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](F)C[C@H]1CO 306424421 572660659 /nfs/dbraw/zinc/66/06/59/572660659.db2.gz IIHUYSZYISAPDM-YUMQZZPRSA-N 1 1 157.188 0.024 10 30 ACEEMO C[C@H](C=O)C[N@@H+]1CCO[C@@H](C)C1 251931374 572660846 /nfs/dbraw/zinc/66/08/46/572660846.db2.gz YTXIDEQIOSZFIC-IUCAKERBSA-N 1 1 171.240 0.542 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCO[C@@H](C)C1 251931374 572660851 /nfs/dbraw/zinc/66/08/51/572660851.db2.gz YTXIDEQIOSZFIC-IUCAKERBSA-N 1 1 171.240 0.542 10 30 ACEEMO CC#CCC[N@@H+](C)[C@H](C)CN 307648778 572661596 /nfs/dbraw/zinc/66/15/96/572661596.db2.gz FFRDRWOYPHADRG-SECBINFHSA-N 1 1 154.257 0.679 10 30 ACEEMO C#CCC[N@H+]1CC[S@](=O)CC[C@H]1C 307662672 572661053 /nfs/dbraw/zinc/66/10/53/572661053.db2.gz HSJLDQMLWJNLKZ-ZWNOBZJWSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@@H+]1CC[S@](=O)CC[C@H]1C 307662672 572661057 /nfs/dbraw/zinc/66/10/57/572661057.db2.gz HSJLDQMLWJNLKZ-ZWNOBZJWSA-N 1 1 199.319 0.853 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CCC#CC)C1 306492853 572661455 /nfs/dbraw/zinc/66/14/55/572661455.db2.gz QOMODXBRXGYMAE-LLVKDONJSA-N 1 1 177.247 0.470 10 30 ACEEMO CC(C)(O)C[N@H+]1CCC[C@H](C=O)C1 54218756 572661588 /nfs/dbraw/zinc/66/15/88/572661588.db2.gz SBHPVWFBLXHKAN-VIFPVBQESA-N 1 1 185.267 0.668 10 30 ACEEMO CC#CCC[N@H+](C)[C@H](C)CN 307648778 572661593 /nfs/dbraw/zinc/66/15/93/572661593.db2.gz FFRDRWOYPHADRG-SECBINFHSA-N 1 1 154.257 0.679 10 30 ACEEMO C=CCN[C@H](C)[C@@H](C)[NH3+] 306486043 572661652 /nfs/dbraw/zinc/66/16/52/572661652.db2.gz WMTJXLZIYFNEGF-RNFRBKRXSA-N 1 1 128.219 0.498 10 30 ACEEMO C=CC[NH2+][C@H](C)[C@@H](C)N 306486043 572661653 /nfs/dbraw/zinc/66/16/53/572661653.db2.gz WMTJXLZIYFNEGF-RNFRBKRXSA-N 1 1 128.219 0.498 10 30 ACEEMO C[C@H](C=O)C[N@H+]1CCC(=O)NC[C@@H]1C 251926014 572662255 /nfs/dbraw/zinc/66/22/55/572662255.db2.gz YIVDVBJZGXVQOX-IUCAKERBSA-N 1 1 198.266 0.032 10 30 ACEEMO C#CC[N@H+](CC)CCF 306461988 572662322 /nfs/dbraw/zinc/66/23/22/572662322.db2.gz GORHKXOWOREJGI-UHFFFAOYSA-N 1 1 129.178 0.911 10 30 ACEEMO C#CC[N@@H+](CC)CCF 306461988 572662326 /nfs/dbraw/zinc/66/23/26/572662326.db2.gz GORHKXOWOREJGI-UHFFFAOYSA-N 1 1 129.178 0.911 10 30 ACEEMO CNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C=O)C1 54219364 572662354 /nfs/dbraw/zinc/66/23/54/572662354.db2.gz XHVGYFVYWJWBPY-BDAKNGLRSA-N 1 1 198.266 0.032 10 30 ACEEMO C=C(Cl)C[NH2+]CC1CN(C)C1 307657188 572662725 /nfs/dbraw/zinc/66/27/25/572662725.db2.gz RVJABGBBZVGPQG-UHFFFAOYSA-N 1 1 174.675 0.890 10 30 ACEEMO C#CCCC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 306403903 572662759 /nfs/dbraw/zinc/66/27/59/572662759.db2.gz UANKKYYRUGTTHT-PSASIEDQSA-N 1 1 181.235 0.346 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CCC#CC)C1 306492854 572663039 /nfs/dbraw/zinc/66/30/39/572663039.db2.gz QOMODXBRXGYMAE-NSHDSACASA-N 1 1 177.247 0.470 10 30 ACEEMO CNC(=O)[C@H](C)[NH+]1CCC(C#N)CC1 70212652 572663170 /nfs/dbraw/zinc/66/31/70/572663170.db2.gz OUSZJWOZDXRISS-QMMMGPOBSA-N 1 1 195.266 0.356 10 30 ACEEMO CCn1cc(C#N)c([NH+]=CN(C)C)n1 714523560 572663826 /nfs/dbraw/zinc/66/38/26/572663826.db2.gz RPXHBALLBAWEPN-UHFFFAOYSA-N 1 1 191.238 0.996 10 30 ACEEMO C=CCNC(=O)[C@H]1C[N@H+](C)C[C@H]1C 306400985 572664141 /nfs/dbraw/zinc/66/41/41/572664141.db2.gz OZQJFLNCPNEWTP-BDAKNGLRSA-N 1 1 182.267 0.486 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)c1ccc[nH]1 306419478 572664170 /nfs/dbraw/zinc/66/41/70/572664170.db2.gz XOWJRJNUVVVEHC-ZETCQYMHSA-N 1 1 162.192 0.548 10 30 ACEEMO C#CC[N@H+](CC)CC1COC1 307682736 572664295 /nfs/dbraw/zinc/66/42/95/572664295.db2.gz FYAIEBXSZWUDHP-UHFFFAOYSA-N 1 1 153.225 0.588 10 30 ACEEMO COC[C@H](C)C[N@@H+](C)CCC=O 308088514 572665058 /nfs/dbraw/zinc/66/50/58/572665058.db2.gz RBDHXWQOPVGMAW-SECBINFHSA-N 1 1 173.256 0.790 10 30 ACEEMO O=C[C@@H]1CCCC[N@@H+]1[C@@H]1CCC[C@@H]1O 54237754 572665448 /nfs/dbraw/zinc/66/54/48/572665448.db2.gz MAOYQKOMJXHZPW-AXFHLTTASA-N 1 1 197.278 0.953 10 30 ACEEMO C=CCNC(=O)[C@H]1C[N@H+](C)C[C@@H]1C 306400987 572665722 /nfs/dbraw/zinc/66/57/22/572665722.db2.gz OZQJFLNCPNEWTP-IUCAKERBSA-N 1 1 182.267 0.486 10 30 ACEEMO COC[C@@H](C)C[N@@H+](C)CCC=O 308088515 572665783 /nfs/dbraw/zinc/66/57/83/572665783.db2.gz RBDHXWQOPVGMAW-VIFPVBQESA-N 1 1 173.256 0.790 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](C/C=C/Cl)C1 306446080 572665820 /nfs/dbraw/zinc/66/58/20/572665820.db2.gz UMXJOXUEVRBECB-SGRBOOSSSA-N 1 1 185.654 0.809 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](CC=C)C1 306416367 572665982 /nfs/dbraw/zinc/66/59/82/572665982.db2.gz RBAMCWHTKLAYCJ-SECBINFHSA-N 1 1 151.209 0.242 10 30 ACEEMO C=C(CC)CN(C)C[C@H](O)C[NH3+] 308088922 572666689 /nfs/dbraw/zinc/66/66/89/572666689.db2.gz ROBPOJQWZCGSHZ-SECBINFHSA-N 1 1 172.272 0.204 10 30 ACEEMO C#CC[N@H+](C)C1CC(OC)C1 306597974 572672302 /nfs/dbraw/zinc/67/23/02/572672302.db2.gz WXTDLIDDETWVFA-UHFFFAOYSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[NH2+][C@@H](CN)[C@@H](C)C(C)C 308091055 572672318 /nfs/dbraw/zinc/67/23/18/572672318.db2.gz SVLPSAXFROLZNL-UWVGGRQHSA-N 1 1 168.284 0.829 10 30 ACEEMO C#CCC[NH2+]Cc1cnsn1 307664277 572667095 /nfs/dbraw/zinc/66/70/95/572667095.db2.gz YSQNBBBQDGFPLJ-UHFFFAOYSA-N 1 1 167.237 0.651 10 30 ACEEMO CC#C[C@@]1(O)CC[N@@H+](C)[C@@H](C)C1 306454692 572667222 /nfs/dbraw/zinc/66/72/22/572667222.db2.gz PQLAGJGDMZLSTO-VHSXEESVSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CC[C@@]([NH3+])(CC(C)C)C(=O)OC 238388113 572667324 /nfs/dbraw/zinc/66/73/24/572667324.db2.gz VTSUKRFZMHMNDB-SNVBAGLBSA-N 1 1 183.251 0.926 10 30 ACEEMO C#C[C@H](CC)N[C@@H]1CC[NH2+]C[C@@H]1C 306475080 572667670 /nfs/dbraw/zinc/66/76/70/572667670.db2.gz HEYJXTOZFBYDBL-HBNTYKKESA-N 1 1 180.295 0.986 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@H+](C)C[C@H]21 306536631 572673130 /nfs/dbraw/zinc/67/31/30/572673130.db2.gz NJBCOSHLFOYOPV-NXEZZACHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2CN(C)C[C@H]21 306536631 572673132 /nfs/dbraw/zinc/67/31/32/572673132.db2.gz NJBCOSHLFOYOPV-NXEZZACHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2CN(C)C[C@H]21 306536631 572673135 /nfs/dbraw/zinc/67/31/35/572673135.db2.gz NJBCOSHLFOYOPV-NXEZZACHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@H+](C)C1(CO)CCCC1 306476271 572669039 /nfs/dbraw/zinc/66/90/39/572669039.db2.gz IVLKWXCRMWKVGE-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C=CCO[C@H]1CC[N@H+](C)C1 306544267 572669057 /nfs/dbraw/zinc/66/90/57/572669057.db2.gz XRGYGWNUJYJEQD-QMMMGPOBSA-N 1 1 141.214 0.893 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2C[C@H]21 307635403 572669767 /nfs/dbraw/zinc/66/97/67/572669767.db2.gz VDXRGFCOZDISMT-JGVFFNPUSA-N 1 1 121.183 0.714 10 30 ACEEMO C=C(CC)CN(C)C[C@@H](O)C[NH3+] 308088923 572669864 /nfs/dbraw/zinc/66/98/64/572669864.db2.gz ROBPOJQWZCGSHZ-VIFPVBQESA-N 1 1 172.272 0.204 10 30 ACEEMO C#C[C@H](C)[NH2+][C@]1(CN)C[C@@H](C)[C@@H]1C 306557793 572669942 /nfs/dbraw/zinc/66/99/42/572669942.db2.gz JJJLSNGWWYPUGK-RCWTZXSCSA-N 1 1 180.295 0.971 10 30 ACEEMO C=C[C@H](O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 307600298 572670818 /nfs/dbraw/zinc/67/08/18/572670818.db2.gz SGBUSAQXEIYZFC-GUBZILKMSA-N 1 1 183.251 0.397 10 30 ACEEMO C#CCNC(=O)C[N@H+]1[C@@H](C)C[C@H]1C 306596074 572671051 /nfs/dbraw/zinc/67/10/51/572671051.db2.gz UUUOVOVLKFXVJU-DTORHVGOSA-N 1 1 180.251 0.219 10 30 ACEEMO C#C[C@H](C)[NH2+][C@]1(CN)CCOC[C@H]1C 301042124 572671288 /nfs/dbraw/zinc/67/12/88/572671288.db2.gz WUMATPXACYMSPM-VWYCJHECSA-N 1 1 196.294 0.352 10 30 ACEEMO C#CC[NH+](CC#C)[C@H]1CCOC1 307699241 572671363 /nfs/dbraw/zinc/67/13/63/572671363.db2.gz OJWKMFYGCFAXCW-JTQLQIEISA-N 1 1 163.220 0.344 10 30 ACEEMO C#CCC[N@@H+]1CC[C@](O)(C#C)C1 306571912 572671893 /nfs/dbraw/zinc/67/18/93/572671893.db2.gz OKLDDXLGLGBCIK-SNVBAGLBSA-N 1 1 163.220 0.080 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@H]1CNC(=O)O1 307690609 572671997 /nfs/dbraw/zinc/67/19/97/572671997.db2.gz OZAITZREVZKWMV-HTQZYQBOSA-N 1 1 182.223 0.048 10 30 ACEEMO C=CCC[C@H]1C[C@]1([NH3+])C(=O)OC 238397055 572672065 /nfs/dbraw/zinc/67/20/65/572672065.db2.gz SVRAALOYXAPBNV-IONNQARKSA-N 1 1 169.224 0.843 10 30 ACEEMO C#CC[N@H+]1CC[C@]2(CCOC2)C1 306509293 572672148 /nfs/dbraw/zinc/67/21/48/572672148.db2.gz BIVJVYVHLUTLEM-JTQLQIEISA-N 1 1 165.236 0.732 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1nccs1 308091098 572672599 /nfs/dbraw/zinc/67/25/99/572672599.db2.gz TUKSICYMMVRTDC-ZETCQYMHSA-N 1 1 184.264 0.780 10 30 ACEEMO C=C[C@H](C)[N@@H+]1CCC[C@@H]1C(=O)NC 306567986 572672618 /nfs/dbraw/zinc/67/26/18/572672618.db2.gz ITHVCDNVBCLUIC-DTWKUNHWSA-N 1 1 182.267 0.771 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](CO)CC[C@@H]1C 306561969 572672940 /nfs/dbraw/zinc/67/29/40/572672940.db2.gz TWENFAXGVMXZJQ-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[NH2+][C@H](CN)[C@H](C)C(C)C 308091054 572673452 /nfs/dbraw/zinc/67/34/52/572673452.db2.gz SVLPSAXFROLZNL-NXEZZACHSA-N 1 1 168.284 0.829 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](OC)C1 234792429 572673839 /nfs/dbraw/zinc/67/38/39/572673839.db2.gz ZKJHUWAZKHNDMT-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO C#CC[NH2+][C@@H](CN)[C@H](C)C(C)C 308091057 572673682 /nfs/dbraw/zinc/67/36/82/572673682.db2.gz SVLPSAXFROLZNL-ZJUUUORDSA-N 1 1 168.284 0.829 10 30 ACEEMO C#CC[C@H](C)[NH2+][C@H](C)[C@@H](C)N 307615277 572673739 /nfs/dbraw/zinc/67/37/39/572673739.db2.gz OEEJXBKJZQVWRO-DJLDLDEBSA-N 1 1 154.257 0.724 10 30 ACEEMO C#CC[NH2+][C@H](CN)[C@@H](C)C(C)C 308091056 572673909 /nfs/dbraw/zinc/67/39/09/572673909.db2.gz SVLPSAXFROLZNL-VHSXEESVSA-N 1 1 168.284 0.829 10 30 ACEEMO C#CCN1CC[C@@H]2C[N@H+](C)C[C@@H]21 306536637 572674060 /nfs/dbraw/zinc/67/40/60/572674060.db2.gz NJBCOSHLFOYOPV-ZJUUUORDSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2CN(C)C[C@@H]21 306536637 572674064 /nfs/dbraw/zinc/67/40/64/572674064.db2.gz NJBCOSHLFOYOPV-ZJUUUORDSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2CN(C)C[C@@H]21 306536637 572674069 /nfs/dbraw/zinc/67/40/69/572674069.db2.gz NJBCOSHLFOYOPV-ZJUUUORDSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CCN1CC[C@H]2C[N@H+](C)C[C@@H]21 306536633 572674976 /nfs/dbraw/zinc/67/49/76/572674976.db2.gz NJBCOSHLFOYOPV-UWVGGRQHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2CN(C)C[C@@H]21 306536633 572674982 /nfs/dbraw/zinc/67/49/82/572674982.db2.gz NJBCOSHLFOYOPV-UWVGGRQHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]2CN(C)C[C@@H]21 306536633 572674985 /nfs/dbraw/zinc/67/49/85/572674985.db2.gz NJBCOSHLFOYOPV-UWVGGRQHSA-N 1 1 164.252 0.256 10 30 ACEEMO C#CC[N@H+]1CC[C@@]2(CCOC2)C1 306509294 572675157 /nfs/dbraw/zinc/67/51/57/572675157.db2.gz BIVJVYVHLUTLEM-SNVBAGLBSA-N 1 1 165.236 0.732 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cnc(N)o1 307688790 572675217 /nfs/dbraw/zinc/67/52/17/572675217.db2.gz FXTDBQVYTPDVLP-ZCFIWIBFSA-N 1 1 165.196 0.368 10 30 ACEEMO C#CCCC[N@H+]1CC[S@@](=O)C[C@@H]1C 306538612 572675364 /nfs/dbraw/zinc/67/53/64/572675364.db2.gz PEFXITXPLLLLKS-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCCC[N@@H+]1CC[S@@](=O)C[C@@H]1C 306538612 572675368 /nfs/dbraw/zinc/67/53/68/572675368.db2.gz PEFXITXPLLLLKS-GXFFZTMASA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@H+]1CC[S@@](=O)CC[C@H]1C 307662670 572675521 /nfs/dbraw/zinc/67/55/21/572675521.db2.gz HSJLDQMLWJNLKZ-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCC[N@@H+]1CC[S@@](=O)CC[C@H]1C 307662670 572675524 /nfs/dbraw/zinc/67/55/24/572675524.db2.gz HSJLDQMLWJNLKZ-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)C[C@H](C)CO 307624437 572675657 /nfs/dbraw/zinc/67/56/57/572675657.db2.gz NRFWHZGNYNPLEG-DTWKUNHWSA-N 1 1 155.241 0.568 10 30 ACEEMO C=C[C@H](C)NCC(C)(C)[NH3+] 306503477 572675784 /nfs/dbraw/zinc/67/57/84/572675784.db2.gz HWRWKNAWQKLTQK-ZETCQYMHSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C[C@H](C)[NH2+]CC(C)(C)N 306503477 572675787 /nfs/dbraw/zinc/67/57/87/572675787.db2.gz HWRWKNAWQKLTQK-ZETCQYMHSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C[C@@H]1CC[C@@H]2[NH2+]CC(=O)N[C@H]2C1 307667053 572675907 /nfs/dbraw/zinc/67/59/07/572675907.db2.gz NZLLSZVBTMYOOZ-VGMNWLOBSA-N 1 1 180.251 0.429 10 30 ACEEMO C=CCN1C[C@H]2C[N@@H+](C)C[C@H]2C1 306581679 572675913 /nfs/dbraw/zinc/67/59/13/572675913.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 1 1 166.268 0.666 10 30 ACEEMO C=CCN1C[C@H]2C[N@H+](C)C[C@H]2C1 306581679 572675916 /nfs/dbraw/zinc/67/59/16/572675916.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 1 1 166.268 0.666 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CCN(C)C 307666936 572675922 /nfs/dbraw/zinc/67/59/22/572675922.db2.gz FTDPUJROHOVGHZ-VIFPVBQESA-N 1 1 154.257 0.502 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCN(C)C 307666936 572675928 /nfs/dbraw/zinc/67/59/28/572675928.db2.gz FTDPUJROHOVGHZ-VIFPVBQESA-N 1 1 154.257 0.502 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)[C@@H]1C[C@H]1CO 307616064 572677390 /nfs/dbraw/zinc/67/73/90/572677390.db2.gz PIHUHYJVBPFYCT-XHNCKOQMSA-N 1 1 153.225 0.321 10 30 ACEEMO CC[N@@H+](C)CCO[C@@H](C)C#N 307868779 572677667 /nfs/dbraw/zinc/67/76/67/572677667.db2.gz HZPJJSGWHQCJSN-QMMMGPOBSA-N 1 1 156.229 0.867 10 30 ACEEMO C#CCNC(=O)C[N@H+]1CCC2(CC2)C1 307650746 572677467 /nfs/dbraw/zinc/67/74/67/572677467.db2.gz REIDOOQIRSMGPG-UHFFFAOYSA-N 1 1 192.262 0.222 10 30 ACEEMO C#CCC[N@H+]1C[C@H](C)C[C@@H](O)C1 307680788 572677502 /nfs/dbraw/zinc/67/75/02/572677502.db2.gz VLHLRAIPVIIYIX-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](O)C1CC1 307688481 572677709 /nfs/dbraw/zinc/67/77/09/572677709.db2.gz MADYILNRJZYLKX-SECBINFHSA-N 1 1 153.225 0.322 10 30 ACEEMO C#CCSC[C@H]1C[N@H+](C)CCO1 307673886 572677786 /nfs/dbraw/zinc/67/77/86/572677786.db2.gz CBZWVPJBNFSMQZ-SECBINFHSA-N 1 1 185.292 0.683 10 30 ACEEMO C#CCSC[C@H]1C[N@@H+](C)CCO1 307673886 572677791 /nfs/dbraw/zinc/67/77/91/572677791.db2.gz CBZWVPJBNFSMQZ-SECBINFHSA-N 1 1 185.292 0.683 10 30 ACEEMO C=CCOc1nnc(C[NH2+]C)s1 87698735 572678315 /nfs/dbraw/zinc/67/83/15/572678315.db2.gz KBWZOYRZGMQZFE-UHFFFAOYSA-N 1 1 185.252 0.822 10 30 ACEEMO C#CC[N@@H+]1C[C@H](CO)CC[C@@H]1C 306561971 572678618 /nfs/dbraw/zinc/67/86/18/572678618.db2.gz TWENFAXGVMXZJQ-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CCCOc1nnc(C[NH3+])s1 87698750 572678878 /nfs/dbraw/zinc/67/88/78/572678878.db2.gz CGJUXJWGVRJEGH-UHFFFAOYSA-N 1 1 185.252 0.952 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCC(C)=O 307641703 572679704 /nfs/dbraw/zinc/67/97/04/572679704.db2.gz JOPOAFKUSCYZNK-MRVPVSSYSA-N 1 1 153.225 0.919 10 30 ACEEMO C#CC[C@H](C)NC(=O)[C@@H]1CC[N@@H+](C)C1 307605223 572679761 /nfs/dbraw/zinc/67/97/61/572679761.db2.gz XWVIBWOQVWCHPM-VHSXEESVSA-N 1 1 194.278 0.466 10 30 ACEEMO C#CC(=O)NCC[C@H]1CC[N@H+](C)C1 307691262 572680036 /nfs/dbraw/zinc/68/00/36/572680036.db2.gz ISADWAPKVMPZHQ-VIFPVBQESA-N 1 1 180.251 0.078 10 30 ACEEMO C=CC[N@@H+]1CCC[C@]12CCOC2=O 307689111 572680307 /nfs/dbraw/zinc/68/03/07/572680307.db2.gz GHNWESRYPPYDTN-SNVBAGLBSA-N 1 1 181.235 0.954 10 30 ACEEMO C=CC[N@H+]1CCC[C@]12CCOC2=O 307689111 572680312 /nfs/dbraw/zinc/68/03/12/572680312.db2.gz GHNWESRYPPYDTN-SNVBAGLBSA-N 1 1 181.235 0.954 10 30 ACEEMO C#CC[NH+](CC#C)[C@@H]1CCOC1 307699242 572680322 /nfs/dbraw/zinc/68/03/22/572680322.db2.gz OJWKMFYGCFAXCW-SNVBAGLBSA-N 1 1 163.220 0.344 10 30 ACEEMO C#C[C@H](C)[NH2+][C@]1(CN)C[C@H](C)[C@H]1C 306557791 572681106 /nfs/dbraw/zinc/68/11/06/572681106.db2.gz JJJLSNGWWYPUGK-MMWGEVLESA-N 1 1 180.295 0.971 10 30 ACEEMO C=C[C@@H]1CC[C@H]2[NH2+]CC(=O)N[C@H]2C1 307667050 572681256 /nfs/dbraw/zinc/68/12/56/572681256.db2.gz NZLLSZVBTMYOOZ-HLTSFMKQSA-N 1 1 180.251 0.429 10 30 ACEEMO C#CCC[N@H+](C)[C@H]1CCCNC1=O 307610383 572683984 /nfs/dbraw/zinc/68/39/84/572683984.db2.gz HIFLOCCRZBTLJQ-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C[N@@H+](CCO)CCC[C@H]1CO1 307868148 572681551 /nfs/dbraw/zinc/68/15/51/572681551.db2.gz KGIOIVZXATXNAY-QMMMGPOBSA-N 1 1 159.229 0.090 10 30 ACEEMO C=C(C)C[NH+]1CCN(C=O)CC1 307652011 572681792 /nfs/dbraw/zinc/68/17/92/572681792.db2.gz SFXGCLCABWLYHB-UHFFFAOYSA-N 1 1 168.240 0.337 10 30 ACEEMO O=C(NO)[C@H]1[NH2+]CCc2ccccc21 69635456 572681963 /nfs/dbraw/zinc/68/19/63/572681963.db2.gz KOYYJNRUKSDHFO-VIFPVBQESA-N 1 1 192.218 0.379 10 30 ACEEMO C#CCON[C@H]1CCC[N@H+](C)CC1 307676074 572682043 /nfs/dbraw/zinc/68/20/43/572682043.db2.gz GRBCRIPABWWINQ-JTQLQIEISA-N 1 1 182.267 0.625 10 30 ACEEMO C[N@@H+](CCO)CCC[C@@H]1CO1 307868141 572682068 /nfs/dbraw/zinc/68/20/68/572682068.db2.gz KGIOIVZXATXNAY-MRVPVSSYSA-N 1 1 159.229 0.090 10 30 ACEEMO C=C[C@@H]1CC[C@H]2[NH2+]CC(=O)N[C@@H]2C1 307667052 572682197 /nfs/dbraw/zinc/68/21/97/572682197.db2.gz NZLLSZVBTMYOOZ-IWSPIJDZSA-N 1 1 180.251 0.429 10 30 ACEEMO C=C(Cl)C[N@@H+]1CC[C@@H](C(N)=O)C1 306512065 572682220 /nfs/dbraw/zinc/68/22/20/572682220.db2.gz OTJHWTPQOXYHAS-SSDOTTSWSA-N 1 1 188.658 0.546 10 30 ACEEMO C#CC[N@@H+]1CCO[C@H](C2CC2)C1 307658408 572682246 /nfs/dbraw/zinc/68/22/46/572682246.db2.gz BCZLWWQIDKWHID-JTQLQIEISA-N 1 1 165.236 0.730 10 30 ACEEMO C#CC[N@H+]1CCO[C@H](C2CC2)C1 307658408 572682250 /nfs/dbraw/zinc/68/22/50/572682250.db2.gz BCZLWWQIDKWHID-JTQLQIEISA-N 1 1 165.236 0.730 10 30 ACEEMO C#CCN1C[C@@H]2CC[N@@H+](C)C[C@H]2C1 307631275 572682443 /nfs/dbraw/zinc/68/24/43/572682443.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 1 1 178.279 0.503 10 30 ACEEMO C#CCN1C[C@@H]2CC[N@H+](C)C[C@H]2C1 307631275 572682446 /nfs/dbraw/zinc/68/24/46/572682446.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 1 1 178.279 0.503 10 30 ACEEMO C#CCCC(=O)C[NH+]1CCC1 307626694 572682485 /nfs/dbraw/zinc/68/24/85/572682485.db2.gz QTVCPVNLFKUBNY-UHFFFAOYSA-N 1 1 151.209 0.675 10 30 ACEEMO C#CCC[N@H+](C)CC#C 307688761 572682640 /nfs/dbraw/zinc/68/26/40/572682640.db2.gz FXICTOISEOPUFF-UHFFFAOYSA-N 1 1 121.183 0.575 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@]1(C)CO 307698160 572682774 /nfs/dbraw/zinc/68/27/74/572682774.db2.gz HNWGPLPFJMRIPI-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C#CC[N@@H+]1C[C@H](CO)CC[C@H]1C 306561967 572683023 /nfs/dbraw/zinc/68/30/23/572683023.db2.gz TWENFAXGVMXZJQ-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO CC(=O)C/C(C)=[NH+]\CCCO 307868366 572683068 /nfs/dbraw/zinc/68/30/68/572683068.db2.gz ULVULHGZEWTBBS-CLFYSBASSA-N 1 1 157.213 0.809 10 30 ACEEMO C=C[C@@H](C)NCC(C)(C)[NH3+] 306503476 572683094 /nfs/dbraw/zinc/68/30/94/572683094.db2.gz HWRWKNAWQKLTQK-SSDOTTSWSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C[C@@H](C)[NH2+]CC(C)(C)N 306503476 572683097 /nfs/dbraw/zinc/68/30/97/572683097.db2.gz HWRWKNAWQKLTQK-SSDOTTSWSA-N 1 1 142.246 0.888 10 30 ACEEMO C#CCC[NH2+][C@H](C)[C@@H](C)N 307660853 572683099 /nfs/dbraw/zinc/68/30/99/572683099.db2.gz UYIXIXRVPZFYIH-HTQZYQBOSA-N 1 1 140.230 0.335 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 306512552 572683123 /nfs/dbraw/zinc/68/31/23/572683123.db2.gz QBJMWMNKMVIESU-IMSYWVGJSA-N 1 1 167.252 0.731 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]([NH3+])C1 301053588 572683620 /nfs/dbraw/zinc/68/36/20/572683620.db2.gz YNRAPNUCBKGXDO-SFYZADRCSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]([NH3+])C1 301053588 572683624 /nfs/dbraw/zinc/68/36/24/572683624.db2.gz YNRAPNUCBKGXDO-SFYZADRCSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C[C@H](C)[N@@H+](C)[C@H](C)C(N)=O 307624510 572684021 /nfs/dbraw/zinc/68/40/21/572684021.db2.gz FUXOHTWLDOGRCA-NKWVEPMBSA-N 1 1 156.229 0.367 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cccnn1 235202134 572684059 /nfs/dbraw/zinc/68/40/59/572684059.db2.gz VPRQJJBYNVUYHV-MRVPVSSYSA-N 1 1 161.208 0.588 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](C)C[C@@H](O)C1 307680790 572684120 /nfs/dbraw/zinc/68/41/20/572684120.db2.gz VLHLRAIPVIIYIX-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C[C@@H](C)[NH2+][C@H]1C=CS(=O)(=O)C1 235204928 572684121 /nfs/dbraw/zinc/68/41/21/572684121.db2.gz YLQDPCIYQPDSDP-SFYZADRCSA-N 1 1 187.264 0.461 10 30 ACEEMO C#CCCC[N@H+]1CC[S@](=O)C[C@H]1C 306538613 572684441 /nfs/dbraw/zinc/68/44/41/572684441.db2.gz PEFXITXPLLLLKS-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO C#CCCC[N@@H+]1CC[S@](=O)C[C@H]1C 306538613 572684445 /nfs/dbraw/zinc/68/44/45/572684445.db2.gz PEFXITXPLLLLKS-MFKMUULPSA-N 1 1 199.319 0.853 10 30 ACEEMO C=CCCCOC(=O)[C@@H](C)[NH3+] 238408705 572684519 /nfs/dbraw/zinc/68/45/19/572684519.db2.gz QJRNRSGCDYSCOS-SSDOTTSWSA-N 1 1 157.213 0.843 10 30 ACEEMO C=C(C[NH3+])C[N@H+]1CCC[C@H](O)CC1 306531131 572684653 /nfs/dbraw/zinc/68/46/53/572684653.db2.gz HYACTZSXPOSEFV-JTQLQIEISA-N 1 1 184.283 0.348 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)NC 306567997 572684699 /nfs/dbraw/zinc/68/46/99/572684699.db2.gz ITHVCDNVBCLUIC-RKDXNWHRSA-N 1 1 182.267 0.771 10 30 ACEEMO C#CCN(C)[C@@H]1CC[N@H+](CC)C1 306516077 572684920 /nfs/dbraw/zinc/68/49/20/572684920.db2.gz ARLHLWJKAJSOJP-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1cnc(N)o1 307688789 572684925 /nfs/dbraw/zinc/68/49/25/572684925.db2.gz FXTDBQVYTPDVLP-LURJTMIESA-N 1 1 165.196 0.368 10 30 ACEEMO CC(C)[N@H+]1CC/C(=N\O)C1 207858752 572685018 /nfs/dbraw/zinc/68/50/18/572685018.db2.gz LSZLXERPIVLUAX-BQYQJAHWSA-N 1 1 142.202 0.931 10 30 ACEEMO C#CC[N@H+]1CCCOCC12CC2 307636815 572685146 /nfs/dbraw/zinc/68/51/46/572685146.db2.gz XNYFMMPMQHAWHF-UHFFFAOYSA-N 1 1 165.236 0.875 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CCC(C)=O)C1 307616789 572685449 /nfs/dbraw/zinc/68/54/49/572685449.db2.gz QRCYLIPIPUGLMB-JTQLQIEISA-N 1 1 181.235 0.036 10 30 ACEEMO CC[N@H+]1CCN(CCC=O)[C@@H](C)C1 250371024 572685453 /nfs/dbraw/zinc/68/54/53/572685453.db2.gz VQGQGNCYLZNANT-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CCN1CC[N@H+](CCC=O)[C@@H](C)C1 250371024 572685457 /nfs/dbraw/zinc/68/54/57/572685457.db2.gz VQGQGNCYLZNANT-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CCN1CC[N@@H+](CCC=O)[C@@H](C)C1 250371024 572685460 /nfs/dbraw/zinc/68/54/60/572685460.db2.gz VQGQGNCYLZNANT-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H]1COC 307679973 572685477 /nfs/dbraw/zinc/68/54/77/572685477.db2.gz SSVWUGKXBDKMMB-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO C#CCCCC[C@H]([NH3+])C(=O)OC 116431581 572685937 /nfs/dbraw/zinc/68/59/37/572685937.db2.gz BWEVWSZWXAIBFD-QMMMGPOBSA-N 1 1 169.224 0.680 10 30 ACEEMO C#C[C@H](C)[NH2+]CN1CCC(=O)CC1 307613255 572686042 /nfs/dbraw/zinc/68/60/42/572686042.db2.gz JHCASRLGLMLWRP-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C=C[C@H](O)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 307600301 572686078 /nfs/dbraw/zinc/68/60/78/572686078.db2.gz SGBUSAQXEIYZFC-UTLUCORTSA-N 1 1 183.251 0.397 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@](O)(C#C)C1 307622469 572686142 /nfs/dbraw/zinc/68/61/42/572686142.db2.gz PXXULXKAXABLEZ-LLVKDONJSA-N 1 1 177.247 0.470 10 30 ACEEMO C#CC[C@H](C)NC(=O)[C@H]1CC[N@@H+](C)C1 307605222 572686149 /nfs/dbraw/zinc/68/61/49/572686149.db2.gz XWVIBWOQVWCHPM-UWVGGRQHSA-N 1 1 194.278 0.466 10 30 ACEEMO CO[C@H]1CC[N@@H+](CCC=O)C1 234796459 572686514 /nfs/dbraw/zinc/68/65/14/572686514.db2.gz QGZOWWZNAFVEHZ-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO C#CCCCC[C@@H]([NH3+])C(=O)OC 116431583 572688034 /nfs/dbraw/zinc/68/80/34/572688034.db2.gz BWEVWSZWXAIBFD-MRVPVSSYSA-N 1 1 169.224 0.680 10 30 ACEEMO C=C[C@@H](C)NN1CC[NH+](C)CC1 235206447 572688161 /nfs/dbraw/zinc/68/81/61/572688161.db2.gz DYNLIMCCJXKCOW-SECBINFHSA-N 1 1 169.272 0.313 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@H]1CNC(=O)O1 307690612 572688481 /nfs/dbraw/zinc/68/84/81/572688481.db2.gz OZAITZREVZKWMV-JGVFFNPUSA-N 1 1 182.223 0.048 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]([NH3+])C1 301053589 572688700 /nfs/dbraw/zinc/68/87/00/572688700.db2.gz YNRAPNUCBKGXDO-YUMQZZPRSA-N 1 1 184.239 0.049 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]([NH3+])C1 301053589 572688704 /nfs/dbraw/zinc/68/87/04/572688704.db2.gz YNRAPNUCBKGXDO-YUMQZZPRSA-N 1 1 184.239 0.049 10 30 ACEEMO C#CCC[NH2+][C@@H](C)[C@H](C)N 307660968 572688988 /nfs/dbraw/zinc/68/89/88/572688988.db2.gz UYIXIXRVPZFYIH-YUMQZZPRSA-N 1 1 140.230 0.335 10 30 ACEEMO C=C(C)C[N@@H+](C)C1COC1 307622296 572689539 /nfs/dbraw/zinc/68/95/39/572689539.db2.gz GZGSIPVNFJCUJT-UHFFFAOYSA-N 1 1 141.214 0.893 10 30 ACEEMO C=C(C)C[N@H+](C)C1COC1 307622296 572689541 /nfs/dbraw/zinc/68/95/41/572689541.db2.gz GZGSIPVNFJCUJT-UHFFFAOYSA-N 1 1 141.214 0.893 10 30 ACEEMO C#CCN(CC)[C@H]1CC[N@@H+](C)C1 306509836 572689698 /nfs/dbraw/zinc/68/96/98/572689698.db2.gz JYDGJEJEBKAWAN-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+](CC)[C@H]1CCN(C)C1 306509836 572689700 /nfs/dbraw/zinc/68/97/00/572689700.db2.gz JYDGJEJEBKAWAN-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+](CC)[C@H]1CCN(C)C1 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/nfs/dbraw/zinc/70/95/64/572709564.db2.gz IIHUYSZYISAPDM-HTQZYQBOSA-N 1 1 157.188 0.024 10 30 ACEEMO C#CC[N@@H+](C1CC1)[C@H]1C[C@@H]1CO 308095266 572709583 /nfs/dbraw/zinc/70/95/83/572709583.db2.gz XONMBVYKKXIEPE-SCZZXKLOSA-N 1 1 165.236 0.465 10 30 ACEEMO C[C@@H](C/C(N)=N/O)[N@H+](C)CCF 87775666 572709630 /nfs/dbraw/zinc/70/96/30/572709630.db2.gz MPMRKIXXPOANBB-LURJTMIESA-N 1 1 177.223 0.413 10 30 ACEEMO C[C@@H](C/C(N)=N/O)[N@@H+](C)CCF 87775666 572709635 /nfs/dbraw/zinc/70/96/35/572709635.db2.gz MPMRKIXXPOANBB-LURJTMIESA-N 1 1 177.223 0.413 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1CN(C)CCC[N@H+]1C 306616296 572709674 /nfs/dbraw/zinc/70/96/74/572709674.db2.gz BWRPHTQXHRUMHB-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@@H+](C)CCCN1C 306616296 572709678 /nfs/dbraw/zinc/70/96/78/572709678.db2.gz BWRPHTQXHRUMHB-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@H+](C)CCCN1C 306616296 572709683 /nfs/dbraw/zinc/70/96/83/572709683.db2.gz BWRPHTQXHRUMHB-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CC(C)(C)[NH2+][C@H](C)/C(N)=N/O 70607035 572709889 /nfs/dbraw/zinc/70/98/89/572709889.db2.gz JKLQFFDSYMBPIV-ZCFIWIBFSA-N 1 1 169.228 0.123 10 30 ACEEMO C#CCNC[C@@H]1C[C@H](C)[N@H+](C)C1 306619454 572716296 /nfs/dbraw/zinc/71/62/96/572716296.db2.gz SZXOLIISSKMGGL-UWVGGRQHSA-N 1 1 166.268 0.549 10 30 ACEEMO C#CC(C)(C)[NH2+][C@@H](C)/C(N)=N/O 70607034 572710017 /nfs/dbraw/zinc/71/00/17/572710017.db2.gz JKLQFFDSYMBPIV-LURJTMIESA-N 1 1 169.228 0.123 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@](C)(CO)C1 306693710 572716302 /nfs/dbraw/zinc/71/63/02/572716302.db2.gz RQLOHEDJYHBHKC-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C[C@H](C[N@H+](C)CCF)/C(N)=N/O 87775654 572710313 /nfs/dbraw/zinc/71/03/13/572710313.db2.gz LSSGQBBHDXFBME-ZCFIWIBFSA-N 1 1 177.223 0.270 10 30 ACEEMO C[C@H](C[N@@H+](C)CCF)/C(N)=N/O 87775654 572710315 /nfs/dbraw/zinc/71/03/15/572710315.db2.gz LSSGQBBHDXFBME-ZCFIWIBFSA-N 1 1 177.223 0.270 10 30 ACEEMO 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0.024 10 30 ACEEMO C[C@H](C/C(N)=N/O)[N@H+](C)CCF 87775667 572712469 /nfs/dbraw/zinc/71/24/69/572712469.db2.gz MPMRKIXXPOANBB-ZCFIWIBFSA-N 1 1 177.223 0.413 10 30 ACEEMO CC[N@@H+](CCF)CC/C(N)=N/O 87775652 572712457 /nfs/dbraw/zinc/71/24/57/572712457.db2.gz AMKQYEXPLPCWJW-UHFFFAOYSA-N 1 1 177.223 0.414 10 30 ACEEMO CC[N@@H+](CCF)C[C@@H](C)/C(N)=N/O 87775650 572712373 /nfs/dbraw/zinc/71/23/73/572712373.db2.gz PPSNVSSPUGPXLQ-SSDOTTSWSA-N 1 1 191.250 0.660 10 30 ACEEMO CC[N@H+](CCF)CC/C(N)=N/O 87775652 572712451 /nfs/dbraw/zinc/71/24/51/572712451.db2.gz AMKQYEXPLPCWJW-UHFFFAOYSA-N 1 1 177.223 0.414 10 30 ACEEMO C[C@H](C/C(N)=N/O)[N@@H+](C)CCF 87775667 572712474 /nfs/dbraw/zinc/71/24/74/572712474.db2.gz MPMRKIXXPOANBB-ZCFIWIBFSA-N 1 1 177.223 0.413 10 30 ACEEMO C=C(C)C[N@H+]1[C@H]2CC[C@@H]1CC(=O)NC2 306640034 572712757 /nfs/dbraw/zinc/71/27/57/572712757.db2.gz JAQGNGVAGCFZCS-ZJUUUORDSA-N 1 1 194.278 0.915 10 30 ACEEMO C=C[C@H](NC)[C@@H]1C[N@H+]2CCCN1CC2 306664792 572713407 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306677855 572715850 /nfs/dbraw/zinc/71/58/50/572715850.db2.gz AAQMTZQCJHKRGZ-UWVGGRQHSA-N 1 1 184.283 0.169 10 30 ACEEMO C#CCON[C@@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C 307626024 572716688 /nfs/dbraw/zinc/71/66/88/572716688.db2.gz HEHRDEWNAIHHKW-HBNTYKKESA-N 1 1 196.294 0.870 10 30 ACEEMO CC#CCC[NH2+]CC(C)(C)NC 308099105 572717049 /nfs/dbraw/zinc/71/70/49/572717049.db2.gz FQOUZUKOMVYVET-UHFFFAOYSA-N 1 1 168.284 0.987 10 30 ACEEMO C#CCON[C@@H]1C[C@@H](C)[N@H+](C)C[C@H]1C 307626023 572717347 /nfs/dbraw/zinc/71/73/47/572717347.db2.gz HEHRDEWNAIHHKW-GMTAPVOTSA-N 1 1 196.294 0.870 10 30 ACEEMO C#CCON[C@@H]1C[C@H](C)[N@H+](C)C[C@@H]1C 307626022 572717357 /nfs/dbraw/zinc/71/73/57/572717357.db2.gz HEHRDEWNAIHHKW-GARJFASQSA-N 1 1 196.294 0.870 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@](F)(CO)C1 306684659 572717805 /nfs/dbraw/zinc/71/78/05/572717805.db2.gz ILIQWZQLVVDCKW-SNVBAGLBSA-N 1 1 185.242 0.806 10 30 ACEEMO CC#CC[N@@H+](C)[C@H](C)[C@@H](C)O 306665905 572717980 /nfs/dbraw/zinc/71/79/80/572717980.db2.gz UPYSIWNNUQQNFA-RKDXNWHRSA-N 1 1 155.241 0.711 10 30 ACEEMO C=CCCN1CC(N2CC[NH2+]CC2)C1 85280169 572718014 /nfs/dbraw/zinc/71/80/14/572718014.db2.gz BPAWGSGBXQCKPM-UHFFFAOYSA-N 1 1 195.310 0.152 10 30 ACEEMO CC[N@@H+](CCO)CC[C@H]1CO1 307882468 572719144 /nfs/dbraw/zinc/71/91/44/572719144.db2.gz RKFWDUBLKRCWQZ-QMMMGPOBSA-N 1 1 159.229 0.090 10 30 ACEEMO CC(C)(C)[N@@H+]1CCO[C@H](C=O)C1 117606621 572719327 /nfs/dbraw/zinc/71/93/27/572719327.db2.gz CSDMKWVFIYZPIE-QMMMGPOBSA-N 1 1 171.240 0.685 10 30 ACEEMO CC(C)(C)[N@H+]1CCO[C@H](C=O)C1 117606621 572719330 /nfs/dbraw/zinc/71/93/30/572719330.db2.gz CSDMKWVFIYZPIE-QMMMGPOBSA-N 1 1 171.240 0.685 10 30 ACEEMO CC[N@@H+](CCO)CC[C@@H]1CO1 307882465 572720558 /nfs/dbraw/zinc/72/05/58/572720558.db2.gz RKFWDUBLKRCWQZ-MRVPVSSYSA-N 1 1 159.229 0.090 10 30 ACEEMO CC(C)(C)[N@@H+]1CCO[C@@H](C=O)C1 117606624 572720958 /nfs/dbraw/zinc/72/09/58/572720958.db2.gz CSDMKWVFIYZPIE-MRVPVSSYSA-N 1 1 171.240 0.685 10 30 ACEEMO CC(C)(C)[N@H+]1CCO[C@@H](C=O)C1 117606624 572720962 /nfs/dbraw/zinc/72/09/62/572720962.db2.gz CSDMKWVFIYZPIE-MRVPVSSYSA-N 1 1 171.240 0.685 10 30 ACEEMO COCCN1CC[N@H+](C)C[C@@H]1CC#N 250379502 572721004 /nfs/dbraw/zinc/72/10/04/572721004.db2.gz LPICUMDBLBUFJG-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO COCCN1CC[N@@H+](C)C[C@@H]1CC#N 250379502 572721007 /nfs/dbraw/zinc/72/10/07/572721007.db2.gz LPICUMDBLBUFJG-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO CC[C@@H](C)[N@H+]1CCC[C@@H]1/C(N)=N/O 70661517 572721221 /nfs/dbraw/zinc/72/12/21/572721221.db2.gz BXEDKBPRJLZBFI-HTQZYQBOSA-N 1 1 185.271 0.996 10 30 ACEEMO C[N@H+](C/C=C\CS)CCCO 307884718 572721257 /nfs/dbraw/zinc/72/12/57/572721257.db2.gz VTXVTUOAWXGIFH-IHWYPQMZSA-N 1 1 175.297 0.787 10 30 ACEEMO C#CCCC(=O)NCC(F)(F)C[NH3+] 236180538 572721493 /nfs/dbraw/zinc/72/14/93/572721493.db2.gz IDFQUNFOCRTNOG-UHFFFAOYSA-N 1 1 190.193 0.110 10 30 ACEEMO CC#CC[N@@H+](C)[C@@H](C)[C@H](C)O 306665904 572723439 /nfs/dbraw/zinc/72/34/39/572723439.db2.gz UPYSIWNNUQQNFA-IUCAKERBSA-N 1 1 155.241 0.711 10 30 ACEEMO C=C[C@@H](NC)[C@H]1C[N@H+]2CCCN1CC2 306664790 572723479 /nfs/dbraw/zinc/72/34/79/572723479.db2.gz SIOGRMVSUWTQRK-GHMZBOCLSA-N 1 1 195.310 0.150 10 30 ACEEMO C=C[C@@H](NC)[C@H]1C[N@@H+]2CCCN1CC2 306664790 572723481 /nfs/dbraw/zinc/72/34/81/572723481.db2.gz SIOGRMVSUWTQRK-GHMZBOCLSA-N 1 1 195.310 0.150 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1CN(C)CCC[N@H+]1C 306616300 572723611 /nfs/dbraw/zinc/72/36/11/572723611.db2.gz BWRPHTQXHRUMHB-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@@H+](C)CCCN1C 306616300 572723615 /nfs/dbraw/zinc/72/36/15/572723615.db2.gz BWRPHTQXHRUMHB-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@H+](C)CCCN1C 306616300 572723618 /nfs/dbraw/zinc/72/36/18/572723618.db2.gz BWRPHTQXHRUMHB-WDEREUQCSA-N 1 1 198.310 0.559 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)c1ccns1 306601207 572723915 /nfs/dbraw/zinc/72/39/15/572723915.db2.gz CBRCXBQASOXBBZ-ZCFIWIBFSA-N 1 1 180.232 0.676 10 30 ACEEMO C=C1C[N@H+]2CCC[C@@H]2CN1 306610620 572724439 /nfs/dbraw/zinc/72/44/39/572724439.db2.gz ASTBHYAUOLRWOG-MRVPVSSYSA-N 1 1 138.214 0.568 10 30 ACEEMO C#CC[N@H+]1C[C@H](F)C[C@H]1CO 306626966 572725426 /nfs/dbraw/zinc/72/54/26/572725426.db2.gz IIHUYSZYISAPDM-SFYZADRCSA-N 1 1 157.188 0.024 10 30 ACEEMO C#CC[N@@H+]1C[C@H](F)C[C@H]1CO 306626966 572725430 /nfs/dbraw/zinc/72/54/30/572725430.db2.gz IIHUYSZYISAPDM-SFYZADRCSA-N 1 1 157.188 0.024 10 30 ACEEMO C#CC[N@@H+]1CC[C@@](C)(CO)C1 306696557 572726683 /nfs/dbraw/zinc/72/66/83/572726683.db2.gz WVCFHLMHHOOYCV-SECBINFHSA-N 1 1 153.225 0.324 10 30 ACEEMO C#C[C@@H](C)Oc1nc(NN)[nH+]cc1F 235235512 572726720 /nfs/dbraw/zinc/72/67/20/572726720.db2.gz AUJSJVGUXJQDPR-RXMQYKEDSA-N 1 1 196.185 0.302 10 30 ACEEMO C=CCCOc1cc(N)nc(N)[nH+]1 87840541 572727460 /nfs/dbraw/zinc/72/74/60/572727460.db2.gz XLTDTSZAFQQWKE-UHFFFAOYSA-N 1 1 180.211 0.596 10 30 ACEEMO CO[C@H]1CC[N@H+](C[C@@H](C)C#N)C1 234805356 572728670 /nfs/dbraw/zinc/72/86/70/572728670.db2.gz OFWFIDITPRUONQ-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO CO[C@H]1CC[N@@H+](C[C@@H](C)C#N)C1 234805356 572728672 /nfs/dbraw/zinc/72/86/72/572728672.db2.gz OFWFIDITPRUONQ-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO CO[C@@H](C=[NH+]n1cnnc1)C(C)C 393482990 572728816 /nfs/dbraw/zinc/72/88/16/572728816.db2.gz LDQDPIHUZIAQTJ-QMMMGPOBSA-N 1 1 182.227 0.783 10 30 ACEEMO C[NH+]1CCN(N=Cc2ccco2)CC1 254375638 572729172 /nfs/dbraw/zinc/72/91/72/572729172.db2.gz BVOXDOALFKXOSH-UHFFFAOYSA-N 1 1 193.250 0.861 10 30 ACEEMO C=C[C@H](NC)[C@H]1C[N@@H+]2CCCN1CC2 306664793 572729592 /nfs/dbraw/zinc/72/95/92/572729592.db2.gz SIOGRMVSUWTQRK-WDEREUQCSA-N 1 1 195.310 0.150 10 30 ACEEMO C#CCC[N@@H+]1C[C@H]2C[C@H]2C1 306662055 572730591 /nfs/dbraw/zinc/73/05/91/572730591.db2.gz STWZMTAFSQIXIO-DTORHVGOSA-N 1 1 135.210 0.961 10 30 ACEEMO CC[C@H]([NH2+]CCF)C(N)=NO 307887578 572730683 /nfs/dbraw/zinc/73/06/83/572730683.db2.gz YMEPWIILEQRUQV-YFKPBYRVSA-N 1 1 163.196 0.071 10 30 ACEEMO C=CCN1CC[N@H+](C)[C@H](CCO)C1 250393871 572730765 /nfs/dbraw/zinc/73/07/65/572730765.db2.gz QIBDUUALVIGDRP-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@H+]1CCN(C)[C@H](CCO)C1 250393871 572730767 /nfs/dbraw/zinc/73/07/67/572730767.db2.gz QIBDUUALVIGDRP-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@@H+]1CCN(C)[C@H](CCO)C1 250393871 572730770 /nfs/dbraw/zinc/73/07/70/572730770.db2.gz QIBDUUALVIGDRP-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO CC[C@@H]([NH2+]CCF)C(N)=NO 307887576 572731083 /nfs/dbraw/zinc/73/10/83/572731083.db2.gz YMEPWIILEQRUQV-RXMQYKEDSA-N 1 1 163.196 0.071 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)c1ccns1 306601206 572731137 /nfs/dbraw/zinc/73/11/37/572731137.db2.gz CBRCXBQASOXBBZ-LURJTMIESA-N 1 1 180.232 0.676 10 30 ACEEMO C=C(C[NH3+])CN1C[C@H](C)C[C@@H](O)C1 306646592 572731268 /nfs/dbraw/zinc/73/12/68/572731268.db2.gz FJMYMSSFWSOJAG-PSASIEDQSA-N 1 1 184.283 0.204 10 30 ACEEMO C#CCNC[C@@H]1C[C@@H](C)[N@H+](C)C1 306619456 572731567 /nfs/dbraw/zinc/73/15/67/572731567.db2.gz SZXOLIISSKMGGL-ZJUUUORDSA-N 1 1 166.268 0.549 10 30 ACEEMO C=C(C)C[N@H+]1CCOC[C@]1(C)CO 306607298 572731975 /nfs/dbraw/zinc/73/19/75/572731975.db2.gz TZBSFGKXMQIKRT-JTQLQIEISA-N 1 1 185.267 0.646 10 30 ACEEMO C#CCN1CC[N@@H+](C)[C@H](C(C)C)C1 306651664 572732276 /nfs/dbraw/zinc/73/22/76/572732276.db2.gz FZJPWQZWXOYHEB-NSHDSACASA-N 1 1 180.295 0.892 10 30 ACEEMO C=C(C)C[NH2+][C@H](C)[C@H](C)N 306668631 572732380 /nfs/dbraw/zinc/73/23/80/572732380.db2.gz FYYOETXEYQMYDC-JGVFFNPUSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C(C)CN[C@H](C)[C@H](C)[NH3+] 306668631 572732382 /nfs/dbraw/zinc/73/23/82/572732382.db2.gz FYYOETXEYQMYDC-JGVFFNPUSA-N 1 1 142.246 0.888 10 30 ACEEMO C=C(C[NH3+])CN1CCOC[C@@H](C)C1 306691236 572733283 /nfs/dbraw/zinc/73/32/83/572733283.db2.gz QEACMNRJGQAOLN-JTQLQIEISA-N 1 1 184.283 0.470 10 30 ACEEMO C=C(C)C[N@H+](CC)C[C@H]1COC[C@@H]1N 85375158 572734091 /nfs/dbraw/zinc/73/40/91/572734091.db2.gz KTDBCMXZBXEADI-QWRGUYRKSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CCN(CC=C)C[C@@H]1COC[C@H]1[NH3+] 85374996 572733633 /nfs/dbraw/zinc/73/36/33/572733633.db2.gz UVGPHAOHDVLTOL-GHMZBOCLSA-N 1 1 196.294 0.634 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@@H+](C)CCN1C 306677861 572733988 /nfs/dbraw/zinc/73/39/88/572733988.db2.gz AAQMTZQCJHKRGZ-VHSXEESVSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@H+](C)CCN1C 306677861 572733991 /nfs/dbraw/zinc/73/39/91/572733991.db2.gz AAQMTZQCJHKRGZ-VHSXEESVSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C(C)C[N@@H+](CC)C[C@H]1COC[C@@H]1[NH3+] 85375158 572734088 /nfs/dbraw/zinc/73/40/88/572734088.db2.gz KTDBCMXZBXEADI-QWRGUYRKSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CCN(CC=C)C[C@H]1COC[C@H]1[NH3+] 85374998 572734669 /nfs/dbraw/zinc/73/46/69/572734669.db2.gz UVGPHAOHDVLTOL-WDEREUQCSA-N 1 1 196.294 0.634 10 30 ACEEMO C#CC[N@H+]1C[C@@H](F)C[C@@H]1CO 306626964 572734820 /nfs/dbraw/zinc/73/48/20/572734820.db2.gz IIHUYSZYISAPDM-JGVFFNPUSA-N 1 1 157.188 0.024 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](F)C[C@@H]1CO 306626964 572734822 /nfs/dbraw/zinc/73/48/22/572734822.db2.gz IIHUYSZYISAPDM-JGVFFNPUSA-N 1 1 157.188 0.024 10 30 ACEEMO C=C1CN2CCCC[C@H]2C[N@@H+]1CCO 307630007 572735625 /nfs/dbraw/zinc/73/56/25/572735625.db2.gz LYTHISOIUPWOTM-NSHDSACASA-N 1 1 196.294 0.663 10 30 ACEEMO C=CCN(CC=C)C[C@@H]1COC[C@@H]1[NH3+] 85374991 572734994 /nfs/dbraw/zinc/73/49/94/572734994.db2.gz UVGPHAOHDVLTOL-MNOVXSKESA-N 1 1 196.294 0.634 10 30 ACEEMO C=C([C@H]([NH3+])c1cn[nH]n1)C(F)(F)F 306688875 572735015 /nfs/dbraw/zinc/73/50/15/572735015.db2.gz KARYFMNFUCOLIL-YFKPBYRVSA-N 1 1 192.144 0.923 10 30 ACEEMO C=CCN(CC=C)C[C@H]1COC[C@@H]1[NH3+] 85374994 572735530 /nfs/dbraw/zinc/73/55/30/572735530.db2.gz UVGPHAOHDVLTOL-QWRGUYRKSA-N 1 1 196.294 0.634 10 30 ACEEMO C=C1C[N@H+]2CCCC[C@H]2CN1CCO 307630007 572735628 /nfs/dbraw/zinc/73/56/28/572735628.db2.gz LYTHISOIUPWOTM-NSHDSACASA-N 1 1 196.294 0.663 10 30 ACEEMO C=C1C[N@@H+]2CCCC[C@H]2CN1CCO 307630007 572735631 /nfs/dbraw/zinc/73/56/31/572735631.db2.gz LYTHISOIUPWOTM-NSHDSACASA-N 1 1 196.294 0.663 10 30 ACEEMO C=C1CN2CCCC[C@@H]2C[N@@H+]1CCO 307630006 572736165 /nfs/dbraw/zinc/73/61/65/572736165.db2.gz LYTHISOIUPWOTM-LLVKDONJSA-N 1 1 196.294 0.663 10 30 ACEEMO C=C1C[N@H+]2CCCC[C@@H]2CN1CCO 307630006 572736170 /nfs/dbraw/zinc/73/61/70/572736170.db2.gz LYTHISOIUPWOTM-LLVKDONJSA-N 1 1 196.294 0.663 10 30 ACEEMO C=C1C[N@@H+]2CCCC[C@@H]2CN1CCO 307630006 572736172 /nfs/dbraw/zinc/73/61/72/572736172.db2.gz LYTHISOIUPWOTM-LLVKDONJSA-N 1 1 196.294 0.663 10 30 ACEEMO CC#CC[N@@H+](C)[C@H](C)[C@H](C)O 306665902 572736837 /nfs/dbraw/zinc/73/68/37/572736837.db2.gz UPYSIWNNUQQNFA-BDAKNGLRSA-N 1 1 155.241 0.711 10 30 ACEEMO C=C[C@@]([NH3+])(Cc1c[nH+]c(C)[nH]1)C(=O)[O-] 238474701 572737681 /nfs/dbraw/zinc/73/76/81/572737681.db2.gz XKQVKHXARGMTNQ-SECBINFHSA-N 1 1 195.222 0.229 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1CN(C)CCC[N@H+]1C 306616299 572738073 /nfs/dbraw/zinc/73/80/73/572738073.db2.gz BWRPHTQXHRUMHB-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1C[N@@H+](C)CCCN1C 306616299 572738076 /nfs/dbraw/zinc/73/80/76/572738076.db2.gz BWRPHTQXHRUMHB-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1C[N@H+](C)CCCN1C 306616299 572738079 /nfs/dbraw/zinc/73/80/79/572738079.db2.gz BWRPHTQXHRUMHB-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO CC#CCC[N@H+]1CC[C@@H](O)[C@H](CO)C1 306628949 572738947 /nfs/dbraw/zinc/73/89/47/572738947.db2.gz DBQGMVGOUAQFJJ-WDEREUQCSA-N 1 1 197.278 0.075 10 30 ACEEMO C=CC[NH2+][C@@H](CN)CC(OC)OC 85418592 572739277 /nfs/dbraw/zinc/73/92/77/572739277.db2.gz RQKUFUPFDSMGJE-MRVPVSSYSA-N 1 1 188.271 0.098 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1CN(C)CC[N@H+]1C 306677852 572739430 /nfs/dbraw/zinc/73/94/30/572739430.db2.gz AAQMTZQCJHKRGZ-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@@H+](C)CCN1C 306677852 572739433 /nfs/dbraw/zinc/73/94/33/572739433.db2.gz AAQMTZQCJHKRGZ-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@H+](C)CCN1C 306677852 572739438 /nfs/dbraw/zinc/73/94/38/572739438.db2.gz AAQMTZQCJHKRGZ-NXEZZACHSA-N 1 1 184.283 0.169 10 30 ACEEMO C=CC[NH2+][C@H](CN)CC(OC)OC 85418591 572740148 /nfs/dbraw/zinc/74/01/48/572740148.db2.gz RQKUFUPFDSMGJE-QMMMGPOBSA-N 1 1 188.271 0.098 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](CC2CC2)C1 306647122 572742022 /nfs/dbraw/zinc/74/20/22/572742022.db2.gz PENKRFABNNQQKJ-JTQLQIEISA-N 1 1 165.236 0.466 10 30 ACEEMO C[C@H](O)[C@@H]1CCCC[N@H+]1CC=O 688701894 572741582 /nfs/dbraw/zinc/74/15/82/572741582.db2.gz BXJGWUAABJLVOL-IUCAKERBSA-N 1 1 171.240 0.421 10 30 ACEEMO C[C@@H](O)[C@H]1CCCC[N@H+]1CC=O 688701899 572741625 /nfs/dbraw/zinc/74/16/25/572741625.db2.gz BXJGWUAABJLVOL-RKDXNWHRSA-N 1 1 171.240 0.421 10 30 ACEEMO C#CC[N@@H+](C)CCOC(C)=O 307899727 572741702 /nfs/dbraw/zinc/74/17/02/572741702.db2.gz LXHJHMKOJCJMFN-UHFFFAOYSA-N 1 1 155.197 0.115 10 30 ACEEMO C=C(C[NH3+])C[N@H+]1C[C@@H](O)C(C)(C)C1 306740465 572741720 /nfs/dbraw/zinc/74/17/20/572741720.db2.gz TXQCNBGIHQQBNH-SECBINFHSA-N 1 1 184.283 0.204 10 30 ACEEMO C=C(C[NH3+])CN1C[C@@H](O)C(C)(C)C1 306740465 572741723 /nfs/dbraw/zinc/74/17/23/572741723.db2.gz TXQCNBGIHQQBNH-SECBINFHSA-N 1 1 184.283 0.204 10 30 ACEEMO C=C[C@]1(O)CC[N@H+](C)C[C@H]1C 306741833 572742331 /nfs/dbraw/zinc/74/23/31/572742331.db2.gz FCEAVNINRRIYLS-BDAKNGLRSA-N 1 1 155.241 0.875 10 30 ACEEMO CC#C[C@]1(O)CC[N@H+](CCOC)C1 306666790 572742724 /nfs/dbraw/zinc/74/27/24/572742724.db2.gz GGHRJQIZPGPFBJ-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO C[C@H](O)[C@H]1CCCC[N@H+]1CC=O 688701890 572742736 /nfs/dbraw/zinc/74/27/36/572742736.db2.gz BXJGWUAABJLVOL-DTWKUNHWSA-N 1 1 171.240 0.421 10 30 ACEEMO C=C[C@H](O)Cn1cc[nH+]c1C 306747911 572743156 /nfs/dbraw/zinc/74/31/56/572743156.db2.gz KSLVYCQZDFLPNA-QMMMGPOBSA-N 1 1 152.197 0.738 10 30 ACEEMO C[C@@H](O)[C@@H]1CCCC[N@H+]1CC=O 688701887 572743238 /nfs/dbraw/zinc/74/32/38/572743238.db2.gz BXJGWUAABJLVOL-BDAKNGLRSA-N 1 1 171.240 0.421 10 30 ACEEMO C=C[C@]([NH3+])(Cc1c[nH+]c(C)[nH]1)C(=O)[O-] 238474611 572743285 /nfs/dbraw/zinc/74/32/85/572743285.db2.gz XKQVKHXARGMTNQ-VIFPVBQESA-N 1 1 195.222 0.229 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](CCC2CC2)C1 306702476 572743998 /nfs/dbraw/zinc/74/39/98/572743998.db2.gz AHNXIENDIOFFCP-LLVKDONJSA-N 1 1 179.263 0.857 10 30 ACEEMO C#CC[N@@H+]1CCC(F)(F)[C@@H](O)C1 306707953 572744454 /nfs/dbraw/zinc/74/44/54/572744454.db2.gz NKCPWFIDQZAZHG-ZETCQYMHSA-N 1 1 175.178 0.322 10 30 ACEEMO C#CC[N@H+]1CCC(F)(F)[C@@H](O)C1 306707953 572744457 /nfs/dbraw/zinc/74/44/57/572744457.db2.gz NKCPWFIDQZAZHG-ZETCQYMHSA-N 1 1 175.178 0.322 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](C[C@H](F)CC)C1 306749332 572744649 /nfs/dbraw/zinc/74/46/49/572744649.db2.gz FVTLGHQFKIYSTH-ZJUUUORDSA-N 1 1 185.242 0.805 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CCCN1CCC#N 235333980 572744930 /nfs/dbraw/zinc/74/49/30/572744930.db2.gz DOAKFCMPGFVQFI-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO CN1CC[C@@H](C[N@@H+](C)CCC=O)C1 70822717 572746030 /nfs/dbraw/zinc/74/60/30/572746030.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 1 1 184.283 0.459 10 30 ACEEMO CN(CCC=O)C[C@@H]1CC[N@H+](C)C1 70822717 572746032 /nfs/dbraw/zinc/74/60/32/572746032.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 1 1 184.283 0.459 10 30 ACEEMO CN(CCC=O)C[C@@H]1CC[N@@H+](C)C1 70822717 572746035 /nfs/dbraw/zinc/74/60/35/572746035.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 1 1 184.283 0.459 10 30 ACEEMO C#CC[N@H+]1CCC[C@H]2OCC[C@H]21 306780051 572747669 /nfs/dbraw/zinc/74/76/69/572747669.db2.gz IHXYPLKWUSHAQR-NXEZZACHSA-N 1 1 165.236 0.873 10 30 ACEEMO C[N@H+]1CCC[C@@H]1Cn1ccnc1C#N 307636634 572748069 /nfs/dbraw/zinc/74/80/69/572748069.db2.gz USAVZOSBNOBLBF-SECBINFHSA-N 1 1 190.250 0.849 10 30 ACEEMO C=CCNC(=O)C[N@H+](C)CC 307905388 572748548 /nfs/dbraw/zinc/74/85/48/572748548.db2.gz RDUXVYSKLZVDCG-UHFFFAOYSA-N 1 1 156.229 0.240 10 30 ACEEMO C#CCC[NH2+]CC(C)(C)N 306799961 572751154 /nfs/dbraw/zinc/75/11/54/572751154.db2.gz NKFRIZCVUFUYPI-UHFFFAOYSA-N 1 1 140.230 0.337 10 30 ACEEMO C[C@@H]1CN(C)CCC[N@H+]1CCC=O 235336699 572752459 /nfs/dbraw/zinc/75/24/59/572752459.db2.gz USBIDCQATHEUIZ-SNVBAGLBSA-N 1 1 184.283 0.601 10 30 ACEEMO C=C[C@@]1(O)CC[N@H+](C)C[C@@H]1C 306741834 572751425 /nfs/dbraw/zinc/75/14/25/572751425.db2.gz FCEAVNINRRIYLS-DTWKUNHWSA-N 1 1 155.241 0.875 10 30 ACEEMO CC#CC[N@H+]1CCC[C@H]1CC(N)=O 306702356 572751442 /nfs/dbraw/zinc/75/14/42/572751442.db2.gz AENXXKZOSPRPDP-VIFPVBQESA-N 1 1 180.251 0.350 10 30 ACEEMO C=C[C@@H](O)Cn1cc[nH+]c1C 306747910 572751582 /nfs/dbraw/zinc/75/15/82/572751582.db2.gz KSLVYCQZDFLPNA-MRVPVSSYSA-N 1 1 152.197 0.738 10 30 ACEEMO CCCC[N@@H+](C)CCC(=O)ONN 85496360 572752046 /nfs/dbraw/zinc/75/20/46/572752046.db2.gz CXPRDBQCWVWZBS-UHFFFAOYSA-N 1 1 189.259 0.030 10 30 ACEEMO C=C(C)[C@H](O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 306709601 572753201 /nfs/dbraw/zinc/75/32/01/572753201.db2.gz VIPPWPCYWWCUKY-MXWKQRLJSA-N 1 1 197.278 0.787 10 30 ACEEMO C[C@H]([NH3+])CN(C)CCCCC#N 308110848 572752182 /nfs/dbraw/zinc/75/21/82/572752182.db2.gz JYRDEICKWHIQPC-VIFPVBQESA-N 1 1 169.272 0.959 10 30 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JYRDEICKWHIQPC-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO C[C@@H](N)C[N@@H+](C)CCCCC#N 308110847 572753678 /nfs/dbraw/zinc/75/36/78/572753678.db2.gz JYRDEICKWHIQPC-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CC[N@@H+](CCC(=O)ONN)C(C)C 85496443 572754233 /nfs/dbraw/zinc/75/42/33/572754233.db2.gz PNICEQFWLXKIPK-UHFFFAOYSA-N 1 1 189.259 0.028 10 30 ACEEMO C=CC[C@@H](O)[C@H]1CN2CCC[N@@H+]1CC2 306713146 572754898 /nfs/dbraw/zinc/75/48/98/572754898.db2.gz CLEKTIABFMMQSS-GHMZBOCLSA-N 1 1 196.294 0.313 10 30 ACEEMO C=CC[C@@H](O)[C@H]1C[N@H+]2CCCN1CC2 306713146 572754901 /nfs/dbraw/zinc/75/49/01/572754901.db2.gz CLEKTIABFMMQSS-GHMZBOCLSA-N 1 1 196.294 0.313 10 30 ACEEMO C=CC[C@@H](O)[C@H]1C[N@@H+]2CCCN1CC2 306713146 572754903 /nfs/dbraw/zinc/75/49/03/572754903.db2.gz CLEKTIABFMMQSS-GHMZBOCLSA-N 1 1 196.294 0.313 10 30 ACEEMO C#CCON[C@H]1CC[N@H+](C)C[C@H]1C 306714103 572754947 /nfs/dbraw/zinc/75/49/47/572754947.db2.gz DOMSIWTZJKEXHK-ZJUUUORDSA-N 1 1 182.267 0.481 10 30 ACEEMO CC[C@H](C)[N@@H+](C)CCC(=O)ONN 85496422 572755014 /nfs/dbraw/zinc/75/50/14/572755014.db2.gz NGJCXGBRDMNARP-ZETCQYMHSA-N 1 1 189.259 0.028 10 30 ACEEMO C=CCOCCN[C@H](C)[C@H](C)[NH3+] 308113172 572755048 /nfs/dbraw/zinc/75/50/48/572755048.db2.gz LDEVUTDQLNWMKL-DTWKUNHWSA-N 1 1 172.272 0.514 10 30 ACEEMO C=CCOCC[NH2+][C@H](C)[C@H](C)N 308113172 572755050 /nfs/dbraw/zinc/75/50/50/572755050.db2.gz LDEVUTDQLNWMKL-DTWKUNHWSA-N 1 1 172.272 0.514 10 30 ACEEMO C=CCOCCN[C@@H](C)[C@H](C)[NH3+] 308113176 572755716 /nfs/dbraw/zinc/75/57/16/572755716.db2.gz LDEVUTDQLNWMKL-IUCAKERBSA-N 1 1 172.272 0.514 10 30 ACEEMO C=CCOCC[NH2+][C@@H](C)[C@H](C)N 308113176 572755718 /nfs/dbraw/zinc/75/57/18/572755718.db2.gz LDEVUTDQLNWMKL-IUCAKERBSA-N 1 1 172.272 0.514 10 30 ACEEMO C#CCCC[N@H+]1CC[C@@H](N)[C@H]1C 306745862 572755734 /nfs/dbraw/zinc/75/57/34/572755734.db2.gz DHLBFCKRYSSSDS-NXEZZACHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@@H](N)[C@H]1C 306745862 572755737 /nfs/dbraw/zinc/75/57/37/572755737.db2.gz DHLBFCKRYSSSDS-NXEZZACHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCCN1CC[C@@H]([NH3+])[C@H]1C 306745862 572755740 /nfs/dbraw/zinc/75/57/40/572755740.db2.gz DHLBFCKRYSSSDS-NXEZZACHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCCN1CC[C@H]([NH3+])[C@H]1C 306745866 572757123 /nfs/dbraw/zinc/75/71/23/572757123.db2.gz DHLBFCKRYSSSDS-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO CC[C@@H](C)[N@@H+](C)CCC(=O)ONN 85496420 572756518 /nfs/dbraw/zinc/75/65/18/572756518.db2.gz NGJCXGBRDMNARP-SSDOTTSWSA-N 1 1 189.259 0.028 10 30 ACEEMO C=CCOCCN[C@@H](C)[C@@H](C)[NH3+] 308113168 572756599 /nfs/dbraw/zinc/75/65/99/572756599.db2.gz LDEVUTDQLNWMKL-BDAKNGLRSA-N 1 1 172.272 0.514 10 30 ACEEMO C=CCOCC[NH2+][C@@H](C)[C@@H](C)N 308113168 572756602 /nfs/dbraw/zinc/75/66/02/572756602.db2.gz LDEVUTDQLNWMKL-BDAKNGLRSA-N 1 1 172.272 0.514 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@H](N)[C@H]1C 306745866 572757119 /nfs/dbraw/zinc/75/71/19/572757119.db2.gz DHLBFCKRYSSSDS-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCC[N@H+]1CC[C@H](N)[C@H]1C 306745866 572757116 /nfs/dbraw/zinc/75/71/16/572757116.db2.gz DHLBFCKRYSSSDS-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCC[N@H+]1CC[C@H](N)[C@@H]1C 306745863 572757194 /nfs/dbraw/zinc/75/71/94/572757194.db2.gz DHLBFCKRYSSSDS-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@H](N)[C@@H]1C 306745863 572757197 /nfs/dbraw/zinc/75/71/97/572757197.db2.gz DHLBFCKRYSSSDS-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCCCN1CC[C@H]([NH3+])[C@@H]1C 306745863 572757200 /nfs/dbraw/zinc/75/72/00/572757200.db2.gz DHLBFCKRYSSSDS-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO Cc1[nH+]c(CCO)cn1CCC#N 238521801 572757523 /nfs/dbraw/zinc/75/75/23/572757523.db2.gz GJSWXXFYROPOIQ-UHFFFAOYSA-N 1 1 179.223 0.640 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 306709600 572757628 /nfs/dbraw/zinc/75/76/28/572757628.db2.gz VIPPWPCYWWCUKY-DCAQKATOSA-N 1 1 197.278 0.787 10 30 ACEEMO C=C[C@H]1CCC[N@@H+]1CCO 306762631 572757750 /nfs/dbraw/zinc/75/77/50/572757750.db2.gz UADJRNKICTZTBC-QMMMGPOBSA-N 1 1 141.214 0.629 10 30 ACEEMO COCC[N@@H+](C)CCC[C@H]1CO1 308116270 572758636 /nfs/dbraw/zinc/75/86/36/572758636.db2.gz MPYFYXGSABIFBA-VIFPVBQESA-N 1 1 173.256 0.744 10 30 ACEEMO COCC[N@@H+](C)CCC[C@@H]1CO1 308116269 572759458 /nfs/dbraw/zinc/75/94/58/572759458.db2.gz MPYFYXGSABIFBA-SECBINFHSA-N 1 1 173.256 0.744 10 30 ACEEMO C=C1CNC[C@H]2CCCC[N@@H+]12 306795067 572759465 /nfs/dbraw/zinc/75/94/65/572759465.db2.gz GGAWXVCILSORLZ-SECBINFHSA-N 1 1 152.241 0.958 10 30 ACEEMO C=C1C[NH2+]C[C@H]2CCCCN12 306795067 572759469 /nfs/dbraw/zinc/75/94/69/572759469.db2.gz GGAWXVCILSORLZ-SECBINFHSA-N 1 1 152.241 0.958 10 30 ACEEMO COCC#CC[N@H+]1CC[C@@H](O)[C@@H]1C 306789698 572759658 /nfs/dbraw/zinc/75/96/58/572759658.db2.gz UIBKSXLNTNDJPE-VHSXEESVSA-N 1 1 183.251 0.091 10 30 ACEEMO CC=CC(=O)C[C@H]([NH3+])C(=O)OC 307914916 572761977 /nfs/dbraw/zinc/76/19/77/572761977.db2.gz VQBMLMGJPHJQHH-AVALRIAPSA-N 1 1 171.196 0.022 10 30 ACEEMO C#CCSCC[NH2+]CC(C)(C)N 308121512 572762093 /nfs/dbraw/zinc/76/20/93/572762093.db2.gz QJNXSAOEBZSPLT-UHFFFAOYSA-N 1 1 186.324 0.680 10 30 ACEEMO C#CCSCCNCC(C)(C)[NH3+] 308121512 572762097 /nfs/dbraw/zinc/76/20/97/572762097.db2.gz QJNXSAOEBZSPLT-UHFFFAOYSA-N 1 1 186.324 0.680 10 30 ACEEMO C=CCCO[NH+]=C(N)CCO 307914433 572762698 /nfs/dbraw/zinc/76/26/98/572762698.db2.gz BDNOCPKSGPSSOJ-UHFFFAOYSA-N 1 1 158.201 0.234 10 30 ACEEMO C/C=[NH+]\C[C@@H](O)COCCC 307913403 572762800 /nfs/dbraw/zinc/76/28/00/572762800.db2.gz LIIISKUERUBRJD-HMXLAXJASA-N 1 1 159.229 0.865 10 30 ACEEMO CC(C)[N@H+](C)C[C@@H](C)NCC#N 308121243 572762999 /nfs/dbraw/zinc/76/29/99/572762999.db2.gz QGOABALIWPPWHS-SECBINFHSA-N 1 1 169.272 0.828 10 30 ACEEMO C#CC[N@@H+](CCO)CCCF 307914066 572763351 /nfs/dbraw/zinc/76/33/51/572763351.db2.gz AOLFCJYESNPAGH-UHFFFAOYSA-N 1 1 159.204 0.274 10 30 ACEEMO C/C=[NH+]\C[C@H](O)COCCC 307913404 572763797 /nfs/dbraw/zinc/76/37/97/572763797.db2.gz LIIISKUERUBRJD-ZKUGPGMGSA-N 1 1 159.229 0.865 10 30 ACEEMO CC[N@H+]1CCN(C)[C@@H](CC#N)C1 250258013 572764572 /nfs/dbraw/zinc/76/45/72/572764572.db2.gz JHIRJBMMZJZYRU-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](C[C@@H]2C[C@@H]2C)C1 307720796 572764604 /nfs/dbraw/zinc/76/46/04/572764604.db2.gz PLCIQRMKNLAPAL-DCAQKATOSA-N 1 1 179.263 0.712 10 30 ACEEMO C#CC[C@@H](C)[NH2+]CC(C)(C)NC 308121197 572764811 /nfs/dbraw/zinc/76/48/11/572764811.db2.gz QDGMNFJTPCAGOH-SECBINFHSA-N 1 1 168.284 0.986 10 30 ACEEMO CC#CC[NH2+][C@]1(CN)C[C@@H](C)[C@@H]1C 306747259 572765225 /nfs/dbraw/zinc/76/52/25/572765225.db2.gz FRELVEFPKPARFF-VWYCJHECSA-N 1 1 180.295 0.973 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+](C)C[C@@H]1C 306714102 572765232 /nfs/dbraw/zinc/76/52/32/572765232.db2.gz DOMSIWTZJKEXHK-VHSXEESVSA-N 1 1 182.267 0.481 10 30 ACEEMO CCC[N@@H+](C)CCC(=O)NO 307917901 572765840 /nfs/dbraw/zinc/76/58/40/572765840.db2.gz CTELJYMCOUGLIH-UHFFFAOYSA-N 1 1 160.217 0.224 10 30 ACEEMO C=CC[N@H+](CCC(N)=O)C(C)C 308122648 572766702 /nfs/dbraw/zinc/76/67/02/572766702.db2.gz RMQXRZGXZJCYNF-UHFFFAOYSA-N 1 1 170.256 0.758 10 30 ACEEMO C=CC[N@H+](C)[C@H](C)[C@@H](C)O 307746306 572766717 /nfs/dbraw/zinc/76/67/17/572766717.db2.gz VBQXSYYTGKYHQK-HTQZYQBOSA-N 1 1 143.230 0.874 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@]1(C)CO 306759824 572766881 /nfs/dbraw/zinc/76/68/81/572766881.db2.gz PWEGAIRTQLFQLK-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CCOC(=O)[C@H]21 307753874 572767567 /nfs/dbraw/zinc/76/75/67/572767567.db2.gz XMRXGPQTGJESSZ-IUCAKERBSA-N 1 1 181.235 0.810 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CCOC(=O)[C@H]21 307753874 572767574 /nfs/dbraw/zinc/76/75/74/572767574.db2.gz XMRXGPQTGJESSZ-IUCAKERBSA-N 1 1 181.235 0.810 10 30 ACEEMO C#CC[N@@H+]1CCC(F)(F)[C@H](O)C1 306707952 572767641 /nfs/dbraw/zinc/76/76/41/572767641.db2.gz NKCPWFIDQZAZHG-SSDOTTSWSA-N 1 1 175.178 0.322 10 30 ACEEMO C#CC[N@H+]1CCC(F)(F)[C@H](O)C1 306707952 572767644 /nfs/dbraw/zinc/76/76/44/572767644.db2.gz NKCPWFIDQZAZHG-SSDOTTSWSA-N 1 1 175.178 0.322 10 30 ACEEMO C=C[C@]1(O)CC[N@H+](C)C[C@@H]1C 306741835 572767656 /nfs/dbraw/zinc/76/76/56/572767656.db2.gz FCEAVNINRRIYLS-IUCAKERBSA-N 1 1 155.241 0.875 10 30 ACEEMO C=CCCN[C@H](C[NH3+])COC 307920421 572768463 /nfs/dbraw/zinc/76/84/63/572768463.db2.gz JSFXQTTZPDTSRA-MRVPVSSYSA-N 1 1 158.245 0.126 10 30 ACEEMO C=CCCN[C@@H](C[NH3+])COC 307920422 572768679 /nfs/dbraw/zinc/76/86/79/572768679.db2.gz JSFXQTTZPDTSRA-QMMMGPOBSA-N 1 1 158.245 0.126 10 30 ACEEMO C=C(F)CC[C@@H]([NH3+])C(=O)OC 307919056 572768714 /nfs/dbraw/zinc/76/87/14/572768714.db2.gz GCHCUSGZVJAYHO-ZCFIWIBFSA-N 1 1 161.176 0.750 10 30 ACEEMO C=C(C)C[N@H+](C)CC[N+](=O)[O-] 307919928 572769361 /nfs/dbraw/zinc/76/93/61/572769361.db2.gz HXMSPHBVMAKPHM-UHFFFAOYSA-N 1 1 158.201 0.771 10 30 ACEEMO C=C(C)C[N@@H+](C)CC[N+](=O)[O-] 307919928 572769366 /nfs/dbraw/zinc/76/93/66/572769366.db2.gz HXMSPHBVMAKPHM-UHFFFAOYSA-N 1 1 158.201 0.771 10 30 ACEEMO C=C1CNC[C@@H]2CCC[N@@H+]12 306793985 572769565 /nfs/dbraw/zinc/76/95/65/572769565.db2.gz FMVKCKKHMTVRRU-QMMMGPOBSA-N 1 1 138.214 0.568 10 30 ACEEMO C=C(F)CC[C@H]([NH3+])C(=O)OC 307919055 572769591 /nfs/dbraw/zinc/76/95/91/572769591.db2.gz GCHCUSGZVJAYHO-LURJTMIESA-N 1 1 161.176 0.750 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](CCC2CC2)C1 306702502 572770416 /nfs/dbraw/zinc/77/04/16/572770416.db2.gz AHNXIENDIOFFCP-NSHDSACASA-N 1 1 179.263 0.857 10 30 ACEEMO CO[C@@H]1CC[N@H+](C[C@@H](C)C#N)C1 234831586 572770915 /nfs/dbraw/zinc/77/09/15/572770915.db2.gz OFWFIDITPRUONQ-DTWKUNHWSA-N 1 1 168.240 0.867 10 30 ACEEMO CO[C@@H]1CC[N@@H+](C[C@@H](C)C#N)C1 234831586 572770918 /nfs/dbraw/zinc/77/09/18/572770918.db2.gz OFWFIDITPRUONQ-DTWKUNHWSA-N 1 1 168.240 0.867 10 30 ACEEMO C=CCOCC[NH2+][C@@H]1CCCNC1 308126205 572771129 /nfs/dbraw/zinc/77/11/29/572771129.db2.gz BBJWCXMJZTWPEL-SNVBAGLBSA-N 1 1 184.283 0.531 10 30 ACEEMO CO[C@H]1CCC[N@@H+](CC[C@H](N)C#N)C1 299908972 572772683 /nfs/dbraw/zinc/77/26/83/572772683.db2.gz KBQCUKZMOJSAPT-UWVGGRQHSA-N 1 1 197.282 0.338 10 30 ACEEMO CO[C@@H]1CCC[N@@H+](CC[C@H](N)C#N)C1 299908973 572772741 /nfs/dbraw/zinc/77/27/41/572772741.db2.gz KBQCUKZMOJSAPT-VHSXEESVSA-N 1 1 197.282 0.338 10 30 ACEEMO C=C(C[NH3+])CN(C)C[C@@H](C)OC 308125749 572772989 /nfs/dbraw/zinc/77/29/89/572772989.db2.gz VJASACBARGMLOM-SECBINFHSA-N 1 1 172.272 0.468 10 30 ACEEMO C=C(C)[C@H](O)C[C@@H]1CN(C)CC[N@H+]1C 307733360 572773060 /nfs/dbraw/zinc/77/30/60/572773060.db2.gz NCUBJEQTOSLKRT-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@H](O)C[C@@H]1C[N@H+](C)CCN1C 307733360 572773067 /nfs/dbraw/zinc/77/30/67/572773067.db2.gz NCUBJEQTOSLKRT-GHMZBOCLSA-N 1 1 198.310 0.559 10 30 ACEEMO OC[C@@H]1CC[N@@H+](C/C=C\CS)C1 307924903 572773283 /nfs/dbraw/zinc/77/32/83/572773283.db2.gz QHCAXKAZOIJSCI-JKERVTFKSA-N 1 1 187.308 0.787 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CC 306762593 572776869 /nfs/dbraw/zinc/77/68/69/572776869.db2.gz TUYRDTSNSLAGBN-SSDOTTSWSA-N 1 1 111.188 0.960 10 30 ACEEMO OC[C@H]1CC[N@@H+](C/C=C\CS)C1 307924902 572773493 /nfs/dbraw/zinc/77/34/93/572773493.db2.gz QHCAXKAZOIJSCI-IYABHPQVSA-N 1 1 187.308 0.787 10 30 ACEEMO C/C=C/C[NH+]1CCN(CC#N)CC1 70994798 572773691 /nfs/dbraw/zinc/77/36/91/572773691.db2.gz YEVYYVNHKXBWJF-NSCUHMNNSA-N 1 1 179.267 0.704 10 30 ACEEMO C#C[C@H](C)[NH2+]CC1=CC[N@@H+](C)CC1 306742915 572774158 /nfs/dbraw/zinc/77/41/58/572774158.db2.gz GNYFONUWNQYWHB-JTQLQIEISA-N 1 1 178.279 0.860 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+]([C@@H](C)C2CC2)C1 307760348 572774354 /nfs/dbraw/zinc/77/43/54/572774354.db2.gz VNXHCPUNMYKGAR-GXSJLCMTSA-N 1 1 179.263 0.855 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCOC[C@H](O)C1 307717503 572774457 /nfs/dbraw/zinc/77/44/57/572774457.db2.gz NCKFZAYOIBEVMS-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO CC[C@H](C)[N@@H+](CCO)CCC=O 308116921 572774536 /nfs/dbraw/zinc/77/45/36/572774536.db2.gz MZVMYBLUTKPROZ-VIFPVBQESA-N 1 1 173.256 0.668 10 30 ACEEMO C#CCN1CC[N@H+](C)CC[C@H]1C 307746521 572775004 /nfs/dbraw/zinc/77/50/04/572775004.db2.gz VRDKVVYPTYKKBU-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+]1CCN(C)CC[C@H]1C 307746521 572775008 /nfs/dbraw/zinc/77/50/08/572775008.db2.gz VRDKVVYPTYKKBU-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCN(C)CC[C@H]1C 307746521 572775010 /nfs/dbraw/zinc/77/50/10/572775010.db2.gz VRDKVVYPTYKKBU-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCN[C@H]1C[N@@H+](C(C)C)C[C@@H]1C 307706199 572776097 /nfs/dbraw/zinc/77/60/97/572776097.db2.gz ZNAARCRLPWRHGZ-QWRGUYRKSA-N 1 1 180.295 0.938 10 30 ACEEMO C#CC[NH2+][C@H]1CN(C(C)C)C[C@@H]1C 307706199 572776101 /nfs/dbraw/zinc/77/61/01/572776101.db2.gz ZNAARCRLPWRHGZ-QWRGUYRKSA-N 1 1 180.295 0.938 10 30 ACEEMO C=C[C@@H](C)[NH2+]Cc1cnn(C)n1 307928583 572776557 /nfs/dbraw/zinc/77/65/57/572776557.db2.gz APFAGYUOKGGJJV-SSDOTTSWSA-N 1 1 166.228 0.479 10 30 ACEEMO C=C[C@H](C)[NH2+]Cc1cnn(C)n1 307928584 572776799 /nfs/dbraw/zinc/77/67/99/572776799.db2.gz APFAGYUOKGGJJV-ZETCQYMHSA-N 1 1 166.228 0.479 10 30 ACEEMO C=C(C)[C@@H](O)C[C@H]1CN(C)CC[N@H+]1C 307733362 572777338 /nfs/dbraw/zinc/77/73/38/572777338.db2.gz NCUBJEQTOSLKRT-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)C[C@H]1C[N@@H+](C)CCN1C 307733362 572777343 /nfs/dbraw/zinc/77/73/43/572777343.db2.gz NCUBJEQTOSLKRT-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=C(C)[C@@H](O)C[C@H]1C[N@H+](C)CCN1C 307733362 572777349 /nfs/dbraw/zinc/77/73/49/572777349.db2.gz NCUBJEQTOSLKRT-QWRGUYRKSA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[NH2+][C@@H](CN)CC(=O)NC(C)C 85625983 572777718 /nfs/dbraw/zinc/77/77/18/572777718.db2.gz AKNYFOKFUYLMBJ-SECBINFHSA-N 1 1 199.298 0.004 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](CCC)C1 307745251 572778220 /nfs/dbraw/zinc/77/82/20/572778220.db2.gz RGTGODODTNNDPH-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C=C[C@@H](C[NH+]1CCCC1)NC 307720487 572778503 /nfs/dbraw/zinc/77/85/03/572778503.db2.gz UGWSTSSWNREIAD-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=C(C)CNC(=O)C[NH+]1CCC1 307929312 572778551 /nfs/dbraw/zinc/77/85/51/572778551.db2.gz BIAVNVUKUVEZGK-UHFFFAOYSA-N 1 1 168.240 0.384 10 30 ACEEMO C=C(C[NH3+])CN1C[C@H](O)C(C)(C)C1 306740466 572778604 /nfs/dbraw/zinc/77/86/04/572778604.db2.gz TXQCNBGIHQQBNH-VIFPVBQESA-N 1 1 184.283 0.204 10 30 ACEEMO N#CCC(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]12 49570164 572778641 /nfs/dbraw/zinc/77/86/41/572778641.db2.gz DJABANLTSGEAJB-BDAKNGLRSA-N 1 1 193.250 0.253 10 30 ACEEMO N#CCC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 49570163 572778793 /nfs/dbraw/zinc/77/87/93/572778793.db2.gz DJABANLTSGEAJB-RKDXNWHRSA-N 1 1 193.250 0.253 10 30 ACEEMO C=CC[NH2+][C@H](CN)CC(=O)NCCC 85625558 572778934 /nfs/dbraw/zinc/77/89/34/572778934.db2.gz GDTVZQAFGYPCJS-VIFPVBQESA-N 1 1 199.298 0.006 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[N@H+](CC)C[C@H]1C 306755698 572779173 /nfs/dbraw/zinc/77/91/73/572779173.db2.gz LIXPGBJPRZEVKW-OUAUKWLOSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[N@@H+](CC)C[C@H]1C 306755698 572779178 /nfs/dbraw/zinc/77/91/78/572779178.db2.gz LIXPGBJPRZEVKW-OUAUKWLOSA-N 1 1 180.295 0.938 10 30 ACEEMO C=CCCOCCN[C@H](C)[C@@H](C)[NH3+] 308118886 572779414 /nfs/dbraw/zinc/77/94/14/572779414.db2.gz BZKWBBQCSJDOSD-NXEZZACHSA-N 1 1 186.299 0.904 10 30 ACEEMO C=CCCOCC[NH2+][C@H](C)[C@@H](C)N 308118886 572779416 /nfs/dbraw/zinc/77/94/16/572779416.db2.gz BZKWBBQCSJDOSD-NXEZZACHSA-N 1 1 186.299 0.904 10 30 ACEEMO N#CCC(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12 49570166 572779684 /nfs/dbraw/zinc/77/96/84/572779684.db2.gz DJABANLTSGEAJB-IUCAKERBSA-N 1 1 193.250 0.253 10 30 ACEEMO C=CCCOCCN[C@@H](C)[C@H](C)[NH3+] 308118887 572779754 /nfs/dbraw/zinc/77/97/54/572779754.db2.gz BZKWBBQCSJDOSD-UWVGGRQHSA-N 1 1 186.299 0.904 10 30 ACEEMO C=CCCOCC[NH2+][C@@H](C)[C@H](C)N 308118887 572779759 /nfs/dbraw/zinc/77/97/59/572779759.db2.gz BZKWBBQCSJDOSD-UWVGGRQHSA-N 1 1 186.299 0.904 10 30 ACEEMO C=CCCOCCN[C@H](C)[C@H](C)[NH3+] 308118888 572779875 /nfs/dbraw/zinc/77/98/75/572779875.db2.gz BZKWBBQCSJDOSD-VHSXEESVSA-N 1 1 186.299 0.904 10 30 ACEEMO C=CCCOCC[NH2+][C@H](C)[C@H](C)N 308118888 572779879 /nfs/dbraw/zinc/77/98/79/572779879.db2.gz BZKWBBQCSJDOSD-VHSXEESVSA-N 1 1 186.299 0.904 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H]2C(=O)NC[C@H]21 299994220 572780300 /nfs/dbraw/zinc/78/03/00/572780300.db2.gz DUTUZOFKQKRJON-VHSXEESVSA-N 1 1 192.262 0.220 10 30 ACEEMO C#CC[N@H+](CC)[C@H]1C[C@H]1CO 307755464 572780304 /nfs/dbraw/zinc/78/03/04/572780304.db2.gz DPEYXNWMQDTHFE-IUCAKERBSA-N 1 1 153.225 0.322 10 30 ACEEMO C=CC[NH2+][C@H](CN)CC(=O)NC(C)C 85625979 572780749 /nfs/dbraw/zinc/78/07/49/572780749.db2.gz AKNYFOKFUYLMBJ-VIFPVBQESA-N 1 1 199.298 0.004 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](C2CCC2)C1 307727125 572783117 /nfs/dbraw/zinc/78/31/17/572783117.db2.gz FANQJLFBPPZPJB-SNVBAGLBSA-N 1 1 165.236 0.609 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@H]2C(=O)NC[C@H]21 299994217 572780934 /nfs/dbraw/zinc/78/09/34/572780934.db2.gz DUTUZOFKQKRJON-NXEZZACHSA-N 1 1 192.262 0.220 10 30 ACEEMO N#CCC(=O)N[C@H]1CC[N@H+]2CCC[C@H]12 49570165 572781027 /nfs/dbraw/zinc/78/10/27/572781027.db2.gz DJABANLTSGEAJB-DTWKUNHWSA-N 1 1 193.250 0.253 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](C)[C@H](O)C1 299981683 572781033 /nfs/dbraw/zinc/78/10/33/572781033.db2.gz ZOOJTKQYBDJQEJ-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CC[N@@H+](C)C(C)(C)CN 306831964 572781087 /nfs/dbraw/zinc/78/10/87/572781087.db2.gz NKXCSHIKZJIGKI-UHFFFAOYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=CC[N@H+](C)C(C)(C)CN 306831964 572781092 /nfs/dbraw/zinc/78/10/92/572781092.db2.gz NKXCSHIKZJIGKI-UHFFFAOYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=C[C@@H]1CCC[N@@H+]1CCO 306762630 572781118 /nfs/dbraw/zinc/78/11/18/572781118.db2.gz UADJRNKICTZTBC-MRVPVSSYSA-N 1 1 141.214 0.629 10 30 ACEEMO N#C[C@@]1(CCCCO)CCC[NH2+]1 308119910 572781424 /nfs/dbraw/zinc/78/14/24/572781424.db2.gz OKOJMJKYVSMWQQ-SECBINFHSA-N 1 1 168.240 0.795 10 30 ACEEMO C=C([C@@H]([NH3+])CN(C)C)C(F)(F)F 308119953 572781553 /nfs/dbraw/zinc/78/15/53/572781553.db2.gz ONEYKMPSXNCCFD-LURJTMIESA-N 1 1 182.189 0.994 10 30 ACEEMO N#C[C@]1(CCCCO)CCC[NH2+]1 308119911 572781701 /nfs/dbraw/zinc/78/17/01/572781701.db2.gz OKOJMJKYVSMWQQ-VIFPVBQESA-N 1 1 168.240 0.795 10 30 ACEEMO C=C1CNC[C@@H]2CCCC[N@@H+]12 306795068 572781818 /nfs/dbraw/zinc/78/18/18/572781818.db2.gz GGAWXVCILSORLZ-VIFPVBQESA-N 1 1 152.241 0.958 10 30 ACEEMO C=C1C[NH2+]C[C@@H]2CCCCN12 306795068 572781821 /nfs/dbraw/zinc/78/18/21/572781821.db2.gz GGAWXVCILSORLZ-VIFPVBQESA-N 1 1 152.241 0.958 10 30 ACEEMO C=CCCOCCN[C@@H](C)[C@@H](C)[NH3+] 308118889 572782125 /nfs/dbraw/zinc/78/21/25/572782125.db2.gz BZKWBBQCSJDOSD-ZJUUUORDSA-N 1 1 186.299 0.904 10 30 ACEEMO C=CCCOCC[NH2+][C@@H](C)[C@@H](C)N 308118889 572782130 /nfs/dbraw/zinc/78/21/30/572782130.db2.gz BZKWBBQCSJDOSD-ZJUUUORDSA-N 1 1 186.299 0.904 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@H](O)[C@@H](CO)C1 306858144 572782135 /nfs/dbraw/zinc/78/21/35/572782135.db2.gz CCMOMQKXQHBYDG-AEJSXWLSSA-N 1 1 185.267 0.236 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1C[N@H+](C)CCO1 306885375 572782147 /nfs/dbraw/zinc/78/21/47/572782147.db2.gz RHDDKAZNCCTKQP-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1C[N@@H+](C)CCO1 306885375 572782149 /nfs/dbraw/zinc/78/21/49/572782149.db2.gz RHDDKAZNCCTKQP-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](C)[C@H](O)C1 299981685 572782311 /nfs/dbraw/zinc/78/23/11/572782311.db2.gz ZOOJTKQYBDJQEJ-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CCNC[C@H](O)C[N@H+](C)C(C)C 308128749 572782726 /nfs/dbraw/zinc/78/27/26/572782726.db2.gz GKAZFSVICBFCNZ-JTQLQIEISA-N 1 1 186.299 0.463 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](C[Si](C)(C)C)C1 306887884 572783055 /nfs/dbraw/zinc/78/30/55/572783055.db2.gz VEKOXSIAQKJYLH-SNVBAGLBSA-N 1 1 197.354 0.934 10 30 ACEEMO C=C[C@@H](C)[N@@H+](CC)CCO 49572765 572783622 /nfs/dbraw/zinc/78/36/22/572783622.db2.gz ULYBAELBMPOVCA-MRVPVSSYSA-N 1 1 143.230 0.875 10 30 ACEEMO C=C(C)C[N@H+](C)[C@H](C)CC(N)=O 308129204 572784150 /nfs/dbraw/zinc/78/41/50/572784150.db2.gz WQLLDVYFJITZPV-MRVPVSSYSA-N 1 1 170.256 0.758 10 30 ACEEMO C#CCn1c[nH+]c(C(C)(C)OC)c1N 306795126 572784341 /nfs/dbraw/zinc/78/43/41/572784341.db2.gz UGWDBQUVTIYIHP-UHFFFAOYSA-N 1 1 193.250 0.980 10 30 ACEEMO C=C(C)C[N@H+](C)[C@@H](C)CC(N)=O 308129205 572784777 /nfs/dbraw/zinc/78/47/77/572784777.db2.gz WQLLDVYFJITZPV-QMMMGPOBSA-N 1 1 170.256 0.758 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](C[C@H]2C[C@H]2C)C1 307720797 572784959 /nfs/dbraw/zinc/78/49/59/572784959.db2.gz PLCIQRMKNLAPAL-MXWKQRLJSA-N 1 1 179.263 0.712 10 30 ACEEMO C=C(CC)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 307708939 572785253 /nfs/dbraw/zinc/78/52/53/572785253.db2.gz KRCOYGUXVYKKNM-ZJUUUORDSA-N 1 1 185.267 0.380 10 30 ACEEMO C=CC[N@H+]1CCN(C)[C@H](CC#N)C1 250404332 572785356 /nfs/dbraw/zinc/78/53/56/572785356.db2.gz UIYCAZNDPLFGGI-SNVBAGLBSA-N 1 1 179.267 0.702 10 30 ACEEMO C=CC[N@@H+]1CCN(C)[C@H](CC#N)C1 250404332 572785359 /nfs/dbraw/zinc/78/53/59/572785359.db2.gz UIYCAZNDPLFGGI-SNVBAGLBSA-N 1 1 179.267 0.702 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCOC[C@@H](O)C1 307717501 572785426 /nfs/dbraw/zinc/78/54/26/572785426.db2.gz NCKFZAYOIBEVMS-BDAKNGLRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@@H](O)[C@@H](CO)C1 306858146 572785431 /nfs/dbraw/zinc/78/54/31/572785431.db2.gz CCMOMQKXQHBYDG-IVZWLZJFSA-N 1 1 185.267 0.236 10 30 ACEEMO COC[C@H]1CCCC[N@H+]1CC=O 307764459 572785737 /nfs/dbraw/zinc/78/57/37/572785737.db2.gz MMDOQROFZAEPGN-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=C[C@H]([NH2+]CC(N)=O)c1ccccc1 238546459 572785920 /nfs/dbraw/zinc/78/59/20/572785920.db2.gz GVGVAINMNKQAHT-JTQLQIEISA-N 1 1 190.246 0.989 10 30 ACEEMO N#C[C@H](C[NH2+]CCCO)C(F)(F)F 236493094 572785949 /nfs/dbraw/zinc/78/59/49/572785949.db2.gz PNMXIDUPFNXGAO-ZCFIWIBFSA-N 1 1 196.172 0.660 10 30 ACEEMO COC[C@@H]1CCCC[N@H+]1CC=O 307764460 572786399 /nfs/dbraw/zinc/78/63/99/572786399.db2.gz MMDOQROFZAEPGN-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C=C[C@H](O)[C@H](CO)Cc1c[nH+]cn1C 238531114 572786536 /nfs/dbraw/zinc/78/65/36/572786536.db2.gz JEQROUKUJOXLCM-WPRPVWTQSA-N 1 1 196.250 0.118 10 30 ACEEMO CC(C)[N@H+](CCC#N)[C@@H]1C[C@@H]1CO 308130979 572786542 /nfs/dbraw/zinc/78/65/42/572786542.db2.gz AWXWVQPXMHFJOQ-NXEZZACHSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)[N@@H+](CCC#N)[C@@H]1C[C@@H]1CO 308130979 572786544 /nfs/dbraw/zinc/78/65/44/572786544.db2.gz AWXWVQPXMHFJOQ-NXEZZACHSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)[N@H+](CCC#N)[C@H]1C[C@H]1CO 308130980 572786624 /nfs/dbraw/zinc/78/66/24/572786624.db2.gz AWXWVQPXMHFJOQ-UWVGGRQHSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)[N@@H+](CCC#N)[C@H]1C[C@H]1CO 308130980 572786627 /nfs/dbraw/zinc/78/66/27/572786627.db2.gz AWXWVQPXMHFJOQ-UWVGGRQHSA-N 1 1 182.267 0.991 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@H+](C)CCO1 306885377 572786710 /nfs/dbraw/zinc/78/67/10/572786710.db2.gz RHDDKAZNCCTKQP-RKDXNWHRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1C[N@@H+](C)CCO1 306885377 572786713 /nfs/dbraw/zinc/78/67/13/572786713.db2.gz RHDDKAZNCCTKQP-RKDXNWHRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C[C@@H](O)[C@@H](CO)Cc1c[nH+]cn1C 238531263 572786740 /nfs/dbraw/zinc/78/67/40/572786740.db2.gz JEQROUKUJOXLCM-PSASIEDQSA-N 1 1 196.250 0.118 10 30 ACEEMO C#CC[N@H+](C)C[C@H](O)CC 306861098 572786781 /nfs/dbraw/zinc/78/67/81/572786781.db2.gz FGDZNRHFKCWJTR-MRVPVSSYSA-N 1 1 141.214 0.322 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CC[C@@H](O)C[C@H]2C1 306865753 572786866 /nfs/dbraw/zinc/78/68/66/572786866.db2.gz MKUVBGODIMPQQD-GARJFASQSA-N 1 1 179.263 0.712 10 30 ACEEMO C=CC[N@H+](C)[C@@H](C)[C@@H](C)O 307746307 572786898 /nfs/dbraw/zinc/78/68/98/572786898.db2.gz VBQXSYYTGKYHQK-JGVFFNPUSA-N 1 1 143.230 0.874 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@@H]2C[C@]2(CO)C1 307746400 572786992 /nfs/dbraw/zinc/78/69/92/572786992.db2.gz VFMDMWSYKWABFK-LPEHRKFASA-N 1 1 167.252 0.875 10 30 ACEEMO C=C[C@H](O)[C@@H](CO)Cc1c[nH+]cn1C 238531242 572787216 /nfs/dbraw/zinc/78/72/16/572787216.db2.gz JEQROUKUJOXLCM-SCZZXKLOSA-N 1 1 196.250 0.118 10 30 ACEEMO C#C[C@H](C)NC[C@@H]1C[C@H](C)[N@H+](C)C1 307718719 572787236 /nfs/dbraw/zinc/78/72/36/572787236.db2.gz PUBJQPQMRIYVBI-DCAQKATOSA-N 1 1 180.295 0.938 10 30 ACEEMO N#C[C@@H](C[NH2+]CCCO)C(F)(F)F 236493261 572787237 /nfs/dbraw/zinc/78/72/37/572787237.db2.gz PNMXIDUPFNXGAO-LURJTMIESA-N 1 1 196.172 0.660 10 30 ACEEMO C#C[C@H](C)NC[C@@H]1C[C@H](C)[N@@H+](C)C1 307718719 572787239 /nfs/dbraw/zinc/78/72/39/572787239.db2.gz PUBJQPQMRIYVBI-DCAQKATOSA-N 1 1 180.295 0.938 10 30 ACEEMO C=C(C[N@H+]1CCC[C@@H](O)C1)OC 307725636 572787270 /nfs/dbraw/zinc/78/72/70/572787270.db2.gz BEDJHMROADLYBD-SECBINFHSA-N 1 1 171.240 0.603 10 30 ACEEMO CC(C)[N@H+](CCC#N)[C@@H]1C[C@H]1CO 308130981 572787492 /nfs/dbraw/zinc/78/74/92/572787492.db2.gz AWXWVQPXMHFJOQ-VHSXEESVSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)[N@@H+](CCC#N)[C@@H]1C[C@H]1CO 308130981 572787498 /nfs/dbraw/zinc/78/74/98/572787498.db2.gz AWXWVQPXMHFJOQ-VHSXEESVSA-N 1 1 182.267 0.991 10 30 ACEEMO C=CC[C@@H](N)C[NH+]1CCCC1 307721327 572787723 /nfs/dbraw/zinc/78/77/23/572787723.db2.gz VYJJFUJZLZFDFA-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=CC[C@@H]([NH3+])CN1CCCC1 307721327 572787726 /nfs/dbraw/zinc/78/77/26/572787726.db2.gz VYJJFUJZLZFDFA-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO CC(C)[N@H+](CCC#N)[C@H]1C[C@@H]1CO 308130982 572787916 /nfs/dbraw/zinc/78/79/16/572787916.db2.gz AWXWVQPXMHFJOQ-ZJUUUORDSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)[N@@H+](CCC#N)[C@H]1C[C@@H]1CO 308130982 572787919 /nfs/dbraw/zinc/78/79/19/572787919.db2.gz AWXWVQPXMHFJOQ-ZJUUUORDSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](CCC[NH3+])N(C)CCC#N 308131096 572788076 /nfs/dbraw/zinc/78/80/76/572788076.db2.gz XPNZLYRTPZLSJS-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nnc(C)o1 306803131 572788296 /nfs/dbraw/zinc/78/82/96/572788296.db2.gz VIVYIHDXMXVYQF-ZCFIWIBFSA-N 1 1 151.169 0.401 10 30 ACEEMO CC#CCNC[C@H]1C[C@@H](C)[N@@H+](C)C1 306882829 572788474 /nfs/dbraw/zinc/78/84/74/572788474.db2.gz JIGXVZWIAKUYOJ-GHMZBOCLSA-N 1 1 180.295 0.940 10 30 ACEEMO C=C(C)C[N@H+](C)[C@H]1C[C@H]1CO 307761084 572788630 /nfs/dbraw/zinc/78/86/30/572788630.db2.gz YDMHQXXPVXXCAO-IUCAKERBSA-N 1 1 155.241 0.875 10 30 ACEEMO C#C[C@H](NC)[C@@](C)(CC)[NH+](C)C 85746439 572789264 /nfs/dbraw/zinc/78/92/64/572789264.db2.gz PZZHESOOLNBQBS-VHSXEESVSA-N 1 1 168.284 0.938 10 30 ACEEMO C[C@@H](CCC[NH3+])N(C)CCC#N 308131097 572789390 /nfs/dbraw/zinc/78/93/90/572789390.db2.gz XPNZLYRTPZLSJS-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@H](O)[C@H](CO)C1 306858145 572789428 /nfs/dbraw/zinc/78/94/28/572789428.db2.gz CCMOMQKXQHBYDG-GUBZILKMSA-N 1 1 185.267 0.236 10 30 ACEEMO N#CC(CC[NH+]1CCCCC1)C(N)=O 238552264 572789791 /nfs/dbraw/zinc/78/97/91/572789791.db2.gz UFUGRQVFCDFUKI-SECBINFHSA-N 1 1 195.266 0.487 10 30 ACEEMO C#C[C@H](C)[NH2+]C[C@H]1C[C@H](C)[N@@H+](C)C1 307718720 572790047 /nfs/dbraw/zinc/79/00/47/572790047.db2.gz PUBJQPQMRIYVBI-GARJFASQSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)NC[C@H]1C[C@H](C)[N@H+](C)C1 307718720 572790052 /nfs/dbraw/zinc/79/00/52/572790052.db2.gz PUBJQPQMRIYVBI-GARJFASQSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)NC[C@H]1C[C@H](C)[N@@H+](C)C1 307718720 572790053 /nfs/dbraw/zinc/79/00/53/572790053.db2.gz PUBJQPQMRIYVBI-GARJFASQSA-N 1 1 180.295 0.938 10 30 ACEEMO CC/C=[NH+]\[C@@H](C)CO 307768877 572790124 /nfs/dbraw/zinc/79/01/24/572790124.db2.gz AAJHWMPHZDNRRF-BBEKVSQQSA-N 1 1 115.176 0.848 10 30 ACEEMO C#CC[N@@H+]1C[C@H](O)CC[C@H]1C 306866740 572790387 /nfs/dbraw/zinc/79/03/87/572790387.db2.gz OFSZKLIIQZAVLZ-RKDXNWHRSA-N 1 1 153.225 0.465 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CC#CC 306862245 572790608 /nfs/dbraw/zinc/79/06/08/572790608.db2.gz IDJAVTSUYGBQOW-SECBINFHSA-N 1 1 135.210 0.963 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CCOC(=O)[C@@H]21 307753873 572791197 /nfs/dbraw/zinc/79/11/97/572791197.db2.gz XMRXGPQTGJESSZ-DTWKUNHWSA-N 1 1 181.235 0.810 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CCOC(=O)[C@@H]21 307753873 572791200 /nfs/dbraw/zinc/79/12/00/572791200.db2.gz XMRXGPQTGJESSZ-DTWKUNHWSA-N 1 1 181.235 0.810 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@H+](C)CCO1 306885374 572791240 /nfs/dbraw/zinc/79/12/40/572791240.db2.gz RHDDKAZNCCTKQP-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1C[N@@H+](C)CCO1 306885374 572791244 /nfs/dbraw/zinc/79/12/44/572791244.db2.gz RHDDKAZNCCTKQP-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO C#C[C@@H](NC)[C@](C)(CC)[NH+](C)C 85746433 572791316 /nfs/dbraw/zinc/79/13/16/572791316.db2.gz PZZHESOOLNBQBS-ZJUUUORDSA-N 1 1 168.284 0.938 10 30 ACEEMO C=C(C)C[N@H+](C)[C@@H]1C[C@@H]1CO 307761085 572791586 /nfs/dbraw/zinc/79/15/86/572791586.db2.gz YDMHQXXPVXXCAO-RKDXNWHRSA-N 1 1 155.241 0.875 10 30 ACEEMO C#CC[C@H]1C[N@H+](C)C[C@H](C)C1=O 307721631 572791843 /nfs/dbraw/zinc/79/18/43/572791843.db2.gz QTQQOULTLWPJTM-IUCAKERBSA-N 1 1 165.236 0.777 10 30 ACEEMO C#CCN1C[C@@H](C)[N@@H+]2CCC[C@@H]2C1 307761119 572791876 /nfs/dbraw/zinc/79/18/76/572791876.db2.gz YGBDETSAXUFVCZ-GHMZBOCLSA-N 1 1 178.279 0.788 10 30 ACEEMO C=C(C[NH3+])CN1CCC[C@@H](O)[C@H]1C 307727747 572792540 /nfs/dbraw/zinc/79/25/40/572792540.db2.gz FLUMHPVANHUSBC-NXEZZACHSA-N 1 1 184.283 0.347 10 30 ACEEMO C=C(C)[C@H](O)[C@H]1C[N@H+](C)CCO1 306885373 572792799 /nfs/dbraw/zinc/79/27/99/572792799.db2.gz RHDDKAZNCCTKQP-BDAKNGLRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C(C)[C@H](O)[C@H]1C[N@@H+](C)CCO1 306885373 572792802 /nfs/dbraw/zinc/79/28/02/572792802.db2.gz RHDDKAZNCCTKQP-BDAKNGLRSA-N 1 1 171.240 0.254 10 30 ACEEMO C=C[C@H]1CC[N@@H+](C)[C@H]1C(=O)OC 306847393 572792826 /nfs/dbraw/zinc/79/28/26/572792826.db2.gz JSJNBUKYMLLOPF-JGVFFNPUSA-N 1 1 169.224 0.666 10 30 ACEEMO C#C[C@]1(O)CC[N@H+]([C@H](C)C2CC2)C1 307760349 572793246 /nfs/dbraw/zinc/79/32/46/572793246.db2.gz VNXHCPUNMYKGAR-KOLCDFICSA-N 1 1 179.263 0.855 10 30 ACEEMO C#C[C@H](C)NCCC(C)(C)[NH3+] 307721380 572793298 /nfs/dbraw/zinc/79/32/98/572793298.db2.gz WIAFRQXLDDYZAM-QMMMGPOBSA-N 1 1 154.257 0.725 10 30 ACEEMO C#C[C@@H]([NH2+]C1COC1)[C@H]1CCCO1 307758926 572794113 /nfs/dbraw/zinc/79/41/13/572794113.db2.gz QFFZKFLGBOAVNX-NXEZZACHSA-N 1 1 181.235 0.156 10 30 ACEEMO C[NH+](C)CCCN1CCC[C@@H](C=O)C1 125985531 572794347 /nfs/dbraw/zinc/79/43/47/572794347.db2.gz DNVYADRGPJCFJW-LLVKDONJSA-N 1 1 198.310 0.849 10 30 ACEEMO C#CC[N@H+](C)CC1(CO)CC1 307756104 572794904 /nfs/dbraw/zinc/79/49/04/572794904.db2.gz GSSGMJVDHOTRRF-UHFFFAOYSA-N 1 1 153.225 0.324 10 30 ACEEMO C=C(C[N@H+]1CCC[C@H](O)C1)OC 307725637 572795008 /nfs/dbraw/zinc/79/50/08/572795008.db2.gz BEDJHMROADLYBD-VIFPVBQESA-N 1 1 171.240 0.603 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](C)[C@H](CO)C1 307710667 572795477 /nfs/dbraw/zinc/79/54/77/572795477.db2.gz QMTBIBVJAOTEMJ-ZJUUUORDSA-N 1 1 167.252 0.570 10 30 ACEEMO CC#CCC[NH2+]CC(C)(C)N 307721365 572795549 /nfs/dbraw/zinc/79/55/49/572795549.db2.gz WDNOOQJYQMMVSQ-UHFFFAOYSA-N 1 1 154.257 0.727 10 30 ACEEMO CC#CCCNCC(C)(C)[NH3+] 307721365 572795555 /nfs/dbraw/zinc/79/55/55/572795555.db2.gz WDNOOQJYQMMVSQ-UHFFFAOYSA-N 1 1 154.257 0.727 10 30 ACEEMO CN(C)CCC[N@H+]1CCC[C@H](C=O)C1 125985287 572795740 /nfs/dbraw/zinc/79/57/40/572795740.db2.gz DNVYADRGPJCFJW-NSHDSACASA-N 1 1 198.310 0.849 10 30 ACEEMO C[NH+](C)CCCN1CCC[C@H](C=O)C1 125985287 572795742 /nfs/dbraw/zinc/79/57/42/572795742.db2.gz DNVYADRGPJCFJW-NSHDSACASA-N 1 1 198.310 0.849 10 30 ACEEMO C#C[C@H](C)NC[C@@H]1C[C@@H](C)[N@H+](C)C1 307718718 572795816 /nfs/dbraw/zinc/79/58/16/572795816.db2.gz PUBJQPQMRIYVBI-AXFHLTTASA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)NC[C@@H]1C[C@@H](C)[N@@H+](C)C1 307718718 572795821 /nfs/dbraw/zinc/79/58/21/572795821.db2.gz PUBJQPQMRIYVBI-AXFHLTTASA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H]([NH2+]C1COC1)[C@@H]1CCCO1 307758927 572796827 /nfs/dbraw/zinc/79/68/27/572796827.db2.gz QFFZKFLGBOAVNX-UWVGGRQHSA-N 1 1 181.235 0.156 10 30 ACEEMO C#CCN[C@@H]1C[N@@H+](C(C)C)C[C@H]1C 307706194 572797063 /nfs/dbraw/zinc/79/70/63/572797063.db2.gz ZNAARCRLPWRHGZ-GHMZBOCLSA-N 1 1 180.295 0.938 10 30 ACEEMO C#CC[NH2+][C@@H]1CN(C(C)C)C[C@H]1C 307706194 572797066 /nfs/dbraw/zinc/79/70/66/572797066.db2.gz ZNAARCRLPWRHGZ-GHMZBOCLSA-N 1 1 180.295 0.938 10 30 ACEEMO C#CCNC(=O)C[N@H+](C)C(CC)CC 92695937 572797187 /nfs/dbraw/zinc/79/71/87/572797187.db2.gz YAIQGLAXTXNTAZ-UHFFFAOYSA-N 1 1 196.294 0.856 10 30 ACEEMO CC#CCNC[C@@H]1C[C@@H](C)[N@@H+](C)C1 306882830 572797261 /nfs/dbraw/zinc/79/72/61/572797261.db2.gz JIGXVZWIAKUYOJ-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C=CC[N@H+](C)[C@@H](C)[C@H](C)O 307746309 572797377 /nfs/dbraw/zinc/79/73/77/572797377.db2.gz VBQXSYYTGKYHQK-YUMQZZPRSA-N 1 1 143.230 0.874 10 30 ACEEMO C#CCN1CC[N@H+](C)CC[C@@H]1C 307746520 572798575 /nfs/dbraw/zinc/79/85/75/572798575.db2.gz VRDKVVYPTYKKBU-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+]1CCN(C)CC[C@@H]1C 307746520 572798579 /nfs/dbraw/zinc/79/85/79/572798579.db2.gz VRDKVVYPTYKKBU-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCN(C)CC[C@@H]1C 307746520 572798583 /nfs/dbraw/zinc/79/85/83/572798583.db2.gz VRDKVVYPTYKKBU-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C=CC[C@H](N)C[NH+]1CCCC1 307721328 572798903 /nfs/dbraw/zinc/79/89/03/572798903.db2.gz VYJJFUJZLZFDFA-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CC[C@H]([NH3+])CN1CCCC1 307721328 572798905 /nfs/dbraw/zinc/79/89/05/572798905.db2.gz VYJJFUJZLZFDFA-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=C(C)C[N@H+](C)[C@@H]1C[C@H]1CO 307761083 572798933 /nfs/dbraw/zinc/79/89/33/572798933.db2.gz YDMHQXXPVXXCAO-DTWKUNHWSA-N 1 1 155.241 0.875 10 30 ACEEMO C#CCCC[N@H+](C)[C@H](C)C(N)=O 307939141 572798994 /nfs/dbraw/zinc/79/89/94/572798994.db2.gz AQIXNAJRJAGZIP-MRVPVSSYSA-N 1 1 168.240 0.205 10 30 ACEEMO C#CC[C@H](C)[NH2+]CC(C)(C)N 307719498 572799018 /nfs/dbraw/zinc/79/90/18/572799018.db2.gz RTISBFBFWVKXAR-QMMMGPOBSA-N 1 1 154.257 0.725 10 30 ACEEMO C#CC[N@H+]1C[C@H]2C[C@H](O)CC[C@H]2C1 306865754 572799084 /nfs/dbraw/zinc/79/90/84/572799084.db2.gz MKUVBGODIMPQQD-HBNTYKKESA-N 1 1 179.263 0.712 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCCO 307749615 572799479 /nfs/dbraw/zinc/79/94/79/572799479.db2.gz HJDNBYCNAJJQIA-QMMMGPOBSA-N 1 1 141.214 0.322 10 30 ACEEMO C#C[C@@H](C)NCCC(C)(C)[NH3+] 307721379 572799656 /nfs/dbraw/zinc/79/96/56/572799656.db2.gz WIAFRQXLDDYZAM-MRVPVSSYSA-N 1 1 154.257 0.725 10 30 ACEEMO C#C[C@]1(O)CC[N@H+]([C@@H](C)C2CC2)C1 307760351 572800115 /nfs/dbraw/zinc/80/01/15/572800115.db2.gz VNXHCPUNMYKGAR-ONGXEEELSA-N 1 1 179.263 0.855 10 30 ACEEMO C=C(C[NH3+])CN1CCC[C@@H](O)[C@@H]1C 307727752 572800131 /nfs/dbraw/zinc/80/01/31/572800131.db2.gz FLUMHPVANHUSBC-VHSXEESVSA-N 1 1 184.283 0.347 10 30 ACEEMO C#CCCC[N@H+](C)[C@@H](C)C(N)=O 307939143 572800875 /nfs/dbraw/zinc/80/08/75/572800875.db2.gz AQIXNAJRJAGZIP-QMMMGPOBSA-N 1 1 168.240 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](O)CC[C@H]1C 306866637 572801312 /nfs/dbraw/zinc/80/13/12/572801312.db2.gz OFSZKLIIQZAVLZ-BDAKNGLRSA-N 1 1 153.225 0.465 10 30 ACEEMO CC(C)[N@H+](C)CC(=O)O[C@H](C)C#N 308132372 572803568 /nfs/dbraw/zinc/80/35/68/572803568.db2.gz BTDQQNPEBZLFNM-MRVPVSSYSA-N 1 1 184.239 0.782 10 30 ACEEMO CC(C)[N@@H+](C)CC(=O)O[C@H](C)C#N 308132372 572803571 /nfs/dbraw/zinc/80/35/71/572803571.db2.gz BTDQQNPEBZLFNM-MRVPVSSYSA-N 1 1 184.239 0.782 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1 306865752 572804340 /nfs/dbraw/zinc/80/43/40/572804340.db2.gz MKUVBGODIMPQQD-DCAQKATOSA-N 1 1 179.263 0.712 10 30 ACEEMO CCN1CC[N@@H+](C[C@@H](C)C=O)[C@@H](C)C1 250262462 572805322 /nfs/dbraw/zinc/80/53/22/572805322.db2.gz JWUZUGPGMZPOFZ-MNOVXSKESA-N 1 1 198.310 0.847 10 30 ACEEMO CC[N@@H+]1CCN(C[C@@H](C)C=O)[C@@H](C)C1 250262462 572805337 /nfs/dbraw/zinc/80/53/37/572805337.db2.gz JWUZUGPGMZPOFZ-MNOVXSKESA-N 1 1 198.310 0.847 10 30 ACEEMO CC[N@H+]1CCN(C[C@@H](C)C=O)[C@@H](C)C1 250262462 572805341 /nfs/dbraw/zinc/80/53/41/572805341.db2.gz JWUZUGPGMZPOFZ-MNOVXSKESA-N 1 1 198.310 0.847 10 30 ACEEMO C=CCN1CC[N@@H+](C)C[C@@H]1CC#N 250423204 572805658 /nfs/dbraw/zinc/80/56/58/572805658.db2.gz ZSICRRQAAZEXQN-JTQLQIEISA-N 1 1 179.267 0.702 10 30 ACEEMO C=CCN1CC[N@H+](C)C[C@@H]1CC#N 250423204 572805662 /nfs/dbraw/zinc/80/56/62/572805662.db2.gz 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DICFRSOPDOOEBI-HRDYMLBCSA-N 1 1 168.240 0.601 10 30 ACEEMO C#CCC[NH2+][C@@H]1CC[C@@H](C)NC1 306869893 572809570 /nfs/dbraw/zinc/80/95/70/572809570.db2.gz UFXNWVFRQMSVHZ-NXEZZACHSA-N 1 1 166.268 0.740 10 30 ACEEMO C[NH+]1CCN(CC(C)(C)C#N)CC1 49805727 572810481 /nfs/dbraw/zinc/81/04/81/572810481.db2.gz BQWDGKBIAFTCPW-UHFFFAOYSA-N 1 1 181.283 0.784 10 30 ACEEMO C[C@H](CC#N)[N@H+](C)[C@@H]1C[C@@H]1CO 307942606 572810630 /nfs/dbraw/zinc/81/06/30/572810630.db2.gz DICFRSOPDOOEBI-IWSPIJDZSA-N 1 1 168.240 0.601 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)[C@@H]1C[C@@H]1CO 307942606 572810633 /nfs/dbraw/zinc/81/06/33/572810633.db2.gz DICFRSOPDOOEBI-IWSPIJDZSA-N 1 1 168.240 0.601 10 30 ACEEMO C[C@H](CC#N)[N@H+](C)[C@H]1C[C@H]1CO 307942608 572810841 /nfs/dbraw/zinc/81/08/41/572810841.db2.gz DICFRSOPDOOEBI-VGMNWLOBSA-N 1 1 168.240 0.601 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)[C@H]1C[C@H]1CO 307942608 572810844 /nfs/dbraw/zinc/81/08/44/572810844.db2.gz DICFRSOPDOOEBI-VGMNWLOBSA-N 1 1 168.240 0.601 10 30 ACEEMO C[C@H](C(N)=O)[N@H+](C)CCCC#N 307944998 572811621 /nfs/dbraw/zinc/81/16/21/572811621.db2.gz HSWSZPGMJSVCHH-SSDOTTSWSA-N 1 1 169.228 0.096 10 30 ACEEMO C[C@H](C(N)=O)[N@@H+](C)CCCC#N 307944998 572811625 /nfs/dbraw/zinc/81/16/25/572811625.db2.gz HSWSZPGMJSVCHH-SSDOTTSWSA-N 1 1 169.228 0.096 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+]2CCC[C@H]12 306825424 572811952 /nfs/dbraw/zinc/81/19/52/572811952.db2.gz XTUYCOGYRKZOBZ-NXEZZACHSA-N 1 1 180.251 0.378 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)CC1COC1 307943967 572812038 /nfs/dbraw/zinc/81/20/38/572812038.db2.gz GGJGTDBGBSRWGQ-MRVPVSSYSA-N 1 1 168.240 0.724 10 30 ACEEMO C=CCNC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 85790513 572812528 /nfs/dbraw/zinc/81/25/28/572812528.db2.gz SUAJVDDXFLTMLK-MNOVXSKESA-N 1 1 196.294 0.625 10 30 ACEEMO C=CCNC[C@H]1C[N@H+]2CCC[C@@H]2CO1 85790513 572812532 /nfs/dbraw/zinc/81/25/32/572812532.db2.gz SUAJVDDXFLTMLK-MNOVXSKESA-N 1 1 196.294 0.625 10 30 ACEEMO C[C@H](C#N)C[NH2+]C[C@H]1CN(C)CCO1 85790871 572812655 /nfs/dbraw/zinc/81/26/55/572812655.db2.gz OSAPFXLQHCHQHA-ZJUUUORDSA-N 1 1 197.282 0.066 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)CC1COC1 307943968 572812702 /nfs/dbraw/zinc/81/27/02/572812702.db2.gz GGJGTDBGBSRWGQ-QMMMGPOBSA-N 1 1 168.240 0.724 10 30 ACEEMO C=C[C@H]1CC[N@@H+](C)[C@@H]1C(=O)OC 306847395 572812745 /nfs/dbraw/zinc/81/27/45/572812745.db2.gz JSJNBUKYMLLOPF-YUMQZZPRSA-N 1 1 169.224 0.666 10 30 ACEEMO C#CC[N@H+](CCO)CC[C@H](C)F 307945432 572813000 /nfs/dbraw/zinc/81/30/00/572813000.db2.gz IIFNHZXAXGMLOC-VIFPVBQESA-N 1 1 173.231 0.662 10 30 ACEEMO C#CC[N@H+](CCO)CC[C@@H](C)F 307945431 572813704 /nfs/dbraw/zinc/81/37/04/572813704.db2.gz IIFNHZXAXGMLOC-SECBINFHSA-N 1 1 173.231 0.662 10 30 ACEEMO C[C@H](C#N)C[NH2+]C[C@@H]1CN(C)CCO1 85790867 572813824 /nfs/dbraw/zinc/81/38/24/572813824.db2.gz OSAPFXLQHCHQHA-NXEZZACHSA-N 1 1 197.282 0.066 10 30 ACEEMO C[C@@H](C(N)=O)[N@H+](C)CCCC#N 307944999 572813842 /nfs/dbraw/zinc/81/38/42/572813842.db2.gz HSWSZPGMJSVCHH-ZETCQYMHSA-N 1 1 169.228 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/nfs/dbraw/zinc/82/58/64/572825864.db2.gz DLWZPCRFDYCBMU-ZJUUUORDSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C1CN(C(C)=O)C[C@@H]2CCC[N@@H+]12 306910848 572825921 /nfs/dbraw/zinc/82/59/21/572825921.db2.gz JJVZOEJVNQLKPX-JTQLQIEISA-N 1 1 180.251 0.827 10 30 ACEEMO C#CC(=O)N(C)[C@H]1CC[N@H+](CC)C1 306972880 572827429 /nfs/dbraw/zinc/82/74/29/572827429.db2.gz WLWVQSUQAKAIKP-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C=C(C[NH2+]C)CN1CC[C@@H](COC)C1 231618582 572828240 /nfs/dbraw/zinc/82/82/40/572828240.db2.gz ZRDGGPSISCHXND-LLVKDONJSA-N 1 1 198.310 0.730 10 30 ACEEMO C#CC[N@@H+](CC)CCC1(O)CC1 307950964 572828425 /nfs/dbraw/zinc/82/84/25/572828425.db2.gz OAEPWEIRVZRJIO-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@H](NC(N)=O)C1 306929681 572828700 /nfs/dbraw/zinc/82/87/00/572828700.db2.gz AYGHXKXVWDPNJO-YUMQZZPRSA-N 1 1 183.255 0.304 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)CCn1cncn1 308141633 572828866 /nfs/dbraw/zinc/82/88/66/572828866.db2.gz IWRVNFWTLAWVMV-SECBINFHSA-N 1 1 180.255 0.784 10 30 ACEEMO C=C(C[NH2+]C)CN1CC[C@H](C)[C@@H]1CO 231623388 572829115 /nfs/dbraw/zinc/82/91/15/572829115.db2.gz DWGYGCHQOIPIMN-QWRGUYRKSA-N 1 1 198.310 0.465 10 30 ACEEMO C=C[C@H](C)[N@@H+](C)CCn1cncn1 308141635 572829512 /nfs/dbraw/zinc/82/95/12/572829512.db2.gz IWRVNFWTLAWVMV-VIFPVBQESA-N 1 1 180.255 0.784 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](O)C1(C)C 306940011 572829668 /nfs/dbraw/zinc/82/96/68/572829668.db2.gz BGGYEIRBNICBJI-MRVPVSSYSA-N 1 1 153.225 0.465 10 30 ACEEMO N#Cc1cc2c(cc1O)C(=O)C[C@H]2[NH3+] 713763094 572830545 /nfs/dbraw/zinc/83/05/45/572830545.db2.gz OMUBYYUXUDBTKS-MRVPVSSYSA-N 1 1 188.186 0.850 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](C2CC(C)C2)C1 306965895 572830824 /nfs/dbraw/zinc/83/08/24/572830824.db2.gz NZTXVHYPHGHZSK-VQXHTEKXSA-N 1 1 179.263 0.855 10 30 ACEEMO C#CC[N@H+]1CC[C@H](C)[C@H](OC)C1 299893296 572830844 /nfs/dbraw/zinc/83/08/44/572830844.db2.gz JVRAHRCWBWTNQG-VHSXEESVSA-N 1 1 167.252 0.976 10 30 ACEEMO C[C@H](C#N)C[N@H+](C)[C@H]1C[C@@H]1CO 307952622 572831352 /nfs/dbraw/zinc/83/13/52/572831352.db2.gz PDADOFFVMHJVRX-HLTSFMKQSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)[C@H]1C[C@@H]1CO 307952622 572831356 /nfs/dbraw/zinc/83/13/56/572831356.db2.gz PDADOFFVMHJVRX-HLTSFMKQSA-N 1 1 168.240 0.459 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](CC2(F)CC2)C1 306977762 572831439 /nfs/dbraw/zinc/83/14/39/572831439.db2.gz DWGVWNJAXYKXKD-JTQLQIEISA-N 1 1 183.226 0.559 10 30 ACEEMO C[C@@H]1C[N@@H+]([C@H](C)C(N)=O)CC/C1=N\O 299890514 572831486 /nfs/dbraw/zinc/83/14/86/572831486.db2.gz DOUGSNBXOGNHFF-CSNSAUQASA-N 1 1 199.254 0.032 10 30 ACEEMO N#Cc1cc2c(cc1O)C(=O)C[C@@H]2[NH3+] 713763097 572831931 /nfs/dbraw/zinc/83/19/31/572831931.db2.gz OMUBYYUXUDBTKS-QMMMGPOBSA-N 1 1 188.186 0.850 10 30 ACEEMO C[C@@H](C(N)=O)[N@H+]1CC/C(=N\O)[C@H](C)C1 299890515 572832101 /nfs/dbraw/zinc/83/21/01/572832101.db2.gz DOUGSNBXOGNHFF-YTDODQQISA-N 1 1 199.254 0.032 10 30 ACEEMO C[C@H](C#N)C[N@H+](C)[C@H]1C[C@H]1CO 307952626 572832144 /nfs/dbraw/zinc/83/21/44/572832144.db2.gz PDADOFFVMHJVRX-VGMNWLOBSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)[C@H]1C[C@H]1CO 307952626 572832148 /nfs/dbraw/zinc/83/21/48/572832148.db2.gz PDADOFFVMHJVRX-VGMNWLOBSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@H](C#N)C[N@H+](C)[C@@H]1C[C@H]1CO 307952623 572832309 /nfs/dbraw/zinc/83/23/09/572832309.db2.gz PDADOFFVMHJVRX-HRDYMLBCSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)[C@@H]1C[C@H]1CO 307952623 572832314 /nfs/dbraw/zinc/83/23/14/572832314.db2.gz PDADOFFVMHJVRX-HRDYMLBCSA-N 1 1 168.240 0.459 10 30 ACEEMO C#CC[N@H+]1CC[C@@H](C)[C@H](OC)C1 299893295 572832346 /nfs/dbraw/zinc/83/23/46/572832346.db2.gz JVRAHRCWBWTNQG-NXEZZACHSA-N 1 1 167.252 0.976 10 30 ACEEMO C=C1CN(CC[NH3+])[C@H]2CCC[N@H+]1C2 306908300 572832422 /nfs/dbraw/zinc/83/24/22/572832422.db2.gz FLVMTTAYIQAVKU-JTQLQIEISA-N 1 1 181.283 0.239 10 30 ACEEMO C[C@H](C#N)C[N@H+](C)[C@@H]1C[C@@H]1CO 307952625 572832692 /nfs/dbraw/zinc/83/26/92/572832692.db2.gz PDADOFFVMHJVRX-IWSPIJDZSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)[C@@H]1C[C@@H]1CO 307952625 572832695 /nfs/dbraw/zinc/83/26/95/572832695.db2.gz PDADOFFVMHJVRX-IWSPIJDZSA-N 1 1 168.240 0.459 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@@](O)(C[NH3+])C1 238582542 572833052 /nfs/dbraw/zinc/83/30/52/572833052.db2.gz PKQNUWQLWBBDHM-SNVBAGLBSA-N 1 1 184.283 0.348 10 30 ACEEMO C=CCC[N@H+]1CCC[C@@](O)(CN)C1 238582542 572833068 /nfs/dbraw/zinc/83/30/68/572833068.db2.gz PKQNUWQLWBBDHM-SNVBAGLBSA-N 1 1 184.283 0.348 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@@](O)(CN)C1 238582542 572833071 /nfs/dbraw/zinc/83/30/71/572833071.db2.gz PKQNUWQLWBBDHM-SNVBAGLBSA-N 1 1 184.283 0.348 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nnc(CCS)o1 238583919 572834963 /nfs/dbraw/zinc/83/49/63/572834963.db2.gz JWAFUNFSTRTDGL-ZCFIWIBFSA-N 1 1 197.263 0.565 10 30 ACEEMO [NH3+][C@H](CS)c1nnc(CC2CC2)o1 238583004 572833677 /nfs/dbraw/zinc/83/36/77/572833677.db2.gz GKRNWNKBAFNPNL-ZCFIWIBFSA-N 1 1 199.279 0.952 10 30 ACEEMO C=CCCC[N@@H+]1CCC[C@@](O)(C[NH3+])C1 238582592 572834566 /nfs/dbraw/zinc/83/45/66/572834566.db2.gz MBLNGUVMXRGQMZ-LLVKDONJSA-N 1 1 198.310 0.738 10 30 ACEEMO C=CCCC[N@H+]1CCC[C@@](O)(CN)C1 238582592 572834570 /nfs/dbraw/zinc/83/45/70/572834570.db2.gz MBLNGUVMXRGQMZ-LLVKDONJSA-N 1 1 198.310 0.738 10 30 ACEEMO C=CCCC[N@@H+]1CCC[C@@](O)(CN)C1 238582592 572834575 /nfs/dbraw/zinc/83/45/75/572834575.db2.gz MBLNGUVMXRGQMZ-LLVKDONJSA-N 1 1 198.310 0.738 10 30 ACEEMO N#CC[C@H]([NH3+])COc1ccccn1 238582170 572835012 /nfs/dbraw/zinc/83/50/12/572835012.db2.gz WGDYAIUKYQZANM-QMMMGPOBSA-N 1 1 177.207 0.701 10 30 ACEEMO C#C[C@]1(O)CC[N@H+](C2CC(C)C2)C1 306965894 572835052 /nfs/dbraw/zinc/83/50/52/572835052.db2.gz NZTXVHYPHGHZSK-ILDUYXDCSA-N 1 1 179.263 0.855 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@@H](NC(N)=O)C1 306929678 572835288 /nfs/dbraw/zinc/83/52/88/572835288.db2.gz AYGHXKXVWDPNJO-JGVFFNPUSA-N 1 1 183.255 0.304 10 30 ACEEMO C=C1C[N@@H+]2CCCC[C@@H]2CN1CC[NH3+] 306913137 572835461 /nfs/dbraw/zinc/83/54/61/572835461.db2.gz ONYXZDNDTVRYDL-LLVKDONJSA-N 1 1 195.310 0.629 10 30 ACEEMO C=C1CN2CCCC[C@@H]2CN1CC[NH3+] 306913137 572835464 /nfs/dbraw/zinc/83/54/64/572835464.db2.gz ONYXZDNDTVRYDL-LLVKDONJSA-N 1 1 195.310 0.629 10 30 ACEEMO C=CCNC(=O)N[C@@H]1CC[N@H+](C)C1 306983412 572835609 /nfs/dbraw/zinc/83/56/09/572835609.db2.gz KNGVUUDZKVMTFG-MRVPVSSYSA-N 1 1 183.255 0.176 10 30 ACEEMO C[C@@H](CC#N)[N@@H+]1CC[C@@H](C)[C@H](O)C1 299891170 572835997 /nfs/dbraw/zinc/83/59/97/572835997.db2.gz IVTKILKGEFOUAL-KXUCPTDWSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CC[C@@H](C)[C@H](O)C1 299891170 572835998 /nfs/dbraw/zinc/83/59/98/572835998.db2.gz IVTKILKGEFOUAL-KXUCPTDWSA-N 1 1 182.267 0.991 10 30 ACEEMO CC[N@@H+](C[C@H](C)O)CC(C)(C)C=O 118420139 572836155 /nfs/dbraw/zinc/83/61/55/572836155.db2.gz CXTPKWVCHNWOAM-VIFPVBQESA-N 1 1 187.283 0.914 10 30 ACEEMO CC(C)OCC[N@@H+](C)CC=O 87978589 572837492 /nfs/dbraw/zinc/83/74/92/572837492.db2.gz KZJOLTNMCQAWSC-UHFFFAOYSA-N 1 1 159.229 0.542 10 30 ACEEMO C[C@@H]1CC[N@@H+]([C@H](C)CC#N)C[C@H]1O 299891171 572836340 /nfs/dbraw/zinc/83/63/40/572836340.db2.gz IVTKILKGEFOUAL-OPRDCNLKSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H]1CC[N@H+]([C@H](C)CC#N)C[C@H]1O 299891171 572836344 /nfs/dbraw/zinc/83/63/44/572836344.db2.gz IVTKILKGEFOUAL-OPRDCNLKSA-N 1 1 182.267 0.991 10 30 ACEEMO C#CCCCC[NH2+][C@@H](C)C(=O)OC 118340608 572836366 /nfs/dbraw/zinc/83/63/66/572836366.db2.gz SNFARKSGEVFOOL-VIFPVBQESA-N 1 1 183.251 0.941 10 30 ACEEMO C=CCO[C@H](C)C[NH2+][C@H](C)[C@H](C)N 308143108 572836410 /nfs/dbraw/zinc/83/64/10/572836410.db2.gz VSQMXUKQNQCWSE-KXUCPTDWSA-N 1 1 186.299 0.903 10 30 ACEEMO C=CCO[C@H](C)CN[C@H](C)[C@H](C)[NH3+] 308143108 572836411 /nfs/dbraw/zinc/83/64/11/572836411.db2.gz VSQMXUKQNQCWSE-KXUCPTDWSA-N 1 1 186.299 0.903 10 30 ACEEMO CC(C)[C@@H](C#N)N1CC[NH+](C)CC1 71498917 572836448 /nfs/dbraw/zinc/83/64/48/572836448.db2.gz QYBGUMUGOXEAFJ-SNVBAGLBSA-N 1 1 181.283 0.782 10 30 ACEEMO C#CCn1c[nH+]c([C@@H](C)OC)c1N 306907827 572836553 /nfs/dbraw/zinc/83/65/53/572836553.db2.gz DKACOGRNDKBJJC-SSDOTTSWSA-N 1 1 179.223 0.806 10 30 ACEEMO C=CCO[C@H](C)C[NH2+][C@H](C)[C@@H](C)N 308143109 572836598 /nfs/dbraw/zinc/83/65/98/572836598.db2.gz VSQMXUKQNQCWSE-OPRDCNLKSA-N 1 1 186.299 0.903 10 30 ACEEMO C=CCO[C@H](C)CN[C@H](C)[C@@H](C)[NH3+] 308143109 572836600 /nfs/dbraw/zinc/83/66/00/572836600.db2.gz VSQMXUKQNQCWSE-OPRDCNLKSA-N 1 1 186.299 0.903 10 30 ACEEMO C#CC[N@@H+](C1CC1)C(C)(C)CO 307955735 572836977 /nfs/dbraw/zinc/83/69/77/572836977.db2.gz FNCCKQBBWKKQIH-UHFFFAOYSA-N 1 1 167.252 0.855 10 30 ACEEMO CC(C)[C@H](C#N)N1CC[NH+](C)CC1 71498920 572837068 /nfs/dbraw/zinc/83/70/68/572837068.db2.gz QYBGUMUGOXEAFJ-JTQLQIEISA-N 1 1 181.283 0.782 10 30 ACEEMO CC(C)OCC[N@H+](C)CC=O 87978589 572837488 /nfs/dbraw/zinc/83/74/88/572837488.db2.gz KZJOLTNMCQAWSC-UHFFFAOYSA-N 1 1 159.229 0.542 10 30 ACEEMO C=CC[NH+]1CC(OC)C1 306993927 572837767 /nfs/dbraw/zinc/83/77/67/572837767.db2.gz MBUQTUAQYYQNSY-UHFFFAOYSA-N 1 1 127.187 0.503 10 30 ACEEMO C=CCO[C@H](C)C[NH2+][C@@H](C)[C@@H](C)N 308143106 572837928 /nfs/dbraw/zinc/83/79/28/572837928.db2.gz VSQMXUKQNQCWSE-BBBLOLIVSA-N 1 1 186.299 0.903 10 30 ACEEMO C=CCO[C@H](C)CN[C@@H](C)[C@@H](C)[NH3+] 308143106 572837931 /nfs/dbraw/zinc/83/79/31/572837931.db2.gz VSQMXUKQNQCWSE-BBBLOLIVSA-N 1 1 186.299 0.903 10 30 ACEEMO C=C(C)CNC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 306998282 572838052 /nfs/dbraw/zinc/83/80/52/572838052.db2.gz BLXGUAZAPKSTDR-RKDXNWHRSA-N 1 1 198.266 0.056 10 30 ACEEMO C=C(C)C[NH2+]Cc1cnn(C)n1 307956344 572838163 /nfs/dbraw/zinc/83/81/63/572838163.db2.gz FVGNYPQBSHDEJG-UHFFFAOYSA-N 1 1 166.228 0.481 10 30 ACEEMO C#C[C@H](COC)[NH2+]CC1(F)CC1 308143575 572838424 /nfs/dbraw/zinc/83/84/24/572838424.db2.gz IUSSFVQIXXGEAQ-MRVPVSSYSA-N 1 1 171.215 0.726 10 30 ACEEMO C=CCO[C@H](C)C[NH2+][C@@H](C)[C@H](C)N 308143110 572838457 /nfs/dbraw/zinc/83/84/57/572838457.db2.gz VSQMXUKQNQCWSE-UTLUCORTSA-N 1 1 186.299 0.903 10 30 ACEEMO C=CCO[C@H](C)CN[C@@H](C)[C@H](C)[NH3+] 308143110 572838462 /nfs/dbraw/zinc/83/84/62/572838462.db2.gz VSQMXUKQNQCWSE-UTLUCORTSA-N 1 1 186.299 0.903 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CC[C@H](NC(N)=O)C1 306929679 572838726 /nfs/dbraw/zinc/83/87/26/572838726.db2.gz AYGHXKXVWDPNJO-SFYZADRCSA-N 1 1 183.255 0.304 10 30 ACEEMO CC(C)OCC[N@@H+](C)CCC=O 87978567 572838729 /nfs/dbraw/zinc/83/87/29/572838729.db2.gz OCZGZGSURDXQGI-UHFFFAOYSA-N 1 1 173.256 0.932 10 30 ACEEMO C#CCC[NH2+][C@@H]1CCCN[C@H]1C 306906140 572839272 /nfs/dbraw/zinc/83/92/72/572839272.db2.gz MBJQNGNTVWUXJF-VHSXEESVSA-N 1 1 166.268 0.740 10 30 ACEEMO C=C(C[N@@H+](C)CC[C@H](C)O)OC 308148600 572839894 /nfs/dbraw/zinc/83/98/94/572839894.db2.gz LMNPCHHMFDNAKJ-QMMMGPOBSA-N 1 1 173.256 0.849 10 30 ACEEMO CCC[N@H+](CC=O)[C@@H]1CCOC1 307958105 572841097 /nfs/dbraw/zinc/84/10/97/572841097.db2.gz HXZUEYBHMJTRKS-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO CCC[N@@H+](CC=O)[C@@H]1CCOC1 307958105 572841100 /nfs/dbraw/zinc/84/11/00/572841100.db2.gz HXZUEYBHMJTRKS-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=CCOC(=O)[C@H]1CCC[N@H+]1C 308148661 572841733 /nfs/dbraw/zinc/84/17/33/572841733.db2.gz LSQPGHDSOSCSTD-MRVPVSSYSA-N 1 1 169.224 0.810 10 30 ACEEMO C=CCOC(=O)[C@H]1CCC[N@@H+]1C 308148661 572841735 /nfs/dbraw/zinc/84/17/35/572841735.db2.gz LSQPGHDSOSCSTD-MRVPVSSYSA-N 1 1 169.224 0.810 10 30 ACEEMO CCC[N@H+](CC=O)[C@H]1CCOC1 307958106 572841968 /nfs/dbraw/zinc/84/19/68/572841968.db2.gz HXZUEYBHMJTRKS-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO CCC[N@@H+](CC=O)[C@H]1CCOC1 307958106 572841972 /nfs/dbraw/zinc/84/19/72/572841972.db2.gz HXZUEYBHMJTRKS-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C#CC[NH2+][C@H](C)c1ccncn1 306961071 572842285 /nfs/dbraw/zinc/84/22/85/572842285.db2.gz AJNDNJQJCYUUSU-MRVPVSSYSA-N 1 1 161.208 0.760 10 30 ACEEMO C#CCN(CC)[C@@H]1C[N@@H+](C)C[C@@H]1C 306952562 572842582 /nfs/dbraw/zinc/84/25/82/572842582.db2.gz HEIDGEDFMOLVRV-WDEREUQCSA-N 1 1 180.295 0.892 10 30 ACEEMO C#CC[N@@H+](CC)[C@@H]1CN(C)C[C@@H]1C 306952562 572842587 /nfs/dbraw/zinc/84/25/87/572842587.db2.gz HEIDGEDFMOLVRV-WDEREUQCSA-N 1 1 180.295 0.892 10 30 ACEEMO C#CC[N@H+](CC)[C@@H]1CN(C)C[C@@H]1C 306952562 572842594 /nfs/dbraw/zinc/84/25/94/572842594.db2.gz HEIDGEDFMOLVRV-WDEREUQCSA-N 1 1 180.295 0.892 10 30 ACEEMO C#CCCC[N@@H+]1C[C@H](C)[C@@H](O)C1 306976764 572842732 /nfs/dbraw/zinc/84/27/32/572842732.db2.gz DLWZPCRFDYCBMU-UWVGGRQHSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1CCC(=O)N1 308150402 572843193 /nfs/dbraw/zinc/84/31/93/572843193.db2.gz MNBVOMLHZIPVJX-MRVPVSSYSA-N 1 1 168.240 0.383 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](O)CC[C@@H]1C 306990360 572843525 /nfs/dbraw/zinc/84/35/25/572843525.db2.gz TWTKXWXGRFILII-UWVGGRQHSA-N 1 1 167.252 0.855 10 30 ACEEMO C=C1C[N@H+]2CCC[C@@H](C2)N1CC[NH3+] 306930180 572843592 /nfs/dbraw/zinc/84/35/92/572843592.db2.gz BSJYKXDQSGACFI-JTQLQIEISA-N 1 1 181.283 0.239 10 30 ACEEMO C#CC[NH+](CC#C)[C@@H]1CCCOC1 306929745 572843929 /nfs/dbraw/zinc/84/39/29/572843929.db2.gz AZLJDTGSNKOBBP-LLVKDONJSA-N 1 1 177.247 0.734 10 30 ACEEMO C#CCn1c[nH+]c([C@H](C)OC)c1N 306907828 572844326 /nfs/dbraw/zinc/84/43/26/572844326.db2.gz DKACOGRNDKBJJC-ZETCQYMHSA-N 1 1 179.223 0.806 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@H]1COC(C)=O 308152254 572846063 /nfs/dbraw/zinc/84/60/63/572846063.db2.gz PAWKSBULNZRWCF-SNVBAGLBSA-N 1 1 181.235 0.647 10 30 ACEEMO C=C[C@H](C)[N@H+](CC(N)=O)C(C)C 307958943 572846221 /nfs/dbraw/zinc/84/62/21/572846221.db2.gz IOLGOARYLGDHRY-QMMMGPOBSA-N 1 1 170.256 0.757 10 30 ACEEMO C#CC[N@H+]1C[C@@H](C)C[C@@H](O)C1 306990789 572846296 /nfs/dbraw/zinc/84/62/96/572846296.db2.gz UHKZZIMHPKGXIF-DTWKUNHWSA-N 1 1 153.225 0.322 10 30 ACEEMO C=C(C[N@H+]1CC[C@H](CO)C1)OC 308153072 572846485 /nfs/dbraw/zinc/84/64/85/572846485.db2.gz NPMATMNNSCAMKN-VIFPVBQESA-N 1 1 171.240 0.461 10 30 ACEEMO CC[N@@H+](CCCC#N)C[C@@H](C)O 307963582 572847150 /nfs/dbraw/zinc/84/71/50/572847150.db2.gz ZIDMDZHSZFZDEP-SECBINFHSA-N 1 1 170.256 0.993 10 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UIRHNOYGYKIAEC-VIFPVBQESA-N 1 1 185.271 0.196 10 30 ACEEMO NCC[NH2+]CC/N=C/c1ccco1 238587749 572848719 /nfs/dbraw/zinc/84/87/19/572848719.db2.gz VAUMXEMRYFQDDZ-XYOKQWHBSA-N 1 1 181.239 0.247 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@H](C#N)NC 87979045 572848834 /nfs/dbraw/zinc/84/88/34/572848834.db2.gz MIRHVUJEPUUOEK-SNVBAGLBSA-N 1 1 199.298 0.456 10 30 ACEEMO C[C@H](CC#N)[N@H+](C)C[C@H](O)C1CC1 308153675 572848846 /nfs/dbraw/zinc/84/88/46/572848846.db2.gz PWFAKBSAKUYWRC-SCZZXKLOSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)C[C@H](O)C1CC1 308153675 572848849 /nfs/dbraw/zinc/84/88/49/572848849.db2.gz PWFAKBSAKUYWRC-SCZZXKLOSA-N 1 1 182.267 0.991 10 30 ACEEMO CC(C)OCC[N@@H+](C)C[C@H]1CO1 87977617 572848919 /nfs/dbraw/zinc/84/89/19/572848919.db2.gz YMFNIABUFYHNIC-VIFPVBQESA-N 1 1 173.256 0.742 10 30 ACEEMO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)C1CC1 308153676 572848942 /nfs/dbraw/zinc/84/89/42/572848942.db2.gz PWFAKBSAKUYWRC-WCBMZHEXSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)C1CC1 308153676 572848946 /nfs/dbraw/zinc/84/89/46/572848946.db2.gz PWFAKBSAKUYWRC-WCBMZHEXSA-N 1 1 182.267 0.991 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@@H](N)C#N 87979015 572849545 /nfs/dbraw/zinc/84/95/45/572849545.db2.gz UIRHNOYGYKIAEC-SECBINFHSA-N 1 1 185.271 0.196 10 30 ACEEMO CC(C)OCC[N@@H+](C)C[C@@H]1CO1 87977616 572849977 /nfs/dbraw/zinc/84/99/77/572849977.db2.gz YMFNIABUFYHNIC-SECBINFHSA-N 1 1 173.256 0.742 10 30 ACEEMO CCOCC[N@@H+](C)C[C@@H]1CO1 87977614 572850235 /nfs/dbraw/zinc/85/02/35/572850235.db2.gz FMCRTPGJRXIKQI-MRVPVSSYSA-N 1 1 159.229 0.354 10 30 ACEEMO CC(C)OCC[N@@H+](C)CC[C@H](N)C#N 87979064 572850302 /nfs/dbraw/zinc/85/03/02/572850302.db2.gz HENUMFFYLKJZQS-JTQLQIEISA-N 1 1 199.298 0.584 10 30 ACEEMO C=C(C)CNC(=O)[C@H]1[NH2+]CCO[C@H]1C 306998281 572850381 /nfs/dbraw/zinc/85/03/81/572850381.db2.gz BLXGUAZAPKSTDR-IUCAKERBSA-N 1 1 198.266 0.056 10 30 ACEEMO C#CC(=O)N(C)[C@@H]1CC[N@H+](CC)C1 306972878 572850638 /nfs/dbraw/zinc/85/06/38/572850638.db2.gz WLWVQSUQAKAIKP-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C=CC[N@@H+](CC)[C@@H]1CCOC1=O 307960944 572851776 /nfs/dbraw/zinc/85/17/76/572851776.db2.gz WVDZVLGLVZLNJU-MRVPVSSYSA-N 1 1 169.224 0.810 10 30 ACEEMO C=CC[N@H+](CC)[C@@H]1CCOC1=O 307960944 572851779 /nfs/dbraw/zinc/85/17/79/572851779.db2.gz WVDZVLGLVZLNJU-MRVPVSSYSA-N 1 1 169.224 0.810 10 30 ACEEMO C#CCN(CC)C(=O)C[NH+]1CCC1 308145857 572853143 /nfs/dbraw/zinc/85/31/43/572853143.db2.gz AEFAOSNPAHYMFK-UHFFFAOYSA-N 1 1 180.251 0.174 10 30 ACEEMO C=CC[N@@H+](CC)[C@H]1CCOC1=O 307960945 572853391 /nfs/dbraw/zinc/85/33/91/572853391.db2.gz WVDZVLGLVZLNJU-QMMMGPOBSA-N 1 1 169.224 0.810 10 30 ACEEMO C=CC[N@H+](CC)[C@H]1CCOC1=O 307960945 572853398 /nfs/dbraw/zinc/85/33/98/572853398.db2.gz WVDZVLGLVZLNJU-QMMMGPOBSA-N 1 1 169.224 0.810 10 30 ACEEMO C#CC[C@@H](O)Cn1cc[nH+]c1C 306914309 572853426 /nfs/dbraw/zinc/85/34/26/572853426.db2.gz REQCNYDALITOHJ-SECBINFHSA-N 1 1 164.208 0.576 10 30 ACEEMO CC#CC[N@H+]1C[C@@H]2[C@@H](COC)[C@@H]2C1 306926738 572854041 /nfs/dbraw/zinc/85/40/41/572854041.db2.gz QWMGAWCOGUBDLF-URLYPYJESA-N 1 1 179.263 0.834 10 30 ACEEMO O=CC[N@@H+]1CCCC[C@H]1CCO 50132940 572854702 /nfs/dbraw/zinc/85/47/02/572854702.db2.gz BZYJMCNTGYRZKA-VIFPVBQESA-N 1 1 171.240 0.422 10 30 ACEEMO C#CCNCC[N@H+]1C[C@@H](C)[C@@H](C)C1 86012904 572854861 /nfs/dbraw/zinc/85/48/61/572854861.db2.gz BOORCRPBPPGKHE-PHIMTYICSA-N 1 1 180.295 0.797 10 30 ACEEMO C#CC[NH2+]CCN1C[C@@H](C)[C@@H](C)C1 86012904 572854867 /nfs/dbraw/zinc/85/48/67/572854867.db2.gz BOORCRPBPPGKHE-PHIMTYICSA-N 1 1 180.295 0.797 10 30 ACEEMO C#CC[NH2+]CCN1C[C@H](C)[C@@H](C)C1 86012907 572855177 /nfs/dbraw/zinc/85/51/77/572855177.db2.gz BOORCRPBPPGKHE-QWRGUYRKSA-N 1 1 180.295 0.797 10 30 ACEEMO COCCOCC[N@@H+](C)CCC=O 308146927 572855645 /nfs/dbraw/zinc/85/56/45/572855645.db2.gz ONUYVBIILJMVNZ-UHFFFAOYSA-N 1 1 189.255 0.170 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@](C)(N)C#N 87978994 572857344 /nfs/dbraw/zinc/85/73/44/572857344.db2.gz PIIVMPOIKDYSRH-JTQLQIEISA-N 1 1 199.298 0.586 10 30 ACEEMO C=CCC[N@@H+](C)[C@H](CN)COC 307962720 572857950 /nfs/dbraw/zinc/85/79/50/572857950.db2.gz NLHZZNRTFVFVHS-SECBINFHSA-N 1 1 172.272 0.468 10 30 ACEEMO C=CCC[N@H+](C)[C@H](CN)COC 307962720 572857952 /nfs/dbraw/zinc/85/79/52/572857952.db2.gz NLHZZNRTFVFVHS-SECBINFHSA-N 1 1 172.272 0.468 10 30 ACEEMO C=CCC[N@@H+](C)[C@@H](CN)COC 307962721 572858254 /nfs/dbraw/zinc/85/82/54/572858254.db2.gz NLHZZNRTFVFVHS-VIFPVBQESA-N 1 1 172.272 0.468 10 30 ACEEMO C=CCC[N@H+](C)[C@@H](CN)COC 307962721 572858256 /nfs/dbraw/zinc/85/82/56/572858256.db2.gz NLHZZNRTFVFVHS-VIFPVBQESA-N 1 1 172.272 0.468 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](OCC=C)C1 307962667 572859044 /nfs/dbraw/zinc/85/90/44/572859044.db2.gz NFOBNRQEHZLGLT-SNVBAGLBSA-N 1 1 165.236 0.897 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](OCC=C)C1 307962666 572859167 /nfs/dbraw/zinc/85/91/67/572859167.db2.gz NFOBNRQEHZLGLT-JTQLQIEISA-N 1 1 165.236 0.897 10 30 ACEEMO CCOCC[N@@H+](C)CC[C@@](C)(N)C#N 87978995 572859703 /nfs/dbraw/zinc/85/97/03/572859703.db2.gz PIIVMPOIKDYSRH-SNVBAGLBSA-N 1 1 199.298 0.586 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1cc[nH]n1 394258351 572859923 /nfs/dbraw/zinc/85/99/23/572859923.db2.gz JECFAHCVIVJRPT-ZETCQYMHSA-N 1 1 167.212 0.046 10 30 ACEEMO CCCC[N@H+](CC=O)CCO 50145077 572859938 /nfs/dbraw/zinc/85/99/38/572859938.db2.gz ZSCZXQPFFLSTFE-UHFFFAOYSA-N 1 1 159.229 0.280 10 30 ACEEMO C#CCC[NH2+][C@H]1CCCN[C@@H]1C 306906141 572860152 /nfs/dbraw/zinc/86/01/52/572860152.db2.gz MBJQNGNTVWUXJF-ZJUUUORDSA-N 1 1 166.268 0.740 10 30 ACEEMO C=C[C@H](C)[N@H+]1CC[C@H](C(N)=O)C1 307080187 572861050 /nfs/dbraw/zinc/86/10/50/572861050.db2.gz IHAJGTJPUSBVIS-YUMQZZPRSA-N 1 1 168.240 0.368 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CC(=C)Cl)C1 307060585 572861598 /nfs/dbraw/zinc/86/15/98/572861598.db2.gz JUPJFPWYKPIVAH-SECBINFHSA-N 1 1 185.654 0.809 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](CC(=C)Cl)C1 307060585 572861602 /nfs/dbraw/zinc/86/16/02/572861602.db2.gz JUPJFPWYKPIVAH-SECBINFHSA-N 1 1 185.654 0.809 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](O)CC[C@H]1C 306990362 572861748 /nfs/dbraw/zinc/86/17/48/572861748.db2.gz TWTKXWXGRFILII-ZJUUUORDSA-N 1 1 167.252 0.855 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)CCN(C)C(C)=O 308154224 572862247 /nfs/dbraw/zinc/86/22/47/572862247.db2.gz QIACNXCGCOPWSY-SECBINFHSA-N 1 1 184.283 0.971 10 30 ACEEMO CN1CC[N@@H+](C)C[C@@H]1CS 263590041 572862489 /nfs/dbraw/zinc/86/24/89/572862489.db2.gz WGSBDLDTLHHVCY-SSDOTTSWSA-N 1 1 160.286 0.162 10 30 ACEEMO CN1CC[N@H+](C)[C@@H](CS)C1 263590041 572862491 /nfs/dbraw/zinc/86/24/91/572862491.db2.gz WGSBDLDTLHHVCY-SSDOTTSWSA-N 1 1 160.286 0.162 10 30 ACEEMO CN1CC[N@@H+](C)[C@@H](CS)C1 263590041 572862495 /nfs/dbraw/zinc/86/24/95/572862495.db2.gz WGSBDLDTLHHVCY-SSDOTTSWSA-N 1 1 160.286 0.162 10 30 ACEEMO CN1CC[N@H+]2CC[C@@H](S)[C@@H]2C1 257589719 572862656 /nfs/dbraw/zinc/86/26/56/572862656.db2.gz QEOLVTLVVPCEGZ-JGVFFNPUSA-N 1 1 172.297 0.305 10 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/nfs/dbraw/zinc/86/32/71/572863271.db2.gz QEOLVTLVVPCEGZ-SFYZADRCSA-N 1 1 172.297 0.305 10 30 ACEEMO C[N@H+]1CCN2CC[C@H](S)[C@H]2C1 257589720 572863274 /nfs/dbraw/zinc/86/32/74/572863274.db2.gz QEOLVTLVVPCEGZ-SFYZADRCSA-N 1 1 172.297 0.305 10 30 ACEEMO C=C(C[NH3+])CN1C[C@H](O)CC[C@@H]1C 307076935 572863500 /nfs/dbraw/zinc/86/35/00/572863500.db2.gz DAXNAKXOBDDNEQ-VHSXEESVSA-N 1 1 184.283 0.347 10 30 ACEEMO CN1CC[N@H+]2CC[C@@H](S)[C@H]2C1 257589718 572863754 /nfs/dbraw/zinc/86/37/54/572863754.db2.gz QEOLVTLVVPCEGZ-HTQZYQBOSA-N 1 1 172.297 0.305 10 30 ACEEMO C[N@@H+]1CCN2CC[C@@H](S)[C@H]2C1 257589718 572863757 /nfs/dbraw/zinc/86/37/57/572863757.db2.gz QEOLVTLVVPCEGZ-HTQZYQBOSA-N 1 1 172.297 0.305 10 30 ACEEMO C[N@H+]1CCN2CC[C@@H](S)[C@H]2C1 257589718 572863758 /nfs/dbraw/zinc/86/37/58/572863758.db2.gz QEOLVTLVVPCEGZ-HTQZYQBOSA-N 1 1 172.297 0.305 10 30 ACEEMO C#CC[NH+](CC#C)[C@H]1CCCOC1 306929746 572863772 /nfs/dbraw/zinc/86/37/72/572863772.db2.gz AZLJDTGSNKOBBP-NSHDSACASA-N 1 1 177.247 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/nfs/dbraw/zinc/86/86/22/572868622.db2.gz CPGWBZGCWBHVJD-MRVPVSSYSA-N 1 1 170.256 0.629 10 30 ACEEMO C#CC[N@@H+](CC)[C@@H](C)C(=O)NC 307966424 572868696 /nfs/dbraw/zinc/86/86/96/572868696.db2.gz CGIDZLGTLJOOPF-QMMMGPOBSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC[N@H+](CC)[C@@H](C)C(=O)NC 307966424 572868700 /nfs/dbraw/zinc/86/87/00/572868700.db2.gz CGIDZLGTLJOOPF-QMMMGPOBSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)C(OC)OC 714577462 572868813 /nfs/dbraw/zinc/86/88/13/572868813.db2.gz WLQFVTDSGYZGLM-QMMMGPOBSA-N 1 1 171.240 0.559 10 30 ACEEMO C#CCC[N@@H+](C)[C@@H](C)CN 307037389 572869013 /nfs/dbraw/zinc/86/90/13/572869013.db2.gz GEOHJJPEPXPCHE-QMMMGPOBSA-N 1 1 140.230 0.289 10 30 ACEEMO C#CCC[N@H+](C)[C@@H](C)CN 307037389 572869016 /nfs/dbraw/zinc/86/90/16/572869016.db2.gz GEOHJJPEPXPCHE-QMMMGPOBSA-N 1 1 140.230 0.289 10 30 ACEEMO C#CC[N@@H+](CC)[C@H](C)C(=O)NC 307966423 572869101 /nfs/dbraw/zinc/86/91/01/572869101.db2.gz CGIDZLGTLJOOPF-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC[N@H+](CC)[C@H](C)C(=O)NC 307966423 572869104 /nfs/dbraw/zinc/86/91/04/572869104.db2.gz CGIDZLGTLJOOPF-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO C[C@@H](CC(N)=O)[N@H+](C)CCC#N 307966584 572869596 /nfs/dbraw/zinc/86/95/96/572869596.db2.gz RMVLKNSBEFUSSO-ZETCQYMHSA-N 1 1 169.228 0.096 10 30 ACEEMO C[C@@H](CC(N)=O)[N@@H+](C)CCC#N 307966584 572869600 /nfs/dbraw/zinc/86/96/00/572869600.db2.gz RMVLKNSBEFUSSO-ZETCQYMHSA-N 1 1 169.228 0.096 10 30 ACEEMO C#CCCC(=O)N[C@@H]1CC[N@H+](C)C1 307062482 572869709 /nfs/dbraw/zinc/86/97/09/572869709.db2.gz PCJRAHRRNNTZJV-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C#CC[N@H+](C)[C@@H](CO)C(C)(C)C 307966657 572869772 /nfs/dbraw/zinc/86/97/72/572869772.db2.gz CHSIFVBDMZAWHF-VIFPVBQESA-N 1 1 169.268 0.958 10 30 ACEEMO C[C@H](CC(N)=O)[N@H+](C)CCC#N 307966583 572870080 /nfs/dbraw/zinc/87/00/80/572870080.db2.gz RMVLKNSBEFUSSO-SSDOTTSWSA-N 1 1 169.228 0.096 10 30 ACEEMO C[C@H](CC(N)=O)[N@@H+](C)CCC#N 307966583 572870083 /nfs/dbraw/zinc/87/00/83/572870083.db2.gz RMVLKNSBEFUSSO-SSDOTTSWSA-N 1 1 169.228 0.096 10 30 ACEEMO C#CC[N@H+](C)[C@H](CO)C(C)(C)C 307966656 572870220 /nfs/dbraw/zinc/87/02/20/572870220.db2.gz CHSIFVBDMZAWHF-SECBINFHSA-N 1 1 169.268 0.958 10 30 ACEEMO COCCC(N)=[NH+]OCCCF 307966371 572870425 /nfs/dbraw/zinc/87/04/25/572870425.db2.gz CEPURTQTEOJEML-UHFFFAOYSA-N 1 1 178.207 0.671 10 30 ACEEMO CC(=O)OC[C@H]1C[N@@H+](C)C[C@@H]1C#N 75575985 572870720 /nfs/dbraw/zinc/87/07/20/572870720.db2.gz QMBSGDQVUCYSRD-DTWKUNHWSA-N 1 1 182.223 0.251 10 30 ACEEMO CC(=O)OC[C@H]1C[N@H+](C)C[C@@H]1C#N 75575985 572870723 /nfs/dbraw/zinc/87/07/23/572870723.db2.gz QMBSGDQVUCYSRD-DTWKUNHWSA-N 1 1 182.223 0.251 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1CCOCO1 308156485 572871034 /nfs/dbraw/zinc/87/10/34/572871034.db2.gz PCDNXVBSEISRKM-SECBINFHSA-N 1 1 171.240 0.867 10 30 ACEEMO CC1=NN(CCC#N)C(=O)[C@H]1CC[NH3+] 86109041 572871106 /nfs/dbraw/zinc/87/11/06/572871106.db2.gz VHGDHRWPMDCOLR-QMMMGPOBSA-N 1 1 194.238 0.083 10 30 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HJYLCCLVRUJIAA-BDAKNGLRSA-N 1 1 154.257 0.760 10 30 ACEEMO C=CC[NH2+]CCNC[C@H]1CCCO1 86139994 572875185 /nfs/dbraw/zinc/87/51/85/572875185.db2.gz GFPIBADVURIHQO-SNVBAGLBSA-N 1 1 184.283 0.531 10 30 ACEEMO C=CC[NH2+]CCNC[C@@H]1CCCCO1 86140009 572875228 /nfs/dbraw/zinc/87/52/28/572875228.db2.gz OTYXFTSLFVOAQV-NSHDSACASA-N 1 1 198.310 0.921 10 30 ACEEMO C#CCON1C[C@H]2CCC[N@@H+]2C[C@@H]1C 307092377 572875348 /nfs/dbraw/zinc/87/53/48/572875348.db2.gz AYOBICXEFFTKAR-WDEREUQCSA-N 1 1 194.278 0.720 10 30 ACEEMO C[C@@H]1C[N@@H+](C)[C@H](C)C/C1=N/CCO 308157389 572876826 /nfs/dbraw/zinc/87/68/26/572876826.db2.gz SBHHKYOKMOFMBG-YLARODJSSA-N 1 1 184.283 0.780 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1CN(C)CC=O 86189264 572877358 /nfs/dbraw/zinc/87/73/58/572877358.db2.gz UPKJJHHOQOUDGG-SNVBAGLBSA-N 1 1 184.283 0.601 10 30 ACEEMO C#CCON1C[C@@H]2CCC[N@@H+]2C[C@H]1C 307092373 572877773 /nfs/dbraw/zinc/87/77/73/572877773.db2.gz AYOBICXEFFTKAR-MNOVXSKESA-N 1 1 194.278 0.720 10 30 ACEEMO C#C[C@H](C)N(C)C(=O)C[NH+]1CCC1 308157998 572877801 /nfs/dbraw/zinc/87/78/01/572877801.db2.gz SQIXNTAZKNNHGF-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CC[NH2+]Cc1cnn2c1NCCC2 307029365 572877900 /nfs/dbraw/zinc/87/79/00/572877900.db2.gz CEWPUPKFISHWCP-UHFFFAOYSA-N 1 1 190.250 0.422 10 30 ACEEMO CC[N@H+]1CCC[C@H]1CN(C)CC=O 86189266 572877953 /nfs/dbraw/zinc/87/79/53/572877953.db2.gz UPKJJHHOQOUDGG-JTQLQIEISA-N 1 1 184.283 0.601 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1CN(C)CCC=O 86189276 572878162 /nfs/dbraw/zinc/87/81/62/572878162.db2.gz KGPFXFDGMVUMOF-LLVKDONJSA-N 1 1 198.310 0.992 10 30 ACEEMO CCN1CCC[C@@H]1C[N@@H+](C)CCC=O 86189276 572878167 /nfs/dbraw/zinc/87/81/67/572878167.db2.gz KGPFXFDGMVUMOF-LLVKDONJSA-N 1 1 198.310 0.992 10 30 ACEEMO C#CCN(C)CC[N@@H+](C)C1CC1 307971184 572878608 /nfs/dbraw/zinc/87/86/08/572878608.db2.gz HEVQFRKAOOXOSS-UHFFFAOYSA-N 1 1 166.268 0.646 10 30 ACEEMO C[C@H]1C/C(=N/CCO)[C@H](C)C[N@H+]1C 308157386 572878877 /nfs/dbraw/zinc/87/88/77/572878877.db2.gz 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ACEEMO C=C(C)CN1CCO[C@@H](CC[NH3+])C1 238087683 572927272 /nfs/dbraw/zinc/92/72/72/572927272.db2.gz RJWBBLQDZKOPBC-JTQLQIEISA-N 1 1 184.283 0.612 10 30 ACEEMO CCC#CC[N@@H+]1CCC[C@H]1C(N)=O 207474255 572927521 /nfs/dbraw/zinc/92/75/21/572927521.db2.gz GEQQHMOJXLFKND-VIFPVBQESA-N 1 1 180.251 0.350 10 30 ACEEMO CCC#CC[N@H+]1CCC[C@H]1C(N)=O 207474255 572927525 /nfs/dbraw/zinc/92/75/25/572927525.db2.gz GEQQHMOJXLFKND-VIFPVBQESA-N 1 1 180.251 0.350 10 30 ACEEMO C=C(C)CN1CCO[C@H](CC[NH3+])C1 238087715 572928108 /nfs/dbraw/zinc/92/81/08/572928108.db2.gz RJWBBLQDZKOPBC-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO N#C[C@@H]1OCCC[C@@H]1[NH2+]CCCO 308201716 572928928 /nfs/dbraw/zinc/92/89/28/572928928.db2.gz YXFOJDXATABQNL-IUCAKERBSA-N 1 1 184.239 0.030 10 30 ACEEMO C#CCCSC[C@H]([NH3+])C(=O)OC 69565425 572929103 /nfs/dbraw/zinc/92/91/03/572929103.db2.gz QNUZSNCFLTVUOF-ZETCQYMHSA-N 1 1 187.264 0.243 10 30 ACEEMO C=C[C@@H](C)SC[C@H]([NH3+])C(=O)OC 69564001 572929369 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/nfs/dbraw/zinc/93/83/06/572938306.db2.gz MMENFTARYKZBMI-VHSXEESVSA-N 1 1 185.267 0.811 10 30 ACEEMO C#CC[NH2+][C@H](CN)[C@@H]1CCCSC1 308195225 572939036 /nfs/dbraw/zinc/93/90/36/572939036.db2.gz QNGUFLSZXYZURP-NXEZZACHSA-N 1 1 198.335 0.680 10 30 ACEEMO C#CC[NH2+][C@@H](CN)[C@H]1CCCSC1 308195226 572939238 /nfs/dbraw/zinc/93/92/38/572939238.db2.gz QNGUFLSZXYZURP-UWVGGRQHSA-N 1 1 198.335 0.680 10 30 ACEEMO C[C@@H](O)C[C@H]1CCCC[N@H+]1CC=O 308195888 572939277 /nfs/dbraw/zinc/93/92/77/572939277.db2.gz MMENFTARYKZBMI-NXEZZACHSA-N 1 1 185.267 0.811 10 30 ACEEMO [NH3+][C@H](CS)C(=O)OC1CCC1 50929130 572941906 /nfs/dbraw/zinc/94/19/06/572941906.db2.gz SVWNBCVLUPSZPG-ZCFIWIBFSA-N 1 1 175.253 0.339 10 30 ACEEMO [NH3+][C@@H](CS)C(=O)OC1CCC1 50929132 572942036 /nfs/dbraw/zinc/94/20/36/572942036.db2.gz SVWNBCVLUPSZPG-LURJTMIESA-N 1 1 175.253 0.339 10 30 ACEEMO C#CC[N@@H+](CCC)CCC(=O)NC 308210754 572943095 /nfs/dbraw/zinc/94/30/95/572943095.db2.gz GJAXGEYPHVVCFB-UHFFFAOYSA-N 1 1 182.267 0.468 10 30 ACEEMO CN(CCC#N)C(=O)C[NH+]1CCC1 308212217 572944164 /nfs/dbraw/zinc/94/41/64/572944164.db2.gz LSZKHGPOMPXQKC-UHFFFAOYSA-N 1 1 181.239 0.064 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CC(=O)N(C)CC 308207860 572945049 /nfs/dbraw/zinc/94/50/49/572945049.db2.gz DLCRESBXDUXKML-VIFPVBQESA-N 1 1 182.267 0.418 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CC(=O)N(C)CC 308207860 572945052 /nfs/dbraw/zinc/94/50/52/572945052.db2.gz DLCRESBXDUXKML-VIFPVBQESA-N 1 1 182.267 0.418 10 30 ACEEMO C=CCOCCC[N@@H+]1CC[C@@H](O)C1 308189982 572945222 /nfs/dbraw/zinc/94/52/22/572945222.db2.gz NASDJYWONLGFGK-SNVBAGLBSA-N 1 1 185.267 0.646 10 30 ACEEMO C[N@@H+](CC=NO)CC1CCOCC1 714614256 572945298 /nfs/dbraw/zinc/94/52/98/572945298.db2.gz AHEZTOCPYJZQMT-UHFFFAOYSA-N 1 1 186.255 0.805 10 30 ACEEMO COC[C@@H]1CC[N@@H+](CC[C@H]2CO2)C1 308208049 572946212 /nfs/dbraw/zinc/94/62/12/572946212.db2.gz UYKSBTRUJFUFBB-ZJUUUORDSA-N 1 1 185.267 0.744 10 30 ACEEMO CCN(C)[NH+]=Cc1cnc(N)nc1 308208406 572946619 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/nfs/dbraw/zinc/95/42/04/572954204.db2.gz BFEKJGAAWIPURF-VIFPVBQESA-N 1 1 185.267 0.932 10 30 ACEEMO N[NH+]=C(CC(F)(F)F)NC1CC1 58565209 572954524 /nfs/dbraw/zinc/95/45/24/572954524.db2.gz GBKSWOKYMXYIGA-UHFFFAOYSA-N 1 1 181.161 0.963 10 30 ACEEMO C[C@H]1COCC[N@H+]1CC(C)(C)C=O 51176844 572954715 /nfs/dbraw/zinc/95/47/15/572954715.db2.gz YNLCWVNCUPQKLI-VIFPVBQESA-N 1 1 185.267 0.932 10 30 ACEEMO CC(C)(C)COC(=O)[C@H]([NH3+])CS 238152725 572956312 /nfs/dbraw/zinc/95/63/12/572956312.db2.gz VROPDGKCGXCLKI-ZCFIWIBFSA-N 1 1 191.296 0.833 10 30 ACEEMO CC(C)(C)COC(=O)[C@@H]([NH3+])CS 238152670 572956442 /nfs/dbraw/zinc/95/64/42/572956442.db2.gz VROPDGKCGXCLKI-LURJTMIESA-N 1 1 191.296 0.833 10 30 ACEEMO CC(C)CC[N@@H+](C)C/C(N)=N/O 58672761 572956884 /nfs/dbraw/zinc/95/68/84/572956884.db2.gz TXXCESMYFHGWGZ-UHFFFAOYSA-N 1 1 173.260 0.711 10 30 ACEEMO C=C(CC)C[N@H+]1CCC[C@](O)(C[NH3+])C1 238182811 572970083 /nfs/dbraw/zinc/97/00/83/572970083.db2.gz LMJUMXFHTPUUJV-NSHDSACASA-N 1 1 198.310 0.738 10 30 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/nfs/dbraw/zinc/04/06/27/573040627.db2.gz TXCDVWPWAQWSMV-SECBINFHSA-N 1 1 182.267 0.993 10 30 ACEEMO O=CC[N@H+]1CC[C@]2(O)CCCC[C@H]2C1 88022777 573040735 /nfs/dbraw/zinc/04/07/35/573040735.db2.gz DSGYSFIXBZGMKL-WDEREUQCSA-N 1 1 197.278 0.812 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CC[C@@](C)(C(N)=O)C1 235447546 573041365 /nfs/dbraw/zinc/04/13/65/573041365.db2.gz JBFHDFZFPKULCS-WCBMZHEXSA-N 1 1 195.266 0.343 10 30 ACEEMO C[NH+](C)C[C@H](C#N)CCC#N 113904842 573041497 /nfs/dbraw/zinc/04/14/97/573041497.db2.gz BFTCWPILVWDSOI-QMMMGPOBSA-N 1 1 151.213 0.992 10 30 ACEEMO C[N@@H+]1CC[C@H](C#N)[C@H](N)CC1 257933615 573043362 /nfs/dbraw/zinc/04/33/62/573043362.db2.gz AZSXIOJCFGUESL-HTQZYQBOSA-N 1 1 153.229 0.179 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+](CC)C[C@@H](C)O 308247423 573043367 /nfs/dbraw/zinc/04/33/67/573043367.db2.gz XNMDNJGWPJIZCK-ZJUUUORDSA-N 1 1 187.283 0.626 10 30 ACEEMO CCC[N@@H+](CC)CCC(=O)ONN 85496425 573044011 /nfs/dbraw/zinc/04/40/11/573044011.db2.gz AGHVBVLUEJRIAQ-UHFFFAOYSA-N 1 1 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573059265 /nfs/dbraw/zinc/05/92/65/573059265.db2.gz SMINWFJLQIUKSS-VIFPVBQESA-N 1 1 184.283 0.971 10 30 ACEEMO CC[C@@H]1CN(C[C@@H]2CO2)CC[N@H+]1C 82478069 573059730 /nfs/dbraw/zinc/05/97/30/573059730.db2.gz BOVBONINCCWHDM-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[C@@H]1C[N@H+](C[C@@H]2CO2)CCN1C 82478069 573059736 /nfs/dbraw/zinc/05/97/36/573059736.db2.gz BOVBONINCCWHDM-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[C@@H]1C[N@@H+](C[C@@H]2CO2)CCN1C 82478069 573059740 /nfs/dbraw/zinc/05/97/40/573059740.db2.gz BOVBONINCCWHDM-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO C[C@@H]1[NH2+]CCN(CCCC#N)C1=O 82476257 573060269 /nfs/dbraw/zinc/06/02/69/573060269.db2.gz KIWYFMYCTNYCTC-QMMMGPOBSA-N 1 1 181.239 0.110 10 30 ACEEMO CC1(C)[NH2+]CCN(CCCC#N)C1=O 82476369 573060009 /nfs/dbraw/zinc/06/00/09/573060009.db2.gz NOTKQFKXOWDLAC-UHFFFAOYSA-N 1 1 195.266 0.501 10 30 ACEEMO CC[C@H]1CN(C[C@@H]2CO2)CC[N@H+]1C 82478070 573060148 /nfs/dbraw/zinc/06/01/48/573060148.db2.gz BOVBONINCCWHDM-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[C@H]1C[N@H+](C[C@@H]2CO2)CCN1C 82478070 573060152 /nfs/dbraw/zinc/06/01/52/573060152.db2.gz BOVBONINCCWHDM-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[C@H]1C[N@@H+](C[C@@H]2CO2)CCN1C 82478070 573060156 /nfs/dbraw/zinc/06/01/56/573060156.db2.gz BOVBONINCCWHDM-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[N@H+]1CCN([C@@H](C)C#N)C[C@@H]1C 82478110 573060321 /nfs/dbraw/zinc/06/03/21/573060321.db2.gz HAHIMNXVRTZTCZ-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO CC[C@@H]1CN(CCC#N)CC[N@H+]1C 82478120 573060665 /nfs/dbraw/zinc/06/06/65/573060665.db2.gz QUSQVXCKMGZXTR-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO C[C@@H](C#N)N1CC[N@@H+](C)C(C)(C)C1 82478133 573061148 /nfs/dbraw/zinc/06/11/48/573061148.db2.gz WSNTWFCOCVMUOI-VIFPVBQESA-N 1 1 181.283 0.924 10 30 ACEEMO CC[N@H+]1CCN(C[C@@H]2CO2)C[C@@H]1C 82478068 573061168 /nfs/dbraw/zinc/06/11/68/573061168.db2.gz INMLSTIVBSZFCG-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CCN1CC[N@H+](C[C@@H]2CO2)C[C@@H]1C 82478068 573061175 /nfs/dbraw/zinc/06/11/75/573061175.db2.gz INMLSTIVBSZFCG-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CCN1CC[N@@H+](C[C@@H]2CO2)C[C@@H]1C 82478068 573061179 /nfs/dbraw/zinc/06/11/79/573061179.db2.gz INMLSTIVBSZFCG-VHSXEESVSA-N 1 1 184.283 0.411 10 30 ACEEMO CC[C@@H]1CN([C@@H](C)C#N)CC[N@H+]1C 82478118 573061235 /nfs/dbraw/zinc/06/12/35/573061235.db2.gz DJILXZDHCLLJGB-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO CC[C@H]1CN(CCC#N)CC[N@H+]1C 82478121 573062746 /nfs/dbraw/zinc/06/27/46/573062746.db2.gz QUSQVXCKMGZXTR-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO C[C@@H](CC#N)N1CC[N@@H+](C)[C@@H](C)C1 82478107 573062905 /nfs/dbraw/zinc/06/29/05/573062905.db2.gz HLRIAKITQVXGHS-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO CC[C@H]1CN(CC#N)CC[N@H+]1C 82478123 573063694 /nfs/dbraw/zinc/06/36/94/573063694.db2.gz SNJGFWLXBNSOLM-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO C[C@@H](C#N)CN1CC[N@@H+](C)[C@H](C)C1 82478096 573063765 /nfs/dbraw/zinc/06/37/65/573063765.db2.gz CNACLWMJUXKTHA-VHSXEESVSA-N 1 1 181.283 0.782 10 30 ACEEMO CN=CNc1cc[nH+]cc1 104606106 573064027 /nfs/dbraw/zinc/06/40/27/573064027.db2.gz HUAHCGIFFOKTEW-UHFFFAOYSA-N 1 1 135.170 0.961 10 30 ACEEMO CC[C@H](C#N)N1CC[N@@H+](C)[C@H](C)C1 82478087 573064115 /nfs/dbraw/zinc/06/41/15/573064115.db2.gz KLNJMZZIQXVDCF-NXEZZACHSA-N 1 1 181.283 0.924 10 30 ACEEMO C[C@H](C#N)N1CC[N@@H+](C)C(C)(C)C1 82478134 573064585 /nfs/dbraw/zinc/06/45/85/573064585.db2.gz WSNTWFCOCVMUOI-SECBINFHSA-N 1 1 181.283 0.924 10 30 ACEEMO C[C@@H](C#N)N1CC[N@@H+](C)[C@H](C)C1 82478088 573064663 /nfs/dbraw/zinc/06/46/63/573064663.db2.gz NEUUMZKZDMDOGC-DTWKUNHWSA-N 1 1 167.256 0.534 10 30 ACEEMO CC[C@@H]1CN(CC#N)CC[N@H+]1C 82478122 573064678 /nfs/dbraw/zinc/06/46/78/573064678.db2.gz SNJGFWLXBNSOLM-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO C[C@@H](C#N)N1CC[N@@H+](C)[C@@H](C)C1 82478089 573064713 /nfs/dbraw/zinc/06/47/13/573064713.db2.gz NEUUMZKZDMDOGC-IUCAKERBSA-N 1 1 167.256 0.534 10 30 ACEEMO C[C@H]1CN(C[C@@H](C)C#N)CC[N@H+]1C 82478097 573064777 /nfs/dbraw/zinc/06/47/77/573064777.db2.gz CNACLWMJUXKTHA-UWVGGRQHSA-N 1 1 181.283 0.782 10 30 ACEEMO CC[C@@H](C#N)N1CC[N@@H+](C)[C@H](C)C1 82478086 573065027 /nfs/dbraw/zinc/06/50/27/573065027.db2.gz KLNJMZZIQXVDCF-ZJUUUORDSA-N 1 1 181.283 0.924 10 30 ACEEMO C#CCONC(=O)[C@](C)(CC)C[NH3+] 308494258 573065047 /nfs/dbraw/zinc/06/50/47/573065047.db2.gz SPOXUZQSDQOHAI-SECBINFHSA-N 1 1 184.239 0.042 10 30 ACEEMO C[NH+]=CNc1cccnc1 104606103 573065092 /nfs/dbraw/zinc/06/50/92/573065092.db2.gz QUUUGIJDKNUIPO-UHFFFAOYSA-N 1 1 135.170 0.961 10 30 ACEEMO C[C@H]1[NH2+]CCN(CCCC#N)C1=O 82476256 573065533 /nfs/dbraw/zinc/06/55/33/573065533.db2.gz KIWYFMYCTNYCTC-MRVPVSSYSA-N 1 1 181.239 0.110 10 30 ACEEMO C#Cc1cc(C)[nH+]c(N)c1 209749578 573065622 /nfs/dbraw/zinc/06/56/22/573065622.db2.gz VULQKYQLSONJDK-UHFFFAOYSA-N 1 1 132.166 0.954 10 30 ACEEMO C[C@@H](CC#N)N1CC[N@@H+](C)[C@H](C)C1 82478106 573066185 /nfs/dbraw/zinc/06/61/85/573066185.db2.gz HLRIAKITQVXGHS-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO C=C(C)C[N@H+](CC)[C@H]1COC[C@H]1O 308245863 573066196 /nfs/dbraw/zinc/06/61/96/573066196.db2.gz VPNLTWJUYHXKJP-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C#CC[N@@H+](CC)CCCCC(N)=O 308246581 573066286 /nfs/dbraw/zinc/06/62/86/573066286.db2.gz WLTSONBJCLVNFA-UHFFFAOYSA-N 1 1 182.267 0.597 10 30 ACEEMO C=C(C[NH2+]C)CN1CC[C@H](O)C1(C)C 308494322 573066399 /nfs/dbraw/zinc/06/63/99/573066399.db2.gz BGHXBKHXPBVEPY-JTQLQIEISA-N 1 1 198.310 0.607 10 30 ACEEMO C=C(C[NH2+]C)CN1CC[C@@H](O)C1(C)C 308494323 573067655 /nfs/dbraw/zinc/06/76/55/573067655.db2.gz BGHXBKHXPBVEPY-SNVBAGLBSA-N 1 1 198.310 0.607 10 30 ACEEMO CC[C@@H]1CN(CC=O)CC[N@H+]1C 82484201 573068755 /nfs/dbraw/zinc/06/87/55/573068755.db2.gz QHZCZBBRWCRNEP-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C#CCONC(=O)[C@@](C)(CC)C[NH3+] 308494259 573069562 /nfs/dbraw/zinc/06/95/62/573069562.db2.gz SPOXUZQSDQOHAI-VIFPVBQESA-N 1 1 184.239 0.042 10 30 ACEEMO CC[C@@H]1CN(C(=O)CC#N)CC[N@H+]1C 82485000 573069756 /nfs/dbraw/zinc/06/97/56/573069756.db2.gz IBOPDWWSUKMYJB-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO C[C@H]1CCC[N@@H+](C/C(N)=N/O)CC1 82489457 573071402 /nfs/dbraw/zinc/07/14/02/573071402.db2.gz AUQPGUDJIRLXNT-QMMMGPOBSA-N 1 1 185.271 0.855 10 30 ACEEMO C[C@@H](C#N)C(=O)N1CC[N@H+](C)[C@@H](C)C1 82484997 573070928 /nfs/dbraw/zinc/07/09/28/573070928.db2.gz HOFJSEYRGICUPV-IUCAKERBSA-N 1 1 195.266 0.309 10 30 ACEEMO C[C@@H](C#N)C(=O)N1CC[N@@H+](C)[C@@H](C)C1 82484997 573070931 /nfs/dbraw/zinc/07/09/31/573070931.db2.gz HOFJSEYRGICUPV-IUCAKERBSA-N 1 1 195.266 0.309 10 30 ACEEMO C[C@@H]1C[N@@H+](CCC=O)CCN1C 82484164 573071627 /nfs/dbraw/zinc/07/16/27/573071627.db2.gz MEJZDUIDOAOLQQ-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@@H]1CN(CCC=O)CC[N@@H+]1C 82484164 573071632 /nfs/dbraw/zinc/07/16/32/573071632.db2.gz MEJZDUIDOAOLQQ-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@@H]1CN(CCC=O)CC[N@H+]1C 82484164 573071638 /nfs/dbraw/zinc/07/16/38/573071638.db2.gz MEJZDUIDOAOLQQ-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO Cc1cc(N(C)CC=NO)nc(C)[nH+]1 714626392 573071740 /nfs/dbraw/zinc/07/17/40/573071740.db2.gz YUUMWQMFIVHPOW-UHFFFAOYSA-N 1 1 194.238 0.990 10 30 ACEEMO C[N@H+]1CCN(CC=O)CC1(C)C 82484215 573071824 /nfs/dbraw/zinc/07/18/24/573071824.db2.gz TYNNTVHRFLAWEG-UHFFFAOYSA-N 1 1 170.256 0.211 10 30 ACEEMO O=CCC[N@@H+]1C[C@@H]2CC[C@H](C1)O2 85540781 573072828 /nfs/dbraw/zinc/07/28/28/573072828.db2.gz LNOSIHFERAATKL-DTORHVGOSA-N 1 1 169.224 0.439 10 30 ACEEMO O=CCC[N@H+]1C[C@@H]2CC[C@H](C1)O2 85540781 573072837 /nfs/dbraw/zinc/07/28/37/573072837.db2.gz LNOSIHFERAATKL-DTORHVGOSA-N 1 1 169.224 0.439 10 30 ACEEMO C[N@H+]1CCN(CCC=O)CC1(C)C 82484214 573073120 /nfs/dbraw/zinc/07/31/20/573073120.db2.gz IBHKOXMZJUPQJQ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO CN1CC[N@@H+](CCC=O)CC1(C)C 82484214 573073105 /nfs/dbraw/zinc/07/31/05/573073105.db2.gz IBHKOXMZJUPQJQ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO C[N@@H+]1CCN(CCC=O)CC1(C)C 82484214 573073111 /nfs/dbraw/zinc/07/31/11/573073111.db2.gz IBHKOXMZJUPQJQ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO C[C@@H](C#N)C(=O)N1CC[N@H+](C)[C@H](C)C1 82484996 573073206 /nfs/dbraw/zinc/07/32/06/573073206.db2.gz HOFJSEYRGICUPV-DTWKUNHWSA-N 1 1 195.266 0.309 10 30 ACEEMO C[C@@H](C#N)C(=O)N1CC[N@@H+](C)[C@H](C)C1 82484996 573073213 /nfs/dbraw/zinc/07/32/13/573073213.db2.gz HOFJSEYRGICUPV-DTWKUNHWSA-N 1 1 195.266 0.309 10 30 ACEEMO CC[NH2+][C@@H]1CC(C)C(=O)C1=O 238267714 573073605 /nfs/dbraw/zinc/07/36/05/573073605.db2.gz OBJVPKBAMUKSOM-ZCFIWIBFSA-N 1 1 155.197 0.769 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C/C(N)=N/O)CC1 82489456 573073628 /nfs/dbraw/zinc/07/36/28/573073628.db2.gz AUQPGUDJIRLXNT-MRVPVSSYSA-N 1 1 185.271 0.855 10 30 ACEEMO C[C@H]1C[N@@H+](CC(C)(C)C=O)CCN1C 82484882 573073645 /nfs/dbraw/zinc/07/36/45/573073645.db2.gz GRVBBRHOCWKLQU-JTQLQIEISA-N 1 1 198.310 0.847 10 30 ACEEMO C=CCNC(=O)C[N@@H+](CC)CC=C 308247247 573074441 /nfs/dbraw/zinc/07/44/41/573074441.db2.gz XHNRDVQUEGCBML-UHFFFAOYSA-N 1 1 182.267 0.797 10 30 ACEEMO C#CC[NH+](CC#C)CCC(=O)OC 308254058 573074663 /nfs/dbraw/zinc/07/46/63/573074663.db2.gz HTXVUXIBVQCUER-UHFFFAOYSA-N 1 1 179.219 0.118 10 30 ACEEMO CC[N@H+]1CCN(CC=O)C[C@@H]1C 82484179 573074801 /nfs/dbraw/zinc/07/48/01/573074801.db2.gz BMTZNAHPTQTYJR-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO CC[C@H]1CN(C(=O)CC#N)CC[N@H+]1C 82485001 573075296 /nfs/dbraw/zinc/07/52/96/573075296.db2.gz IBOPDWWSUKMYJB-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO N#C[C@@H](N)CC[N@@H+]1C[C@@H]2CC[C@H](C1)O2 85541237 573075440 /nfs/dbraw/zinc/07/54/40/573075440.db2.gz SFOMOYMIDYUEJG-LPEHRKFASA-N 1 1 195.266 0.091 10 30 ACEEMO N#C[C@@H](N)CC[N@H+]1C[C@@H]2CC[C@H](C1)O2 85541237 573075446 /nfs/dbraw/zinc/07/54/46/573075446.db2.gz SFOMOYMIDYUEJG-LPEHRKFASA-N 1 1 195.266 0.091 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)CCN1C 82484165 573076022 /nfs/dbraw/zinc/07/60/22/573076022.db2.gz MEJZDUIDOAOLQQ-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@H]1CN(CCC=O)CC[N@@H+]1C 82484165 573076029 /nfs/dbraw/zinc/07/60/29/573076029.db2.gz MEJZDUIDOAOLQQ-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@H]1CN(CCC=O)CC[N@H+]1C 82484165 573076033 /nfs/dbraw/zinc/07/60/33/573076033.db2.gz MEJZDUIDOAOLQQ-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO C=C[C@H](C)N[C@H](C)C[NH3+] 235458457 573077930 /nfs/dbraw/zinc/07/79/30/573077930.db2.gz BZABCOWWVUDQAH-NKWVEPMBSA-N 1 1 128.219 0.498 10 30 ACEEMO C[C@H]1CCC[N@H+](C[C@H](N)C#N)CC1 82489991 573080916 /nfs/dbraw/zinc/08/09/16/573080916.db2.gz HLRIOZCQZQMWGO-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1CCC[N@@H+](C[C@H](N)C#N)CC1 82489991 573080922 /nfs/dbraw/zinc/08/09/22/573080922.db2.gz HLRIOZCQZQMWGO-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO C[N@@H+](CC1CCCC1)C[C@H](N)C#N 82492736 573082221 /nfs/dbraw/zinc/08/22/21/573082221.db2.gz NRGOMNKATKQFBO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO C[N@H+](CC1CCCC1)C[C@H](N)C#N 82492736 573082222 /nfs/dbraw/zinc/08/22/22/573082222.db2.gz NRGOMNKATKQFBO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO C[N@@H+](CC1CCCC1)C[C@@H](N)C#N 82495594 573082854 /nfs/dbraw/zinc/08/28/54/573082854.db2.gz NRGOMNKATKQFBO-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO O[C@@H]1CCC[N@@H+](C/C=C\CS)C1 211562987 573082859 /nfs/dbraw/zinc/08/28/59/573082859.db2.gz NLBWNWWAHPEDBB-JKERVTFKSA-N 1 1 187.308 0.929 10 30 ACEEMO C[N@H+](CC1CCCC1)C[C@@H](N)C#N 82495594 573082861 /nfs/dbraw/zinc/08/28/61/573082861.db2.gz NRGOMNKATKQFBO-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO C=C[C@@H](C)C[N@H+](C)CCC(=O)NC 308497418 573087011 /nfs/dbraw/zinc/08/70/11/573087011.db2.gz UPHFEZJOYFHNMY-SECBINFHSA-N 1 1 184.283 0.876 10 30 ACEEMO C=C[C@H](C)C[N@H+](C)CCC(=O)NC 308497421 573086493 /nfs/dbraw/zinc/08/64/93/573086493.db2.gz UPHFEZJOYFHNMY-VIFPVBQESA-N 1 1 184.283 0.876 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)C[C@@H](O)C(F)(F)F 308259731 573089653 /nfs/dbraw/zinc/08/96/53/573089653.db2.gz MVAUYDCLINVQCH-RNFRBKRXSA-N 1 1 195.184 0.863 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)C(F)(F)F 308259731 573089659 /nfs/dbraw/zinc/08/96/59/573089659.db2.gz MVAUYDCLINVQCH-RNFRBKRXSA-N 1 1 195.184 0.863 10 30 ACEEMO C#C[C@H](C)[N@H+](C)C[C@@H](O)C(F)(F)F 308259728 573089885 /nfs/dbraw/zinc/08/98/85/573089885.db2.gz MVAUYDCLINVQCH-NKWVEPMBSA-N 1 1 195.184 0.863 10 30 ACEEMO C=C[C@H]1[NH2+]CCC1=O 104626129 573090817 /nfs/dbraw/zinc/09/08/17/573090817.db2.gz XPBDLXMCPVKUGR-RXMQYKEDSA-N 1 1 111.144 0.103 10 30 ACEEMO COC(C[NH2+][C@@H]1CCC[C@H]1C#N)OC 82534802 573091530 /nfs/dbraw/zinc/09/15/30/573091530.db2.gz PGWPZRUMLGFPTN-DTWKUNHWSA-N 1 1 198.266 0.887 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)C[C@H](O)C(F)(F)F 308259733 573093506 /nfs/dbraw/zinc/09/35/06/573093506.db2.gz MVAUYDCLINVQCH-RQJHMYQMSA-N 1 1 195.184 0.863 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@H](O)C(F)(F)F 308259733 573093510 /nfs/dbraw/zinc/09/35/10/573093510.db2.gz MVAUYDCLINVQCH-RQJHMYQMSA-N 1 1 195.184 0.863 10 30 ACEEMO CN[C@@H](C#N)CC[N@@H+]1CC[C@@H](F)C1 689881388 573094279 /nfs/dbraw/zinc/09/42/79/573094279.db2.gz CLKRFFLPADYBPE-RKDXNWHRSA-N 1 1 185.246 0.532 10 30 ACEEMO O[C@@H]1CCC[N@@H+](CCC[C@H]2CO2)C1 308255629 573094479 /nfs/dbraw/zinc/09/44/79/573094479.db2.gz IYXFSLLSEQSLBC-ZJUUUORDSA-N 1 1 185.267 0.622 10 30 ACEEMO C=CCCOCCN[C@@H](C)C1C[NH2+]C1 686252626 573094690 /nfs/dbraw/zinc/09/46/90/573094690.db2.gz NKYVNOFGXZJZFJ-JTQLQIEISA-N 1 1 198.310 0.777 10 30 ACEEMO C=CCCOCCN[C@H](C)C1C[NH2+]C1 686252631 573096108 /nfs/dbraw/zinc/09/61/08/573096108.db2.gz NKYVNOFGXZJZFJ-SNVBAGLBSA-N 1 1 198.310 0.777 10 30 ACEEMO C[N@H+](C[C@@H]1CCCOC1)C[C@@H]1CO1 82544642 573095633 /nfs/dbraw/zinc/09/56/33/573095633.db2.gz ZGMXQPCDBZXGJQ-VHSXEESVSA-N 1 1 185.267 0.744 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)CC(=O)OC 308255324 573096212 /nfs/dbraw/zinc/09/62/12/573096212.db2.gz IVBWAMOHHJJAEH-MRVPVSSYSA-N 1 1 187.239 0.028 10 30 ACEEMO C=C(OCC)[C@H]1[NH2+]CCN1C 238275980 573096933 /nfs/dbraw/zinc/09/69/33/573096933.db2.gz QXBJBNLDFLQPJO-QMMMGPOBSA-N 1 1 156.229 0.398 10 30 ACEEMO C=CC[NH+](CC=C)[C@@H](C)C(=O)NC 308255242 573097996 /nfs/dbraw/zinc/09/79/96/573097996.db2.gz IOSFUVYBJDGLRG-VIFPVBQESA-N 1 1 182.267 0.795 10 30 ACEEMO O[C@H]1CCC[N@@H+](CCC[C@H]2CO2)C1 308255627 573099059 /nfs/dbraw/zinc/09/90/59/573099059.db2.gz IYXFSLLSEQSLBC-UWVGGRQHSA-N 1 1 185.267 0.622 10 30 ACEEMO O[C@H]1CCC[N@@H+](CCC[C@@H]2CO2)C1 308255628 573099125 /nfs/dbraw/zinc/09/91/25/573099125.db2.gz IYXFSLLSEQSLBC-VHSXEESVSA-N 1 1 185.267 0.622 10 30 ACEEMO C=CC[NH2+]Cc1c(N)ncnc1OC 308501285 573099559 /nfs/dbraw/zinc/09/95/59/573099559.db2.gz GRMCSGKQCQIUHO-UHFFFAOYSA-N 1 1 194.238 0.343 10 30 ACEEMO CN(C)/C=[NH+]/c1ncncc1C#N 114636238 573099568 /nfs/dbraw/zinc/09/95/68/573099568.db2.gz FNTKODIYJVAQJQ-WUXMJOGZSA-N 1 1 175.195 0.570 10 30 ACEEMO C=CC[NH+](CC=C)[C@H](C)C(=O)NC 308255240 573099661 /nfs/dbraw/zinc/09/96/61/573099661.db2.gz IOSFUVYBJDGLRG-SECBINFHSA-N 1 1 182.267 0.795 10 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/nfs/dbraw/zinc/10/18/10/573101810.db2.gz MCBVTUJAHTYVOY-MRVPVSSYSA-N 1 1 183.255 0.486 10 30 ACEEMO CC(C)[N@@H+](C)CC(=O)CC#N 259328278 573102973 /nfs/dbraw/zinc/10/29/73/573102973.db2.gz WVLDCDHIPFKYHH-UHFFFAOYSA-N 1 1 154.213 0.809 10 30 ACEEMO C[N@H+]1CC[C@H](N2CC[C@H](C#N)C2)C1 259330442 573102000 /nfs/dbraw/zinc/10/20/00/573102000.db2.gz NGPKGHHVSRVXRQ-ZJUUUORDSA-N 1 1 179.267 0.536 10 30 ACEEMO C#C[C@H](COC)[NH2+]Cc1cn[nH]c1 308257689 573102091 /nfs/dbraw/zinc/10/20/91/573102091.db2.gz KRBKXHYEKJIVLN-SECBINFHSA-N 1 1 179.223 0.148 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@H](C)CCN(C)C 308256543 573102312 /nfs/dbraw/zinc/10/23/12/573102312.db2.gz KXDSNPMKXLADSF-ZJUUUORDSA-N 1 1 186.299 0.463 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@@H](C)CCN(C)C 308256542 573102673 /nfs/dbraw/zinc/10/26/73/573102673.db2.gz KXDSNPMKXLADSF-VHSXEESVSA-N 1 1 186.299 0.463 10 30 ACEEMO CC(C)[N@H+](C)CC(=O)CC#N 259328278 573102968 /nfs/dbraw/zinc/10/29/68/573102968.db2.gz WVLDCDHIPFKYHH-UHFFFAOYSA-N 1 1 154.213 0.809 10 30 ACEEMO C[C@@H](C(N)=O)[N@@H+](C)CCCCC#N 308258074 573103528 /nfs/dbraw/zinc/10/35/28/573103528.db2.gz MCBVTUJAHTYVOY-QMMMGPOBSA-N 1 1 183.255 0.486 10 30 ACEEMO C[N@H+]1CC[C@@H](N2CC[C@H](C#N)C2)C1 259330434 573103540 /nfs/dbraw/zinc/10/35/40/573103540.db2.gz NGPKGHHVSRVXRQ-NXEZZACHSA-N 1 1 179.267 0.536 10 30 ACEEMO C=C[C@H](CO)[NH2+][C@H](C)CCN(C)C 308256540 573103560 /nfs/dbraw/zinc/10/35/60/573103560.db2.gz KXDSNPMKXLADSF-NXEZZACHSA-N 1 1 186.299 0.463 10 30 ACEEMO C#C[C@@H](COC)[NH2+]Cc1cn[nH]c1 308257690 573104662 /nfs/dbraw/zinc/10/46/62/573104662.db2.gz KRBKXHYEKJIVLN-VIFPVBQESA-N 1 1 179.223 0.148 10 30 ACEEMO C[N@H+]1CC[C@H](N2CC[C@@H](C#N)C2)C1 259330437 573105431 /nfs/dbraw/zinc/10/54/31/573105431.db2.gz NGPKGHHVSRVXRQ-UWVGGRQHSA-N 1 1 179.267 0.536 10 30 ACEEMO C=C(C)C[N@H+](CC)[C@@H]1COC[C@H]1O 308245861 573105497 /nfs/dbraw/zinc/10/54/97/573105497.db2.gz VPNLTWJUYHXKJP-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C[C@@H](CO)NC1CC[NH+](C)CC1 308262963 573110800 /nfs/dbraw/zinc/11/08/00/573110800.db2.gz NRJROTSDNJGVPQ-VIFPVBQESA-N 1 1 184.283 0.217 10 30 ACEEMO C[C@H](C#N)[C@H](C)[NH2+]C[C@H](O)C(F)F 308264510 573112749 /nfs/dbraw/zinc/11/27/49/573112749.db2.gz PDTYIUPZYNIZNT-VQVTYTSYSA-N 1 1 192.209 0.750 10 30 ACEEMO C[C@H](C#N)[C@H](C)[NH2+]C[C@@H](O)C(F)F 308264507 573112847 /nfs/dbraw/zinc/11/28/47/573112847.db2.gz PDTYIUPZYNIZNT-DSYKOEDSSA-N 1 1 192.209 0.750 10 30 ACEEMO C[C@H](C#N)[C@@H](C)[NH2+]C[C@H](O)C(F)F 308264509 573112932 /nfs/dbraw/zinc/11/29/32/573112932.db2.gz PDTYIUPZYNIZNT-QYNIQEEDSA-N 1 1 192.209 0.750 10 30 ACEEMO CC[C@@H](N)C[NH2+]CCS 104647251 573113298 /nfs/dbraw/zinc/11/32/98/573113298.db2.gz DDLHBXMATXTUTM-ZCFIWIBFSA-N 1 1 148.275 0.243 10 30 ACEEMO CC[C@@H]([NH3+])CNCCS 104647251 573113300 /nfs/dbraw/zinc/11/33/00/573113300.db2.gz DDLHBXMATXTUTM-ZCFIWIBFSA-N 1 1 148.275 0.243 10 30 ACEEMO C=CCC[C@H](O)C[NH+]1CC(OC)C1 308262077 573113560 /nfs/dbraw/zinc/11/35/60/573113560.db2.gz NBVBPSBXQDYUTL-VIFPVBQESA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+]1C[C@@H](N)CC1(C)C 259332586 573113578 /nfs/dbraw/zinc/11/35/78/573113578.db2.gz IWYKJRQEFDYDJV-QMMMGPOBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](N)CC1(C)C 259332586 573113583 /nfs/dbraw/zinc/11/35/83/573113583.db2.gz IWYKJRQEFDYDJV-QMMMGPOBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C[C@@H](C)N[C@H](C)C[NH3+] 235461292 573114219 /nfs/dbraw/zinc/11/42/19/573114219.db2.gz BZABCOWWVUDQAH-RNFRBKRXSA-N 1 1 128.219 0.498 10 30 ACEEMO C[N@H+](CC=NO)CCCn1ccnc1 714631270 573115522 /nfs/dbraw/zinc/11/55/22/573115522.db2.gz MFOZIGMLFDCKPM-UHFFFAOYSA-N 1 1 196.254 0.665 10 30 ACEEMO Cc1ccsc1C(N)=[NH+]N 88383584 573116162 /nfs/dbraw/zinc/11/61/62/573116162.db2.gz YELZBHHVLXEALZ-UHFFFAOYSA-N 1 1 155.226 0.636 10 30 ACEEMO CN[C@H](C#N)CC[N@@H+]1CC[C@H](F)C1 689881357 573116419 /nfs/dbraw/zinc/11/64/19/573116419.db2.gz CLKRFFLPADYBPE-IUCAKERBSA-N 1 1 185.246 0.532 10 30 ACEEMO CN[C@H](C#N)CC[N@H+]1CC[C@H](F)C1 689881357 573116424 /nfs/dbraw/zinc/11/64/24/573116424.db2.gz CLKRFFLPADYBPE-IUCAKERBSA-N 1 1 185.246 0.532 10 30 ACEEMO C[C@H](CC#N)NC(=O)C[NH+]1CCC1 308267901 573118793 /nfs/dbraw/zinc/11/87/93/573118793.db2.gz QPEBSHJAQYWOCL-MRVPVSSYSA-N 1 1 181.239 0.110 10 30 ACEEMO CC(=N)NN=CC=CC=NNC(C)=[NH2+] 308266479 573119088 /nfs/dbraw/zinc/11/90/88/573119088.db2.gz SWAJIDZXGNGJKN-ZZNYLOSRSA-N 1 1 194.242 0.268 10 30 ACEEMO C=C[C@@H](C)C[N@@H+](C)CCNC(C)=O 308268910 573122914 /nfs/dbraw/zinc/12/29/14/573122914.db2.gz RAKJFXFIIFGOIU-SECBINFHSA-N 1 1 184.283 0.876 10 30 ACEEMO C=CC[N@H+](C[C@@H](C)O)[C@H]1CCOC1 308274492 573122927 /nfs/dbraw/zinc/12/29/27/573122927.db2.gz UQHBUQWSRFCANR-ZJUUUORDSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+](C[C@H](C)O)[C@@H]1CCOC1 308274491 573123285 /nfs/dbraw/zinc/12/32/85/573123285.db2.gz UQHBUQWSRFCANR-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C[C@@H](C#N)C[NH2+]C1COC(C)(C)OC1 235478191 573123936 /nfs/dbraw/zinc/12/39/36/573123936.db2.gz LHDFGKVBQHAQTD-QMMMGPOBSA-N 1 1 198.266 0.887 10 30 ACEEMO [NH3+][C@H](C=O)c1ccc2c(c1)CCO2 259337227 573123962 /nfs/dbraw/zinc/12/39/62/573123962.db2.gz LLEQEWVZGFVDPK-SECBINFHSA-N 1 1 177.203 0.820 10 30 ACEEMO C=C[C@H](C)C[N@@H+](C)CCNC(C)=O 308268911 573124160 /nfs/dbraw/zinc/12/41/60/573124160.db2.gz RAKJFXFIIFGOIU-VIFPVBQESA-N 1 1 184.283 0.876 10 30 ACEEMO CNC(=[NH+]N)c1ccncc1Cl 85704966 573124341 /nfs/dbraw/zinc/12/43/41/573124341.db2.gz VINAGLVBTCILDJ-UHFFFAOYSA-N 1 1 184.630 0.575 10 30 ACEEMO C=CC[N@H+](C[C@H](C)O)[C@H]1CCOC1 308274490 573124369 /nfs/dbraw/zinc/12/43/69/573124369.db2.gz UQHBUQWSRFCANR-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO COC(=O)[C@H]1CC[N@@H+]([C@@H](C)CC#N)C1 88389858 573124860 /nfs/dbraw/zinc/12/48/60/573124860.db2.gz PIYOHJLSOJDDDX-IUCAKERBSA-N 1 1 196.250 0.783 10 30 ACEEMO COC(=O)[C@H]1CC[N@H+]([C@@H](C)CC#N)C1 88389858 573124865 /nfs/dbraw/zinc/12/48/65/573124865.db2.gz PIYOHJLSOJDDDX-IUCAKERBSA-N 1 1 196.250 0.783 10 30 ACEEMO CC(C)C[N@H+]1CC[C@@H](NCC#N)C1 258534642 573126776 /nfs/dbraw/zinc/12/67/76/573126776.db2.gz HQRXWFSJKMISEM-SNVBAGLBSA-N 1 1 181.283 0.830 10 30 ACEEMO C#C[C@@H](C)NC(=O)C[N@@H+](C)C1CC1 308272225 573127919 /nfs/dbraw/zinc/12/79/19/573127919.db2.gz SMMYOURNNHZPHY-MRVPVSSYSA-N 1 1 180.251 0.219 10 30 ACEEMO C=CC[N@@H+](C)CCC(=O)N1CCC1 308277089 573128168 /nfs/dbraw/zinc/12/81/68/573128168.db2.gz WGTQMNFADRRMEW-UHFFFAOYSA-N 1 1 182.267 0.727 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1C[C@H](OC)[C@H](OC)C1 308273274 573129728 /nfs/dbraw/zinc/12/97/28/573129728.db2.gz UCGHUOBJQTWFDY-BBBLOLIVSA-N 1 1 185.267 0.907 10 30 ACEEMO C#C[C@H](COC)[NH2+]Cc1cncs1 308277055 573129884 /nfs/dbraw/zinc/12/98/84/573129884.db2.gz WFCPASKUNPOOHF-MRVPVSSYSA-N 1 1 196.275 0.881 10 30 ACEEMO C#C[C@@H](COC)[NH2+]Cc1cncs1 308277056 573129915 /nfs/dbraw/zinc/12/99/15/573129915.db2.gz WFCPASKUNPOOHF-QMMMGPOBSA-N 1 1 196.275 0.881 10 30 ACEEMO CC(C)C[N@H+]1CC[C@H](NCC#N)C1 258534637 573129958 /nfs/dbraw/zinc/12/99/58/573129958.db2.gz HQRXWFSJKMISEM-JTQLQIEISA-N 1 1 181.283 0.830 10 30 ACEEMO C=CCC[N@H+](C)C[C@H]1CCC(=O)N1 308272845 573130288 /nfs/dbraw/zinc/13/02/88/573130288.db2.gz TVRWGGKPUVTKHP-SECBINFHSA-N 1 1 182.267 0.773 10 30 ACEEMO N#C[C@@]1([NH3+])CC2CC1C2 104657794 573130317 /nfs/dbraw/zinc/13/03/17/573130317.db2.gz XDYDMVIYJVXVHB-AHXFUIDQSA-N 1 1 122.171 0.637 10 30 ACEEMO C[N@@H+](CC=O)CCC1(O)CCC1 714632608 573130655 /nfs/dbraw/zinc/13/06/55/573130655.db2.gz UHXIWSIZACDQFK-UHFFFAOYSA-N 1 1 171.240 0.422 10 30 ACEEMO C[N@H+](CC=O)CCC1(O)CCC1 714632608 573130661 /nfs/dbraw/zinc/13/06/61/573130661.db2.gz UHXIWSIZACDQFK-UHFFFAOYSA-N 1 1 171.240 0.422 10 30 ACEEMO C=C[C@H](C)[N@@H+]1C[C@H](OC)[C@H](OC)C1 308273288 573130998 /nfs/dbraw/zinc/13/09/98/573130998.db2.gz UCGHUOBJQTWFDY-LPEHRKFASA-N 1 1 185.267 0.907 10 30 ACEEMO Cc1cnn(CC[N@@H+](C)CC=NO)c1 714632638 573131017 /nfs/dbraw/zinc/13/10/17/573131017.db2.gz VAVAITBHQPJOMD-UHFFFAOYSA-N 1 1 196.254 0.583 10 30 ACEEMO Cc1cnn(CC[N@H+](C)CC=NO)c1 714632638 573131024 /nfs/dbraw/zinc/13/10/24/573131024.db2.gz VAVAITBHQPJOMD-UHFFFAOYSA-N 1 1 196.254 0.583 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@H](F)C=O)C1 258534040 573131431 /nfs/dbraw/zinc/13/14/31/573131431.db2.gz NUDCVLVYROTENF-JGVFFNPUSA-N 1 1 159.204 0.865 10 30 ACEEMO C=C[C@@H](C)NCC[NH3+] 141930171 573131685 /nfs/dbraw/zinc/13/16/85/573131685.db2.gz DOMDYHNTKKWMTI-ZCFIWIBFSA-N 1 1 114.192 0.109 10 30 ACEEMO N#C[C@]1([NH3+])CC2CC1C2 104657790 573131721 /nfs/dbraw/zinc/13/17/21/573131721.db2.gz XDYDMVIYJVXVHB-KPGICGJXSA-N 1 1 122.171 0.637 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@H](F)C=O)C1 258534038 573131914 /nfs/dbraw/zinc/13/19/14/573131914.db2.gz NUDCVLVYROTENF-HTQZYQBOSA-N 1 1 159.204 0.865 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@@H](F)C=O)C1 258534041 573132110 /nfs/dbraw/zinc/13/21/10/573132110.db2.gz NUDCVLVYROTENF-SFYZADRCSA-N 1 1 159.204 0.865 10 30 ACEEMO C=C[C@H](C)C[N@@H+](C)CC(=O)N(C)C 308279687 573132442 /nfs/dbraw/zinc/13/24/42/573132442.db2.gz WOUDBDKPOPMLCA-VIFPVBQESA-N 1 1 184.283 0.829 10 30 ACEEMO C[N@H+]1CC[C@H](C2(C=O)COC2)C1 259338471 573133069 /nfs/dbraw/zinc/13/30/69/573133069.db2.gz SSIAURUIFZLQJA-QMMMGPOBSA-N 1 1 169.224 0.154 10 30 ACEEMO C[N@H+]1CC[C@@H](C2(C=O)COC2)C1 259338464 573133297 /nfs/dbraw/zinc/13/32/97/573133297.db2.gz SSIAURUIFZLQJA-MRVPVSSYSA-N 1 1 169.224 0.154 10 30 ACEEMO C#CC[N@@H+](CC#CC)[C@@H]1C[C@@H]1CO 308279285 573133447 /nfs/dbraw/zinc/13/34/47/573133447.db2.gz WYYFVVWBQGXNAZ-GHMZBOCLSA-N 1 1 177.247 0.326 10 30 ACEEMO C#CC[N@H+](CC#CC)[C@@H]1C[C@@H]1CO 308279285 573133451 /nfs/dbraw/zinc/13/34/51/573133451.db2.gz WYYFVVWBQGXNAZ-GHMZBOCLSA-N 1 1 177.247 0.326 10 30 ACEEMO C[C@@H](CC#N)[N@@H+](C)[C@@H](C)CC(N)=O 308279613 573134052 /nfs/dbraw/zinc/13/40/52/573134052.db2.gz WLOUUCKQCPHTJD-YUMQZZPRSA-N 1 1 183.255 0.484 10 30 ACEEMO C=C[C@H](C)NCC[NH3+] 141929961 573134423 /nfs/dbraw/zinc/13/44/23/573134423.db2.gz DOMDYHNTKKWMTI-LURJTMIESA-N 1 1 114.192 0.109 10 30 ACEEMO C#CC[N@@H+](CC#CC)[C@H]1C[C@H]1CO 308279287 573134606 /nfs/dbraw/zinc/13/46/06/573134606.db2.gz WYYFVVWBQGXNAZ-QWRGUYRKSA-N 1 1 177.247 0.326 10 30 ACEEMO C#CC[N@H+](CC#CC)[C@H]1C[C@H]1CO 308279287 573134613 /nfs/dbraw/zinc/13/46/13/573134613.db2.gz WYYFVVWBQGXNAZ-QWRGUYRKSA-N 1 1 177.247 0.326 10 30 ACEEMO C[C@@H](CC(N)=O)[N@H+](C)[C@H](C)CC#N 308279612 573135421 /nfs/dbraw/zinc/13/54/21/573135421.db2.gz WLOUUCKQCPHTJD-SFYZADRCSA-N 1 1 183.255 0.484 10 30 ACEEMO C[C@@H](CC#N)[N@@H+](C)[C@H](C)CC(N)=O 308279610 573135691 /nfs/dbraw/zinc/13/56/91/573135691.db2.gz WLOUUCKQCPHTJD-JGVFFNPUSA-N 1 1 183.255 0.484 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)[C@H](C)CC(N)=O 308279609 573135853 /nfs/dbraw/zinc/13/58/53/573135853.db2.gz WLOUUCKQCPHTJD-HTQZYQBOSA-N 1 1 183.255 0.484 10 30 ACEEMO C=CC[N@@H+](C)CCCn1cncn1 308278154 573136081 /nfs/dbraw/zinc/13/60/81/573136081.db2.gz WNCSLKKNCOMGHI-UHFFFAOYSA-N 1 1 180.255 0.786 10 30 ACEEMO C#CC[N@@H+](CC#CC)[C@@H]1C[C@H]1CO 308279288 573136327 /nfs/dbraw/zinc/13/63/27/573136327.db2.gz WYYFVVWBQGXNAZ-WDEREUQCSA-N 1 1 177.247 0.326 10 30 ACEEMO C#CC[N@H+](CC#CC)[C@@H]1C[C@H]1CO 308279288 573136331 /nfs/dbraw/zinc/13/63/31/573136331.db2.gz WYYFVVWBQGXNAZ-WDEREUQCSA-N 1 1 177.247 0.326 10 30 ACEEMO N#Cc1cc(N)c2[nH+]c(N)[nH]c2c1 306549854 573136334 /nfs/dbraw/zinc/13/63/34/573136334.db2.gz DTYDVWAOUAJUNG-UHFFFAOYSA-N 1 1 173.179 0.599 10 30 ACEEMO C=C[C@@H](C)C[N@@H+](C)CC(=O)N(C)C 308279686 573136598 /nfs/dbraw/zinc/13/65/98/573136598.db2.gz WOUDBDKPOPMLCA-SECBINFHSA-N 1 1 184.283 0.829 10 30 ACEEMO CCc1oc(C(=O)C[NH3+])cc1C#N 74306467 573136908 /nfs/dbraw/zinc/13/69/08/573136908.db2.gz UWAVCTAZNHFJQW-UHFFFAOYSA-N 1 1 178.191 0.855 10 30 ACEEMO C#C[C@H](C)NC(=O)C[N@@H+](C)C1CC1 308272226 573139778 /nfs/dbraw/zinc/13/97/78/573139778.db2.gz SMMYOURNNHZPHY-QMMMGPOBSA-N 1 1 180.251 0.219 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CCOC[C@@H](O)C1 642852948 573140303 /nfs/dbraw/zinc/14/03/03/573140303.db2.gz AYOGXGLASAWXTL-ZJUUUORDSA-N 1 1 185.267 0.644 10 30 ACEEMO 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DPGYCHMZIHBIDL-VIFPVBQESA-N 1 1 172.191 0.867 10 30 ACEEMO C=C[C@H](C)C[N@H+](C)C[C@H](O)COC 308504370 573148746 /nfs/dbraw/zinc/14/87/46/573148746.db2.gz YKMPHVHJLNXFJF-UWVGGRQHSA-N 1 1 187.283 0.748 10 30 ACEEMO C=C[C@@H](C)C[N@H+](C)C[C@H](O)COC 308504372 573148829 /nfs/dbraw/zinc/14/88/29/573148829.db2.gz YKMPHVHJLNXFJF-ZJUUUORDSA-N 1 1 187.283 0.748 10 30 ACEEMO N#CC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 259342890 573149372 /nfs/dbraw/zinc/14/93/72/573149372.db2.gz YDABSZUZXFRTDZ-VIFPVBQESA-N 1 1 193.250 0.207 10 30 ACEEMO N#CC(=O)N1CC[N@H+]2CCCC[C@H]2C1 259342890 573149376 /nfs/dbraw/zinc/14/93/76/573149376.db2.gz YDABSZUZXFRTDZ-VIFPVBQESA-N 1 1 193.250 0.207 10 30 ACEEMO C[N@H+]1CC[C@H](O)[C@@H](CC#N)C1 258541645 573149850 /nfs/dbraw/zinc/14/98/50/573149850.db2.gz OMXYJVFCANGVJT-YUMQZZPRSA-N 1 1 154.213 0.213 10 30 ACEEMO CN1CC[C@@H]([C@H](CS)[NH+](C)C)C1 259346590 573150215 /nfs/dbraw/zinc/15/02/15/573150215.db2.gz FJLJSRJEWNMPPN-BDAKNGLRSA-N 1 1 188.340 0.798 10 30 ACEEMO 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308506721 573154893 /nfs/dbraw/zinc/15/48/93/573154893.db2.gz ZNJMOYFYDUIRPT-URLYPYJESA-N 1 1 179.263 0.834 10 30 ACEEMO CC[C@](C)(S)[C@H]([NH3+])C(=O)OC 238292998 573154928 /nfs/dbraw/zinc/15/49/28/573154928.db2.gz MJPMGSGXCQMURF-VDTYLAMSSA-N 1 1 177.269 0.585 10 30 ACEEMO C=CCCN(C)C(=O)C[NH+]1CCC1 308506725 573155538 /nfs/dbraw/zinc/15/55/38/573155538.db2.gz ZNMKPQUKZYWFPZ-UHFFFAOYSA-N 1 1 182.267 0.727 10 30 ACEEMO C=C(C[N@@H+]1CCC[C@H]1C(N)=O)OC 308284497 573155976 /nfs/dbraw/zinc/15/59/76/573155976.db2.gz ZSJALFAHLVSYRV-QMMMGPOBSA-N 1 1 184.239 0.096 10 30 ACEEMO C=C(C[N@H+]1CCC[C@H]1C(N)=O)OC 308284497 573155980 /nfs/dbraw/zinc/15/59/80/573155980.db2.gz ZSJALFAHLVSYRV-QMMMGPOBSA-N 1 1 184.239 0.096 10 30 ACEEMO C[C@@H]1[C@H](CO)CC[N@H+]1CCCC#N 308283465 573156065 /nfs/dbraw/zinc/15/60/65/573156065.db2.gz XUZRJJKLZILLCZ-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO C=C(C[N@@H+]1CCC[C@@H]1C(N)=O)OC 308284496 573156670 /nfs/dbraw/zinc/15/66/70/573156670.db2.gz ZSJALFAHLVSYRV-MRVPVSSYSA-N 1 1 184.239 0.096 10 30 ACEEMO C=C(C[N@H+]1CCC[C@@H]1C(N)=O)OC 308284496 573156683 /nfs/dbraw/zinc/15/66/83/573156683.db2.gz ZSJALFAHLVSYRV-MRVPVSSYSA-N 1 1 184.239 0.096 10 30 ACEEMO N#CC[C@H]([NH3+])c1cc[nH]c(=O)c1 104669768 573157508 /nfs/dbraw/zinc/15/75/08/573157508.db2.gz BVOABFHIQKFHII-ZETCQYMHSA-N 1 1 163.180 0.701 10 30 ACEEMO CC[C@](C)(S)[C@@H]([NH3+])C(=O)OC 238292982 573157860 /nfs/dbraw/zinc/15/78/60/573157860.db2.gz MJPMGSGXCQMURF-FSPLSTOPSA-N 1 1 177.269 0.585 10 30 ACEEMO C[N@H+]1CCc2n[nH]c(CC#N)c2C1 107291683 573158539 /nfs/dbraw/zinc/15/85/39/573158539.db2.gz MUXDSPKMHJXMHF-UHFFFAOYSA-N 1 1 176.223 0.464 10 30 ACEEMO C[N@@H+]1CCc2[nH]nc(CC#N)c2C1 107291683 573158546 /nfs/dbraw/zinc/15/85/46/573158546.db2.gz MUXDSPKMHJXMHF-UHFFFAOYSA-N 1 1 176.223 0.464 10 30 ACEEMO C[N@H+]1CCc2[nH]nc(CC#N)c2C1 107291683 573158551 /nfs/dbraw/zinc/15/85/51/573158551.db2.gz MUXDSPKMHJXMHF-UHFFFAOYSA-N 1 1 176.223 0.464 10 30 ACEEMO N#CC[C@@H]([NH3+])c1cc[nH]c(=O)c1 104669766 573158897 /nfs/dbraw/zinc/15/88/97/573158897.db2.gz BVOABFHIQKFHII-SSDOTTSWSA-N 1 1 163.180 0.701 10 30 ACEEMO C[NH+](C)CC1=CC(=O)C(C)(C)O1 238293551 573158969 /nfs/dbraw/zinc/15/89/69/573158969.db2.gz UHNXFMMHYYVUSW-UHFFFAOYSA-N 1 1 169.224 0.810 10 30 ACEEMO N#CC[C@H]([NH3+])c1ccc(N)nc1 104672619 573161023 /nfs/dbraw/zinc/16/10/23/573161023.db2.gz ILZVGBOGJRYFDJ-ZETCQYMHSA-N 1 1 162.196 0.577 10 30 ACEEMO N#CC[C@H]([NH3+])c1cnc(F)c(N)c1 104670612 573161986 /nfs/dbraw/zinc/16/19/86/573161986.db2.gz ULJABYQPXRQTRW-LURJTMIESA-N 1 1 180.186 0.716 10 30 ACEEMO C=C(C[NH3+])CN(C)[C@@H](CC)CO 393505669 573162037 /nfs/dbraw/zinc/16/20/37/573162037.db2.gz MREVRHOPCRFIID-VIFPVBQESA-N 1 1 172.272 0.204 10 30 ACEEMO CO[C@@]1(CC=O)CCC[N@@H+](C)C1 257954665 573162382 /nfs/dbraw/zinc/16/23/82/573162382.db2.gz WRIFXZSWLCZXES-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=C(C[NH3+])CN(C)[C@H](CC)CO 393505668 573162627 /nfs/dbraw/zinc/16/26/27/573162627.db2.gz MREVRHOPCRFIID-SECBINFHSA-N 1 1 172.272 0.204 10 30 ACEEMO Cc1cc(N)ncc1[C@@H]([NH3+])CC#N 104674778 573163337 /nfs/dbraw/zinc/16/33/37/573163337.db2.gz XSARQUIYGMBJSG-QMMMGPOBSA-N 1 1 176.223 0.886 10 30 ACEEMO N#CC[C@@H]([NH3+])c1cnc(N)c(N)c1 104674760 573163576 /nfs/dbraw/zinc/16/35/76/573163576.db2.gz CJLGLTONHIEVMB-ZCFIWIBFSA-N 1 1 177.211 0.159 10 30 ACEEMO N#CC[C@H]([NH3+])c1cnc(N)c(N)c1 104674765 573164299 /nfs/dbraw/zinc/16/42/99/573164299.db2.gz CJLGLTONHIEVMB-LURJTMIESA-N 1 1 177.211 0.159 10 30 ACEEMO C#CC[N@@H+](CC)CCC(=O)N(C)C 308289373 573164959 /nfs/dbraw/zinc/16/49/59/573164959.db2.gz GCMNZMOHTLGXAP-UHFFFAOYSA-N 1 1 182.267 0.420 10 30 ACEEMO C#C[C@@H]([NH2+]CC)c1c(Cl)cnn1C 642857348 573165950 /nfs/dbraw/zinc/16/59/50/573165950.db2.gz MWEYGYUFADKJLM-MRVPVSSYSA-N 1 1 196.661 0.782 10 30 ACEEMO N#CC[C@H]([NH3+])c1ccnc(N)c1 104674682 573168113 /nfs/dbraw/zinc/16/81/13/573168113.db2.gz IUDLXBASMWQYCT-ZETCQYMHSA-N 1 1 162.196 0.577 10 30 ACEEMO C[C@H](C=O)[N@H+](C)CC12CCN(CC1)C2 715563908 573167448 /nfs/dbraw/zinc/16/74/48/573167448.db2.gz AAWAEZUZQMTAGQ-SNVBAGLBSA-N 1 1 196.294 0.601 10 30 ACEEMO C[C@H](C=O)[N@@H+](C)CC12CCN(CC1)C2 715563908 573167456 /nfs/dbraw/zinc/16/74/56/573167456.db2.gz AAWAEZUZQMTAGQ-SNVBAGLBSA-N 1 1 196.294 0.601 10 30 ACEEMO C[NH+](C)CC1(C#N)COC1 258565181 573168079 /nfs/dbraw/zinc/16/80/79/573168079.db2.gz CDOPFHXJXUSRQN-UHFFFAOYSA-N 1 1 140.186 0.088 10 30 ACEEMO C[C@@H](C=O)[N@H+](C)CC12CCN(CC1)C2 715563900 573170302 /nfs/dbraw/zinc/17/03/02/573170302.db2.gz AAWAEZUZQMTAGQ-JTQLQIEISA-N 1 1 196.294 0.601 10 30 ACEEMO C[C@@H](C=O)[N@@H+](C)CC12CCN(CC1)C2 715563900 573170308 /nfs/dbraw/zinc/17/03/08/573170308.db2.gz AAWAEZUZQMTAGQ-JTQLQIEISA-N 1 1 196.294 0.601 10 30 ACEEMO C[C@@H]([C@H](N)C#N)[N@H+](C)C1CCC1 642858714 573173055 /nfs/dbraw/zinc/17/30/55/573173055.db2.gz LYFBWRFZCZOFEZ-IONNQARKSA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@@H]([C@H](N)C#N)[N@@H+](C)C1CCC1 642858714 573173061 /nfs/dbraw/zinc/17/30/61/573173061.db2.gz LYFBWRFZCZOFEZ-IONNQARKSA-N 1 1 167.256 0.710 10 30 ACEEMO CC[N@H+]1CC[C@](C=O)(OC)C1 258565447 573173079 /nfs/dbraw/zinc/17/30/79/573173079.db2.gz RBKRSJCZGFCJIC-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO CCN1CCC([N@H+](C)C[C@H]2CO2)CC1 42616365 573173316 /nfs/dbraw/zinc/17/33/16/573173316.db2.gz ZBNTUQYATCZTOE-NSHDSACASA-N 1 1 198.310 0.801 10 30 ACEEMO CCN1CCC([N@@H+](C)C[C@H]2CO2)CC1 42616365 573173322 /nfs/dbraw/zinc/17/33/22/573173322.db2.gz ZBNTUQYATCZTOE-NSHDSACASA-N 1 1 198.310 0.801 10 30 ACEEMO CCN1CCC([N@H+](C)C[C@@H]2CO2)CC1 42616364 573173653 /nfs/dbraw/zinc/17/36/53/573173653.db2.gz ZBNTUQYATCZTOE-LLVKDONJSA-N 1 1 198.310 0.801 10 30 ACEEMO CCN1CCC([N@@H+](C)C[C@@H]2CO2)CC1 42616364 573173660 /nfs/dbraw/zinc/17/36/60/573173660.db2.gz ZBNTUQYATCZTOE-LLVKDONJSA-N 1 1 198.310 0.801 10 30 ACEEMO CCc1nc(C#N)c2c(n1)CC[NH2+]C2 258567640 573174556 /nfs/dbraw/zinc/17/45/56/573174556.db2.gz JPGOOQNGIXSJLV-UHFFFAOYSA-N 1 1 188.234 0.556 10 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/nfs/dbraw/zinc/17/82/87/573178287.db2.gz HZZMVBSZEIAGKO-HTQZYQBOSA-N 1 1 183.255 0.390 10 30 ACEEMO N#CC[C@H]([NH3+])c1ccc(N)c(O)c1 104680586 573178433 /nfs/dbraw/zinc/17/84/33/573178433.db2.gz DHGRECUWRKNHGF-ZETCQYMHSA-N 1 1 177.207 0.888 10 30 ACEEMO C[N@H+]1CCC[C@@](O)(CC#N)CC1 85879436 573178703 /nfs/dbraw/zinc/17/87/03/573178703.db2.gz SWZFPMXKSBHQTO-SECBINFHSA-N 1 1 168.240 0.747 10 30 ACEEMO C[N@H+]1CCC[C@](O)(CC#N)CC1 85879431 573178747 /nfs/dbraw/zinc/17/87/47/573178747.db2.gz SWZFPMXKSBHQTO-VIFPVBQESA-N 1 1 168.240 0.747 10 30 ACEEMO C[NH+]1CCN(CC2(C#N)CCC2)CC1 258568767 573178943 /nfs/dbraw/zinc/17/89/43/573178943.db2.gz CQNVFVSRXOOLCD-UHFFFAOYSA-N 1 1 193.294 0.928 10 30 ACEEMO C=C(C[N@@H+]1CC[C@@](C)(C[NH3+])C1)C(=O)[O-] 308509630 573178999 /nfs/dbraw/zinc/17/89/99/573178999.db2.gz RMFDDQMMKPRWLK-JTQLQIEISA-N 1 1 198.266 0.298 10 30 ACEEMO CO[C@](C)(C=O)[C@@H]1CCC[N@@H+](C)C1 257963825 573179067 /nfs/dbraw/zinc/17/90/67/573179067.db2.gz XRLKCORUHNJDKI-NXEZZACHSA-N 1 1 185.267 0.932 10 30 ACEEMO C=C[C@H](O)C[C@@H]1CC[N@H+](C)C1 238305792 573179113 /nfs/dbraw/zinc/17/91/13/573179113.db2.gz DSHMPTHWRKYOKP-IUCAKERBSA-N 1 1 155.241 0.875 10 30 ACEEMO CC[C@@]1(C#N)C[NH2+]CCS1 238305718 573179171 /nfs/dbraw/zinc/17/91/71/573179171.db2.gz BLTWTRRNPPFXTB-SSDOTTSWSA-N 1 1 156.254 0.995 10 30 ACEEMO C=C[C@@H](O)C[C@@H]1CC[N@H+](C)C1 238305799 573179625 /nfs/dbraw/zinc/17/96/25/573179625.db2.gz DSHMPTHWRKYOKP-DTWKUNHWSA-N 1 1 155.241 0.875 10 30 ACEEMO N#CC[C@@]1(O)CC[N@H+](C2CC2)C1 85877908 573179760 /nfs/dbraw/zinc/17/97/60/573179760.db2.gz VGICSBSRNYFHPN-SECBINFHSA-N 1 1 166.224 0.499 10 30 ACEEMO CN(C)/C=[NH+]/c1nccc(N)n1 238305624 573179971 /nfs/dbraw/zinc/17/99/71/573179971.db2.gz FOXTWWSRNPOADK-BJMVGYQFSA-N 1 1 165.200 0.280 10 30 ACEEMO CC(C)C[N@@H+]1CCC[C@@](N)(C#N)C1 259356282 573180145 /nfs/dbraw/zinc/18/01/45/573180145.db2.gz OUIDXEIXRXTIHG-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)C[N@H+]1CCC[C@@](N)(C#N)C1 259356282 573180149 /nfs/dbraw/zinc/18/01/49/573180149.db2.gz OUIDXEIXRXTIHG-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO N#CC[C@]1(O)CC[N@H+](C2CC2)C1 85877913 573180219 /nfs/dbraw/zinc/18/02/19/573180219.db2.gz VGICSBSRNYFHPN-VIFPVBQESA-N 1 1 166.224 0.499 10 30 ACEEMO CO[C@](C)(C=O)[C@H]1CCC[N@@H+](C)C1 257963831 573180664 /nfs/dbraw/zinc/18/06/64/573180664.db2.gz XRLKCORUHNJDKI-VHSXEESVSA-N 1 1 185.267 0.932 10 30 ACEEMO CN[C@@H](C)C#C[NH+]1CCCC1 142174431 573181000 /nfs/dbraw/zinc/18/10/00/573181000.db2.gz NIIMLZHAVYSNID-VIFPVBQESA-N 1 1 152.241 0.651 10 30 ACEEMO CCC[N@H+](C)CC(=O)CC#N 259359100 573181615 /nfs/dbraw/zinc/18/16/15/573181615.db2.gz ZKPNFBPGKNSMRY-UHFFFAOYSA-N 1 1 154.213 0.811 10 30 ACEEMO CCC[N@@H+](C)CC(=O)CC#N 259359100 573181619 /nfs/dbraw/zinc/18/16/19/573181619.db2.gz ZKPNFBPGKNSMRY-UHFFFAOYSA-N 1 1 154.213 0.811 10 30 ACEEMO CO[C@@](C)(C=O)[C@@H]1CCC[N@@H+](C)C1 257963835 573181654 /nfs/dbraw/zinc/18/16/54/573181654.db2.gz XRLKCORUHNJDKI-ZJUUUORDSA-N 1 1 185.267 0.932 10 30 ACEEMO CC[C@@](C)(C#N)[C@]1(O)CC[N@@H+](C)C1 85882807 573182280 /nfs/dbraw/zinc/18/22/80/573182280.db2.gz GRLRWJSQBLXCKU-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO C[C@H](C#N)[C@]1(O)CC[N@H+](C2CC2)C1 85882889 573182369 /nfs/dbraw/zinc/18/23/69/573182369.db2.gz ATCHQZSHDZKAPT-SCZZXKLOSA-N 1 1 180.251 0.745 10 30 ACEEMO C=CCN1CCC[C@@](C[NH3+])(N(C)C)C1 259358947 573182540 /nfs/dbraw/zinc/18/25/40/573182540.db2.gz OWCFXORNYVVOJE-NSHDSACASA-N 1 1 197.326 0.527 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1cccnn1 235509487 573182690 /nfs/dbraw/zinc/18/26/90/573182690.db2.gz VPRQJJBYNVUYHV-QMMMGPOBSA-N 1 1 161.208 0.588 10 30 ACEEMO C[C@@H](C#N)[C@@]1(O)CC[N@@H+](C)C1 85882821 573182721 /nfs/dbraw/zinc/18/27/21/573182721.db2.gz IYVSAAVIICTNDF-JGVFFNPUSA-N 1 1 154.213 0.213 10 30 ACEEMO CC[N@H+]1CCC(C#CC=O)C1 258238162 573182777 /nfs/dbraw/zinc/18/27/77/573182777.db2.gz PUYUYYLVKDNNKU-VIFPVBQESA-N 1 1 151.209 0.531 10 30 ACEEMO CC[C@](C)(C#N)[C@@]1(O)CC[N@@H+](C)C1 85882813 573182795 /nfs/dbraw/zinc/18/27/95/573182795.db2.gz GRLRWJSQBLXCKU-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@](C)(S)[C@@H]([NH3+])C(=O)OC 238300270 573186008 /nfs/dbraw/zinc/18/60/08/573186008.db2.gz MJPMGSGXCQMURF-CAHLUQPWSA-N 1 1 177.269 0.585 10 30 ACEEMO C[N@H+]1CC[C@](O)(C(C)(C)C#N)C1 85882816 573184869 /nfs/dbraw/zinc/18/48/69/573184869.db2.gz GLEMLFCIQFHRJG-SECBINFHSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@@H](C#N)[C@]1(O)CC[N@H+](C2CC2)C1 85882887 573184991 /nfs/dbraw/zinc/18/49/91/573184991.db2.gz ATCHQZSHDZKAPT-WPRPVWTQSA-N 1 1 180.251 0.745 10 30 ACEEMO C=C[C@H](C)NN1CC[NH+](C)CC1 235510662 573185191 /nfs/dbraw/zinc/18/51/91/573185191.db2.gz DYNLIMCCJXKCOW-VIFPVBQESA-N 1 1 169.272 0.313 10 30 ACEEMO C[N@H+]1CC[C@](O)(C2(C#N)CCC2)C1 85882855 573185293 /nfs/dbraw/zinc/18/52/93/573185293.db2.gz OHOJJBDPZZKMQK-SNVBAGLBSA-N 1 1 180.251 0.747 10 30 ACEEMO CC[C@]1(C#N)C[NH2+]CCS1 238300579 573185619 /nfs/dbraw/zinc/18/56/19/573185619.db2.gz BLTWTRRNPPFXTB-ZETCQYMHSA-N 1 1 156.254 0.995 10 30 ACEEMO CC[C@@](C)(C#N)[C@@]1(O)CC[N@@H+](C)C1 85882810 573185660 /nfs/dbraw/zinc/18/56/60/573185660.db2.gz GRLRWJSQBLXCKU-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO N#Cc1ccnc2c1C[NH2+]CC2 258572238 573185751 /nfs/dbraw/zinc/18/57/51/573185751.db2.gz RQPDXQUHDKQIGE-UHFFFAOYSA-N 1 1 159.192 0.599 10 30 ACEEMO C[C@@H](C#N)[C@@]1(O)CC[N@H+](C2CC2)C1 85882891 573185765 /nfs/dbraw/zinc/18/57/65/573185765.db2.gz ATCHQZSHDZKAPT-WCBMZHEXSA-N 1 1 180.251 0.745 10 30 ACEEMO C[N@@H+](CC#CC(C)(C)C)C(CO)CO 308514307 573185829 /nfs/dbraw/zinc/18/58/29/573185829.db2.gz UGPNFYIGXCLCMK-UHFFFAOYSA-N 1 1 199.294 0.321 10 30 ACEEMO CC[C@H](C#N)[C@]1(O)CC[N@@H+](C)C1 85882834 573186172 /nfs/dbraw/zinc/18/61/72/573186172.db2.gz VMIFVCJGUTUWSQ-BDAKNGLRSA-N 1 1 168.240 0.603 10 30 ACEEMO CC[N@H+]1CC[C@@H]([C@H](F)C=O)C1 258486111 573188003 /nfs/dbraw/zinc/18/80/03/573188003.db2.gz JQVVCXMYSCKSMN-HTQZYQBOSA-N 1 1 159.204 0.865 10 30 ACEEMO C#CC[C@@H](O)[C@H]1CCC[N@@H+]1C 642866859 573190411 /nfs/dbraw/zinc/19/04/11/573190411.db2.gz NJLYZTKTVNNLMM-RKDXNWHRSA-N 1 1 153.225 0.465 10 30 ACEEMO O/N=C1\C[NH2+]CCS1 104691427 573190726 /nfs/dbraw/zinc/19/07/26/573190726.db2.gz VFALSFXQRPSTOG-GQCTYLIASA-N 1 1 132.188 0.111 10 30 ACEEMO CC[N@H+]1CC[C@H]([C@H](F)C=O)C1 258486114 573191606 /nfs/dbraw/zinc/19/16/06/573191606.db2.gz JQVVCXMYSCKSMN-JGVFFNPUSA-N 1 1 159.204 0.865 10 30 ACEEMO CCO[C@]1(C=O)CC[N@H+](C2CC2)C1 257967811 573196309 /nfs/dbraw/zinc/19/63/09/573196309.db2.gz YDSSAANJVHBIPH-SNVBAGLBSA-N 1 1 183.251 0.829 10 30 ACEEMO C=CC[N@H+](C)C/C=C/CO 142270215 573194620 /nfs/dbraw/zinc/19/46/20/573194620.db2.gz BWFCVFIMWQQUBO-SNAWJCMRSA-N 1 1 141.214 0.653 10 30 ACEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@](C)(C[NH3+])C1 308515460 573194700 /nfs/dbraw/zinc/19/47/00/573194700.db2.gz UWNBTSXCBXWOAJ-WCBMZHEXSA-N 1 1 198.266 0.296 10 30 ACEEMO CO[C@H]1CC[N@@H+](CCO[C@@H](C)C#N)C1 308515394 573194802 /nfs/dbraw/zinc/19/48/02/573194802.db2.gz FCJPDWOQQWLIDH-UWVGGRQHSA-N 1 1 198.266 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/nfs/dbraw/zinc/20/60/68/573206068.db2.gz JBCBPWWREMPTFD-QMMMGPOBSA-N 1 1 157.213 0.032 10 30 ACEEMO C[C@@]1(O)CCC[N@@H+](CC=O)C1 123834579 573206386 /nfs/dbraw/zinc/20/63/86/573206386.db2.gz JBCBPWWREMPTFD-MRVPVSSYSA-N 1 1 157.213 0.032 10 30 ACEEMO C=CCC[N@H+](C)C[C@]1(N)CCOC1 308204379 573209814 /nfs/dbraw/zinc/20/98/14/573209814.db2.gz XLLDHUUUSYBRSG-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO C=CCCN(C)C[C@]1([NH3+])CCOC1 308204379 573209818 /nfs/dbraw/zinc/20/98/18/573209818.db2.gz XLLDHUUUSYBRSG-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO C[C@@H]1[C@@H](C#N)[NH2+]C[C@@H]1C 104709200 573209580 /nfs/dbraw/zinc/20/95/80/573209580.db2.gz OFYALBNEKJMPIK-LYFYHCNISA-N 1 1 124.187 0.754 10 30 ACEEMO C=C[C@H](C)[NH2+][C@@H]1C=CS(=O)(=O)C1 235534016 573209655 /nfs/dbraw/zinc/20/96/55/573209655.db2.gz YLQDPCIYQPDSDP-JGVFFNPUSA-N 1 1 187.264 0.461 10 30 ACEEMO C[N@@H+]1CC=C2CO[C@@H](CC1)C2=O 238307189 573214088 /nfs/dbraw/zinc/21/40/88/573214088.db2.gz YBDFEQGYQVUVNR-QMMMGPOBSA-N 1 1 167.208 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/nfs/dbraw/zinc/22/34/93/573223493.db2.gz DSHMPTHWRKYOKP-BDAKNGLRSA-N 1 1 155.241 0.875 10 30 ACEEMO CN(C)[C@H](C#N)[C@H]1CC[N@@H+](C)C1 259380589 573223609 /nfs/dbraw/zinc/22/36/09/573223609.db2.gz GPRKAPFLOKVPJE-DTWKUNHWSA-N 1 1 167.256 0.392 10 30 ACEEMO CC[N@H+]1CCO[C@H](CS)C1 86004924 573224510 /nfs/dbraw/zinc/22/45/10/573224510.db2.gz PAYJYECJOQHDKA-ZETCQYMHSA-N 1 1 161.270 0.637 10 30 ACEEMO COc1cnn(CC[C@](C)([NH3+])C#N)c1 308520385 573226657 /nfs/dbraw/zinc/22/66/57/573226657.db2.gz HINVSUXHZRDIGT-VIFPVBQESA-N 1 1 194.238 0.523 10 30 ACEEMO CN[C@H](C#N)C[N@H+]1C[C@@H](C)[C@@H](C)C1 86011648 573227535 /nfs/dbraw/zinc/22/75/35/573227535.db2.gz LRLHEXWOTYNIND-KXUCPTDWSA-N 1 1 181.283 0.686 10 30 ACEEMO CN[C@H](C#N)C[N@@H+]1C[C@@H](C)[C@@H](C)C1 86011648 573227542 /nfs/dbraw/zinc/22/75/42/573227542.db2.gz LRLHEXWOTYNIND-KXUCPTDWSA-N 1 1 181.283 0.686 10 30 ACEEMO C[C@@H]1C[NH+](C[C@H](N)C#N)C[C@H]1C 86011637 573228235 /nfs/dbraw/zinc/22/82/35/573228235.db2.gz IZBNYSDXNUOINQ-IWSPIJDZSA-N 1 1 167.256 0.425 10 30 ACEEMO C=CCOCC[NH2+]Cc1ncccn1 308519959 573228354 /nfs/dbraw/zinc/22/83/54/573228354.db2.gz HFPIKKOUJKCDKL-UHFFFAOYSA-N 1 1 193.250 0.769 10 30 ACEEMO N#C[C@@H]1CNCc2[nH+]c3n(c21)CCN3 259387093 573230750 /nfs/dbraw/zinc/23/07/50/573230750.db2.gz ACXOZWNSCKWONK-ZCFIWIBFSA-N 1 1 189.222 0.019 10 30 ACEEMO CCNC(=[NH2+])N1CCC[C@H](N(C)C)C1 91394331 573233391 /nfs/dbraw/zinc/23/33/91/573233391.db2.gz PBOZLYVGIXYKRA-VIFPVBQESA-N 1 1 198.314 0.347 10 30 ACEEMO C[C@H]1CN(C)CC[N@H+]1CCC[C@H]1CO1 308527129 573238119 /nfs/dbraw/zinc/23/81/19/573238119.db2.gz PNXHUGDGQCEMBD-QWRGUYRKSA-N 1 1 198.310 0.801 10 30 ACEEMO N#Cc1cnc2c(c1C#N)C[NH2+]CC2 259387651 573238589 /nfs/dbraw/zinc/23/85/89/573238589.db2.gz POTFRYHQSUBHLR-UHFFFAOYSA-N 1 1 184.202 0.471 10 30 ACEEMO C=CCOCC[NH2+]Cc1nonc1C 308529045 573238632 /nfs/dbraw/zinc/23/86/32/573238632.db2.gz JPQSGIBHQNZLTO-UHFFFAOYSA-N 1 1 197.238 0.670 10 30 ACEEMO C=C(C)C(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 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N#C[C@@H](CC[NH3+])c1cnc[nH]1 259604402 573247858 /nfs/dbraw/zinc/24/78/58/573247858.db2.gz DENIWPCJSLJGDS-ZCFIWIBFSA-N 1 1 150.185 0.366 10 30 ACEEMO CC(CO)(CO)[NH2+][C@H]1CCC[C@@H]1C#N 129194519 573252380 /nfs/dbraw/zinc/25/23/80/573252380.db2.gz JCTNEVSGTNTVRE-BDAKNGLRSA-N 1 1 198.266 0.012 10 30 ACEEMO C[C@@H](C#N)OCC[N@H+]1CCCOCC1 308530153 573252554 /nfs/dbraw/zinc/25/25/54/573252554.db2.gz CFTIBDHLDSHWJZ-JTQLQIEISA-N 1 1 198.266 0.637 10 30 ACEEMO OCC[C@@H]1CC[N@@H+](CCC[C@H]2CO2)C1 308529862 573252859 /nfs/dbraw/zinc/25/28/59/573252859.db2.gz QHONCYSZHQNSIW-QWRGUYRKSA-N 1 1 199.294 0.870 10 30 ACEEMO CC[N@H+](C/C=C\CS)CCO 211635659 573253150 /nfs/dbraw/zinc/25/31/50/573253150.db2.gz RYBXIPLMBDXWEP-ARJAWSKDSA-N 1 1 175.297 0.787 10 30 ACEEMO CC(CO)(CO)[NH2+][C@@H]1CCC[C@H]1C#N 129194754 573253279 /nfs/dbraw/zinc/25/32/79/573253279.db2.gz JCTNEVSGTNTVRE-DTWKUNHWSA-N 1 1 198.266 0.012 10 30 ACEEMO OCC[C@@H]1CC[N@@H+](CCC[C@@H]2CO2)C1 308529867 573253349 /nfs/dbraw/zinc/25/33/49/573253349.db2.gz QHONCYSZHQNSIW-WDEREUQCSA-N 1 1 199.294 0.870 10 30 ACEEMO CN(C)CC[N@@H+](C)CCC[C@@H]1CO1 308328334 573253370 /nfs/dbraw/zinc/25/33/70/573253370.db2.gz IMUCASHLXZGKJX-SNVBAGLBSA-N 1 1 186.299 0.659 10 30 ACEEMO CN(CCC[C@@H]1CO1)CC[NH+](C)C 308328334 573253374 /nfs/dbraw/zinc/25/33/74/573253374.db2.gz IMUCASHLXZGKJX-SNVBAGLBSA-N 1 1 186.299 0.659 10 30 ACEEMO OCC[C@H]1CC[N@@H+](CCC[C@@H]2CO2)C1 308529852 573253636 /nfs/dbraw/zinc/25/36/36/573253636.db2.gz QHONCYSZHQNSIW-GHMZBOCLSA-N 1 1 199.294 0.870 10 30 ACEEMO O=CC#CC[NH+]1CCCCC1 258250898 573254184 /nfs/dbraw/zinc/25/41/84/573254184.db2.gz QPXQNWDYLWEGAW-UHFFFAOYSA-N 1 1 151.209 0.675 10 30 ACEEMO CC(CO)(CO)[NH2+][C@H]1CCC[C@H]1C#N 129194967 573254485 /nfs/dbraw/zinc/25/44/85/573254485.db2.gz JCTNEVSGTNTVRE-IUCAKERBSA-N 1 1 198.266 0.012 10 30 ACEEMO OCC[C@H]1CC[N@@H+](CCC[C@H]2CO2)C1 308529855 573255142 /nfs/dbraw/zinc/25/51/42/573255142.db2.gz QHONCYSZHQNSIW-MNOVXSKESA-N 1 1 199.294 0.870 10 30 ACEEMO CC(CO)(CO)[NH2+][C@@H]1CCC[C@@H]1C#N 129194285 573255987 /nfs/dbraw/zinc/25/59/87/573255987.db2.gz JCTNEVSGTNTVRE-RKDXNWHRSA-N 1 1 198.266 0.012 10 30 ACEEMO CO[C@]1(CC=O)CC[N@H+](C2CC2)C1 257980528 573257571 /nfs/dbraw/zinc/25/75/71/573257571.db2.gz ZOIYWZUITAMBNH-JTQLQIEISA-N 1 1 183.251 0.829 10 30 ACEEMO CC[N@@H+](CCCO)CCC[C@H]1CO1 308329733 573259568 /nfs/dbraw/zinc/25/95/68/573259568.db2.gz JVPFDYLGOQXENV-JTQLQIEISA-N 1 1 187.283 0.870 10 30 ACEEMO C[C@@H](CC#N)N(C)CCC[C@H](O)C[NH3+] 308530956 573260032 /nfs/dbraw/zinc/26/00/32/573260032.db2.gz QODDITDZOITETD-UWVGGRQHSA-N 1 1 199.298 0.320 10 30 ACEEMO C[N@H+]1CC[C@H](C(=O)C2(C#N)CC2)C1 259061386 573260114 /nfs/dbraw/zinc/26/01/14/573260114.db2.gz CSWTYFKXYDAZOF-QMMMGPOBSA-N 1 1 178.235 0.811 10 30 ACEEMO C#C[C@@H](N[C@H](C)C1C[NH2+]C1)C(C)C 686244030 573260213 /nfs/dbraw/zinc/26/02/13/573260213.db2.gz YHBGAMUUESKFCS-MWLCHTKSSA-N 1 1 180.295 0.842 10 30 ACEEMO C#C[C@@H](N[C@@H](C)C1C[NH2+]C1)C(C)C 686244024 573260440 /nfs/dbraw/zinc/26/04/40/573260440.db2.gz YHBGAMUUESKFCS-GXSJLCMTSA-N 1 1 180.295 0.842 10 30 ACEEMO CC(C)[N@H+]1CCC[C@H]1C#CCO 258264496 573261636 /nfs/dbraw/zinc/26/16/36/573261636.db2.gz RKTOSNIKNBVLMD-JTQLQIEISA-N 1 1 167.252 0.855 10 30 ACEEMO CNc1cc(NCCS)nc[nH+]1 258614282 573261672 /nfs/dbraw/zinc/26/16/72/573261672.db2.gz IUUQQWSSYHEIOM-UHFFFAOYSA-N 1 1 184.268 0.860 10 30 ACEEMO CNc1cc(NCCS)[nH+]cn1 258614282 573261680 /nfs/dbraw/zinc/26/16/80/573261680.db2.gz IUUQQWSSYHEIOM-UHFFFAOYSA-N 1 1 184.268 0.860 10 30 ACEEMO C#CC[C@H](C)[NH2+]C[C@@H](O)CN(C)CC 308530917 573262025 /nfs/dbraw/zinc/26/20/25/573262025.db2.gz QNJMELOCXQTACA-WDEREUQCSA-N 1 1 198.310 0.300 10 30 ACEEMO C[C@H](CC#N)N(C)CCC[C@H](O)C[NH3+] 308530960 573262381 /nfs/dbraw/zinc/26/23/81/573262381.db2.gz QODDITDZOITETD-ZJUUUORDSA-N 1 1 199.298 0.320 10 30 ACEEMO CC(C)[N@H+]1CCC[C@@H]1C#CCO 258264501 573262355 /nfs/dbraw/zinc/26/23/55/573262355.db2.gz RKTOSNIKNBVLMD-SNVBAGLBSA-N 1 1 167.252 0.855 10 30 ACEEMO C#C[C@H](N[C@H](C)C1C[NH2+]C1)C(C)C 686244029 573263268 /nfs/dbraw/zinc/26/32/68/573263268.db2.gz YHBGAMUUESKFCS-KOLCDFICSA-N 1 1 180.295 0.842 10 30 ACEEMO C#CC[C@@H](C)[NH2+]C[C@H](O)CN(C)CC 308530913 573263513 /nfs/dbraw/zinc/26/35/13/573263513.db2.gz QNJMELOCXQTACA-MNOVXSKESA-N 1 1 198.310 0.300 10 30 ACEEMO C=CC[C@H](C)[C@@H](NN)[C@H]1CC[N@@H+](C)C1 715749550 573264051 /nfs/dbraw/zinc/26/40/51/573264051.db2.gz OMWSLVVCFJGOMO-GARJFASQSA-N 1 1 197.326 0.982 10 30 ACEEMO CC(C)[N@H+]1CC[C@H](C#CC[NH3+])C1 258267001 573265334 /nfs/dbraw/zinc/26/53/34/573265334.db2.gz RQQLEFZIXQNKJH-JTQLQIEISA-N 1 1 166.268 0.679 10 30 ACEEMO NC(=S)N/N=C1/CC[N@H+]2CCC[C@@H]12 116323896 573265354 /nfs/dbraw/zinc/26/53/54/573265354.db2.gz BRZBUMUCZBPCAW-LOBLAWFCSA-N 1 1 198.295 0.044 10 30 ACEEMO C[N@H+](C/C=C\CS)CCO 211627633 573266244 /nfs/dbraw/zinc/26/62/44/573266244.db2.gz QTZQKSYGBCTXQQ-IHWYPQMZSA-N 1 1 161.270 0.397 10 30 ACEEMO CC(C)[N@H+]1CC[C@@H](C#CC[NH3+])C1 258267006 573266362 /nfs/dbraw/zinc/26/63/62/573266362.db2.gz RQQLEFZIXQNKJH-SNVBAGLBSA-N 1 1 166.268 0.679 10 30 ACEEMO C[N@H+]1CC[C@@H](C2(S)COC2)C1 259398153 573266764 /nfs/dbraw/zinc/26/67/64/573266764.db2.gz XCVJTABMFZEGIS-SSDOTTSWSA-N 1 1 173.281 0.637 10 30 ACEEMO C[N@H+]1CC[C@H](C2(S)COC2)C1 259398156 573267133 /nfs/dbraw/zinc/26/71/33/573267133.db2.gz XCVJTABMFZEGIS-ZETCQYMHSA-N 1 1 173.281 0.637 10 30 ACEEMO NC(=S)N/N=C1/CC[N@H+]2CCC[C@H]12 116323892 573267204 /nfs/dbraw/zinc/26/72/04/573267204.db2.gz BRZBUMUCZBPCAW-LWYMYGMPSA-N 1 1 198.295 0.044 10 30 ACEEMO C[N@H+]1CC[C@@H](SCC#N)C1 259062893 573268168 /nfs/dbraw/zinc/26/81/68/573268168.db2.gz MRRZLPYMLRQSMW-SSDOTTSWSA-N 1 1 156.254 0.947 10 30 ACEEMO C=CC[C@H](C)[C@H](NN)[C@H]1CC[N@@H+](C)C1 715749549 573268198 /nfs/dbraw/zinc/26/81/98/573268198.db2.gz OMWSLVVCFJGOMO-DCAQKATOSA-N 1 1 197.326 0.982 10 30 ACEEMO C=CCCc1nnc([C@H]([NH3+])[C@@H](C)O)o1 238426252 573269152 /nfs/dbraw/zinc/26/91/52/573269152.db2.gz UVZPBHRQCDKDEX-HTRCEHHLSA-N 1 1 197.238 0.569 10 30 ACEEMO C=CC[C@H](C)[C@@H](NN)[C@@H]1CC[N@@H+](C)C1 715749552 573268305 /nfs/dbraw/zinc/26/83/05/573268305.db2.gz OMWSLVVCFJGOMO-HBNTYKKESA-N 1 1 197.326 0.982 10 30 ACEEMO CO[C@@H]1CC[C@@H](C=O)[N@@H+](C)[C@@H]1C 238327107 573268355 /nfs/dbraw/zinc/26/83/55/573268355.db2.gz LGSBFTFGWJAZAP-HRDYMLBCSA-N 1 1 171.240 0.683 10 30 ACEEMO C[N@H+]1CC[C@H](SCC#N)C1 259062894 573268623 /nfs/dbraw/zinc/26/86/23/573268623.db2.gz MRRZLPYMLRQSMW-ZETCQYMHSA-N 1 1 156.254 0.947 10 30 ACEEMO CC[N@H+](CCSC)C/C(N)=N/O 129247370 573269356 /nfs/dbraw/zinc/26/93/56/573269356.db2.gz HOFILHDNQSZKRL-UHFFFAOYSA-N 1 1 191.300 0.418 10 30 ACEEMO CC[N@@H+](CCSC)C/C(N)=N/O 129247370 573269364 /nfs/dbraw/zinc/26/93/64/573269364.db2.gz HOFILHDNQSZKRL-UHFFFAOYSA-N 1 1 191.300 0.418 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)C=C 238329735 573269550 /nfs/dbraw/zinc/26/95/50/573269550.db2.gz OHXRCLHMZBLBHT-MRVPVSSYSA-N 1 1 141.214 0.651 10 30 ACEEMO C=C(C[NH3+])[C@@H]1CCCC[N@@H+]1C 258273893 573269571 /nfs/dbraw/zinc/26/95/71/573269571.db2.gz SDSYZBWRUSUDOK-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO OC[C@H]1CC[N@@H+](CCC[C@@H]2CO2)C1 308338702 573269833 /nfs/dbraw/zinc/26/98/33/573269833.db2.gz PPFIULZDSMWWLI-VHSXEESVSA-N 1 1 185.267 0.480 10 30 ACEEMO C=CCOCCC[N@H+](C)C[C@H](C)O 308377431 573269871 /nfs/dbraw/zinc/26/98/71/573269871.db2.gz OLOMMMVGXPZEDW-JTQLQIEISA-N 1 1 187.283 0.892 10 30 ACEEMO CSCCC[N@H+](C)C/C(N)=N/O 129246108 573272684 /nfs/dbraw/zinc/27/26/84/573272684.db2.gz AWRJAKFRONUPDA-UHFFFAOYSA-N 1 1 191.300 0.418 10 30 ACEEMO CSCCC[N@@H+](C)C/C(N)=N/O 129246108 573272691 /nfs/dbraw/zinc/27/26/91/573272691.db2.gz AWRJAKFRONUPDA-UHFFFAOYSA-N 1 1 191.300 0.418 10 30 ACEEMO COC[C@@H](C)C[N@H+](C)C[C@](C)(N)C#N 308535678 573272475 /nfs/dbraw/zinc/27/24/75/573272475.db2.gz SMPHGTJHUIPPAF-VHSXEESVSA-N 1 1 199.298 0.442 10 30 ACEEMO COC(=O)C#CC[C@@H]1CC[N@@H+](C)C1 258271505 573272781 /nfs/dbraw/zinc/27/27/81/573272781.db2.gz SANPGSRFBFGFHP-SECBINFHSA-N 1 1 181.235 0.505 10 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GZWAQQPZVXZXGQ-SECBINFHSA-N 1 1 167.256 0.630 10 30 ACEEMO CC(C)CN[C@@]1(C#N)CCC[NH2+]C1 86161434 573278264 /nfs/dbraw/zinc/27/82/64/573278264.db2.gz JGNOQCRTQXOBOS-SNVBAGLBSA-N 1 1 181.283 0.878 10 30 ACEEMO N#C[C@]1(NC2CC2)CCC[NH2+]C1 86161406 573278456 /nfs/dbraw/zinc/27/84/56/573278456.db2.gz AHGJYOYRCLSUNM-SECBINFHSA-N 1 1 165.240 0.384 10 30 ACEEMO CC[N@@H+](CC=O)C(C)C 105789409 573279731 /nfs/dbraw/zinc/27/97/31/573279731.db2.gz GRUWJUGZPFHTEY-UHFFFAOYSA-N 1 1 129.203 0.916 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@H](O)C=O 116393840 573280245 /nfs/dbraw/zinc/28/02/45/573280245.db2.gz COYAOZULIIMQRA-ZCFIWIBFSA-N 1 1 166.180 0.205 10 30 ACEEMO C[NH2+]Cc1ncccc1C#N 238332804 573280678 /nfs/dbraw/zinc/28/06/78/573280678.db2.gz FYEUBKHDOCGNIL-UHFFFAOYSA-N 1 1 147.181 0.673 10 30 ACEEMO CCC[N@@H+](C)CC=O 105789427 573282625 /nfs/dbraw/zinc/28/26/25/573282625.db2.gz XSJAWDMBKDEPJS-UHFFFAOYSA-N 1 1 115.176 0.527 10 30 ACEEMO CC(C)C(=O)NCC[NH2+][C@H](C)CC#N 308538437 573282854 /nfs/dbraw/zinc/28/28/54/573282854.db2.gz UBDBZCGSPGFIPJ-SECBINFHSA-N 1 1 197.282 0.650 10 30 ACEEMO CC[C@H](C)[N@@H+](C)CC=O 105789436 573283012 /nfs/dbraw/zinc/28/30/12/573283012.db2.gz TXQJVINFLYMSEL-ZETCQYMHSA-N 1 1 129.203 0.916 10 30 ACEEMO CC(C)C(=O)NCC[NH2+][C@@H](C)CC#N 308538439 573283062 /nfs/dbraw/zinc/28/30/62/573283062.db2.gz UBDBZCGSPGFIPJ-VIFPVBQESA-N 1 1 197.282 0.650 10 30 ACEEMO Cc1[nH+]ccn1-c1cc(C#N)ncn1 306235315 573284265 /nfs/dbraw/zinc/28/42/65/573284265.db2.gz GERCXZNPBHDNNU-UHFFFAOYSA-N 1 1 185.190 0.842 10 30 ACEEMO C=CC[N@H+]1CC[C@@](CO)(N(C)C)C1 259403363 573285656 /nfs/dbraw/zinc/28/56/56/573285656.db2.gz RQDMSSDKLKBHTB-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C=CC[N@@H+]1CC[C@@](CO)(N(C)C)C1 259403363 573285660 /nfs/dbraw/zinc/28/56/60/573285660.db2.gz RQDMSSDKLKBHTB-SNVBAGLBSA-N 1 1 184.283 0.171 10 30 ACEEMO C[C@@H]([NH+](C)C)C1(C#N)COC1 259402494 573285862 /nfs/dbraw/zinc/28/58/62/573285862.db2.gz HIZQTMYUKLLZEY-SSDOTTSWSA-N 1 1 154.213 0.477 10 30 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/nfs/dbraw/zinc/34/50/90/573345090.db2.gz VFWKEVXRKLGDFR-SECBINFHSA-N 1 1 155.241 0.877 10 30 ACEEMO C=C(CO)[C@H]1CCC[N@H+](C)C1 258307885 573345295 /nfs/dbraw/zinc/34/52/95/573345295.db2.gz VFWKEVXRKLGDFR-VIFPVBQESA-N 1 1 155.241 0.877 10 30 ACEEMO C[N@H+]1CC[C@H](CC=O)C1 107114725 573345547 /nfs/dbraw/zinc/34/55/47/573345547.db2.gz NOZVWGYUAJTZIS-SSDOTTSWSA-N 1 1 127.187 0.527 10 30 ACEEMO C[NH2+][C@@H](CO)c1ccc(C#N)cc1O 238365506 573350863 /nfs/dbraw/zinc/35/08/63/573350863.db2.gz GVKFPKXVBXETIW-VIFPVBQESA-N 1 1 192.218 0.517 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1C[C@@H](CO)OC[C@@H]1C 221210606 573351453 /nfs/dbraw/zinc/35/14/53/573351453.db2.gz CTEVHDTZMATXLJ-UTLUCORTSA-N 1 1 185.267 0.643 10 30 ACEEMO C=C[C@@H](C)[N@H+]1C[C@@H](CO)OC[C@@H]1C 221210606 573351456 /nfs/dbraw/zinc/35/14/56/573351456.db2.gz CTEVHDTZMATXLJ-UTLUCORTSA-N 1 1 185.267 0.643 10 30 ACEEMO C#CC[N@H+](CCC1(O)CC1)C1CC1 308357132 573352556 /nfs/dbraw/zinc/35/25/56/573352556.db2.gz BSXPNFYUQBVTHI-UHFFFAOYSA-N 1 1 179.263 0.999 10 30 ACEEMO C[N@H+]1CC[C@H](CC#CCO)C1 258312140 573359824 /nfs/dbraw/zinc/35/98/24/573359824.db2.gz VLTMQPHJJXOUCM-VIFPVBQESA-N 1 1 153.225 0.324 10 30 ACEEMO C[C@H](C#N)OCC[NH2+]CCCN(C)C 308562815 573359840 /nfs/dbraw/zinc/35/98/40/573359840.db2.gz XAKXTVBFWNGBMZ-SNVBAGLBSA-N 1 1 199.298 0.456 10 30 ACEEMO C[C@H](C#N)OCCNCCC[NH+](C)C 308562815 573359846 /nfs/dbraw/zinc/35/98/46/573359846.db2.gz XAKXTVBFWNGBMZ-SNVBAGLBSA-N 1 1 199.298 0.456 10 30 ACEEMO C[N@H+]1CCC(C#CC=O)C1 258299618 573360445 /nfs/dbraw/zinc/36/04/45/573360445.db2.gz UPEIIXFYLWMDBB-QMMMGPOBSA-N 1 1 137.182 0.140 10 30 ACEEMO C[N@H+]1CCC(C#CC=O)C1 258299616 573360496 /nfs/dbraw/zinc/36/04/96/573360496.db2.gz UPEIIXFYLWMDBB-MRVPVSSYSA-N 1 1 137.182 0.140 10 30 ACEEMO C[C@H](C#N)C[NH2+]CCNC(=O)N(C)C 132983108 573362853 /nfs/dbraw/zinc/36/28/53/573362853.db2.gz QVMOMZVWMWXKAP-MRVPVSSYSA-N 1 1 198.270 0.007 10 30 ACEEMO CNC(=O)[C@H](C)[NH2+][C@H](C)[C@H](C)C#N 308369318 573362393 /nfs/dbraw/zinc/36/23/93/573362393.db2.gz PNAJIKHKHGNTGE-PRJMDXOYSA-N 1 1 183.255 0.259 10 30 ACEEMO COC[C@H]([NH3+])c1ccc(C#N)cc1O 238361234 573362848 /nfs/dbraw/zinc/36/28/48/573362848.db2.gz BWDXRWGPKRDOFB-VIFPVBQESA-N 1 1 192.218 0.910 10 30 ACEEMO CNC(=O)[C@H](C)[NH2+][C@@H](C)[C@H](C)C#N 308369315 573366784 /nfs/dbraw/zinc/36/67/84/573366784.db2.gz PNAJIKHKHGNTGE-CSMHCCOUSA-N 1 1 183.255 0.259 10 30 ACEEMO CCC[C@H](C#N)[C@]1(O)CC[N@@H+](C)C1 86326654 573366883 /nfs/dbraw/zinc/36/68/83/573366883.db2.gz WEELDQOKFRHIAH-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO CCC[C@@H](C#N)[C@]1(O)CC[N@@H+](C)C1 86326651 573366936 /nfs/dbraw/zinc/36/69/36/573366936.db2.gz WEELDQOKFRHIAH-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO CCC[C@H](C#N)[C@@]1(O)CC[N@@H+](C)C1 86326668 573367236 /nfs/dbraw/zinc/36/72/36/573367236.db2.gz WEELDQOKFRHIAH-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CCC[C@@H](C#N)[C@@]1(O)CC[N@@H+](C)C1 86326665 573367432 /nfs/dbraw/zinc/36/74/32/573367432.db2.gz WEELDQOKFRHIAH-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO COC(=O)[C@@H]([NH3+])[C@@H](S)C(C)C 238370389 573367899 /nfs/dbraw/zinc/36/78/99/573367899.db2.gz CCEJZTQGFZAMQY-WDSKDSINSA-N 1 1 177.269 0.441 10 30 ACEEMO Cc1[nH+]ccn1CCN(C)CC=O 714682427 573367961 /nfs/dbraw/zinc/36/79/61/573367961.db2.gz RRFXNEIQZYQELL-UHFFFAOYSA-N 1 1 181.239 0.322 10 30 ACEEMO CC[N@H+]1CCC[C@H](C#CC=O)C1 258321923 573368078 /nfs/dbraw/zinc/36/80/78/573368078.db2.gz WGCKKLYKALRXPH-SNVBAGLBSA-N 1 1 165.236 0.921 10 30 ACEEMO O=CC[NH+]1CCC2(CC1)OCCO2 107130933 573371759 /nfs/dbraw/zinc/37/17/59/573371759.db2.gz VMYZWLPFRFPFAU-UHFFFAOYSA-N 1 1 185.223 0.024 10 30 ACEEMO CC[N@H+]1CCCC[C@H]1C#CCO 258323744 573371926 /nfs/dbraw/zinc/37/19/26/573371926.db2.gz WHYLBQFTVPUERU-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO CC[N@H+]1CCCC[C@@H]1C#CCO 258323747 573372025 /nfs/dbraw/zinc/37/20/25/573372025.db2.gz WHYLBQFTVPUERU-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C=C[C@H](C)[C@@H]1[NH2+]CCCOC1=O 238371850 573372510 /nfs/dbraw/zinc/37/25/10/573372510.db2.gz AMMNLQHXOOFUOJ-YUMQZZPRSA-N 1 1 169.224 0.714 10 30 ACEEMO C#CCCC[N@H+](CC(N)=O)C1CC1 308366647 573372603 /nfs/dbraw/zinc/37/26/03/573372603.db2.gz IAWAGYKJVRXDBS-UHFFFAOYSA-N 1 1 180.251 0.350 10 30 ACEEMO C=C(C)C[N@H+](C)C[C@H](O)C(=O)OC 308376944 573375489 /nfs/dbraw/zinc/37/54/89/573375489.db2.gz STVKREZACFTPES-QMMMGPOBSA-N 1 1 187.239 0.028 10 30 ACEEMO C[N@H+]1CC[C@@H](C[C@@H](F)C=O)C1 258641110 573375664 /nfs/dbraw/zinc/37/56/64/573375664.db2.gz YSABJEQMWATRFF-JGVFFNPUSA-N 1 1 159.204 0.865 10 30 ACEEMO COCC[C@@H](C)[N@@H+](C)C/C(N)=N/O 162374322 573381677 /nfs/dbraw/zinc/38/16/77/573381677.db2.gz TUDWAPPHZHRGAW-SSDOTTSWSA-N 1 1 189.259 0.090 10 30 ACEEMO COC(=O)C12CC[C@]([NH3+])(C#N)C(C1)C2 238375780 573385112 /nfs/dbraw/zinc/38/51/12/573385112.db2.gz VADCFEPWWVZPJI-GDRRJGKNSA-N 1 1 194.234 0.571 10 30 ACEEMO Cc1[nH+]cc2n1C[C@H](C=O)CC2 107160318 573386993 /nfs/dbraw/zinc/38/69/93/573386993.db2.gz WMMNAYOLZCJKDA-MRVPVSSYSA-N 1 1 164.208 0.953 10 30 ACEEMO Cc1[nH+]cc2n1CC[C@@H](C=O)C2 107160334 573387706 /nfs/dbraw/zinc/38/77/06/573387706.db2.gz JSSONMRPEWOCEI-MRVPVSSYSA-N 1 1 164.208 0.953 10 30 ACEEMO C#CCC[NH2+]C1(CN)CC1 236208807 573388185 /nfs/dbraw/zinc/38/81/85/573388185.db2.gz FMBYIIBUJXRAEZ-UHFFFAOYSA-N 1 1 138.214 0.091 10 30 ACEEMO C[C@H]1C[N@@H+](C)CCN1CCCS 235580750 573394688 /nfs/dbraw/zinc/39/46/88/573394688.db2.gz LBZSWLXCASFSSP-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C=CC[NH2+][C@@]1(CN)CCO[C@@H]1C 133254366 573390874 /nfs/dbraw/zinc/39/08/74/573390874.db2.gz VNYCXAODWURPMI-RKDXNWHRSA-N 1 1 170.256 0.268 10 30 ACEEMO Cc1[nH+]cc2n1CC[C@H](C=O)C2 107160331 573391162 /nfs/dbraw/zinc/39/11/62/573391162.db2.gz JSSONMRPEWOCEI-QMMMGPOBSA-N 1 1 164.208 0.953 10 30 ACEEMO C[C@H]1C[N@@H+](C)CCCN1C(=O)CC#N 235584503 573391377 /nfs/dbraw/zinc/39/13/77/573391377.db2.gz VXYIDNLZJFPTEL-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO C#CCCC[N@H+]1C[C@H](C)[C@@H](N)C1 235583748 573391544 /nfs/dbraw/zinc/39/15/44/573391544.db2.gz IFCHXWFEEDEZPG-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCCC[N@@H+]1C[C@H](C)[C@@H](N)C1 235583748 573391549 /nfs/dbraw/zinc/39/15/49/573391549.db2.gz IFCHXWFEEDEZPG-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCCCN1C[C@H](C)[C@@H]([NH3+])C1 235583748 573391556 /nfs/dbraw/zinc/39/15/56/573391556.db2.gz IFCHXWFEEDEZPG-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO [NH3+][C@H](C=O)c1ccc2[nH]cnc2c1 259094320 573393127 /nfs/dbraw/zinc/39/31/27/573393127.db2.gz APFDMKGQDGTZRC-SSDOTTSWSA-N 1 1 175.191 0.762 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@]2(C)CO2)C1 259438567 573393144 /nfs/dbraw/zinc/39/31/44/573393144.db2.gz VAVHGSOTWWPHRX-JGVFFNPUSA-N 1 1 141.214 0.727 10 30 ACEEMO C[C@H]1C[N@H+](C)CCN1CCCS 235580750 573394686 /nfs/dbraw/zinc/39/46/86/573394686.db2.gz LBZSWLXCASFSSP-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@H]1CN(C)CC[N@H+]1CCCS 235580750 573394681 /nfs/dbraw/zinc/39/46/81/573394681.db2.gz LBZSWLXCASFSSP-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@]2(C)CO2)C1 259438569 573394735 /nfs/dbraw/zinc/39/47/35/573394735.db2.gz VAVHGSOTWWPHRX-SFYZADRCSA-N 1 1 141.214 0.727 10 30 ACEEMO CCn1nc(C#N)c2c1CC[NH2+]C2 257810000 573400888 /nfs/dbraw/zinc/40/08/88/573400888.db2.gz ADPRYPBKJGFSNW-UHFFFAOYSA-N 1 1 176.223 0.420 10 30 ACEEMO C[C@H](CC#N)[NH2+]CCCc1nc[nH]n1 308572305 573401993 /nfs/dbraw/zinc/40/19/93/573401993.db2.gz KYUOXIPWGSHVBC-MRVPVSSYSA-N 1 1 193.254 0.629 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)C(C)(C)CO 133446684 573402548 /nfs/dbraw/zinc/40/25/48/573402548.db2.gz BSMVOOLXHCRIIE-MRVPVSSYSA-N 1 1 170.256 0.849 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)C(C)(C)CO 133446888 573403108 /nfs/dbraw/zinc/40/31/08/573403108.db2.gz BSMVOOLXHCRIIE-QMMMGPOBSA-N 1 1 170.256 0.849 10 30 ACEEMO CCOC(=O)NCC[NH2+][C@H](C)CC#N 308575716 573403204 /nfs/dbraw/zinc/40/32/04/573403204.db2.gz DJAAWFIOBGMRSL-MRVPVSSYSA-N 1 1 199.254 0.624 10 30 ACEEMO C[C@@H]1C[C@@H](C#N)C[N@H+]1C 107217143 573407371 /nfs/dbraw/zinc/40/73/71/573407371.db2.gz YWVFTEURDJEHGL-RQJHMYQMSA-N 1 1 124.187 0.850 10 30 ACEEMO [NH3+][C@H](C=O)c1ccc2c(c1)OCCO2 259441980 573407514 /nfs/dbraw/zinc/40/75/14/573407514.db2.gz PZZMIKFYYGHXMS-MRVPVSSYSA-N 1 1 193.202 0.657 10 30 ACEEMO [NH3+][C@@H](C=O)c1ccc2c(c1)OCCO2 259441983 573408452 /nfs/dbraw/zinc/40/84/52/573408452.db2.gz PZZMIKFYYGHXMS-QMMMGPOBSA-N 1 1 193.202 0.657 10 30 ACEEMO C[C@@H]1[C@@H](C#N)CC[N@H+]1C 107217130 573408532 /nfs/dbraw/zinc/40/85/32/573408532.db2.gz FLUVXWXDSGAFDI-RNFRBKRXSA-N 1 1 124.187 0.850 10 30 ACEEMO C[C@H]1OCC[C@H]1[N@@H+](C)CCC=O 133524060 573410991 /nfs/dbraw/zinc/41/09/91/573410991.db2.gz AZKGIDREDXZZQG-RKDXNWHRSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@@H]1[C@H](C#N)CC[N@H+]1C 107217122 573411301 /nfs/dbraw/zinc/41/13/01/573411301.db2.gz FLUVXWXDSGAFDI-RQJHMYQMSA-N 1 1 124.187 0.850 10 30 ACEEMO C[C@H]1C[C@@H](C#N)C[N@H+]1C 107217146 573411424 /nfs/dbraw/zinc/41/14/24/573411424.db2.gz YWVFTEURDJEHGL-BQBZGAKWSA-N 1 1 124.187 0.850 10 30 ACEEMO C[C@H]1C[C@H](C#N)C[N@H+]1C 107217140 573411691 /nfs/dbraw/zinc/41/16/91/573411691.db2.gz YWVFTEURDJEHGL-NKWVEPMBSA-N 1 1 124.187 0.850 10 30 ACEEMO C[N@@H+]1C[C@@H](C#N)[C@@H](O)C1(C)C 107219710 573414524 /nfs/dbraw/zinc/41/45/24/573414524.db2.gz NGFCHSSSXUENQU-RNFRBKRXSA-N 1 1 154.213 0.211 10 30 ACEEMO C[N@H+]1C[C@@H](C#N)[C@@H](O)C1(C)C 107219710 573414527 /nfs/dbraw/zinc/41/45/27/573414527.db2.gz NGFCHSSSXUENQU-RNFRBKRXSA-N 1 1 154.213 0.211 10 30 ACEEMO N#CC[C@H]([NH3+])[C@H](O)c1ccc(O)cc1 259610975 573413470 /nfs/dbraw/zinc/41/34/70/573413470.db2.gz GTKJKHUUIDAEKD-VHSXEESVSA-N 1 1 192.218 0.667 10 30 ACEEMO C[C@@H]1OCC[C@@H]1[N@@H+](C)CCC=O 133524706 573413484 /nfs/dbraw/zinc/41/34/84/573413484.db2.gz AZKGIDREDXZZQG-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO C[N@@H+](CCC=O)C(C)(C)CO 133538369 573414601 /nfs/dbraw/zinc/41/46/01/573414601.db2.gz ALQPMLZXRACVSO-UHFFFAOYSA-N 1 1 159.229 0.278 10 30 ACEEMO COCCC[NH2+][C@H]1CCO[C@@H]1C#N 308386887 573414192 /nfs/dbraw/zinc/41/41/92/573414192.db2.gz XKVYYIJASQXCMM-DTWKUNHWSA-N 1 1 184.239 0.294 10 30 ACEEMO C[N@@H+]1C[C@@H](C#N)[C@H](O)C1(C)C 107219714 573415294 /nfs/dbraw/zinc/41/52/94/573415294.db2.gz NGFCHSSSXUENQU-RQJHMYQMSA-N 1 1 154.213 0.211 10 30 ACEEMO C[N@H+]1C[C@@H](C#N)[C@H](O)C1(C)C 107219714 573415297 /nfs/dbraw/zinc/41/52/97/573415297.db2.gz NGFCHSSSXUENQU-RQJHMYQMSA-N 1 1 154.213 0.211 10 30 ACEEMO CC(C)[N@@H+]1C[C@@H](O)[C@H](C#N)C1 107219728 573415442 /nfs/dbraw/zinc/41/54/42/573415442.db2.gz JONHGODYYBBVOU-HTQZYQBOSA-N 1 1 154.213 0.211 10 30 ACEEMO CC(C)[N@H+]1C[C@@H](O)[C@H](C#N)C1 107219728 573415444 /nfs/dbraw/zinc/41/54/44/573415444.db2.gz JONHGODYYBBVOU-HTQZYQBOSA-N 1 1 154.213 0.211 10 30 ACEEMO CC(C)[N@@H+]1C[C@@H](O)[C@@H](C#N)C1 107219724 573416029 /nfs/dbraw/zinc/41/60/29/573416029.db2.gz JONHGODYYBBVOU-JGVFFNPUSA-N 1 1 154.213 0.211 10 30 ACEEMO CC(C)[N@H+]1C[C@@H](O)[C@@H](C#N)C1 107219724 573416032 /nfs/dbraw/zinc/41/60/32/573416032.db2.gz JONHGODYYBBVOU-JGVFFNPUSA-N 1 1 154.213 0.211 10 30 ACEEMO COCCC[NH2+][C@H]1CCO[C@H]1C#N 308386889 573417256 /nfs/dbraw/zinc/41/72/56/573417256.db2.gz XKVYYIJASQXCMM-IUCAKERBSA-N 1 1 184.239 0.294 10 30 ACEEMO C[N@@H+]1C[C@H](C#N)[C@H](O)C1(C)C 107219720 573420089 /nfs/dbraw/zinc/42/00/89/573420089.db2.gz NGFCHSSSXUENQU-BQBZGAKWSA-N 1 1 154.213 0.211 10 30 ACEEMO C[N@H+]1C[C@H](C#N)[C@H](O)C1(C)C 107219720 573420094 /nfs/dbraw/zinc/42/00/94/573420094.db2.gz NGFCHSSSXUENQU-BQBZGAKWSA-N 1 1 154.213 0.211 10 30 ACEEMO CN[C@H](S)[C@@H]1CCC[N@@H+](C)C1 259443862 573422801 /nfs/dbraw/zinc/42/28/01/573422801.db2.gz OPJVBZUKDBRTLM-HTQZYQBOSA-N 1 1 174.313 0.804 10 30 ACEEMO CN[C@@H](S)[C@H]1CCC[N@@H+](C)C1 259443878 573422330 /nfs/dbraw/zinc/42/23/30/573422330.db2.gz OPJVBZUKDBRTLM-YUMQZZPRSA-N 1 1 174.313 0.804 10 30 ACEEMO C[C@@H]1[C@@H](O)[C@H](C#N)C[N@@H+]1C1CC1 107221927 573422374 /nfs/dbraw/zinc/42/23/74/573422374.db2.gz CLIHGAHRBRDJBA-ZXFLCMHBSA-N 1 1 166.224 0.354 10 30 ACEEMO C[C@@H]1[C@@H](O)[C@H](C#N)C[N@H+]1C1CC1 107221927 573422378 /nfs/dbraw/zinc/42/23/78/573422378.db2.gz CLIHGAHRBRDJBA-ZXFLCMHBSA-N 1 1 166.224 0.354 10 30 ACEEMO N#C[C@H]1CC[N@@H+](C2CC2)C[C@H]1O 107221932 573422685 /nfs/dbraw/zinc/42/26/85/573422685.db2.gz LKQCBOWKOZOCQS-VXNVDRBHSA-N 1 1 166.224 0.355 10 30 ACEEMO N#C[C@@H]1CC[N@@H+](C2CC2)C[C@H]1O 107221935 573425685 /nfs/dbraw/zinc/42/56/85/573425685.db2.gz LKQCBOWKOZOCQS-IONNQARKSA-N 1 1 166.224 0.355 10 30 ACEEMO CC(C)[N@H+]1CC[C@H](C#N)[C@H](O)C1 107223515 573427990 /nfs/dbraw/zinc/42/79/90/573427990.db2.gz MZOCIMAOTNMNOY-RKDXNWHRSA-N 1 1 168.240 0.601 10 30 ACEEMO CC(C)[N@@H+]1CC[C@H](O)[C@H](C#N)C1 107223522 573428246 /nfs/dbraw/zinc/42/82/46/573428246.db2.gz JZEAAPSJTWYDFE-BDAKNGLRSA-N 1 1 168.240 0.601 10 30 ACEEMO CC(C)[N@H+]1CC[C@H](O)[C@H](C#N)C1 107223522 573428252 /nfs/dbraw/zinc/42/82/52/573428252.db2.gz JZEAAPSJTWYDFE-BDAKNGLRSA-N 1 1 168.240 0.601 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](F)C=O)C1 258649735 573428448 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10 30 ACEEMO CC(C)[N@H+]1CC[C@@H](O)[C@H](C#N)C1 107223527 573429229 /nfs/dbraw/zinc/42/92/29/573429229.db2.gz JZEAAPSJTWYDFE-RKDXNWHRSA-N 1 1 168.240 0.601 10 30 ACEEMO C[N@H+]1CC[C@@H](CC#CC=O)C1 258031383 573431874 /nfs/dbraw/zinc/43/18/74/573431874.db2.gz CBRYSUVHZPDTIA-SECBINFHSA-N 1 1 151.209 0.531 10 30 ACEEMO CC(C)=CC(=O)[C@@H]1C[N@@H+](C)CCN1C 118857922 573432456 /nfs/dbraw/zinc/43/24/56/573432456.db2.gz NAGYMVCRPFBXLE-JTQLQIEISA-N 1 1 196.294 0.768 10 30 ACEEMO CC(C)=CC(=O)[C@@H]1C[N@H+](C)CCN1C 118857922 573432464 /nfs/dbraw/zinc/43/24/64/573432464.db2.gz NAGYMVCRPFBXLE-JTQLQIEISA-N 1 1 196.294 0.768 10 30 ACEEMO CC[C@@H]1C2=NOC(=O)[C@@H]2C[N@@H+]1C 107223390 573433191 /nfs/dbraw/zinc/43/31/91/573433191.db2.gz MGHUJLWNQMUQJG-PHDIDXHHSA-N 1 1 168.196 0.239 10 30 ACEEMO CC[C@@H]1[C@H](O)[C@H](C#N)CC[N@H+]1C 107223470 573434124 /nfs/dbraw/zinc/43/41/24/573434124.db2.gz WVNIQIPASNMYMV-DJLDLDEBSA-N 1 1 168.240 0.601 10 30 ACEEMO CC[C@H]1C2=NOC(=O)[C@H]2C[N@@H+]1C 107223396 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ACEEMO C=CCN1CCC[C@@H]([N@@H+](C)CCO)C1 259451630 573439581 /nfs/dbraw/zinc/43/95/81/573439581.db2.gz WGYMMVJIVJQQFG-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=CCN1CCC[C@H]([N@@H+](C)CCO)C1 259451633 573440869 /nfs/dbraw/zinc/44/08/69/573440869.db2.gz WGYMMVJIVJQQFG-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO CO[C@@H](C=O)[C@@H]1CCC[N@@H+](C)C1 257813462 573441458 /nfs/dbraw/zinc/44/14/58/573441458.db2.gz CBBYARDOIMQRDJ-BDAKNGLRSA-N 1 1 171.240 0.542 10 30 ACEEMO C#CC[NH2+][C@@H](C)CCN(C)C 50522206 573442507 /nfs/dbraw/zinc/44/25/07/573442507.db2.gz RFWLNVGAYSWYKH-VIFPVBQESA-N 1 1 154.257 0.549 10 30 ACEEMO C#CCNC[C@H]1CC[N@H+](CC)C1 50521881 573442750 /nfs/dbraw/zinc/44/27/50/573442750.db2.gz OJQVUFLQRSXMEP-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C=CCCC[C@@H](C)[NH2+][C@@H]1CNC[C@H]1O 393520300 573442997 /nfs/dbraw/zinc/44/29/97/573442997.db2.gz OOWRAVPYMFSIJZ-GMTAPVOTSA-N 1 1 198.310 0.654 10 30 ACEEMO Nc1ccn2c(CC=O)[nH+]cc2c1 258654417 573443719 /nfs/dbraw/zinc/44/37/19/573443719.db2.gz WWKYRTHIDQXJRP-UHFFFAOYSA-N 1 1 175.191 0.658 10 30 ACEEMO C#CCNC[C@@H]1CC[N@H+](C2CC2)C1 50521928 573443944 /nfs/dbraw/zinc/44/39/44/573443944.db2.gz WTFCIFOCFJCWTQ-JTQLQIEISA-N 1 1 178.279 0.694 10 30 ACEEMO C=CC[N@@H+](CC#CC)CCO 126260306 573443976 /nfs/dbraw/zinc/44/39/76/573443976.db2.gz RCODDTBBNFGEBG-UHFFFAOYSA-N 1 1 153.225 0.490 10 30 ACEEMO C=C(CO)[C@H]1CC[N@H+](C)C1 34557330 573444001 /nfs/dbraw/zinc/44/40/01/573444001.db2.gz QXMVKBOZVXZOKE-QMMMGPOBSA-N 1 1 141.214 0.487 10 30 ACEEMO C#CC[NH2+][C@H](C)CCN(C)C 50522208 573444275 /nfs/dbraw/zinc/44/42/75/573444275.db2.gz RFWLNVGAYSWYKH-SECBINFHSA-N 1 1 154.257 0.549 10 30 ACEEMO C=CC[N@H+](CCO)CCCOCC 126260569 573444501 /nfs/dbraw/zinc/44/45/01/573444501.db2.gz WKPYNFPSUZMRPX-UHFFFAOYSA-N 1 1 187.283 0.893 10 30 ACEEMO O=CC[N@@H+]1CCCCC[C@@H]1CO 124376969 573447133 /nfs/dbraw/zinc/44/71/33/573447133.db2.gz IOICFROEAYTRMU-SECBINFHSA-N 1 1 171.240 0.422 10 30 ACEEMO O=CC[N@@H+]1CCCCC[C@H]1CO 124377180 573447532 /nfs/dbraw/zinc/44/75/32/573447532.db2.gz IOICFROEAYTRMU-VIFPVBQESA-N 1 1 171.240 0.422 10 30 ACEEMO CN1CC[C@@H]([NH+](C)C)[C@@H](C#N)C1 259611248 573450294 /nfs/dbraw/zinc/45/02/94/573450294.db2.gz HDFMXRBYFUKPRF-DTWKUNHWSA-N 1 1 167.256 0.392 10 30 ACEEMO C=CC[N@H+]1CCC[C@H](NCC#N)C1 259449949 573448130 /nfs/dbraw/zinc/44/81/30/573448130.db2.gz WBOACGCXQMJXFX-JTQLQIEISA-N 1 1 179.267 0.750 10 30 ACEEMO CC[N@H+]1CC[C@@H](CC#CC(=O)OC)C1 258350316 573451187 /nfs/dbraw/zinc/45/11/87/573451187.db2.gz YLPYDEPHONBLOD-SNVBAGLBSA-N 1 1 195.262 0.895 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1cc(C)no1 642831815 573449562 /nfs/dbraw/zinc/44/95/62/573449562.db2.gz AOHWEMKJYMFJOZ-ZETCQYMHSA-N 1 1 164.208 0.519 10 30 ACEEMO CN1CC[C@@H]([NH+](C)C)[C@H](C#N)C1 259611250 573450032 /nfs/dbraw/zinc/45/00/32/573450032.db2.gz HDFMXRBYFUKPRF-RKDXNWHRSA-N 1 1 167.256 0.392 10 30 ACEEMO CC[N@H+]1CC[C@H](CC#CC(=O)OC)C1 258350315 573450785 /nfs/dbraw/zinc/45/07/85/573450785.db2.gz YLPYDEPHONBLOD-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO C[NH+]1CCN(C/C=C\CC=O)CC1 258350291 573451059 /nfs/dbraw/zinc/45/10/59/573451059.db2.gz YKWAKOHWQDYNFC-IHWYPQMZSA-N 1 1 182.267 0.379 10 30 ACEEMO C=CC[N@H+]1CCC[C@@H](NCC#N)C1 259449950 573451266 /nfs/dbraw/zinc/45/12/66/573451266.db2.gz WBOACGCXQMJXFX-SNVBAGLBSA-N 1 1 179.267 0.750 10 30 ACEEMO C=C(CCO)C[NH+]1CCOCC1 258350329 573452767 /nfs/dbraw/zinc/45/27/67/573452767.db2.gz YMAGUDGRSZZVSC-UHFFFAOYSA-N 1 1 171.240 0.257 10 30 ACEEMO C[C@@H]1C[C@@](O)(CCC=O)C[N@H+]1C1CC1 308590381 573453025 /nfs/dbraw/zinc/45/30/25/573453025.db2.gz OJUZCLLHGAYRAD-KOLCDFICSA-N 1 1 197.278 0.953 10 30 ACEEMO C=C[C@H](CO)N[C@H]1C[N@H+](CC)C[C@H]1C 308591461 573453253 /nfs/dbraw/zinc/45/32/53/573453253.db2.gz KNAPOAZKLKWGCF-MXWKQRLJSA-N 1 1 198.310 0.463 10 30 ACEEMO C=C[C@H](CO)N[C@H]1C[N@@H+](CC)C[C@H]1C 308591461 573453258 /nfs/dbraw/zinc/45/32/58/573453258.db2.gz KNAPOAZKLKWGCF-MXWKQRLJSA-N 1 1 198.310 0.463 10 30 ACEEMO C=C[C@H](CO)N[C@H]1C[N@H+](CC)C[C@@H]1C 308591454 573454053 /nfs/dbraw/zinc/45/40/53/573454053.db2.gz KNAPOAZKLKWGCF-AXFHLTTASA-N 1 1 198.310 0.463 10 30 ACEEMO C=C[C@H](CO)N[C@H]1C[N@@H+](CC)C[C@@H]1C 308591454 573454060 /nfs/dbraw/zinc/45/40/60/573454060.db2.gz KNAPOAZKLKWGCF-AXFHLTTASA-N 1 1 198.310 0.463 10 30 ACEEMO O=C1C=CCC2=C[NH2+]CC=C12 142566610 573454272 /nfs/dbraw/zinc/45/42/72/573454272.db2.gz QCCWOPNCHRJAQH-UHFFFAOYSA-N 1 1 147.177 0.929 10 30 ACEEMO C=C(C(=O)OC)[C@H]1CC[N@@H+](C)C1 258360618 573454903 /nfs/dbraw/zinc/45/49/03/573454903.db2.gz ZFNSBBYLWYYSQJ-QMMMGPOBSA-N 1 1 169.224 0.667 10 30 ACEEMO C[C@H]1C[C@](O)(CCC=O)C[N@H+]1C1CC1 308590380 573455430 /nfs/dbraw/zinc/45/54/30/573455430.db2.gz OJUZCLLHGAYRAD-GXSJLCMTSA-N 1 1 197.278 0.953 10 30 ACEEMO C[C@H]1C[C@@](O)(CCC=O)C[N@H+]1C1CC1 308590383 573456644 /nfs/dbraw/zinc/45/66/44/573456644.db2.gz OJUZCLLHGAYRAD-ONGXEEELSA-N 1 1 197.278 0.953 10 30 ACEEMO CC#CCC[N@H+]1C[C@@H](OC)C[C@@H]1CO 308592131 573459300 /nfs/dbraw/zinc/45/93/00/573459300.db2.gz WEFLHBRIHHIIGC-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO CC[N@H+]1CCC(C#CC(=O)OC)C1 258367425 573459572 /nfs/dbraw/zinc/45/95/72/573459572.db2.gz ZWVNOHOUQKJDNM-SECBINFHSA-N 1 1 181.235 0.505 10 30 ACEEMO C#CCONC(=O)C(CC)(CC)C[NH3+] 308592141 573462331 /nfs/dbraw/zinc/46/23/31/573462331.db2.gz WENYLGYTXPAKJY-UHFFFAOYSA-N 1 1 198.266 0.433 10 30 ACEEMO C[C@H]1COCCCN1CC#CC[NH3+] 717437233 573461953 /nfs/dbraw/zinc/46/19/53/573461953.db2.gz LKDGICAVYMTQQD-JTQLQIEISA-N 1 1 182.267 0.059 10 30 ACEEMO C[C@@H]1COCCCN1CC#CC[NH3+] 717437235 573463213 /nfs/dbraw/zinc/46/32/13/573463213.db2.gz LKDGICAVYMTQQD-SNVBAGLBSA-N 1 1 182.267 0.059 10 30 ACEEMO CC[N@H+]1CCC(C#CC(=O)OC)C1 258367427 573463337 /nfs/dbraw/zinc/46/33/37/573463337.db2.gz ZWVNOHOUQKJDNM-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO Nc1cccc2c[nH+]c(CC=O)n12 258036647 573463967 /nfs/dbraw/zinc/46/39/67/573463967.db2.gz AYBLSNHSUKNIHZ-UHFFFAOYSA-N 1 1 175.191 0.658 10 30 ACEEMO N#C[C@H](CN)[C@H]1CCC[NH2+]C1 259464168 573464769 /nfs/dbraw/zinc/46/47/69/573464769.db2.gz ANSJZORPYBHFLA-YUMQZZPRSA-N 1 1 153.229 0.084 10 30 ACEEMO C=C1[C@H]2C[C@]([NH3+])(C#N)C[C@@H]12 259461292 573466340 /nfs/dbraw/zinc/46/63/40/573466340.db2.gz AAQLIBQBXOWWIJ-RNLVFQAGSA-N 1 1 134.182 0.803 10 30 ACEEMO CC[C@H](CC#N)[NH2+]C(C)(C)C(N)=O 40675003 573466870 /nfs/dbraw/zinc/46/68/70/573466870.db2.gz XDZJMYJKWYSGIM-SSDOTTSWSA-N 1 1 183.255 0.532 10 30 ACEEMO C[N@H+]1CC[C@@H](CCNCC#N)C1 258663598 573471382 /nfs/dbraw/zinc/47/13/82/573471382.db2.gz BAFKELCINXLQME-SECBINFHSA-N 1 1 167.256 0.441 10 30 ACEEMO C#CC[N@@H+](CC)Cc1cncnc1 308391244 573471445 /nfs/dbraw/zinc/47/14/45/573471445.db2.gz ZSFDCXLYIXLBFK-UHFFFAOYSA-N 1 1 175.235 0.932 10 30 ACEEMO C#CC[N@H+](CC)Cc1cncnc1 308391244 573471452 /nfs/dbraw/zinc/47/14/52/573471452.db2.gz ZSFDCXLYIXLBFK-UHFFFAOYSA-N 1 1 175.235 0.932 10 30 ACEEMO C[C@H]1C(=O)ON=C1[C@H]1CCCC[NH2+]1 107285385 573471517 /nfs/dbraw/zinc/47/15/17/573471517.db2.gz VZCMYUBISYIXGJ-RNFRBKRXSA-N 1 1 182.223 0.677 10 30 ACEEMO CNC(=O)[C@H]([NH2+][C@H](C)CC#N)C(C)C 308594385 573476737 /nfs/dbraw/zinc/47/67/37/573476737.db2.gz LTCLMDBMOQKQCE-RKDXNWHRSA-N 1 1 197.282 0.649 10 30 ACEEMO CNC(=O)[C@@H]([NH2+][C@H](C)CC#N)C(C)C 308594381 573476978 /nfs/dbraw/zinc/47/69/78/573476978.db2.gz LTCLMDBMOQKQCE-BDAKNGLRSA-N 1 1 197.282 0.649 10 30 ACEEMO CNC(=O)[C@H]([NH2+][C@@H](C)CC#N)C(C)C 308594382 573477174 /nfs/dbraw/zinc/47/71/74/573477174.db2.gz LTCLMDBMOQKQCE-DTWKUNHWSA-N 1 1 197.282 0.649 10 30 ACEEMO CNC(=O)[C@@H]([NH2+][C@@H](C)CC#N)C(C)C 308594383 573478133 /nfs/dbraw/zinc/47/81/33/573478133.db2.gz LTCLMDBMOQKQCE-IUCAKERBSA-N 1 1 197.282 0.649 10 30 ACEEMO CO[C@]1(C=O)CCC[N@@H+](C)CC1 257819501 573480399 /nfs/dbraw/zinc/48/03/99/573480399.db2.gz FHQPQLXEOXXNJA-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO CC(C)/C=N\CC[NH3+] 145372339 573481981 /nfs/dbraw/zinc/48/19/81/573481981.db2.gz QHOLIQGNJIAMER-YVMONPNESA-N 1 1 114.192 0.672 10 30 ACEEMO CCO[C@]1(CC=O)CC[N@@H+](C)C1 257819062 573482026 /nfs/dbraw/zinc/48/20/26/573482026.db2.gz FFKVRFRIOAIOOG-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@@H+]1CCC[C@H](O)[C@H]1CC#N 259469755 573482623 /nfs/dbraw/zinc/48/26/23/573482623.db2.gz BDGDWPUUORVWFI-SFYZADRCSA-N 1 1 154.213 0.355 10 30 ACEEMO C[N@H+]1CCC[C@H](O)[C@H]1CC#N 259469755 573482629 /nfs/dbraw/zinc/48/26/29/573482629.db2.gz BDGDWPUUORVWFI-SFYZADRCSA-N 1 1 154.213 0.355 10 30 ACEEMO C[N@H+](CC(=O)CC#N)C1CCC1 259106479 573483200 /nfs/dbraw/zinc/48/32/00/573483200.db2.gz AHKFTYMKZLWJPQ-UHFFFAOYSA-N 1 1 166.224 0.953 10 30 ACEEMO C[N@@H+](CC(=O)CC#N)C1CCC1 259106479 573483207 /nfs/dbraw/zinc/48/32/07/573483207.db2.gz AHKFTYMKZLWJPQ-UHFFFAOYSA-N 1 1 166.224 0.953 10 30 ACEEMO C=C[C@@H](CO)[NH2+]CC(C)(C)C#N 717456520 573492282 /nfs/dbraw/zinc/49/22/82/573492282.db2.gz CNOKUOIEJUIBSD-QMMMGPOBSA-N 1 1 168.240 0.673 10 30 ACEEMO C[N@@H+]1CCC[C@H](O)[C@@H]1CC#N 259469757 573487218 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199.294 0.770 10 30 ACEEMO CCN[C@]1(C#N)CCC[N@@H+](C)CC1 83419512 573488653 /nfs/dbraw/zinc/48/86/53/573488653.db2.gz SDPGXFNBGSZULK-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO C=CC[N@H+](CCO)[C@H]1CCC[C@@]1(C)O 308601908 573489089 /nfs/dbraw/zinc/48/90/89/573489089.db2.gz VAOXGMOEIBYEJQ-WDEREUQCSA-N 1 1 199.294 0.770 10 30 ACEEMO CN[C@]1(C#N)CCC[N@@H+](C)CC1 83419506 573489100 /nfs/dbraw/zinc/48/91/00/573489100.db2.gz JVGHRFOZYAXYHG-SECBINFHSA-N 1 1 167.256 0.584 10 30 ACEEMO C[N@H+]1CCC[C@H](NCCC#N)CC1 83417946 573489601 /nfs/dbraw/zinc/48/96/01/573489601.db2.gz PKBIZCJCHKYAQS-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO CN(C)[C@H](CC#N)[C@H]1CC[N@@H+](C)C1 259474098 573489861 /nfs/dbraw/zinc/48/98/61/573489861.db2.gz KHKFHXLJMQCVIR-VHSXEESVSA-N 1 1 181.283 0.782 10 30 ACEEMO C[N@H+]1CCC[C@@](N)(C#N)CC1 83419493 573491699 /nfs/dbraw/zinc/49/16/99/573491699.db2.gz SPNLCUWJXNXVNY-QMMMGPOBSA-N 1 1 153.229 0.323 10 30 ACEEMO C[N@H+]1CCC[C@](N)(C#N)CC1 83419490 573491817 /nfs/dbraw/zinc/49/18/17/573491817.db2.gz SPNLCUWJXNXVNY-MRVPVSSYSA-N 1 1 153.229 0.323 10 30 ACEEMO N#CCCCNC(=O)C[NH+]1CCC1 308394806 573491867 /nfs/dbraw/zinc/49/18/67/573491867.db2.gz CQVCENJEAFIDDX-UHFFFAOYSA-N 1 1 181.239 0.112 10 30 ACEEMO CN[C@@]1(C#N)CCC[N@@H+](C)CC1 83419508 573491942 /nfs/dbraw/zinc/49/19/42/573491942.db2.gz JVGHRFOZYAXYHG-VIFPVBQESA-N 1 1 167.256 0.584 10 30 ACEEMO C#CCN[C@@]1(C#N)CCC[N@H+](C)CC1 83419647 573492006 /nfs/dbraw/zinc/49/20/06/573492006.db2.gz PAEVKLJUJMCCNP-NSHDSACASA-N 1 1 191.278 0.587 10 30 ACEEMO [NH3+][C@H](C=O)c1ccc2oc(=O)[nH]c2c1 259472483 573492506 /nfs/dbraw/zinc/49/25/06/573492506.db2.gz RUPRFHPFMHWWDY-ZCFIWIBFSA-N 1 1 192.174 0.320 10 30 ACEEMO CN(C)[C@@H](CC#N)[C@@H]1CC[N@@H+](C)C1 259474100 573492852 /nfs/dbraw/zinc/49/28/52/573492852.db2.gz KHKFHXLJMQCVIR-ZJUUUORDSA-N 1 1 181.283 0.782 10 30 ACEEMO CC[N@@H+]1CCC[C@H]1C#CC(=O)OC 258043994 573493159 /nfs/dbraw/zinc/49/31/59/573493159.db2.gz CTFIIEWZORERMY-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO CC[N@H+]1CCC[C@H]1C#CC(=O)OC 258043994 573493162 /nfs/dbraw/zinc/49/31/62/573493162.db2.gz CTFIIEWZORERMY-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO CN(C)[C@@H](CC#N)[C@H]1CC[N@@H+](C)C1 259474096 573493307 /nfs/dbraw/zinc/49/33/07/573493307.db2.gz KHKFHXLJMQCVIR-UWVGGRQHSA-N 1 1 181.283 0.782 10 30 ACEEMO CC[N@@H+]1CCC[C@@H]1C#CC(=O)OC 258043991 573494897 /nfs/dbraw/zinc/49/48/97/573494897.db2.gz CTFIIEWZORERMY-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1C#CC(=O)OC 258043991 573494901 /nfs/dbraw/zinc/49/49/01/573494901.db2.gz CTFIIEWZORERMY-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO C#C[C@@H](COC)[NH2+]Cc1ccncc1 393666498 573495036 /nfs/dbraw/zinc/49/50/36/573495036.db2.gz LBSYKBZGYGVCDV-NSHDSACASA-N 1 1 190.246 0.819 10 30 ACEEMO CN(CC[C@@H]1CC[N@@H+](C)C1)C(=O)C#N 258692501 573495061 /nfs/dbraw/zinc/49/50/61/573495061.db2.gz MGELITXAWOLDAJ-VIFPVBQESA-N 1 1 195.266 0.310 10 30 ACEEMO C[N@H+]1CCCC[C@H]1CNCC#CCO 717458358 573497572 /nfs/dbraw/zinc/49/75/72/573497572.db2.gz AKDMDYYDHWERIP-NSHDSACASA-N 1 1 196.294 0.056 10 30 ACEEMO CN(CC#CC[NH3+])C[C@H]1CCCCO1 717457126 573496981 /nfs/dbraw/zinc/49/69/81/573496981.db2.gz NZMCVTRALRIZDS-LLVKDONJSA-N 1 1 196.294 0.449 10 30 ACEEMO C[N@@H+]1CCCC[C@H]1CNCC#CCO 717458358 573497565 /nfs/dbraw/zinc/49/75/65/573497565.db2.gz AKDMDYYDHWERIP-NSHDSACASA-N 1 1 196.294 0.056 10 30 ACEEMO CN(CC#CC[NH3+])C[C@@H]1CCCCO1 717457129 573497705 /nfs/dbraw/zinc/49/77/05/573497705.db2.gz NZMCVTRALRIZDS-NSHDSACASA-N 1 1 196.294 0.449 10 30 ACEEMO C#CC[N@H+](CC)C[C@H](C)C(=O)OC 308398139 573499559 /nfs/dbraw/zinc/49/95/59/573499559.db2.gz FQGMTZXHPHUSIP-VIFPVBQESA-N 1 1 183.251 0.751 10 30 ACEEMO [NH3+][C@H]1CCC2=NOC(=O)C2C1 107304258 573498655 /nfs/dbraw/zinc/49/86/55/573498655.db2.gz ZSTPPPJAKOTEGH-CRCLSJGQSA-N 1 1 154.169 0.027 10 30 ACEEMO COC[C@@H](C)C[N@@H+](C)CC[C@H]1CO1 308398035 573498961 /nfs/dbraw/zinc/49/89/61/573498961.db2.gz GOMNCLVAKJWMOP-UWVGGRQHSA-N 1 1 187.283 0.990 10 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/nfs/dbraw/zinc/50/22/60/573502260.db2.gz GUZUPAPXEXIURI-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO C#CC/C=C(/C)[NH3+] 211862120 573502307 /nfs/dbraw/zinc/50/23/07/573502307.db2.gz IDPFTYWLBCGUKT-WAYWQWQTSA-N 1 1 95.145 0.872 10 30 ACEEMO C[N@H+]1CCCN2C[C@H](C#N)CC[C@@H]2C1 259613262 573502311 /nfs/dbraw/zinc/50/23/11/573502311.db2.gz GUZUPAPXEXIURI-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@@H](N)CC#N)C1 259109803 573504716 /nfs/dbraw/zinc/50/47/16/573504716.db2.gz QWONYVMUNBCFBR-BDAKNGLRSA-N 1 1 167.256 0.569 10 30 ACEEMO COC[C@@H](C)C[N@@H+](C)CC[C@@H]1CO1 308398037 573503760 /nfs/dbraw/zinc/50/37/60/573503760.db2.gz GOMNCLVAKJWMOP-VHSXEESVSA-N 1 1 187.283 0.990 10 30 ACEEMO [NH3+][C@H](c1ccccc1)c1cc(=O)o[nH]1 107320911 573503848 /nfs/dbraw/zinc/50/38/48/573503848.db2.gz KZFOFHTXIBYHSD-SNVBAGLBSA-N 1 1 190.202 0.989 10 30 ACEEMO C=CC[NH2+]CCNC[C@@H](CC)OC 308397790 573503860 /nfs/dbraw/zinc/50/38/60/573503860.db2.gz GENITPNHTYYSGX-SNVBAGLBSA-N 1 1 186.299 0.777 10 30 ACEEMO C[C@H](C#N)NCC[C@H]1CC[N@@H+](C)C1 258711220 573504316 /nfs/dbraw/zinc/50/43/16/573504316.db2.gz FKWJHGYOAQVTBM-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[N@@H+](C[C@H](C)C#N)[C@@H]1CC[C@H]1O 308395887 573504468 /nfs/dbraw/zinc/50/44/68/573504468.db2.gz DCPVSPRWDOWRNF-OPRDCNLKSA-N 1 1 182.267 0.991 10 30 ACEEMO C[N@H+]1CCC[C@@H](NCC#CCO)CC1 717459828 573504785 /nfs/dbraw/zinc/50/47/85/573504785.db2.gz LNIFJMXCWYONRW-LLVKDONJSA-N 1 1 196.294 0.056 10 30 ACEEMO C=C(CCO)C[NH+]1CCN(C)CC1 258049170 573505676 /nfs/dbraw/zinc/50/56/76/573505676.db2.gz DAFWPEQUSXUVAW-UHFFFAOYSA-N 1 1 184.283 0.172 10 30 ACEEMO CC[N@@H+](C[C@H](C)C#N)[C@H]1CC[C@H]1O 308395886 573507538 /nfs/dbraw/zinc/50/75/38/573507538.db2.gz DCPVSPRWDOWRNF-KXUCPTDWSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](C#N)NCC[C@@H]1CC[N@@H+](C)C1 258711207 573507647 /nfs/dbraw/zinc/50/76/47/573507647.db2.gz FKWJHGYOAQVTBM-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO C=C[C@H](CO)[NH2+]C[C@H](C#N)C(C)C 717461522 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BDYFQJAIEUSZAX-UWVGGRQHSA-N 1 1 182.267 0.919 10 30 ACEEMO N#C[C@@]1(N)C[C@@H]2CCC[N@@H+]2C1 211871823 573511206 /nfs/dbraw/zinc/51/12/06/573511206.db2.gz GDJVAZCWKNKGEL-YUMQZZPRSA-N 1 1 151.213 0.076 10 30 ACEEMO N#C[C@@]1(N)C[C@@H]2CCC[N@H+]2C1 211871823 573511210 /nfs/dbraw/zinc/51/12/10/573511210.db2.gz GDJVAZCWKNKGEL-YUMQZZPRSA-N 1 1 151.213 0.076 10 30 ACEEMO C[C@@H]1O[C@H]1[C@H]1CC[N@@H+](C)C1 259482662 573511638 /nfs/dbraw/zinc/51/16/38/573511638.db2.gz YHYSTDBKDAZPPS-BIIVOSGPSA-N 1 1 141.214 0.725 10 30 ACEEMO C=C[C@H](CO)[NH2+]C[C@@H](C#N)C(C)C 717461516 573512877 /nfs/dbraw/zinc/51/28/77/573512877.db2.gz BDYFQJAIEUSZAX-NXEZZACHSA-N 1 1 182.267 0.919 10 30 ACEEMO N#C[C@@]1(N)C[C@H]2CCC[N@@H+]2C1 211871759 573513010 /nfs/dbraw/zinc/51/30/10/573513010.db2.gz GDJVAZCWKNKGEL-SFYZADRCSA-N 1 1 151.213 0.076 10 30 ACEEMO N#C[C@@]1(N)C[C@H]2CCC[N@H+]2C1 211871759 573513015 /nfs/dbraw/zinc/51/30/15/573513015.db2.gz GDJVAZCWKNKGEL-SFYZADRCSA-N 1 1 151.213 0.076 10 30 ACEEMO C=CCNCC[C@@H]1CCC[NH2+]1 258722366 573513610 /nfs/dbraw/zinc/51/36/10/573513610.db2.gz LTKVOFRBUYSLIQ-VIFPVBQESA-N 1 1 154.257 0.904 10 30 ACEEMO C=CCNCC[C@H]1CCC[NH2+]1 258722365 573514981 /nfs/dbraw/zinc/51/49/81/573514981.db2.gz LTKVOFRBUYSLIQ-SECBINFHSA-N 1 1 154.257 0.904 10 30 ACEEMO C#CCN(CC)C[C@H]1CC[NH2+][C@@H]1C 130385950 573515060 /nfs/dbraw/zinc/51/50/60/573515060.db2.gz IARCZSLMWUWIHX-GHMZBOCLSA-N 1 1 180.295 0.940 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1nccn1CC 308605597 573515165 /nfs/dbraw/zinc/51/51/65/573515165.db2.gz POCAFIXMOXPUGZ-VIFPVBQESA-N 1 1 195.266 0.540 10 30 ACEEMO C=C[C@@H](C)N[C@H](C)C1C[NH2+]C1 686245944 573515279 /nfs/dbraw/zinc/51/52/79/573515279.db2.gz SBSXOPCEAABTLA-HTQZYQBOSA-N 1 1 154.257 0.758 10 30 ACEEMO CN(C(=O)CCC#N)[C@@H]1CC[N@@H+](C)C1 258725205 573515436 /nfs/dbraw/zinc/51/54/36/573515436.db2.gz QFOHZRPVWCOYMY-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO CC[N@H+]1CC[C@@H](N2CC[C@H](C#N)C2)C1 259485238 573515707 /nfs/dbraw/zinc/51/57/07/573515707.db2.gz ZHXGHPWBEPGYSH-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C=C[C@H](C)N[C@H](C)C1C[NH2+]C1 686245945 573517051 /nfs/dbraw/zinc/51/70/51/573517051.db2.gz SBSXOPCEAABTLA-JGVFFNPUSA-N 1 1 154.257 0.758 10 30 ACEEMO C=C[C@@H](C)N[C@@H](C)C1C[NH2+]C1 686245947 573517074 /nfs/dbraw/zinc/51/70/74/573517074.db2.gz SBSXOPCEAABTLA-SFYZADRCSA-N 1 1 154.257 0.758 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@H](C)c1nccn1C 308604234 573517258 /nfs/dbraw/zinc/51/72/58/573517258.db2.gz BJFBMGGUJMHPSG-BDAKNGLRSA-N 1 1 195.266 0.618 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@@H](C)c1nccn1C 308604236 573517544 /nfs/dbraw/zinc/51/75/44/573517544.db2.gz BJFBMGGUJMHPSG-IUCAKERBSA-N 1 1 195.266 0.618 10 30 ACEEMO C=C[C@H](C)N[C@@H](C)C1C[NH2+]C1 686245948 573517717 /nfs/dbraw/zinc/51/77/17/573517717.db2.gz SBSXOPCEAABTLA-YUMQZZPRSA-N 1 1 154.257 0.758 10 30 ACEEMO C#CC[N@@H+](CC)CC[C@@H]1COCCN1 130387173 573517842 /nfs/dbraw/zinc/51/78/42/573517842.db2.gz RXJIIPCWUWBLAG-LLVKDONJSA-N 1 1 196.294 0.320 10 30 ACEEMO C#CCN(CC)CC[C@@H]1COCC[NH2+]1 130387173 573517850 /nfs/dbraw/zinc/51/78/50/573517850.db2.gz RXJIIPCWUWBLAG-LLVKDONJSA-N 1 1 196.294 0.320 10 30 ACEEMO C=C[C@@H](CO)NC1CC[NH+](CC)CC1 308602816 573518318 /nfs/dbraw/zinc/51/83/18/573518318.db2.gz OTKOAFTYOHGABJ-JTQLQIEISA-N 1 1 198.310 0.607 10 30 ACEEMO C[N@H+]1CC[C@H](CNC(=O)CCC#N)C1 258738632 573518611 /nfs/dbraw/zinc/51/86/11/573518611.db2.gz RYSVHXGCHFUFFJ-SECBINFHSA-N 1 1 195.266 0.358 10 30 ACEEMO CC[N@H+]1CC[C@H](N2CC[C@@H](C#N)C2)C1 259485242 573520131 /nfs/dbraw/zinc/52/01/31/573520131.db2.gz ZHXGHPWBEPGYSH-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C=C(C)c1nnc([C@H]([NH3+])[C@@H](C)O)o1 238426188 573523432 /nfs/dbraw/zinc/52/34/32/573523432.db2.gz SZPHXAGUCUJFGC-PHDIDXHHSA-N 1 1 183.211 0.483 10 30 ACEEMO CC[C@@H](C)[N@H+]1CC[C@H](NCC#N)C1 259486634 573525357 /nfs/dbraw/zinc/52/53/57/573525357.db2.gz ZKTFEKRPVGIIEF-ZJUUUORDSA-N 1 1 181.283 0.972 10 30 ACEEMO CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)C#N 258750708 573526260 /nfs/dbraw/zinc/52/62/60/573526260.db2.gz UIAMYYBYCJCNBE-VIFPVBQESA-N 1 1 195.266 0.310 10 30 ACEEMO C#CC[N@@H+](CCC)C[C@H]1CNCCO1 130416802 573530377 /nfs/dbraw/zinc/53/03/77/573530377.db2.gz QNRQPOQRKQYZDP-LLVKDONJSA-N 1 1 196.294 0.320 10 30 ACEEMO O=CC[NH2+]Cc1ccc2c(c1)OCO2 258751064 573527726 /nfs/dbraw/zinc/52/77/26/573527726.db2.gz WXJRHBVIGKOEPJ-UHFFFAOYSA-N 1 1 193.202 0.704 10 30 ACEEMO C[C@H]1C[N@@H+](C)CCCN1CCC#N 235616000 573529559 /nfs/dbraw/zinc/52/95/59/573529559.db2.gz DOAKFCMPGFVQFI-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CC[N@@H+](C)[C@@H]1CC[C@@](C#N)(NC)C1 86622723 573530124 /nfs/dbraw/zinc/53/01/24/573530124.db2.gz DUSSPWRBSUZRRP-NXEZZACHSA-N 1 1 181.283 0.972 10 30 ACEEMO [NH3+][C@@H](S)c1ccc[nH]1 259491726 573530973 /nfs/dbraw/zinc/53/09/73/573530973.db2.gz QIBQDISWWZDORI-YFKPBYRVSA-N 1 1 128.200 0.902 10 30 ACEEMO C#CCN(CC)C[C@@H](C)C[NH2+]C 130403617 573531299 /nfs/dbraw/zinc/53/12/99/573531299.db2.gz IMUYYBQUBCLRJX-JTQLQIEISA-N 1 1 168.284 0.797 10 30 ACEEMO C#CC[N@H+](CC)C[C@@]1(C)COC[C@@H]1[NH3+] 130410962 573531727 /nfs/dbraw/zinc/53/17/27/573531727.db2.gz DNRNIDUFJCJRNG-QWRGUYRKSA-N 1 1 196.294 0.305 10 30 ACEEMO C#CCN(CC)C[C@@]1(C)COC[C@@H]1[NH3+] 130410962 573531733 /nfs/dbraw/zinc/53/17/33/573531733.db2.gz DNRNIDUFJCJRNG-QWRGUYRKSA-N 1 1 196.294 0.305 10 30 ACEEMO C#CC[N@H+](CC)C[C@]1(C)COC[C@@H]1[NH3+] 130410766 573533104 /nfs/dbraw/zinc/53/31/04/573533104.db2.gz DNRNIDUFJCJRNG-WDEREUQCSA-N 1 1 196.294 0.305 10 30 ACEEMO C#CCN(CC)C[C@]1(C)COC[C@@H]1[NH3+] 130410766 573533108 /nfs/dbraw/zinc/53/31/08/573533108.db2.gz DNRNIDUFJCJRNG-WDEREUQCSA-N 1 1 196.294 0.305 10 30 ACEEMO C=C(C[NH2+]C)[C@@H]1CCCN1C 258053969 573533200 /nfs/dbraw/zinc/53/32/00/573533200.db2.gz DGQYJQCVOIBUCC-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO CO[C@H](CC=O)[C@H]1CCC[N@@H+](C)C1 257828612 573533237 /nfs/dbraw/zinc/53/32/37/573533237.db2.gz ILWOILUJSQJBGW-VHSXEESVSA-N 1 1 185.267 0.932 10 30 ACEEMO C=C(C[NH2+]C)[C@H]1CCCN1C 258053967 573533891 /nfs/dbraw/zinc/53/38/91/573533891.db2.gz DGQYJQCVOIBUCC-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C[N@H+]1CC[C@H](n2cc(CC#N)cn2)C1 257828940 573533993 /nfs/dbraw/zinc/53/39/93/573533993.db2.gz INPJIQNCKKDKCL-JTQLQIEISA-N 1 1 190.250 0.826 10 30 ACEEMO CO[C@@H](CC=O)[C@@H]1CCC[N@@H+](C)C1 257828613 573534220 /nfs/dbraw/zinc/53/42/20/573534220.db2.gz ILWOILUJSQJBGW-ZJUUUORDSA-N 1 1 185.267 0.932 10 30 ACEEMO CC[N@@H+](C)[C@H]1CC[C@@](C#N)(NC)C1 86622724 573534545 /nfs/dbraw/zinc/53/45/45/573534545.db2.gz DUSSPWRBSUZRRP-VHSXEESVSA-N 1 1 181.283 0.972 10 30 ACEEMO C[N@H+]1CCC[C@H](CC#CCO)C1 258054106 573535842 /nfs/dbraw/zinc/53/58/42/573535842.db2.gz DIJNVMNSGILGLL-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C[N@H+]1CC[C@@H](n2cc(CC#N)cn2)C1 257828941 573536107 /nfs/dbraw/zinc/53/61/07/573536107.db2.gz INPJIQNCKKDKCL-SNVBAGLBSA-N 1 1 190.250 0.826 10 30 ACEEMO CC(C)[N@@H+]1CC[C@](N)(C#N)C1 45659065 573536111 /nfs/dbraw/zinc/53/61/11/573536111.db2.gz ASFXZEFZEPEFQW-QMMMGPOBSA-N 1 1 153.229 0.322 10 30 ACEEMO CC(C)[N@H+]1CC[C@](N)(C#N)C1 45659065 573536114 /nfs/dbraw/zinc/53/61/14/573536114.db2.gz ASFXZEFZEPEFQW-QMMMGPOBSA-N 1 1 153.229 0.322 10 30 ACEEMO CC[N@H+]1CC[C@@](CC=O)(OC)C1 257829401 573539829 /nfs/dbraw/zinc/53/98/29/573539829.db2.gz IVFCBYNVCJEIIJ-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C#CC[N@H+](CC)C[C@H]1OCC[C@H]1C[NH3+] 715302140 573538414 /nfs/dbraw/zinc/53/84/14/573538414.db2.gz RHUCKBDVKBFVHL-WDEREUQCSA-N 1 1 196.294 0.305 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@H+](CC)CCO1 86653699 573538471 /nfs/dbraw/zinc/53/84/71/573538471.db2.gz YOWDJJRLVUCKGR-VIFPVBQESA-N 1 1 169.224 0.462 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@@H+](CC)CCO1 86653699 573538478 /nfs/dbraw/zinc/53/84/78/573538478.db2.gz YOWDJJRLVUCKGR-VIFPVBQESA-N 1 1 169.224 0.462 10 30 ACEEMO C#CC[N@H+](C)C[C@H](C[NH3+])CCC 130317882 573538698 /nfs/dbraw/zinc/53/86/98/573538698.db2.gz VPUTWSCBNPDSTD-JTQLQIEISA-N 1 1 168.284 0.926 10 30 ACEEMO C#CCN(C)C[C@H](C[NH3+])CCC 130317882 573538703 /nfs/dbraw/zinc/53/87/03/573538703.db2.gz VPUTWSCBNPDSTD-JTQLQIEISA-N 1 1 168.284 0.926 10 30 ACEEMO C#CCN(CC)CC(C)(C)C[NH3+] 86640196 573538727 /nfs/dbraw/zinc/53/87/27/573538727.db2.gz GQRHOVWBJOTIGO-UHFFFAOYSA-N 1 1 168.284 0.926 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@H+](C(C)C)CCO1 86654864 573539053 /nfs/dbraw/zinc/53/90/53/573539053.db2.gz PTIUGHFESWCECG-JTQLQIEISA-N 1 1 183.251 0.851 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@@H+](C(C)C)CCO1 86654864 573539057 /nfs/dbraw/zinc/53/90/57/573539057.db2.gz PTIUGHFESWCECG-JTQLQIEISA-N 1 1 183.251 0.851 10 30 ACEEMO C=CC(=O)[C@H]1C[N@H+](CC)CCO1 86653700 573539083 /nfs/dbraw/zinc/53/90/83/573539083.db2.gz YOWDJJRLVUCKGR-SECBINFHSA-N 1 1 169.224 0.462 10 30 ACEEMO C=CC(=O)[C@H]1C[N@@H+](CC)CCO1 86653700 573539087 /nfs/dbraw/zinc/53/90/87/573539087.db2.gz YOWDJJRLVUCKGR-SECBINFHSA-N 1 1 169.224 0.462 10 30 ACEEMO CN(C)CC[NH2+]CC1(C#N)CC1 258761617 573539132 /nfs/dbraw/zinc/53/91/32/573539132.db2.gz XUUSBMBGIGONKI-UHFFFAOYSA-N 1 1 167.256 0.441 10 30 ACEEMO CC[N@H+]1CC[C@](CC=O)(OC)C1 257829399 573540632 /nfs/dbraw/zinc/54/06/32/573540632.db2.gz IVFCBYNVCJEIIJ-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=CC(=O)[C@H]1C[N@H+](C(C)C)CCO1 86654865 573541368 /nfs/dbraw/zinc/54/13/68/573541368.db2.gz PTIUGHFESWCECG-SNVBAGLBSA-N 1 1 183.251 0.851 10 30 ACEEMO C=CC(=O)[C@H]1C[N@@H+](C(C)C)CCO1 86654865 573541372 /nfs/dbraw/zinc/54/13/72/573541372.db2.gz PTIUGHFESWCECG-SNVBAGLBSA-N 1 1 183.251 0.851 10 30 ACEEMO CC[C@H](C#N)[C@@H](N)[C@H]1CC[N@@H+](C)C1 259501445 573541421 /nfs/dbraw/zinc/54/14/21/573541421.db2.gz QYGPEEVJUKUZQZ-KXUCPTDWSA-N 1 1 181.283 0.815 10 30 ACEEMO CC[N@H+]1CCC[C@@](C=O)(OC)C1 257824481 573542873 /nfs/dbraw/zinc/54/28/73/573542873.db2.gz GWFFOVAVOXEZBN-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@H]([NH3+])CCS)C1 259105199 573543055 /nfs/dbraw/zinc/54/30/55/573543055.db2.gz KCMMEJRIKBNOIC-DTWKUNHWSA-N 1 1 188.340 0.975 10 30 ACEEMO CN1CCC[C@H]([C@H]([NH3+])CCS)C1 259105199 573543062 /nfs/dbraw/zinc/54/30/62/573543062.db2.gz KCMMEJRIKBNOIC-DTWKUNHWSA-N 1 1 188.340 0.975 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@@H]([NH3+])CCS)C1 259105197 573543401 /nfs/dbraw/zinc/54/34/01/573543401.db2.gz KCMMEJRIKBNOIC-BDAKNGLRSA-N 1 1 188.340 0.975 10 30 ACEEMO CN1CCC[C@@H]([C@@H]([NH3+])CCS)C1 259105197 573543408 /nfs/dbraw/zinc/54/34/08/573543408.db2.gz KCMMEJRIKBNOIC-BDAKNGLRSA-N 1 1 188.340 0.975 10 30 ACEEMO CC[N@H+]1CCC[C@](C=O)(OC)C1 257824482 573543909 /nfs/dbraw/zinc/54/39/09/573543909.db2.gz GWFFOVAVOXEZBN-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO CC[C@@H](CO)[NH2+][C@H]1CCCO[C@H]1C#N 308626570 573543945 /nfs/dbraw/zinc/54/39/45/573543945.db2.gz WVMPHXFSUPGGMV-GUBZILKMSA-N 1 1 198.266 0.418 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@H]([NH3+])CCS)C1 259105206 573544168 /nfs/dbraw/zinc/54/41/68/573544168.db2.gz KCMMEJRIKBNOIC-RKDXNWHRSA-N 1 1 188.340 0.975 10 30 ACEEMO CN1CCC[C@@H]([C@H]([NH3+])CCS)C1 259105206 573544176 /nfs/dbraw/zinc/54/41/76/573544176.db2.gz KCMMEJRIKBNOIC-RKDXNWHRSA-N 1 1 188.340 0.975 10 30 ACEEMO CC[C@@H](CO)[NH2+][C@H]1CCCO[C@@H]1C#N 308626573 573545147 /nfs/dbraw/zinc/54/51/47/573545147.db2.gz WVMPHXFSUPGGMV-LPEHRKFASA-N 1 1 198.266 0.418 10 30 ACEEMO CC[C@H](C#N)[C@@H](N)[C@@H]1CC[N@@H+](C)C1 259501446 573545682 /nfs/dbraw/zinc/54/56/82/573545682.db2.gz QYGPEEVJUKUZQZ-OPRDCNLKSA-N 1 1 181.283 0.815 10 30 ACEEMO CC[C@H](CO)[NH2+][C@@H]1CCCO[C@@H]1C#N 308626574 573547269 /nfs/dbraw/zinc/54/72/69/573547269.db2.gz WVMPHXFSUPGGMV-OPRDCNLKSA-N 1 1 198.266 0.418 10 30 ACEEMO O[C@@H]1C#CC=CC#CC[N@H+]2CCC[C@@H]12 308626964 573547329 /nfs/dbraw/zinc/54/73/29/573547329.db2.gz NZPNHQPTOJLUJP-NWDGAFQWSA-N 1 1 187.242 0.388 10 30 ACEEMO CC[C@@H](CO)[NH2+][C@@H]1CCCO[C@H]1C#N 308626568 573547725 /nfs/dbraw/zinc/54/77/25/573547725.db2.gz WVMPHXFSUPGGMV-AEJSXWLSSA-N 1 1 198.266 0.418 10 30 ACEEMO CC[C@H](CO)[NH2+][C@H]1CCCO[C@@H]1C#N 308626572 573547894 /nfs/dbraw/zinc/54/78/94/573547894.db2.gz WVMPHXFSUPGGMV-KXUCPTDWSA-N 1 1 198.266 0.418 10 30 ACEEMO CC[C@@H]1C[C@H](N(C)CC#CC[NH3+])CO1 717478274 573547908 /nfs/dbraw/zinc/54/79/08/573547908.db2.gz LQEOXGAEMMPOBM-WDEREUQCSA-N 1 1 196.294 0.448 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)c1cn(CC)cn1 393667132 573548031 /nfs/dbraw/zinc/54/80/31/573548031.db2.gz MPUNZZCCXPKEDF-MRVPVSSYSA-N 1 1 193.250 0.989 10 30 ACEEMO C[C@H]1[C@@H](C#N)[C@H](O)C[C@@H](C)[N@H+]1C 259504295 573548677 /nfs/dbraw/zinc/54/86/77/573548677.db2.gz BCCGFHYGNAOFQJ-BZNPZCIMSA-N 1 1 168.240 0.600 10 30 ACEEMO C[C@H]1[C@@H](C#N)[C@H](O)C[C@@H](C)[N@@H+]1C 259504295 573548681 /nfs/dbraw/zinc/54/86/81/573548681.db2.gz BCCGFHYGNAOFQJ-BZNPZCIMSA-N 1 1 168.240 0.600 10 30 ACEEMO C=C[C@@H](C)[C@@H]1[NH2+]CCCOC1=O 238436154 573548795 /nfs/dbraw/zinc/54/87/95/573548795.db2.gz AMMNLQHXOOFUOJ-SFYZADRCSA-N 1 1 169.224 0.714 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](N)C2(C#N)CCC2)C1 259505642 573549006 /nfs/dbraw/zinc/54/90/06/573549006.db2.gz RDTMZGLJFYOOKK-UWVGGRQHSA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@@H](N)C#N)C1 259119999 573550698 /nfs/dbraw/zinc/55/06/98/573550698.db2.gz RSUHLBFKXLVHHF-SFYZADRCSA-N 1 1 153.229 0.179 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@H](N)C#N)C1 259119994 573551350 /nfs/dbraw/zinc/55/13/50/573551350.db2.gz RSUHLBFKXLVHHF-HTQZYQBOSA-N 1 1 153.229 0.179 10 30 ACEEMO C=C[C@@H](C)[C@H]1[NH2+]CCCOC1=O 238438128 573551360 /nfs/dbraw/zinc/55/13/60/573551360.db2.gz AMMNLQHXOOFUOJ-HTQZYQBOSA-N 1 1 169.224 0.714 10 30 ACEEMO C[C@H]1[C@@H](C#N)[C@@H](O)C[C@@H](C)[N@H+]1C 259504302 573551858 /nfs/dbraw/zinc/55/18/58/573551858.db2.gz BCCGFHYGNAOFQJ-XAVMHZPKSA-N 1 1 168.240 0.600 10 30 ACEEMO C[C@H]1[C@@H](C#N)[C@@H](O)C[C@@H](C)[N@@H+]1C 259504302 573551863 /nfs/dbraw/zinc/55/18/63/573551863.db2.gz BCCGFHYGNAOFQJ-XAVMHZPKSA-N 1 1 168.240 0.600 10 30 ACEEMO C#C[C@@H](CC)[NH2+]CN1CCC(=O)CC1 308629537 573552335 /nfs/dbraw/zinc/55/23/35/573552335.db2.gz YIRMXBMHTOQXJH-JTQLQIEISA-N 1 1 194.278 0.610 10 30 ACEEMO C[C@H]1[C@H](C#N)[C@H](O)C[C@@H](C)[N@H+]1C 259504298 573552676 /nfs/dbraw/zinc/55/26/76/573552676.db2.gz BCCGFHYGNAOFQJ-RYPBNFRJSA-N 1 1 168.240 0.600 10 30 ACEEMO C[C@H]1[C@H](C#N)[C@H](O)C[C@@H](C)[N@@H+]1C 259504298 573552683 /nfs/dbraw/zinc/55/26/83/573552683.db2.gz BCCGFHYGNAOFQJ-RYPBNFRJSA-N 1 1 168.240 0.600 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@H](N)C#N)C1 259119996 573552752 /nfs/dbraw/zinc/55/27/52/573552752.db2.gz RSUHLBFKXLVHHF-JGVFFNPUSA-N 1 1 153.229 0.179 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@@H](N)C#N)C1 259120002 573553171 /nfs/dbraw/zinc/55/31/71/573553171.db2.gz RSUHLBFKXLVHHF-YUMQZZPRSA-N 1 1 153.229 0.179 10 30 ACEEMO C[N@@H+]1CCCCC[C@@H]1[C@H](N)C#N 259504448 573553512 /nfs/dbraw/zinc/55/35/12/573553512.db2.gz BDLDHLRSEPFQJX-RKDXNWHRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@H+]1CCCCC[C@@H]1[C@H](N)C#N 259504448 573553519 /nfs/dbraw/zinc/55/35/19/573553519.db2.gz BDLDHLRSEPFQJX-RKDXNWHRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@@H+]1CCCCC[C@H]1[C@H](N)C#N 259504443 573553640 /nfs/dbraw/zinc/55/36/40/573553640.db2.gz BDLDHLRSEPFQJX-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@H+]1CCCCC[C@H]1[C@H](N)C#N 259504443 573553644 /nfs/dbraw/zinc/55/36/44/573553644.db2.gz BDLDHLRSEPFQJX-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@@H+]1CCCCC[C@@H]1[C@@H](N)C#N 259504445 573553995 /nfs/dbraw/zinc/55/39/95/573553995.db2.gz BDLDHLRSEPFQJX-DTWKUNHWSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@H+]1CCCCC[C@@H]1[C@@H](N)C#N 259504445 573554000 /nfs/dbraw/zinc/55/40/00/573554000.db2.gz BDLDHLRSEPFQJX-DTWKUNHWSA-N 1 1 167.256 0.712 10 30 ACEEMO C[NH+]1CC(Nc2cc(C#N)ccn2)C1 306505226 573554048 /nfs/dbraw/zinc/55/40/48/573554048.db2.gz SRFLSTFDGOZREE-UHFFFAOYSA-N 1 1 188.234 0.679 10 30 ACEEMO C[N@H+]1CCC[C@@]2(C[C@@H]2C=O)C1 211905556 573555540 /nfs/dbraw/zinc/55/55/40/573555540.db2.gz KFUMFFLNIRHVRQ-RKDXNWHRSA-N 1 1 153.225 0.917 10 30 ACEEMO C[N@H+]1CC[C@@H](CCC=O)C1 107396608 573556738 /nfs/dbraw/zinc/55/67/38/573556738.db2.gz UTJSVDVQSMDHMN-MRVPVSSYSA-N 1 1 141.214 0.917 10 30 ACEEMO C[C@@H](C=O)[C@H]1CC[N@@H+](C)C1 107396619 573556760 /nfs/dbraw/zinc/55/67/60/573556760.db2.gz FSWUPROYWRYVKR-YUMQZZPRSA-N 1 1 141.214 0.773 10 30 ACEEMO C[N@H+]1CCCC[C@@H]([C@@H](N)C#N)C1 259507595 573556766 /nfs/dbraw/zinc/55/67/66/573556766.db2.gz BNIQZTISZYXSMK-BDAKNGLRSA-N 1 1 167.256 0.569 10 30 ACEEMO C[N@H+]1CCCC[C@H]([C@H](N)C#N)C1 259507597 573556806 /nfs/dbraw/zinc/55/68/06/573556806.db2.gz BNIQZTISZYXSMK-DTWKUNHWSA-N 1 1 167.256 0.569 10 30 ACEEMO C[C@@H](C=O)[C@@H]1CC[N@@H+](C)C1 107396613 573557472 /nfs/dbraw/zinc/55/74/72/573557472.db2.gz FSWUPROYWRYVKR-JGVFFNPUSA-N 1 1 141.214 0.773 10 30 ACEEMO C[N@H+]1CC[C@]2(C[C@@H]2CC=O)C1 211905687 573557489 /nfs/dbraw/zinc/55/74/89/573557489.db2.gz RWMMZDCGJFNKHN-IUCAKERBSA-N 1 1 153.225 0.917 10 30 ACEEMO C[N@H+]1CCCC[C@H]([C@@H](N)C#N)C1 259507599 573557516 /nfs/dbraw/zinc/55/75/16/573557516.db2.gz BNIQZTISZYXSMK-IUCAKERBSA-N 1 1 167.256 0.569 10 30 ACEEMO Cn1cc(C#N)c2c1C[NH2+]C2 259506678 573557539 /nfs/dbraw/zinc/55/75/39/573557539.db2.gz BKYAWXAWXUBDJB-UHFFFAOYSA-N 1 1 147.181 0.500 10 30 ACEEMO C#CCN(CC)C[C@H](C)C[NH3+] 130365728 573557906 /nfs/dbraw/zinc/55/79/06/573557906.db2.gz FFPKOLQQYXYQOD-SECBINFHSA-N 1 1 154.257 0.536 10 30 ACEEMO C[C@H](C=O)[C@@H]1CC[N@@H+](C)C1 107396616 573557955 /nfs/dbraw/zinc/55/79/55/573557955.db2.gz FSWUPROYWRYVKR-HTQZYQBOSA-N 1 1 141.214 0.773 10 30 ACEEMO C[N@@H+]1CCCCC[C@H]1[C@@H](N)C#N 259504446 573558388 /nfs/dbraw/zinc/55/83/88/573558388.db2.gz BDLDHLRSEPFQJX-IUCAKERBSA-N 1 1 167.256 0.712 10 30 ACEEMO C[N@H+]1CCCCC[C@H]1[C@@H](N)C#N 259504446 573558391 /nfs/dbraw/zinc/55/83/91/573558391.db2.gz BDLDHLRSEPFQJX-IUCAKERBSA-N 1 1 167.256 0.712 10 30 ACEEMO C[C@H](C=O)[C@H]1CC[N@@H+](C)C1 107396622 573558715 /nfs/dbraw/zinc/55/87/15/573558715.db2.gz FSWUPROYWRYVKR-SFYZADRCSA-N 1 1 141.214 0.773 10 30 ACEEMO C[C@H]1CN(C)CCC[N@H+]1CCC=O 235617871 573558904 /nfs/dbraw/zinc/55/89/04/573558904.db2.gz USBIDCQATHEUIZ-JTQLQIEISA-N 1 1 184.283 0.601 10 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/nfs/dbraw/zinc/56/15/69/573561569.db2.gz LMLMWWVANVXSTQ-UHFFFAOYSA-N 1 1 196.156 0.978 10 30 ACEEMO N#CC[C@@H]1NCC[N@H+]2CCC[C@H]12 259509496 573562338 /nfs/dbraw/zinc/56/23/38/573562338.db2.gz BSPAAJTYDOQUAQ-DTWKUNHWSA-N 1 1 165.240 0.336 10 30 ACEEMO CN[C@@H](S)[C@H]1CC[N@@H+](C)C1 259614367 573562722 /nfs/dbraw/zinc/56/27/22/573562722.db2.gz YPRKYKBFFUAOKR-BQBZGAKWSA-N 1 1 160.286 0.413 10 30 ACEEMO CN[C@H](S)[C@@H]1CC[N@@H+](C)C1 259614370 573562755 /nfs/dbraw/zinc/56/27/55/573562755.db2.gz YPRKYKBFFUAOKR-RNFRBKRXSA-N 1 1 160.286 0.413 10 30 ACEEMO CCN(CC)[C@@H]1CC[NH2+]C[C@H]1C#N 259615032 573563077 /nfs/dbraw/zinc/56/30/77/573563077.db2.gz GIGDNWSWWGLHAS-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO CCN(CC)[C@H]1CC[NH2+]C[C@H]1C#N 259615042 573563563 /nfs/dbraw/zinc/56/35/63/573563563.db2.gz GIGDNWSWWGLHAS-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO CCNC(=O)NCC[NH2+]C[C@H](C)C#N 308622666 573563825 /nfs/dbraw/zinc/56/38/25/573563825.db2.gz XFZPBAWZLYWEAL-MRVPVSSYSA-N 1 1 198.270 0.055 10 30 ACEEMO [NH3+]CC#CCN1CCC[C@H]2COC[C@H]21 717484685 573564242 /nfs/dbraw/zinc/56/42/42/573564242.db2.gz CNODDYIMKINDRH-WDEREUQCSA-N 1 1 194.278 0.059 10 30 ACEEMO C#CCN(CC)C[C@@H]1C[NH2+]C[C@@H]1C 130372657 573564426 /nfs/dbraw/zinc/56/44/26/573564426.db2.gz JRHMGIVCHGTMPL-QWRGUYRKSA-N 1 1 180.295 0.797 10 30 ACEEMO C#CCCOc1cc(N)nc(N)[nH+]1 236349820 573564557 /nfs/dbraw/zinc/56/45/57/573564557.db2.gz MUPORIXLUMYEPW-UHFFFAOYSA-N 1 1 178.195 0.043 10 30 ACEEMO N[NH+]=C(N)SC(F)F 83590323 573564682 /nfs/dbraw/zinc/56/46/82/573564682.db2.gz MKDFKLWNHCJLTO-UHFFFAOYSA-N 1 1 141.146 0.131 10 30 ACEEMO CCNC(=O)NCC[NH2+]C[C@@H](C)C#N 308622670 573564972 /nfs/dbraw/zinc/56/49/72/573564972.db2.gz XFZPBAWZLYWEAL-QMMMGPOBSA-N 1 1 198.270 0.055 10 30 ACEEMO [NH3+]CC#CCN1CCC[C@@H]2COC[C@H]21 717484673 573566303 /nfs/dbraw/zinc/56/63/03/573566303.db2.gz CNODDYIMKINDRH-GHMZBOCLSA-N 1 1 194.278 0.059 10 30 ACEEMO C#CCN(CC)C[C@H](CC)C[NH3+] 130383479 573566543 /nfs/dbraw/zinc/56/65/43/573566543.db2.gz CAARXKKWQCVDKI-SNVBAGLBSA-N 1 1 168.284 0.926 10 30 ACEEMO [NH3+]CC#CCN1CCC[C@H]2COC[C@@H]21 717484682 573568118 /nfs/dbraw/zinc/56/81/18/573568118.db2.gz CNODDYIMKINDRH-QWRGUYRKSA-N 1 1 194.278 0.059 10 30 ACEEMO [NH3+]CC#CCN1CCC[C@@H]2COC[C@@H]21 717484679 573569132 /nfs/dbraw/zinc/56/91/32/573569132.db2.gz CNODDYIMKINDRH-MNOVXSKESA-N 1 1 194.278 0.059 10 30 ACEEMO C#CCNC[C@H](C)[N@@H+](C)C[C@H](C)OC 308624940 573570550 /nfs/dbraw/zinc/57/05/50/573570550.db2.gz VMXLAIWVGSGHDO-QWRGUYRKSA-N 1 1 198.310 0.564 10 30 ACEEMO C#CCNC[C@H](C)[N@H+](C)C[C@H](C)OC 308624940 573570553 /nfs/dbraw/zinc/57/05/53/573570553.db2.gz VMXLAIWVGSGHDO-QWRGUYRKSA-N 1 1 198.310 0.564 10 30 ACEEMO CCO[C@@]1(C=O)CCC[N@@H+](C)C1 257831862 573570784 /nfs/dbraw/zinc/57/07/84/573570784.db2.gz JTRWTRREBPHCCG-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C#CCNC(=[NH2+])c1ccccn1 144417938 573577850 /nfs/dbraw/zinc/57/78/50/573577850.db2.gz GMVWWYHTTCJBLU-UHFFFAOYSA-N 1 1 159.192 0.420 10 30 ACEEMO Cc1cc(C(N)=[NH+]N)sc1C 83631965 573575828 /nfs/dbraw/zinc/57/58/28/573575828.db2.gz WINFEWUXDAMRLN-UHFFFAOYSA-N 1 1 169.253 0.944 10 30 ACEEMO N#CCN1CCC[N@H+]2CCC[C@H]2C1 60079671 573576183 /nfs/dbraw/zinc/57/61/83/573576183.db2.gz OHLKZHVSUNAHPA-JTQLQIEISA-N 1 1 179.267 0.680 10 30 ACEEMO N#CCC[C@@H]1CCC[N@H+](CCO)C1 259517843 573576379 /nfs/dbraw/zinc/57/63/79/573576379.db2.gz WZKDTKCAYIOQJS-SNVBAGLBSA-N 1 1 182.267 0.994 10 30 ACEEMO C[N@H+]1CCC[C@H](CCNCC#N)C1 258790147 573577793 /nfs/dbraw/zinc/57/77/93/573577793.db2.gz MDEDAFWWUJZRJU-SNVBAGLBSA-N 1 1 181.283 0.831 10 30 ACEEMO C#CC[N@@H+](CCC)C[C@]1(N)CCOC1 130429952 573579675 /nfs/dbraw/zinc/57/96/75/573579675.db2.gz CYYCUTGUZNOROJ-LLVKDONJSA-N 1 1 196.294 0.449 10 30 ACEEMO C#CC[N@H+](CCC)C[C@]1(N)CCOC1 130429952 573579680 /nfs/dbraw/zinc/57/96/80/573579680.db2.gz CYYCUTGUZNOROJ-LLVKDONJSA-N 1 1 196.294 0.449 10 30 ACEEMO C[N@H+]1CC[C@@H](CC=O)C1 95931422 573578333 /nfs/dbraw/zinc/57/83/33/573578333.db2.gz NOZVWGYUAJTZIS-ZETCQYMHSA-N 1 1 127.187 0.527 10 30 ACEEMO C#CC[N@@H+](CCC)C[C@H]1COCCN1 130435792 573578426 /nfs/dbraw/zinc/57/84/26/573578426.db2.gz PTQABYSXSCUSRH-NSHDSACASA-N 1 1 196.294 0.320 10 30 ACEEMO O=C(C[NH2+]Cc1ccc(F)cc1)NO 90741773 573579866 /nfs/dbraw/zinc/57/98/66/573579866.db2.gz WJCIJJMILIDIKR-UHFFFAOYSA-N 1 1 198.197 0.421 10 30 ACEEMO CC(C)(C#N)CC[NH2+]CCN 83638699 573578703 /nfs/dbraw/zinc/57/87/03/573578703.db2.gz SSVPWZPCMWJPDF-UHFFFAOYSA-N 1 1 155.245 0.475 10 30 ACEEMO N#Cc1ccc2c(c1)C(=N)NC2=[NH2+] 144417520 573580500 /nfs/dbraw/zinc/58/05/00/573580500.db2.gz INYIRIRLWHMJMO-UHFFFAOYSA-N 1 1 170.175 0.812 10 30 ACEEMO CN(C)C[C@@H]1CCC[N@H+]1CC[C@@H]1CO1 308637872 573580603 /nfs/dbraw/zinc/58/06/03/573580603.db2.gz BQGKXVTUQCMMMQ-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO N#CCC[C@H]1CCC[N@H+](CCO)C1 259517841 573581127 /nfs/dbraw/zinc/58/11/27/573581127.db2.gz WZKDTKCAYIOQJS-JTQLQIEISA-N 1 1 182.267 0.994 10 30 ACEEMO CN([C@@H]1CC[N@@H+](C)C1)C(C)(C)C#N 258805609 573581202 /nfs/dbraw/zinc/58/12/02/573581202.db2.gz NQSTVZMOXXIFDT-SECBINFHSA-N 1 1 181.283 0.924 10 30 ACEEMO CCC[N@@H+](C)CCC(=O)NCC#N 308403887 573581545 /nfs/dbraw/zinc/58/15/45/573581545.db2.gz INRIJURCQGUMPT-UHFFFAOYSA-N 1 1 183.255 0.358 10 30 ACEEMO CN(C)C[C@@H]1CCC[N@H+]1CC[C@H]1CO1 308637871 573581903 /nfs/dbraw/zinc/58/19/03/573581903.db2.gz BQGKXVTUQCMMMQ-QWRGUYRKSA-N 1 1 198.310 0.801 10 30 ACEEMO C[N@H+]1CC[C@@H](c2cc(C#N)no2)C1 259116597 573582546 /nfs/dbraw/zinc/58/25/46/573582546.db2.gz DEPSLXDSBREOLT-SSDOTTSWSA-N 1 1 177.207 0.965 10 30 ACEEMO CC(C)(C#N)CCN1CC[NH2+]CC1=O 83640412 573582663 /nfs/dbraw/zinc/58/26/63/573582663.db2.gz YQZURMDYUNHKOS-UHFFFAOYSA-N 1 1 195.266 0.358 10 30 ACEEMO CN(C)C[C@H]1CCC[N@H+]1CC[C@@H]1CO1 308637868 573582987 /nfs/dbraw/zinc/58/29/87/573582987.db2.gz BQGKXVTUQCMMMQ-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO CN(C)C[C@H]1CCC[N@H+]1CC[C@H]1CO1 308637870 573585077 /nfs/dbraw/zinc/58/50/77/573585077.db2.gz BQGKXVTUQCMMMQ-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@@H+](C)CCn1cc(C#N)cn1 308402184 573584458 /nfs/dbraw/zinc/58/44/58/573584458.db2.gz HPQSGAVTALMYAL-UHFFFAOYSA-N 1 1 178.239 0.706 10 30 ACEEMO [NH3+][C@@H](C=O)c1cc[nH]c1 259115299 573584954 /nfs/dbraw/zinc/58/49/54/573584954.db2.gz BRBJHQMVVMIZOR-LURJTMIESA-N 1 1 124.143 0.213 10 30 ACEEMO C#CC[N@@H+](CCC)C[C@@H](N)COC 130447612 573586986 /nfs/dbraw/zinc/58/69/86/573586986.db2.gz CHJGFFWMFUOTQN-SNVBAGLBSA-N 1 1 184.283 0.305 10 30 ACEEMO C#CC[N@H+](CCC)C[C@@H](N)COC 130447612 573586992 /nfs/dbraw/zinc/58/69/92/573586992.db2.gz CHJGFFWMFUOTQN-SNVBAGLBSA-N 1 1 184.283 0.305 10 30 ACEEMO C#CC[N@H+](CCO)[C@H]1CCCSC1 308405263 573588658 /nfs/dbraw/zinc/58/86/58/573588658.db2.gz LFASGOLVHQDFCX-JTQLQIEISA-N 1 1 199.319 0.810 10 30 ACEEMO COC(=O)C#C[C@H]1CCC[N@@H+](C)C1 258063814 573589633 /nfs/dbraw/zinc/58/96/33/573589633.db2.gz DWRHASHRIPRAAV-SECBINFHSA-N 1 1 181.235 0.505 10 30 ACEEMO COC(=O)C#CC1CCC[N@H+](C)C1 258063814 573589637 /nfs/dbraw/zinc/58/96/37/573589637.db2.gz DWRHASHRIPRAAV-SECBINFHSA-N 1 1 181.235 0.505 10 30 ACEEMO C#CC[N@H+](CCO)[C@@H]1CCCSC1 308405264 573589650 /nfs/dbraw/zinc/58/96/50/573589650.db2.gz LFASGOLVHQDFCX-SNVBAGLBSA-N 1 1 199.319 0.810 10 30 ACEEMO COCC[NH+](CCOC)[C@H](C)C=O 78508278 573590286 /nfs/dbraw/zinc/59/02/86/573590286.db2.gz TXZUVZLIQRWKSM-SECBINFHSA-N 1 1 189.255 0.169 10 30 ACEEMO N#CCN(CC#N)Cc1cnc[nH]1 308404381 573589833 /nfs/dbraw/zinc/58/98/33/573589833.db2.gz KRPHQXFQVBLMOJ-UHFFFAOYSA-N 1 1 175.195 0.259 10 30 ACEEMO COC(=O)C#C[C@@H]1CCC[N@@H+](C)C1 258063815 573590121 /nfs/dbraw/zinc/59/01/21/573590121.db2.gz DWRHASHRIPRAAV-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO COC(=O)C#CC1CCC[N@H+](C)C1 258063815 573590124 /nfs/dbraw/zinc/59/01/24/573590124.db2.gz DWRHASHRIPRAAV-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO C#C[C@@H](C)NC(C)(C)C[NH+](C)C 308631105 573591675 /nfs/dbraw/zinc/59/16/75/573591675.db2.gz KRJJXSOTSFTBKZ-SECBINFHSA-N 1 1 168.284 0.938 10 30 ACEEMO C=C(CC)C[NH2+][C@H](C)c1nnnn1C 308632237 573594875 /nfs/dbraw/zinc/59/48/75/573594875.db2.gz ZKWYAWPHCQTCQR-MRVPVSSYSA-N 1 1 195.270 0.827 10 30 ACEEMO C[C@H]1C[N@H+](CCC=O)[C@@H](C)CC1=O 238455825 573595349 /nfs/dbraw/zinc/59/53/49/573595349.db2.gz ZXEWWKJJWQBOLY-IUCAKERBSA-N 1 1 183.251 0.875 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)[C@@H](C)CC1=O 238455825 573595355 /nfs/dbraw/zinc/59/53/55/573595355.db2.gz ZXEWWKJJWQBOLY-IUCAKERBSA-N 1 1 183.251 0.875 10 30 ACEEMO C[C@@H]1CC[N@@H+](C)C[C@H](O)[C@@H]1C#N 259524334 573595430 /nfs/dbraw/zinc/59/54/30/573595430.db2.gz DPXZQAKNXWXXKS-HLTSFMKQSA-N 1 1 168.240 0.459 10 30 ACEEMO C=C(CC)C[NH2+][C@@H](C)c1nnnn1C 308632245 573595636 /nfs/dbraw/zinc/59/56/36/573595636.db2.gz ZKWYAWPHCQTCQR-QMMMGPOBSA-N 1 1 195.270 0.827 10 30 ACEEMO N/C(C[N@H+]1CCC[C@@H]2CCC[C@H]21)=N\O 83701262 573596428 /nfs/dbraw/zinc/59/64/28/573596428.db2.gz IOFBEHOHHHGULZ-DTWKUNHWSA-N 1 1 197.282 0.997 10 30 ACEEMO C[C@@H]1CC[N@@H+](C)C[C@@H](O)[C@@H]1C#N 259524342 573596501 /nfs/dbraw/zinc/59/65/01/573596501.db2.gz DPXZQAKNXWXXKS-IWSPIJDZSA-N 1 1 168.240 0.459 10 30 ACEEMO C[C@@H]1CC[N@@H+](C)C[C@@H](O)[C@H]1C#N 259524340 573596749 /nfs/dbraw/zinc/59/67/49/573596749.db2.gz DPXZQAKNXWXXKS-HRDYMLBCSA-N 1 1 168.240 0.459 10 30 ACEEMO Cc1ncc([C@H](O)[C@H]([NH3+])CC#N)s1 259520786 573599888 /nfs/dbraw/zinc/59/98/88/573599888.db2.gz AWPGIVLPHRTRCY-HTRCEHHLSA-N 1 1 197.263 0.726 10 30 ACEEMO Cc1ncc([C@@H](O)[C@H]([NH3+])CC#N)s1 259520788 573600081 /nfs/dbraw/zinc/60/00/81/573600081.db2.gz AWPGIVLPHRTRCY-SVRRBLITSA-N 1 1 197.263 0.726 10 30 ACEEMO Cc1ncc(C[NH2+]CC#CCO)s1 717504848 573600139 /nfs/dbraw/zinc/60/01/39/573600139.db2.gz ABANDIIXSFKJNB-UHFFFAOYSA-N 1 1 196.275 0.537 10 30 ACEEMO Cc1ncc([C@H](O)[C@@H]([NH3+])CC#N)s1 259520787 573600163 /nfs/dbraw/zinc/60/01/63/573600163.db2.gz AWPGIVLPHRTRCY-POYBYMJQSA-N 1 1 197.263 0.726 10 30 ACEEMO N/C(C[N@H+]1CCC[C@H]2CCC[C@H]21)=N\O 83701259 573600164 /nfs/dbraw/zinc/60/01/64/573600164.db2.gz IOFBEHOHHHGULZ-RKDXNWHRSA-N 1 1 197.282 0.997 10 30 ACEEMO C[NH+](C)C1(C=O)CC1 259138160 573601276 /nfs/dbraw/zinc/60/12/76/573601276.db2.gz GLNWGPWZWYUMDM-UHFFFAOYSA-N 1 1 113.160 0.280 10 30 ACEEMO C=C[C@H]([C@H](C)O)[NH+]1CCOCC1 238457380 573601508 /nfs/dbraw/zinc/60/15/08/573601508.db2.gz ZLOPZHKIMQILBA-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO C[C@H]1CC(=O)[C@H](C)C[N@@H+]1CCC=O 238457522 573601651 /nfs/dbraw/zinc/60/16/51/573601651.db2.gz ZXEWWKJJWQBOLY-BDAKNGLRSA-N 1 1 183.251 0.875 10 30 ACEEMO C[C@H]1CC(=O)[C@H](C)C[N@H+]1CCC=O 238457522 573601654 /nfs/dbraw/zinc/60/16/54/573601654.db2.gz ZXEWWKJJWQBOLY-BDAKNGLRSA-N 1 1 183.251 0.875 10 30 ACEEMO C[NH2+][C@@H](C=O)c1ccc2c(c1)OCO2 259140600 573602759 /nfs/dbraw/zinc/60/27/59/573602759.db2.gz CATWBDBVSNKBHV-QMMMGPOBSA-N 1 1 193.202 0.875 10 30 ACEEMO C[NH+](C)[C@@H]1CCCN(CC[C@@H]2CO2)C1 308647483 573606502 /nfs/dbraw/zinc/60/65/02/573606502.db2.gz IBLWQHYCWRLJSN-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO CC[NH+]1CCN(CC(=O)CC#N)CC1 259140765 573603990 /nfs/dbraw/zinc/60/39/90/573603990.db2.gz DSVPCUKOOGVVRZ-UHFFFAOYSA-N 1 1 195.266 0.107 10 30 ACEEMO C[N@H+]1CCC[C@H](CC#N)[C@H](O)C1 259525642 573603993 /nfs/dbraw/zinc/60/39/93/573603993.db2.gz DSWIMICECANSBE-RKDXNWHRSA-N 1 1 168.240 0.603 10 30 ACEEMO C[N@H+]1CCC[C@@H](CC#N)[C@H](O)C1 259525638 573606283 /nfs/dbraw/zinc/60/62/83/573606283.db2.gz DSWIMICECANSBE-DTWKUNHWSA-N 1 1 168.240 0.603 10 30 ACEEMO CN(C)[C@@H]1CCC[N@@H+](CC[C@H]2CO2)C1 308647484 573605437 /nfs/dbraw/zinc/60/54/37/573605437.db2.gz IBLWQHYCWRLJSN-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO C[NH+](C)[C@@H]1CCCN(CC[C@H]2CO2)C1 308647484 573605446 /nfs/dbraw/zinc/60/54/46/573605446.db2.gz IBLWQHYCWRLJSN-MNOVXSKESA-N 1 1 198.310 0.801 10 30 ACEEMO CN(C)[C@H]1CCC[N@@H+](CC[C@@H]2CO2)C1 308647486 573605535 /nfs/dbraw/zinc/60/55/35/573605535.db2.gz IBLWQHYCWRLJSN-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO C[NH+](C)[C@H]1CCCN(CC[C@@H]2CO2)C1 308647486 573605543 /nfs/dbraw/zinc/60/55/43/573605543.db2.gz IBLWQHYCWRLJSN-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO C[NH2+][C@H](C=O)c1ccc2c(c1)OCO2 259140598 573605639 /nfs/dbraw/zinc/60/56/39/573605639.db2.gz CATWBDBVSNKBHV-MRVPVSSYSA-N 1 1 193.202 0.875 10 30 ACEEMO C=C[C@@H]([C@@H](C)O)[NH+]1CCOCC1 238446354 573606343 /nfs/dbraw/zinc/60/63/43/573606343.db2.gz ZLOPZHKIMQILBA-BDAKNGLRSA-N 1 1 171.240 0.254 10 30 ACEEMO CN(C)[C@@H]1CCC[N@@H+](CC[C@@H]2CO2)C1 308647483 573606497 /nfs/dbraw/zinc/60/64/97/573606497.db2.gz IBLWQHYCWRLJSN-GHMZBOCLSA-N 1 1 198.310 0.801 10 30 ACEEMO COCC[N@@H+]1CC[C@H](C#N)[C@H]1C 259125151 573608748 /nfs/dbraw/zinc/60/87/48/573608748.db2.gz CNKNZRQMTDFUMN-RKDXNWHRSA-N 1 1 168.240 0.867 10 30 ACEEMO COCC[N@H+]1CC[C@H](C#N)[C@H]1C 259125151 573608752 /nfs/dbraw/zinc/60/87/52/573608752.db2.gz CNKNZRQMTDFUMN-RKDXNWHRSA-N 1 1 168.240 0.867 10 30 ACEEMO C[N@H+]1CC[C@H](C(=O)C2(C#N)COC2)C1 259125513 573609009 /nfs/dbraw/zinc/60/90/09/573609009.db2.gz MAIDXSGCRWCWSP-QMMMGPOBSA-N 1 1 194.234 0.047 10 30 ACEEMO C[N@H+]1CC[C@@H](C(=O)C2(C#N)COC2)C1 259125508 573612362 /nfs/dbraw/zinc/61/23/62/573612362.db2.gz MAIDXSGCRWCWSP-MRVPVSSYSA-N 1 1 194.234 0.047 10 30 ACEEMO COCC[N@@H+]1CC[C@@H](C#N)[C@@H]1C 259125150 573612648 /nfs/dbraw/zinc/61/26/48/573612648.db2.gz CNKNZRQMTDFUMN-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO COCC[N@H+]1CC[C@@H](C#N)[C@@H]1C 259125150 573612653 /nfs/dbraw/zinc/61/26/53/573612653.db2.gz CNKNZRQMTDFUMN-IUCAKERBSA-N 1 1 168.240 0.867 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](C#N)N2CCCC2)C1 259529927 573615011 /nfs/dbraw/zinc/61/50/11/573615011.db2.gz BQFNKPQEGBHIPK-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO N#C[C@H]1CCC[N@H+](CCO)CC1 107457159 573615369 /nfs/dbraw/zinc/61/53/69/573615369.db2.gz RBRNXGHATAOGNT-VIFPVBQESA-N 1 1 168.240 0.604 10 30 ACEEMO C#CCC[C@H]([NH3+])c1nc[nH]n1 83746281 573615511 /nfs/dbraw/zinc/61/55/11/573615511.db2.gz OGLHMJHOSOBCIR-LURJTMIESA-N 1 1 150.185 0.218 10 30 ACEEMO N#CC[C@@H]1CC[N@H+](CCO)C1 107455443 573617774 /nfs/dbraw/zinc/61/77/74/573617774.db2.gz PHUVOPHOBGDKKQ-MRVPVSSYSA-N 1 1 154.213 0.214 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](C#N)N2CCCC2)C1 259529922 573617836 /nfs/dbraw/zinc/61/78/36/573617836.db2.gz BQFNKPQEGBHIPK-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](C#N)N2CCCC2)C1 259529929 573619104 /nfs/dbraw/zinc/61/91/04/573619104.db2.gz BQFNKPQEGBHIPK-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](C#N)N2CCCC2)C1 259529924 573619177 /nfs/dbraw/zinc/61/91/77/573619177.db2.gz BQFNKPQEGBHIPK-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO N#C[C@@H]1C[NH2+]CC[C@@H]1N1CCCCC1 259529841 573619430 /nfs/dbraw/zinc/61/94/30/573619430.db2.gz BPHNVUJRIUTFRB-MNOVXSKESA-N 1 1 193.294 0.974 10 30 ACEEMO C#CCCCC[NH2+][C@@H]1C(=O)OC[C@@H]1C 308644232 573620703 /nfs/dbraw/zinc/62/07/03/573620703.db2.gz GPVFIDMLYQQMDU-UWVGGRQHSA-N 1 1 195.262 0.941 10 30 ACEEMO C[N@H+]1CCC[C@@H](O)[C@H]1CCC#N 259530832 573620970 /nfs/dbraw/zinc/62/09/70/573620970.db2.gz FGVWYXSUDUVBLK-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C#CCCCC[NH2+][C@H]1C(=O)OC[C@H]1C 308644231 573621191 /nfs/dbraw/zinc/62/11/91/573621191.db2.gz GPVFIDMLYQQMDU-NXEZZACHSA-N 1 1 195.262 0.941 10 30 ACEEMO C[N@H+]1CC[C@H](c2c[nH]c(CC#N)n2)C1 259131726 573624199 /nfs/dbraw/zinc/62/41/99/573624199.db2.gz QZOHEZIOBVUNNO-QMMMGPOBSA-N 1 1 190.250 0.895 10 30 ACEEMO C[C@@H](C#N)CN[C@@H]1C[C@@H](C)[N@@H+](C)C1 126676722 573623125 /nfs/dbraw/zinc/62/31/25/573623125.db2.gz HXJDPPBQKOHJKK-IVZWLZJFSA-N 1 1 181.283 0.828 10 30 ACEEMO C[N@H+]1CC[C@@H](c2c[nH]c(CC#N)n2)C1 259131724 573623391 /nfs/dbraw/zinc/62/33/91/573623391.db2.gz QZOHEZIOBVUNNO-MRVPVSSYSA-N 1 1 190.250 0.895 10 30 ACEEMO C[C@]12CN=N[C@]1(C#N)C[NH2+]C2 238451531 573623686 /nfs/dbraw/zinc/62/36/86/573623686.db2.gz SQLPWMUOYZBSDR-NKWVEPMBSA-N 1 1 150.185 0.324 10 30 ACEEMO C[N@H+]1CCC[C@@H](O)[C@@H]1CCC#N 259530824 573623738 /nfs/dbraw/zinc/62/37/38/573623738.db2.gz FGVWYXSUDUVBLK-DTWKUNHWSA-N 1 1 168.240 0.745 10 30 ACEEMO C#CCCCC[NH2+][C@@H]1C(=O)OC[C@H]1C 308644234 573624481 /nfs/dbraw/zinc/62/44/81/573624481.db2.gz GPVFIDMLYQQMDU-ZJUUUORDSA-N 1 1 195.262 0.941 10 30 ACEEMO C[C@H](C#N)[C@@H](C)[NH2+]C[C@H]1CNC(=O)O1 308644848 573625179 /nfs/dbraw/zinc/62/51/79/573625179.db2.gz GZNXIZNOWQGBDH-PRJMDXOYSA-N 1 1 197.238 0.233 10 30 ACEEMO C=C(C)C[N@@H+](C)C[C@@H]1CNCCO1 126674601 573624744 /nfs/dbraw/zinc/62/47/44/573624744.db2.gz QNALWKIRFLMZHP-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@H+](CCO)CCOCCC 233231532 573625123 /nfs/dbraw/zinc/62/51/23/573625123.db2.gz BCHKIQMXGQEFEX-UHFFFAOYSA-N 1 1 187.283 0.893 10 30 ACEEMO C[C@H](C#N)[C@H](C)[NH2+]C[C@H]1CNC(=O)O1 308644834 573625144 /nfs/dbraw/zinc/62/51/44/573625144.db2.gz GZNXIZNOWQGBDH-CSMHCCOUSA-N 1 1 197.238 0.233 10 30 ACEEMO C#CCNCC[N@H+]1CC[C@](C)(OC)C1 308660631 573625948 /nfs/dbraw/zinc/62/59/48/573625948.db2.gz PQRPCLSMOFMVPI-NSHDSACASA-N 1 1 196.294 0.320 10 30 ACEEMO C#CCNCC[N@@H+]1CC[C@](C)(OC)C1 308660631 573625953 /nfs/dbraw/zinc/62/59/53/573625953.db2.gz PQRPCLSMOFMVPI-NSHDSACASA-N 1 1 196.294 0.320 10 30 ACEEMO N#CC1([C@H]([NH3+])c2cccnc2)COC1 259132069 573626030 /nfs/dbraw/zinc/62/60/30/573626030.db2.gz AWWIFEYHVIJUFE-SECBINFHSA-N 1 1 189.218 0.622 10 30 ACEEMO C=CCN[C@H](C[NH3+])CCC 83759346 573626314 /nfs/dbraw/zinc/62/63/14/573626314.db2.gz PXVWXUFRBWFHTR-QMMMGPOBSA-N 1 1 142.246 0.889 10 30 ACEEMO C[NH+](C)C1CCN(CC[C@@H]2CO2)CC1 308660579 573628064 /nfs/dbraw/zinc/62/80/64/573628064.db2.gz POJZWDOQNLOLLU-LLVKDONJSA-N 1 1 198.310 0.801 10 30 ACEEMO C[C@H](C#N)N[C@@H]1CCC[N@@H+](C)C1 258824401 573630740 /nfs/dbraw/zinc/63/07/40/573630740.db2.gz PKABLSGINPPSFI-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C=C(C)c1nnc([C@@H]([NH3+])[C@@H](C)O)o1 238460090 573633032 /nfs/dbraw/zinc/63/30/32/573633032.db2.gz SZPHXAGUCUJFGC-RITPCOANSA-N 1 1 183.211 0.483 10 30 ACEEMO C[C@@H]([NH2+]CC#CCO)c1ccncn1 717516111 573633459 /nfs/dbraw/zinc/63/34/59/573633459.db2.gz WGFRWSWKWQVATA-SECBINFHSA-N 1 1 191.234 0.123 10 30 ACEEMO C[NH2+][C@H](C=O)c1cccnc1 259134085 573633744 /nfs/dbraw/zinc/63/37/44/573633744.db2.gz BSMOSGADBXTHDT-MRVPVSSYSA-N 1 1 150.181 0.541 10 30 ACEEMO C[C@H]([NH2+]CC#CCO)c1ccncn1 717516113 573633951 /nfs/dbraw/zinc/63/39/51/573633951.db2.gz WGFRWSWKWQVATA-VIFPVBQESA-N 1 1 191.234 0.123 10 30 ACEEMO C=CC[N@@H+](C)CCCNC(=O)C=NO 254852271 573636716 /nfs/dbraw/zinc/63/67/16/573636716.db2.gz SBHAPPAEDOSGBF-UHFFFAOYSA-N 1 1 199.254 0.071 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H](O)[C@@H](OC)C1 686247655 573641674 /nfs/dbraw/zinc/64/16/74/573641674.db2.gz BDASIHQYULKGFU-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO C[N@H+]1CCC[C@@H](C(O)=CC=O)C1 259538668 573642620 /nfs/dbraw/zinc/64/26/20/573642620.db2.gz BQIJRBIEPYWCML-MRVPVSSYSA-N 1 1 169.224 0.486 10 30 ACEEMO COC[C@](C)(C#N)N1CC[NH+](C)CC1 83804628 573644429 /nfs/dbraw/zinc/64/44/29/573644429.db2.gz RUARDZZZCKJNBB-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H](O)[C@H](OC)C1 686247654 573639686 /nfs/dbraw/zinc/63/96/86/573639686.db2.gz BDASIHQYULKGFU-DTWKUNHWSA-N 1 1 171.240 0.254 10 30 ACEEMO CC[C@](C)(C#N)N1CC[NH+](C)CC1 83804640 573641788 /nfs/dbraw/zinc/64/17/88/573641788.db2.gz XVEBDWPRFTXDKR-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO C[NH+]1CCN([C@](C)(C#N)C2CC2)CC1 83804625 573642083 /nfs/dbraw/zinc/64/20/83/573642083.db2.gz UPLPIBSYVDFZPE-LLVKDONJSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@@H+]1CCC[C@@H](C(=O)C=CO)C1 259538668 573642625 /nfs/dbraw/zinc/64/26/25/573642625.db2.gz BQIJRBIEPYWCML-MRVPVSSYSA-N 1 1 169.224 0.486 10 30 ACEEMO C[N@H+]1CCC[C@@H](C(=O)C=CO)C1 259538668 573642629 /nfs/dbraw/zinc/64/26/29/573642629.db2.gz BQIJRBIEPYWCML-MRVPVSSYSA-N 1 1 169.224 0.486 10 30 ACEEMO C[NH+]1CCN([C@@H](C#N)C2CC2)CC1 83804634 573642713 /nfs/dbraw/zinc/64/27/13/573642713.db2.gz YRRDAGWBWJAUKI-JTQLQIEISA-N 1 1 179.267 0.536 10 30 ACEEMO COC[C@@](C)(C#N)N1CC[NH+](C)CC1 83804629 573643697 /nfs/dbraw/zinc/64/36/97/573643697.db2.gz RUARDZZZCKJNBB-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO N#CCNC(=O)C[NH2+]Cc1ccoc1 130675151 573643949 /nfs/dbraw/zinc/64/39/49/573643949.db2.gz HJUVDQBISZVOHR-UHFFFAOYSA-N 1 1 193.206 0.009 10 30 ACEEMO CN(C)CCC[NH2+]CCS 107785933 573646079 /nfs/dbraw/zinc/64/60/79/573646079.db2.gz RUPGFMVBNKDTER-UHFFFAOYSA-N 1 1 162.302 0.458 10 30 ACEEMO C[NH+]1CCN(C2(C#N)CCC2)CC1 83804601 573644626 /nfs/dbraw/zinc/64/46/26/573644626.db2.gz OVDCGSAGJOCKAY-UHFFFAOYSA-N 1 1 179.267 0.680 10 30 ACEEMO C[N@H+]1CC[C@@H]2CC[C@H](C#N)CN2CC1 259540584 573644906 /nfs/dbraw/zinc/64/49/06/573644906.db2.gz CMOXGFUOIYCXGL-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO CC[C@@](C)(C#N)N1CC[NH+](C)CC1 83804638 573645010 /nfs/dbraw/zinc/64/50/10/573645010.db2.gz XVEBDWPRFTXDKR-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO C[N@H+]1CC[C@@H]2CC[C@@H](C#N)CN2CC1 259540587 573645085 /nfs/dbraw/zinc/64/50/85/573645085.db2.gz CMOXGFUOIYCXGL-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C#CCOCC[NH2+][C@H](C)CCN(C)C 308654364 573645149 /nfs/dbraw/zinc/64/51/49/573645149.db2.gz NAAQSZQJTRRUCZ-LLVKDONJSA-N 1 1 198.310 0.566 10 30 ACEEMO Cc1[nH]c(=O)n(CC[NH+](C)C)c1C#N 259540704 573645319 /nfs/dbraw/zinc/64/53/19/573645319.db2.gz CNIYZDRUIJUECY-UHFFFAOYSA-N 1 1 194.238 0.330 10 30 ACEEMO C[N@H+]1CC[C@H]2CC[C@@H](C#N)CN2CC1 259540590 573645449 /nfs/dbraw/zinc/64/54/49/573645449.db2.gz CMOXGFUOIYCXGL-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[NH+]1CCN([C@H](C#N)C2CC2)CC1 83804636 573645498 /nfs/dbraw/zinc/64/54/98/573645498.db2.gz YRRDAGWBWJAUKI-SNVBAGLBSA-N 1 1 179.267 0.536 10 30 ACEEMO C#CCOCC[NH2+][C@@H](C)CCN(C)C 308654365 573645656 /nfs/dbraw/zinc/64/56/56/573645656.db2.gz NAAQSZQJTRRUCZ-NSHDSACASA-N 1 1 198.310 0.566 10 30 ACEEMO C[C@@H](CN1CCCC1=O)[NH2+]CCC#N 308654127 573646258 /nfs/dbraw/zinc/64/62/58/573646258.db2.gz MWPZKANJUIRDIR-VIFPVBQESA-N 1 1 195.266 0.501 10 30 ACEEMO C[NH+]1CCN([C@@](C)(C#N)C2CC2)CC1 83804626 573646403 /nfs/dbraw/zinc/64/64/03/573646403.db2.gz UPLPIBSYVDFZPE-NSHDSACASA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CCC[C@H](C(=O)[C@@H]2CO2)C1 259150024 573648153 /nfs/dbraw/zinc/64/81/53/573648153.db2.gz KJKITZLWBGPLCP-YUMQZZPRSA-N 1 1 169.224 0.296 10 30 ACEEMO CCCN1CC[NH+](CC[C@H]2CO2)CC1 308658076 573650520 /nfs/dbraw/zinc/65/05/20/573650520.db2.gz OJUAWTRRURWNBC-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO C[N@H+](CC[C@H]1CO1)CCN1CCCC1 308656677 573652218 /nfs/dbraw/zinc/65/22/18/573652218.db2.gz NUSRJWPPTCZWNA-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO C[N@@H+](CC[C@H]1CO1)CCN1CCCC1 308656677 573652224 /nfs/dbraw/zinc/65/22/24/573652224.db2.gz NUSRJWPPTCZWNA-NSHDSACASA-N 1 1 198.310 0.803 10 30 ACEEMO C[NH2+][C@@H](CS)[C@H]1CCN(C)C1 259151734 573652295 /nfs/dbraw/zinc/65/22/95/573652295.db2.gz NAIHRVHUJOKIPN-YUMQZZPRSA-N 1 1 174.313 0.456 10 30 ACEEMO C[N@H+](CC[C@@H]1CO1)CCN1CCCC1 308656676 573652359 /nfs/dbraw/zinc/65/23/59/573652359.db2.gz NUSRJWPPTCZWNA-LLVKDONJSA-N 1 1 198.310 0.803 10 30 ACEEMO C[N@@H+](CC[C@@H]1CO1)CCN1CCCC1 308656676 573652363 /nfs/dbraw/zinc/65/23/63/573652363.db2.gz NUSRJWPPTCZWNA-LLVKDONJSA-N 1 1 198.310 0.803 10 30 ACEEMO CN(C)[C@H](C=O)[C@H]1CC[N@@H+](C)C1 259543430 573652468 /nfs/dbraw/zinc/65/24/68/573652468.db2.gz NWXZIZWLHSSMGB-DTWKUNHWSA-N 1 1 170.256 0.067 10 30 ACEEMO CN(C)[C@H](C=O)[C@@H]1CC[N@@H+](C)C1 259543434 573652519 /nfs/dbraw/zinc/65/25/19/573652519.db2.gz NWXZIZWLHSSMGB-RKDXNWHRSA-N 1 1 170.256 0.067 10 30 ACEEMO CCCN1CC[NH+](CC[C@@H]2CO2)CC1 308658075 573652598 /nfs/dbraw/zinc/65/25/98/573652598.db2.gz OJUAWTRRURWNBC-LLVKDONJSA-N 1 1 198.310 0.803 10 30 ACEEMO CC[N@H+]1CC[C@H](N(C)CC#N)C1 258506341 573652798 /nfs/dbraw/zinc/65/27/98/573652798.db2.gz DTQOLOOAYPTKIC-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO CN(C)[C@@H](C=O)[C@@H]1CC[N@@H+](C)C1 259543427 573654109 /nfs/dbraw/zinc/65/41/09/573654109.db2.gz NWXZIZWLHSSMGB-BDAKNGLRSA-N 1 1 170.256 0.067 10 30 ACEEMO C[NH2+][C@H](CS)[C@H]1CCN(C)C1 259151726 573654146 /nfs/dbraw/zinc/65/41/46/573654146.db2.gz NAIHRVHUJOKIPN-JGVFFNPUSA-N 1 1 174.313 0.456 10 30 ACEEMO CCO[C@@]1(C=O)CC[N@@H+](C)C1 258508623 573654200 /nfs/dbraw/zinc/65/42/00/573654200.db2.gz LBYOREIFUUDUQO-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO C[N@H+](CC=O)CCC1CCOCC1 258848001 573658085 /nfs/dbraw/zinc/65/80/85/573658085.db2.gz IRFZWBWDXOWGBP-UHFFFAOYSA-N 1 1 185.267 0.934 10 30 ACEEMO C[N@H+]1CC[C@@H](C(C)(C)C[NH2+]CC=O)C1 258848005 573657985 /nfs/dbraw/zinc/65/79/85/573657985.db2.gz IRJGKHMMBREIRB-SNVBAGLBSA-N 1 1 198.310 0.753 10 30 ACEEMO C[C@H]([NH2+][C@@H](C)[C@@H](C)C#N)C(=O)N(C)C 308665787 573660490 /nfs/dbraw/zinc/66/04/90/573660490.db2.gz SKVIXTDTYPNPFW-CIUDSAMLSA-N 1 1 197.282 0.601 10 30 ACEEMO C=C[C@@H](CO)[NH2+][C@@H](C)c1ccncn1 717522892 573661379 /nfs/dbraw/zinc/66/13/79/573661379.db2.gz AWAPYBHAMWVHFJ-IUCAKERBSA-N 1 1 193.250 0.674 10 30 ACEEMO C[C@H]([NH2+][C@@H](C)[C@H](C)C#N)C(=O)N(C)C 308665790 573661642 /nfs/dbraw/zinc/66/16/42/573661642.db2.gz SKVIXTDTYPNPFW-VGMNWLOBSA-N 1 1 197.282 0.601 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1nc(C)c[nH]1 717522824 573661764 /nfs/dbraw/zinc/66/17/64/573661764.db2.gz AHBUBFKEYXMTOE-QMMMGPOBSA-N 1 1 181.239 0.355 10 30 ACEEMO Cn1cnc2c1CC[NH2+][C@@H]2CCC#N 259544265 573662307 /nfs/dbraw/zinc/66/23/07/573662307.db2.gz CVWULGQBZFUWNS-MRVPVSSYSA-N 1 1 190.250 0.911 10 30 ACEEMO C[C@H]([NH2+][C@H](C)[C@H](C)C#N)C(=O)N(C)C 308665788 573664909 /nfs/dbraw/zinc/66/49/09/573664909.db2.gz SKVIXTDTYPNPFW-HLTSFMKQSA-N 1 1 197.282 0.601 10 30 ACEEMO C#C[C@H](CC)N[C@H](C)C1C[NH2+]C1 686248455 573665907 /nfs/dbraw/zinc/66/59/07/573665907.db2.gz RXGPTSHLJDIANT-PSASIEDQSA-N 1 1 166.268 0.596 10 30 ACEEMO C[N@@H+](CCC=O)[C@H]1CN2CCC1CC2 308661604 573666975 /nfs/dbraw/zinc/66/69/75/573666975.db2.gz QCLKPRAVKUOVRG-NSHDSACASA-N 1 1 196.294 0.601 10 30 ACEEMO C[N@@H+](CCC=O)[C@@H]1CN2CCC1CC2 308661603 573666303 /nfs/dbraw/zinc/66/63/03/573666303.db2.gz QCLKPRAVKUOVRG-LLVKDONJSA-N 1 1 196.294 0.601 10 30 ACEEMO C#C[C@@H](CC)N[C@H](C)C1C[NH2+]C1 686248467 573666058 /nfs/dbraw/zinc/66/60/58/573666058.db2.gz RXGPTSHLJDIANT-SCZZXKLOSA-N 1 1 166.268 0.596 10 30 ACEEMO Cn1ccnc1C[N@H+](C)CC[C@H]1CO1 308661296 573666869 /nfs/dbraw/zinc/66/68/69/573666869.db2.gz PWZKJLFGISHKAO-VIFPVBQESA-N 1 1 195.266 0.641 10 30 ACEEMO Cn1ccnc1C[N@@H+](C)CC[C@H]1CO1 308661296 573666875 /nfs/dbraw/zinc/66/68/75/573666875.db2.gz PWZKJLFGISHKAO-VIFPVBQESA-N 1 1 195.266 0.641 10 30 ACEEMO Cn1ccnc1C[N@H+](C)CC[C@@H]1CO1 308661295 573669569 /nfs/dbraw/zinc/66/95/69/573669569.db2.gz PWZKJLFGISHKAO-SECBINFHSA-N 1 1 195.266 0.641 10 30 ACEEMO Cn1ccnc1C[N@@H+](C)CC[C@@H]1CO1 308661295 573669576 /nfs/dbraw/zinc/66/95/76/573669576.db2.gz PWZKJLFGISHKAO-SECBINFHSA-N 1 1 195.266 0.641 10 30 ACEEMO C[C@@H]1NC[C@@H]2CCC[N@H+]2[C@H]1CC#N 259547103 573673621 /nfs/dbraw/zinc/67/36/21/573673621.db2.gz CQUVMIVNRJXAMD-GUBZILKMSA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H]1NC[C@H]2CCC[N@@H+]2[C@@H]1CC#N 259547105 573670751 /nfs/dbraw/zinc/67/07/51/573670751.db2.gz CQUVMIVNRJXAMD-IVZWLZJFSA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H]1NC[C@H]2CCC[N@H+]2[C@@H]1CC#N 259547105 573670754 /nfs/dbraw/zinc/67/07/54/573670754.db2.gz CQUVMIVNRJXAMD-IVZWLZJFSA-N 1 1 179.267 0.725 10 30 ACEEMO C=C[C@@H]1CCCC[N@@H+]1CCC(N)=O 308411273 573671269 /nfs/dbraw/zinc/67/12/69/573671269.db2.gz ONJAJPWCBIXYML-SECBINFHSA-N 1 1 182.267 0.902 10 30 ACEEMO CN(CS)[C@H]1CC[N@@H+](C)C1 258866861 573671531 /nfs/dbraw/zinc/67/15/31/573671531.db2.gz GGRIWFBDVMAMGV-ZETCQYMHSA-N 1 1 160.286 0.510 10 30 ACEEMO C[C@@H]1NC[C@H]2CCC[N@@H+]2[C@H]1CC#N 259547100 573671687 /nfs/dbraw/zinc/67/16/87/573671687.db2.gz CQUVMIVNRJXAMD-AEJSXWLSSA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H]1NC[C@H]2CCC[N@H+]2[C@H]1CC#N 259547100 573671691 /nfs/dbraw/zinc/67/16/91/573671691.db2.gz CQUVMIVNRJXAMD-AEJSXWLSSA-N 1 1 179.267 0.725 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@H](C(N)=O)C1 308411155 573671943 /nfs/dbraw/zinc/67/19/43/573671943.db2.gz OJUXQLWJGLJIFT-VIFPVBQESA-N 1 1 182.267 0.760 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CC[C@@H]1CC 308412378 573672053 /nfs/dbraw/zinc/67/20/53/573672053.db2.gz PAEMBOQQWFARDK-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@@H](C(N)=O)C1 308411144 573672254 /nfs/dbraw/zinc/67/22/54/573672254.db2.gz OJUXQLWJGLJIFT-SECBINFHSA-N 1 1 182.267 0.760 10 30 ACEEMO C=C[C@H]1CCCC[N@@H+]1CCC(N)=O 308411281 573672887 /nfs/dbraw/zinc/67/28/87/573672887.db2.gz ONJAJPWCBIXYML-VIFPVBQESA-N 1 1 182.267 0.902 10 30 ACEEMO C[N@@H+]1CC[C@H](CCNCS)C1 258866815 573672961 /nfs/dbraw/zinc/67/29/61/573672961.db2.gz GGHAXVNVCUJFEV-QMMMGPOBSA-N 1 1 174.313 0.805 10 30 ACEEMO C[N@H+]1CC[C@H](CCNCS)C1 258866815 573672968 /nfs/dbraw/zinc/67/29/68/573672968.db2.gz GGHAXVNVCUJFEV-QMMMGPOBSA-N 1 1 174.313 0.805 10 30 ACEEMO C[N@H+](CCCC#N)C[C@@H]1CNCCO1 126759769 573672976 /nfs/dbraw/zinc/67/29/76/573672976.db2.gz BMMCYCGGXNOVKB-JTQLQIEISA-N 1 1 197.282 0.210 10 30 ACEEMO C[N@@H+](CCCC#N)C[C@@H]1CNCCO1 126759769 573672980 /nfs/dbraw/zinc/67/29/80/573672980.db2.gz BMMCYCGGXNOVKB-JTQLQIEISA-N 1 1 197.282 0.210 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CC[C@H]1CC 308412377 573673116 /nfs/dbraw/zinc/67/31/16/573673116.db2.gz PAEMBOQQWFARDK-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO C[N@H+](CCCC#N)C[C@H]1CNCCO1 126759989 573673312 /nfs/dbraw/zinc/67/33/12/573673312.db2.gz BMMCYCGGXNOVKB-SNVBAGLBSA-N 1 1 197.282 0.210 10 30 ACEEMO C[N@@H+](CCCC#N)C[C@H]1CNCCO1 126759989 573673318 /nfs/dbraw/zinc/67/33/18/573673318.db2.gz BMMCYCGGXNOVKB-SNVBAGLBSA-N 1 1 197.282 0.210 10 30 ACEEMO C[C@@H]1NC[C@@H]2CCC[N@@H+]2[C@H]1CC#N 259547103 573673610 /nfs/dbraw/zinc/67/36/10/573673610.db2.gz CQUVMIVNRJXAMD-GUBZILKMSA-N 1 1 179.267 0.725 10 30 ACEEMO CN(CS)[C@@H]1CC[N@@H+](C)C1 258866856 573674120 /nfs/dbraw/zinc/67/41/20/573674120.db2.gz GGRIWFBDVMAMGV-SSDOTTSWSA-N 1 1 160.286 0.510 10 30 ACEEMO Cc1[nH+]ccn1-c1cnc(C#N)n1C 259546991 573674328 /nfs/dbraw/zinc/67/43/28/573674328.db2.gz CORVBIJTFNVRIQ-UHFFFAOYSA-N 1 1 187.206 0.786 10 30 ACEEMO C[C@@H]1NC[C@@H]2CCC[N@@H+]2[C@@H]1CC#N 259547108 573674728 /nfs/dbraw/zinc/67/47/28/573674728.db2.gz CQUVMIVNRJXAMD-LPEHRKFASA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H]1NC[C@@H]2CCC[N@H+]2[C@@H]1CC#N 259547108 573674733 /nfs/dbraw/zinc/67/47/33/573674733.db2.gz CQUVMIVNRJXAMD-LPEHRKFASA-N 1 1 179.267 0.725 10 30 ACEEMO C#CC[N@@H+](C)C/C=C(/C)C(=O)OC 308414811 573674996 /nfs/dbraw/zinc/67/49/96/573674996.db2.gz MXKJPLOVAISAEW-TWGQIWQCSA-N 1 1 181.235 0.671 10 30 ACEEMO C#CC[N@H+](C)C/C=C(/C)C(=O)OC 308414811 573675002 /nfs/dbraw/zinc/67/50/02/573675002.db2.gz MXKJPLOVAISAEW-TWGQIWQCSA-N 1 1 181.235 0.671 10 30 ACEEMO C[N@H+]1CC[C@@H]2C[C@@H](C#N)N[C@H]2C1 259548706 573676350 /nfs/dbraw/zinc/67/63/50/573676350.db2.gz BNZUUAVPCOOEAW-VGMNWLOBSA-N 1 1 165.240 0.192 10 30 ACEEMO C#CC[N@@H+](CCO)CCOC=C 238693597 573676632 /nfs/dbraw/zinc/67/66/32/573676632.db2.gz MGDFJMAKAUHJAM-UHFFFAOYSA-N 1 1 169.224 0.074 10 30 ACEEMO C#CC[N@@H+](C)C/C=C(\C)C(=O)OC 308414809 573676797 /nfs/dbraw/zinc/67/67/97/573676797.db2.gz MXKJPLOVAISAEW-RMKNXTFCSA-N 1 1 181.235 0.671 10 30 ACEEMO C#CC[N@H+](C)C/C=C(\C)C(=O)OC 308414809 573676799 /nfs/dbraw/zinc/67/67/99/573676799.db2.gz MXKJPLOVAISAEW-RMKNXTFCSA-N 1 1 181.235 0.671 10 30 ACEEMO C[N@H+]1CC[C@@H]2C[C@H](C#N)N[C@@H]2C1 259548705 573677955 /nfs/dbraw/zinc/67/79/55/573677955.db2.gz BNZUUAVPCOOEAW-IWSPIJDZSA-N 1 1 165.240 0.192 10 30 ACEEMO C[N@H+]1CC[C@@H]2C[C@H](C#N)N[C@H]2C1 259548702 573678252 /nfs/dbraw/zinc/67/82/52/573678252.db2.gz BNZUUAVPCOOEAW-HLTSFMKQSA-N 1 1 165.240 0.192 10 30 ACEEMO N/C(=N/O)[C@@H]1CCC[N@H+]1CC1CCC1 83839218 573678255 /nfs/dbraw/zinc/67/82/55/573678255.db2.gz YASRPAOGTSOTPN-VIFPVBQESA-N 1 1 197.282 0.997 10 30 ACEEMO N/C(=N/O)[C@H]1CCC[N@H+]1CC1CCC1 83839216 573678336 /nfs/dbraw/zinc/67/83/36/573678336.db2.gz YASRPAOGTSOTPN-SECBINFHSA-N 1 1 197.282 0.997 10 30 ACEEMO C[N@H+]1CC[C@H](c2nc(CC=O)co2)C1 258090261 573678435 /nfs/dbraw/zinc/67/84/35/573678435.db2.gz MWWFUTDHMMOTBL-QMMMGPOBSA-N 1 1 194.234 0.835 10 30 ACEEMO C[C@H]1CCC[N@H+]1CC#CCO 717529925 573680644 /nfs/dbraw/zinc/68/06/44/573680644.db2.gz CBFRTTWDRFRBLL-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO N#C[C@H]1CCCc2nc3c(n21)C[NH2+]C3 259548923 573680732 /nfs/dbraw/zinc/68/07/32/573680732.db2.gz CTJKSPHDKUDOHS-SSDOTTSWSA-N 1 1 188.234 0.887 10 30 ACEEMO C[C@@H](C#N)OCC[N@@H+](C)[C@@H](C)CO 308415588 573681098 /nfs/dbraw/zinc/68/10/98/573681098.db2.gz QOOVFQUVMJBXCK-IUCAKERBSA-N 1 1 186.255 0.228 10 30 ACEEMO C#C[C@H]([NH2+][C@@H](C)CC#N)[C@@H]1CCOC1 308670998 573684134 /nfs/dbraw/zinc/68/41/34/573684134.db2.gz VCLABMPQEUHRQK-AXFHLTTASA-N 1 1 192.262 0.916 10 30 ACEEMO C#C[C@H]([NH2+][C@H](C)CC#N)[C@@H]1CCOC1 308671011 573683551 /nfs/dbraw/zinc/68/35/51/573683551.db2.gz VCLABMPQEUHRQK-MXWKQRLJSA-N 1 1 192.262 0.916 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](CCCCF)C1 308420772 573683699 /nfs/dbraw/zinc/68/36/99/573683699.db2.gz SVRZQRJUTPGZHN-JTQLQIEISA-N 1 1 185.242 0.806 10 30 ACEEMO C[C@@H](CCC#N)NC[C@H](O)C[NH+](C)C 308672485 573684054 /nfs/dbraw/zinc/68/40/54/573684054.db2.gz VJNFGUVYMFRHEB-UWVGGRQHSA-N 1 1 199.298 0.191 10 30 ACEEMO C[C@@H](CCC#N)NC[C@@H](O)C[NH+](C)C 308672486 573684617 /nfs/dbraw/zinc/68/46/17/573684617.db2.gz VJNFGUVYMFRHEB-VHSXEESVSA-N 1 1 199.298 0.191 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](CCCCF)C1 308420773 573684764 /nfs/dbraw/zinc/68/47/64/573684764.db2.gz SVRZQRJUTPGZHN-SNVBAGLBSA-N 1 1 185.242 0.806 10 30 ACEEMO C[N@H+]1CC[C@H](NCC2(C#N)CC2)C1 258880008 573684812 /nfs/dbraw/zinc/68/48/12/573684812.db2.gz IVDRZJVBWVDSHB-VIFPVBQESA-N 1 1 179.267 0.584 10 30 ACEEMO C[C@H](CCC#N)NC[C@@H](O)C[NH+](C)C 308672484 573685055 /nfs/dbraw/zinc/68/50/55/573685055.db2.gz VJNFGUVYMFRHEB-NXEZZACHSA-N 1 1 199.298 0.191 10 30 ACEEMO N#CCC1(CN2CC[NH2+]CC2=O)CC1 83855234 573685211 /nfs/dbraw/zinc/68/52/11/573685211.db2.gz XGKSVMMQYXPNOW-UHFFFAOYSA-N 1 1 193.250 0.112 10 30 ACEEMO Cc1ccc([C@@H]([NH3+])CN)cc1C#N 238478982 573686928 /nfs/dbraw/zinc/68/69/28/573686928.db2.gz ARXFTCIKTPPYPD-JTQLQIEISA-N 1 1 175.235 0.825 10 30 ACEEMO C[N@@H+]1CC[C@@H](NCC2(C#N)CC2)C1 258878398 573687118 /nfs/dbraw/zinc/68/71/18/573687118.db2.gz IVDRZJVBWVDSHB-SECBINFHSA-N 1 1 179.267 0.584 10 30 ACEEMO C#CCN(C)C[C@H]1CC[C@H](C[NH2+]C)O1 130845709 573688129 /nfs/dbraw/zinc/68/81/29/573688129.db2.gz QTXCVDMQIZKKAE-GHMZBOCLSA-N 1 1 196.294 0.318 10 30 ACEEMO Cc1cc(C#N)c(O)c([C@H]([NH3+])CN)c1 238478883 573688530 /nfs/dbraw/zinc/68/85/30/573688530.db2.gz UDGSIBLVSLEROJ-SECBINFHSA-N 1 1 191.234 0.531 10 30 ACEEMO C#CCN(C)C[C@@H]1CC[C@@H](C[NH2+]C)O1 130845955 573689023 /nfs/dbraw/zinc/68/90/23/573689023.db2.gz QTXCVDMQIZKKAE-QWRGUYRKSA-N 1 1 196.294 0.318 10 30 ACEEMO Cc1cc(C#N)c(O)c([C@H]([NH3+])CO)c1 238478896 573689032 /nfs/dbraw/zinc/68/90/32/573689032.db2.gz NIRMWADSBYEXTE-SECBINFHSA-N 1 1 192.218 0.564 10 30 ACEEMO Cc1cc(C#N)c(O)c([C@@H]([NH3+])CO)c1 238478759 573689172 /nfs/dbraw/zinc/68/91/72/573689172.db2.gz NIRMWADSBYEXTE-VIFPVBQESA-N 1 1 192.218 0.564 10 30 ACEEMO C#CCN(C)C[C@@H]1CC[C@H](C[NH2+]C)O1 130846187 573689490 /nfs/dbraw/zinc/68/94/90/573689490.db2.gz QTXCVDMQIZKKAE-MNOVXSKESA-N 1 1 196.294 0.318 10 30 ACEEMO C#CCN(C)C[C@H]1CC[C@@H](C[NH2+]C)O1 130845502 573689830 /nfs/dbraw/zinc/68/98/30/573689830.db2.gz QTXCVDMQIZKKAE-WDEREUQCSA-N 1 1 196.294 0.318 10 30 ACEEMO C[N@H+]1CC[C@@H](c2ccnc(C#N)n2)C1 259165580 573695510 /nfs/dbraw/zinc/69/55/10/573695510.db2.gz SZJFXQPPGFPWLJ-MRVPVSSYSA-N 1 1 188.234 0.767 10 30 ACEEMO C[C@H]1C[N@H+]2CCCC[C@@H]2CN1CC=O 86930462 573700280 /nfs/dbraw/zinc/70/02/80/573700280.db2.gz KWNQMEMYSVRAOO-WDEREUQCSA-N 1 1 196.294 0.744 10 30 ACEEMO CN[C@@H]([C@H]1CC[N@@H+](C)C1)C1(C#N)CC1 259168934 573700283 /nfs/dbraw/zinc/70/02/83/573700283.db2.gz DFAPPWJWCIGLEP-UWVGGRQHSA-N 1 1 193.294 0.830 10 30 ACEEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1CCC=O 86932901 573700784 /nfs/dbraw/zinc/70/07/84/573700784.db2.gz ILEMOGZADQRJQP-WDEREUQCSA-N 1 1 196.294 0.744 10 30 ACEEMO C[C@@H]1C[C@@H](N2CCCC2)[C@H](C#N)C[NH2+]1 259618369 573699326 /nfs/dbraw/zinc/69/93/26/573699326.db2.gz HDHVGMDLQJWPNS-GMTAPVOTSA-N 1 1 193.294 0.972 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1[C@@H](C[NH3+])C1(F)F 715172240 573699348 /nfs/dbraw/zinc/69/93/48/573699348.db2.gz AILJRPIRHYMEEM-HTQZYQBOSA-N 1 1 190.237 0.944 10 30 ACEEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1CC=O 86932889 573699364 /nfs/dbraw/zinc/69/93/64/573699364.db2.gz MGYLHMXCSSMYHN-VHSXEESVSA-N 1 1 182.267 0.354 10 30 ACEEMO C[C@@H]1C[C@H](N2CCCC2)[C@@H](C#N)C[NH2+]1 259618376 573700884 /nfs/dbraw/zinc/70/08/84/573700884.db2.gz HDHVGMDLQJWPNS-VWYCJHECSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1C[C@@H]1CO1 86932459 573699499 /nfs/dbraw/zinc/69/94/99/573699499.db2.gz MSNXHPXOMUHWTP-HBNTYKKESA-N 1 1 196.294 0.554 10 30 ACEEMO O=CCCN1CC[N@H+]2CCC[C@@H]2C1 86933046 573700890 /nfs/dbraw/zinc/70/08/90/573700890.db2.gz FLHWTJZVJFHENS-SNVBAGLBSA-N 1 1 182.267 0.355 10 30 ACEEMO C1C[C@@H]2CN(C[C@@H]3CO3)CC[N@H+]2C1 86932460 573699602 /nfs/dbraw/zinc/69/96/02/573699602.db2.gz QHTMFPVVDVSVEY-NXEZZACHSA-N 1 1 182.267 0.165 10 30 ACEEMO C[C@@H](C#N)CN1CC[N@H+]2CCC[C@@H]2C1 86932474 573699613 /nfs/dbraw/zinc/69/96/13/573699613.db2.gz JUTCVYYZPJABPJ-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO O=CCN1CC[N@H+]2CCCC[C@H]2C1 86929957 573700228 /nfs/dbraw/zinc/70/02/28/573700228.db2.gz CMTQVUDCAXYRMW-JTQLQIEISA-N 1 1 182.267 0.355 10 30 ACEEMO C[C@@H]1C[C@H](N2CCCC2)[C@H](C#N)C[NH2+]1 259618372 573700250 /nfs/dbraw/zinc/70/02/50/573700250.db2.gz HDHVGMDLQJWPNS-MXWKQRLJSA-N 1 1 193.294 0.972 10 30 ACEEMO C1CC[N@@H+]2CCN(C[C@@H]3CO3)C[C@@H]2C1 86929873 573700372 /nfs/dbraw/zinc/70/03/72/573700372.db2.gz WHTIQAYWVFIRBD-WDEREUQCSA-N 1 1 196.294 0.555 10 30 ACEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CC=O 86932887 573700423 /nfs/dbraw/zinc/70/04/23/573700423.db2.gz MGYLHMXCSSMYHN-NXEZZACHSA-N 1 1 182.267 0.354 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1[C@@H](C[NH3+])C1(F)F 715172243 573700716 /nfs/dbraw/zinc/70/07/16/573700716.db2.gz AILJRPIRHYMEEM-SFYZADRCSA-N 1 1 190.237 0.944 10 30 ACEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CCC=O 86932900 573701494 /nfs/dbraw/zinc/70/14/94/573701494.db2.gz ILEMOGZADQRJQP-GHMZBOCLSA-N 1 1 196.294 0.744 10 30 ACEEMO C[C@@H]1C[C@@H](N2CCCC2)[C@@H](C#N)C[NH2+]1 259618374 573701294 /nfs/dbraw/zinc/70/12/94/573701294.db2.gz HDHVGMDLQJWPNS-OUAUKWLOSA-N 1 1 193.294 0.972 10 30 ACEEMO O=CCC[N@H+]1CCN2CCCC[C@H]2C1 86929963 573701306 /nfs/dbraw/zinc/70/13/06/573701306.db2.gz YJFGVNDDRKENRY-NSHDSACASA-N 1 1 196.294 0.746 10 30 ACEEMO O=CCCN1CC[N@@H+]2CCCC[C@H]2C1 86929963 573701310 /nfs/dbraw/zinc/70/13/10/573701310.db2.gz YJFGVNDDRKENRY-NSHDSACASA-N 1 1 196.294 0.746 10 30 ACEEMO O=CCCN1CC[N@H+]2CCCC[C@H]2C1 86929963 573701316 /nfs/dbraw/zinc/70/13/16/573701316.db2.gz YJFGVNDDRKENRY-NSHDSACASA-N 1 1 196.294 0.746 10 30 ACEEMO Cc1cc(C#N)ccc1[C@H]([NH3+])CN 238483103 573702037 /nfs/dbraw/zinc/70/20/37/573702037.db2.gz VREZZVAOLNJCMJ-SNVBAGLBSA-N 1 1 175.235 0.825 10 30 ACEEMO C=C[C@@H]([C@H](C)O)[NH+]1CCOCC1 238483575 573704527 /nfs/dbraw/zinc/70/45/27/573704527.db2.gz ZLOPZHKIMQILBA-IUCAKERBSA-N 1 1 171.240 0.254 10 30 ACEEMO C[C@H](CCO)[NH2+][C@@H]1CCCO[C@H]1C#N 308693510 573707375 /nfs/dbraw/zinc/70/73/75/573707375.db2.gz NEXCXCGFANCMNL-BBBLOLIVSA-N 1 1 198.266 0.418 10 30 ACEEMO C#CC[N@@H+](CC)C[C@@H](O)C(F)(F)F 308422420 573707535 /nfs/dbraw/zinc/70/75/35/573707535.db2.gz PDOMGOLTXLJGJC-SSDOTTSWSA-N 1 1 195.184 0.865 10 30 ACEEMO C#CC[N@H+](CC)C[C@@H](O)C(F)(F)F 308422420 573707541 /nfs/dbraw/zinc/70/75/41/573707541.db2.gz PDOMGOLTXLJGJC-SSDOTTSWSA-N 1 1 195.184 0.865 10 30 ACEEMO C[C@H](CCO)[NH2+][C@H]1CCCO[C@@H]1C#N 308693515 573707776 /nfs/dbraw/zinc/70/77/76/573707776.db2.gz NEXCXCGFANCMNL-KXUCPTDWSA-N 1 1 198.266 0.418 10 30 ACEEMO Cc1cccc(C(N)=[NH+]N)c1F 75851318 573708292 /nfs/dbraw/zinc/70/82/92/573708292.db2.gz SSTVFXXGNNEPSZ-UHFFFAOYSA-N 1 1 167.187 0.713 10 30 ACEEMO C[C@H](CCO)[NH2+][C@H]1CCCO[C@H]1C#N 308693528 573710148 /nfs/dbraw/zinc/71/01/48/573710148.db2.gz NEXCXCGFANCMNL-UTLUCORTSA-N 1 1 198.266 0.418 10 30 ACEEMO C[C@]([NH3+])(C#N)CCOCC(F)F 130787435 573710370 /nfs/dbraw/zinc/71/03/70/573710370.db2.gz WSQMICWQQQQWPM-SSDOTTSWSA-N 1 1 178.182 0.899 10 30 ACEEMO C#CCNCC[NH2+]Cc1ccoc1 130774233 573712147 /nfs/dbraw/zinc/71/21/47/573712147.db2.gz JDXNFECJZPNVGN-UHFFFAOYSA-N 1 1 178.235 0.592 10 30 ACEEMO C[C@@H](CC#N)[NH+]1CCC1 108280074 573716030 /nfs/dbraw/zinc/71/60/30/573716030.db2.gz JZUGBSDFPHOFQT-ZETCQYMHSA-N 1 1 124.187 0.994 10 30 ACEEMO C#CCN(C)[C@H](C)[C@@H](C)C[NH2+]C 130864776 573716485 /nfs/dbraw/zinc/71/64/85/573716485.db2.gz ZPWZNIBBDNAOAD-VHSXEESVSA-N 1 1 168.284 0.795 10 30 ACEEMO C#CCN(C)[C@H](C)[C@H](C)C[NH2+]C 130864998 573717216 /nfs/dbraw/zinc/71/72/16/573717216.db2.gz ZPWZNIBBDNAOAD-NXEZZACHSA-N 1 1 168.284 0.795 10 30 ACEEMO CC(C)C1C[NH+](CC=O)C1 108281201 573717772 /nfs/dbraw/zinc/71/77/72/573717772.db2.gz IRHPBKIQDOTSRW-UHFFFAOYSA-N 1 1 141.214 0.773 10 30 ACEEMO CCC[N@H+]1CC[C@@H](NCC#N)C1 258512380 573717868 /nfs/dbraw/zinc/71/78/68/573717868.db2.gz FJUCRDHOBCIDFD-SECBINFHSA-N 1 1 167.256 0.584 10 30 ACEEMO C#CCN(C)[C@@H](C)[C@H](C)C[NH2+]C 130865430 573718605 /nfs/dbraw/zinc/71/86/05/573718605.db2.gz ZPWZNIBBDNAOAD-ZJUUUORDSA-N 1 1 168.284 0.795 10 30 ACEEMO C=CC[NH2+]Cc1nonc1C 69794425 573720033 /nfs/dbraw/zinc/72/00/33/573720033.db2.gz XXPHWKXOBFEIEM-UHFFFAOYSA-N 1 1 153.185 0.654 10 30 ACEEMO CC[N@H+]1CC[C@H]([C@@H](O)CS)C1 258105495 573720133 /nfs/dbraw/zinc/72/01/33/573720133.db2.gz KNFODHUDLGLSDS-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO CC[C@H]1CC[N@@H+](CC=O)C1 108281196 573720623 /nfs/dbraw/zinc/72/06/23/573720623.db2.gz YMDSAEJFUCRGNO-QMMMGPOBSA-N 1 1 141.214 0.917 10 30 ACEEMO C[N@H+]1CC[C@H](n2nccc2CC#N)C1 257856819 573720724 /nfs/dbraw/zinc/72/07/24/573720724.db2.gz QBGKSYBKJFUCKY-JTQLQIEISA-N 1 1 190.250 0.826 10 30 ACEEMO CC[C@@H]1CC[N@@H+](CC=O)C1 108281195 573721633 /nfs/dbraw/zinc/72/16/33/573721633.db2.gz YMDSAEJFUCRGNO-MRVPVSSYSA-N 1 1 141.214 0.917 10 30 ACEEMO COC(=O)c1nc(C[NH3+])sc1C#N 84248535 573722159 /nfs/dbraw/zinc/72/21/59/573722159.db2.gz QTGSBXPAUSOJIS-UHFFFAOYSA-N 1 1 197.219 0.260 10 30 ACEEMO CC[N@H+]1CC[C@@H]([C@H](O)CS)C1 258105486 573722578 /nfs/dbraw/zinc/72/25/78/573722578.db2.gz KNFODHUDLGLSDS-HTQZYQBOSA-N 1 1 175.297 0.619 10 30 ACEEMO C[N@H+]1CC[C@@H](n2nccc2CC#N)C1 257856821 573722635 /nfs/dbraw/zinc/72/26/35/573722635.db2.gz QBGKSYBKJFUCKY-SNVBAGLBSA-N 1 1 190.250 0.826 10 30 ACEEMO C[C@@H](C=O)C[NH+]1CCOCC1 108284025 573722665 /nfs/dbraw/zinc/72/26/65/573722665.db2.gz WRHJAWJCWPFMFC-MRVPVSSYSA-N 1 1 157.213 0.154 10 30 ACEEMO C=C(C)c1nnc([C@@H]([NH3+])[C@H](C)O)o1 238495482 573723139 /nfs/dbraw/zinc/72/31/39/573723139.db2.gz SZPHXAGUCUJFGC-WDSKDSINSA-N 1 1 183.211 0.483 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1nccn1C 308426171 573724761 /nfs/dbraw/zinc/72/47/61/573724761.db2.gz WWOYMZIDJGEFHA-QMMMGPOBSA-N 1 1 181.239 0.057 10 30 ACEEMO C[C@H](C=O)C[NH+]1CCOCC1 108284022 573725637 /nfs/dbraw/zinc/72/56/37/573725637.db2.gz WRHJAWJCWPFMFC-QMMMGPOBSA-N 1 1 157.213 0.154 10 30 ACEEMO COCCCC[N@@H+](C)C/C(N)=N/O 130910850 573726243 /nfs/dbraw/zinc/72/62/43/573726243.db2.gz BSQLAFAGNQWBEZ-UHFFFAOYSA-N 1 1 189.259 0.091 10 30 ACEEMO C#CCN(CC)[C@H](C)CC[NH3+] 130911880 573726521 /nfs/dbraw/zinc/72/65/21/573726521.db2.gz DINGWQAHZXUFFY-SECBINFHSA-N 1 1 154.257 0.679 10 30 ACEEMO C#CCN(CC)[C@@H](C)CC[NH2+]C 130904952 573726711 /nfs/dbraw/zinc/72/67/11/573726711.db2.gz VPCVNXKWGPZZEC-JTQLQIEISA-N 1 1 168.284 0.940 10 30 ACEEMO N#Cc1cc([C@@H]([NH3+])CO)cc(F)c1O 258108676 573727457 /nfs/dbraw/zinc/72/74/57/573727457.db2.gz PKOFPRNEKNIVMP-QMMMGPOBSA-N 1 1 196.181 0.395 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](CO)CS)C1 258107852 573728882 /nfs/dbraw/zinc/72/88/82/573728882.db2.gz KSHQDMHCMFWYKS-JGVFFNPUSA-N 1 1 175.297 0.476 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](CO)CS)C1 258107861 573729525 /nfs/dbraw/zinc/72/95/25/573729525.db2.gz KSHQDMHCMFWYKS-YUMQZZPRSA-N 1 1 175.297 0.476 10 30 ACEEMO C=CCC[N@H+]1[C@H]2CC[C@@H]1CC(=O)NC2 238058129 573730330 /nfs/dbraw/zinc/73/03/30/573730330.db2.gz HSERAFHPUFDXTO-ZJUUUORDSA-N 1 1 194.278 0.915 10 30 ACEEMO C[N@H+]1C[C@@H]2CC[C@H](C1)C2(N)C#N 108285728 573729974 /nfs/dbraw/zinc/72/99/74/573729974.db2.gz FGLMTWRXHBVGFL-JVHMLUBASA-N 1 1 165.240 0.179 10 30 ACEEMO CC[NH+]1CCN(C(=O)CS)CC1 84003371 573734224 /nfs/dbraw/zinc/73/42/24/573734224.db2.gz CVGRTBJZSKQCNT-UHFFFAOYSA-N 1 1 188.296 0.080 10 30 ACEEMO CC[NH+]1CC(n2nccc2CC#N)C1 257851845 573732702 /nfs/dbraw/zinc/73/27/02/573732702.db2.gz PBAHGZPYWYRTJM-UHFFFAOYSA-N 1 1 190.250 0.826 10 30 ACEEMO C#CC[N@H+](CC)[C@@H](C)[C@@H](C)C[NH3+] 130920440 573732717 /nfs/dbraw/zinc/73/27/17/573732717.db2.gz NIBFUJGRUJRVOD-UWVGGRQHSA-N 1 1 168.284 0.925 10 30 ACEEMO C[N@H+]1CC[C@@H](c2nc(CC=O)no2)C1 258110501 573733253 /nfs/dbraw/zinc/73/32/53/573733253.db2.gz SSIUTGXQWPAKGX-SSDOTTSWSA-N 1 1 195.222 0.230 10 30 ACEEMO C#CCN(CC)[C@H]1CC[C@@H]1C[NH3+] 130921507 573733431 /nfs/dbraw/zinc/73/34/31/573733431.db2.gz JDADPDYCKVVMGX-ZJUUUORDSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CC[N@H+](CC)[C@H](C)[C@@H](C)C[NH3+] 130920620 573734491 /nfs/dbraw/zinc/73/44/91/573734491.db2.gz NIBFUJGRUJRVOD-VHSXEESVSA-N 1 1 168.284 0.925 10 30 ACEEMO C[N@H+]1CC[C@H](c2nc(CC=O)no2)C1 258110502 573733884 /nfs/dbraw/zinc/73/38/84/573733884.db2.gz SSIUTGXQWPAKGX-ZETCQYMHSA-N 1 1 195.222 0.230 10 30 ACEEMO CC[C@@H](C#N)SC(=N)NC(N)=[NH2+] 215754538 573733995 /nfs/dbraw/zinc/73/39/95/573733995.db2.gz AUHYGZYDABMZLC-BYPYZUCNSA-N 1 1 185.256 0.230 10 30 ACEEMO CC[N@H+]1CCCN(CC=O)CC1 108289006 573734083 /nfs/dbraw/zinc/73/40/83/573734083.db2.gz YCUYEJPJLCXPRJ-UHFFFAOYSA-N 1 1 170.256 0.213 10 30 ACEEMO C[N@H+]1CCCN(C(=O)CS)CC1 84003381 573737073 /nfs/dbraw/zinc/73/70/73/573737073.db2.gz CRVXKARGRVNRDL-UHFFFAOYSA-N 1 1 188.296 0.080 10 30 ACEEMO C#C[C@@H]([NH3+])c1nccn1C 122406076 573736949 /nfs/dbraw/zinc/73/69/49/573736949.db2.gz KSPRPRSYJKUYHY-ZCFIWIBFSA-N 1 1 135.170 0.053 10 30 ACEEMO C[N@H+]1CCC[C@H](NC(=O)CS)C1 84003727 573737358 /nfs/dbraw/zinc/73/73/58/573737358.db2.gz MZPLZKMCGWMLTA-ZETCQYMHSA-N 1 1 188.296 0.127 10 30 ACEEMO C[N@H+]1CCC[C@@H](NC(=O)CS)C1 84003730 573737788 /nfs/dbraw/zinc/73/77/88/573737788.db2.gz MZPLZKMCGWMLTA-SSDOTTSWSA-N 1 1 188.296 0.127 10 30 ACEEMO N#CCCC[NH2+]Cc1c[nH]c(=N)o1 393559735 573740154 /nfs/dbraw/zinc/74/01/54/573740154.db2.gz YELQFQLURGNQQK-UHFFFAOYSA-N 1 1 180.211 0.481 10 30 ACEEMO CCC[C@H]([NH2+][C@H](C)CC#N)C(N)=O 308426869 573741108 /nfs/dbraw/zinc/74/11/08/573741108.db2.gz RQQOBKFPEHSZQP-SFYZADRCSA-N 1 1 183.255 0.532 10 30 ACEEMO C[C@H]1CN(C(=O)CS)CC[N@@H+]1C 84004994 573741734 /nfs/dbraw/zinc/74/17/34/573741734.db2.gz XZNPIMUYPYXDHU-ZETCQYMHSA-N 1 1 188.296 0.079 10 30 ACEEMO C[C@H]1CN(C(=O)CS)CC[N@H+]1C 84004994 573741737 /nfs/dbraw/zinc/74/17/37/573741737.db2.gz XZNPIMUYPYXDHU-ZETCQYMHSA-N 1 1 188.296 0.079 10 30 ACEEMO C=CCOCCC[N@@H+](C)CCCO 308427444 573742396 /nfs/dbraw/zinc/74/23/96/573742396.db2.gz RTQODGLCYXCGDY-UHFFFAOYSA-N 1 1 187.283 0.893 10 30 ACEEMO C[N@@H+]1CC[C@@H](c2noc(CC=O)n2)C1 258115132 573741922 /nfs/dbraw/zinc/74/19/22/573741922.db2.gz SWJMDFZPRYXSLJ-SSDOTTSWSA-N 1 1 195.222 0.230 10 30 ACEEMO C[N@H+]1CC[C@@H](c2noc(CC=O)n2)C1 258115132 573741927 /nfs/dbraw/zinc/74/19/27/573741927.db2.gz SWJMDFZPRYXSLJ-SSDOTTSWSA-N 1 1 195.222 0.230 10 30 ACEEMO C=C(CC)CSC(=N)NC(N)=[NH2+] 215783405 573743202 /nfs/dbraw/zinc/74/32/02/573743202.db2.gz SJQKIEOGSCFIJA-UHFFFAOYSA-N 1 1 186.284 0.894 10 30 ACEEMO C=C[C@@H](C)[N@@H+](C)C[C@@H]1CNCCO1 126908218 573743259 /nfs/dbraw/zinc/74/32/59/573743259.db2.gz ACLBDLCNMDNVLS-ZJUUUORDSA-N 1 1 184.283 0.481 10 30 ACEEMO N=C(NC(N)=[NH2+])SCc1ccco1 215776929 573743329 /nfs/dbraw/zinc/74/33/29/573743329.db2.gz CPSYKPYDOBXLQQ-UHFFFAOYSA-N 1 1 198.251 0.721 10 30 ACEEMO C[N@H+]1CCN2CCC[C@H](CC#N)[C@H]2C1 259563982 573743338 /nfs/dbraw/zinc/74/33/38/573743338.db2.gz FIKXQIORCJRFPD-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1C#CC=O 258102693 573743344 /nfs/dbraw/zinc/74/33/44/573743344.db2.gz HFLNQKKMFHKBCQ-SECBINFHSA-N 1 1 151.209 0.673 10 30 ACEEMO C=CCCSC(=N)NC(N)=[NH2+] 215766230 573743395 /nfs/dbraw/zinc/74/33/95/573743395.db2.gz PSOGNONTMJDRTG-UHFFFAOYSA-N 1 1 172.257 0.504 10 30 ACEEMO C[N@@H+]1CC[C@H](c2noc(CC=O)n2)C1 258115134 573743404 /nfs/dbraw/zinc/74/34/04/573743404.db2.gz SWJMDFZPRYXSLJ-ZETCQYMHSA-N 1 1 195.222 0.230 10 30 ACEEMO C[N@H+]1CC[C@H](c2noc(CC=O)n2)C1 258115134 573743408 /nfs/dbraw/zinc/74/34/08/573743408.db2.gz SWJMDFZPRYXSLJ-ZETCQYMHSA-N 1 1 195.222 0.230 10 30 ACEEMO CC[C@H](C)CSC(=N)NC(N)=[NH2+] 215782202 573743805 /nfs/dbraw/zinc/74/38/05/573743805.db2.gz VWKJBSJBRICOFZ-YFKPBYRVSA-N 1 1 188.300 0.974 10 30 ACEEMO N=C(NC(N)=[NH2+])SCc1ccno1 215770641 573743836 /nfs/dbraw/zinc/74/38/36/573743836.db2.gz LJSJPAOZTCRANR-UHFFFAOYSA-N 1 1 199.239 0.116 10 30 ACEEMO C=C(C)COCCN[C@@H](C)C1C[NH2+]C1 686255056 573743939 /nfs/dbraw/zinc/74/39/39/573743939.db2.gz VOEHRRPIFLEVEB-JTQLQIEISA-N 1 1 198.310 0.777 10 30 ACEEMO C[N@H+]1CCN2CCC[C@@H](CC#N)[C@H]2C1 259563985 573743992 /nfs/dbraw/zinc/74/39/92/573743992.db2.gz FIKXQIORCJRFPD-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CCN2CCC[C@@H](CC#N)[C@@H]2C1 259563984 573744078 /nfs/dbraw/zinc/74/40/78/573744078.db2.gz FIKXQIORCJRFPD-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@@H+](CC=O)CCc1ccc[nH]1 258903643 573746637 /nfs/dbraw/zinc/74/66/37/573746637.db2.gz OJSSEENLCDDJJL-UHFFFAOYSA-N 1 1 166.224 0.688 10 30 ACEEMO C[N@H+](CC=O)CCc1ccc[nH]1 258903643 573746638 /nfs/dbraw/zinc/74/66/38/573746638.db2.gz OJSSEENLCDDJJL-UHFFFAOYSA-N 1 1 166.224 0.688 10 30 ACEEMO C=CCCCSC(=N)NC(N)=[NH2+] 215779135 573746794 /nfs/dbraw/zinc/74/67/94/573746794.db2.gz KGABPQMPHRNMSL-UHFFFAOYSA-N 1 1 186.284 0.894 10 30 ACEEMO C[N@H+]1CCC[C@@H](C2(C#N)COC2)C1 259175200 573749505 /nfs/dbraw/zinc/74/95/05/573749505.db2.gz JQDKGTIKZKKNRH-SECBINFHSA-N 1 1 180.251 0.868 10 30 ACEEMO CN(CCCC#N)[C@H]1CC[N@@H+](C)C1 258907228 573751831 /nfs/dbraw/zinc/75/18/31/573751831.db2.gz LQQIHHMZQDMFKL-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CN1CC[C@H]([N@H+](C)CCCC#N)C1 258907228 573751836 /nfs/dbraw/zinc/75/18/36/573751836.db2.gz LQQIHHMZQDMFKL-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CN1CC[C@H]([N@@H+](C)CCCC#N)C1 258907228 573751841 /nfs/dbraw/zinc/75/18/41/573751841.db2.gz LQQIHHMZQDMFKL-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO C[C@@H]1CC[C@@H](C)[N@H+](C[C@H](N)C#N)C1 84052462 573753047 /nfs/dbraw/zinc/75/30/47/573753047.db2.gz LCXVCEQHOGEJQH-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@@H]1CC[C@@H](C)[N@@H+](C[C@H](N)C#N)C1 84052462 573753050 /nfs/dbraw/zinc/75/30/50/573753050.db2.gz LCXVCEQHOGEJQH-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO CCN1CC[N@@H+](CCS)C[C@@H]1C 87051869 573759350 /nfs/dbraw/zinc/75/93/50/573759350.db2.gz RZPCHHJSZQFCBN-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO N#C[C@@H]1CC[N@H+]2CCSC[C@@H]12 259564828 573757661 /nfs/dbraw/zinc/75/76/61/573757661.db2.gz CPJJPXJLGRRVEU-YUMQZZPRSA-N 1 1 168.265 0.947 10 30 ACEEMO CN1CCC[N@@H+](CCS)CC1 87056301 573757723 /nfs/dbraw/zinc/75/77/23/573757723.db2.gz YVNDQXKEZFFKAJ-UHFFFAOYSA-N 1 1 174.313 0.554 10 30 ACEEMO CN1CCC[C@@H]([N@@H+](C)CCS)C1 87051205 573757748 /nfs/dbraw/zinc/75/77/48/573757748.db2.gz YZVZAQKPZFSZLQ-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CC[C@@H]1C[N@@H+](CCS)CCN1C 87052304 573757928 /nfs/dbraw/zinc/75/79/28/573757928.db2.gz YLBDZWFONNCNAC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CC[C@@H]1CN(CCS)CC[N@@H+]1C 87052304 573757932 /nfs/dbraw/zinc/75/79/32/573757932.db2.gz YLBDZWFONNCNAC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CC[C@@H]1CN(CCS)CC[N@H+]1C 87052304 573757939 /nfs/dbraw/zinc/75/79/39/573757939.db2.gz YLBDZWFONNCNAC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCS)CCN1C 87051092 573758050 /nfs/dbraw/zinc/75/80/50/573758050.db2.gz KICMVZSNXNBMBW-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@@H]1CN(CCCS)CC[N@@H+]1C 87051092 573758056 /nfs/dbraw/zinc/75/80/56/573758056.db2.gz KICMVZSNXNBMBW-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@@H]1CN(CCCS)CC[N@H+]1C 87051092 573758063 /nfs/dbraw/zinc/75/80/63/573758063.db2.gz KICMVZSNXNBMBW-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@H](O)C[N@@H+](C)CCCS 87050536 573758254 /nfs/dbraw/zinc/75/82/54/573758254.db2.gz KAGBHOWMUCTWSU-ZETCQYMHSA-N 1 1 163.286 0.619 10 30 ACEEMO CC(C)C[N@@H+](CCO)CCC#N 43417554 573758501 /nfs/dbraw/zinc/75/85/01/573758501.db2.gz AEQGJOYHLDYNET-UHFFFAOYSA-N 1 1 170.256 0.850 10 30 ACEEMO C1CC1[NH+]1CCN(CC[C@H]2CO2)CC1 308708795 573758568 /nfs/dbraw/zinc/75/85/68/573758568.db2.gz XQVVDIWBCWAMRR-NSHDSACASA-N 1 1 196.294 0.555 10 30 ACEEMO O[C@H]1CC[N@@H+](CC2(CS)CC2)C1 87051719 573758589 /nfs/dbraw/zinc/75/85/89/573758589.db2.gz JLSHLOQEFKHQFX-QMMMGPOBSA-N 1 1 187.308 0.763 10 30 ACEEMO C1CC1[NH+]1CCN(CC[C@@H]2CO2)CC1 308708794 573758822 /nfs/dbraw/zinc/75/88/22/573758822.db2.gz XQVVDIWBCWAMRR-LLVKDONJSA-N 1 1 196.294 0.555 10 30 ACEEMO CN1CCC[N@@H+](CCCS)CC1 87056286 573758853 /nfs/dbraw/zinc/75/88/53/573758853.db2.gz ADFWRKAKFRVXOJ-UHFFFAOYSA-N 1 1 188.340 0.944 10 30 ACEEMO C[N@@H+]1CCCN(CCCS)CC1 87056286 573758859 /nfs/dbraw/zinc/75/88/59/573758859.db2.gz ADFWRKAKFRVXOJ-UHFFFAOYSA-N 1 1 188.340 0.944 10 30 ACEEMO C[N@H+]1CCCN(CCCS)CC1 87056286 573758861 /nfs/dbraw/zinc/75/88/61/573758861.db2.gz ADFWRKAKFRVXOJ-UHFFFAOYSA-N 1 1 188.340 0.944 10 30 ACEEMO C[C@H]1CC[C@H](C)[N@@H+](C/C(N)=N/O)C1 84050854 573758998 /nfs/dbraw/zinc/75/89/98/573758998.db2.gz XDQDMAMCVQCUMY-YUMQZZPRSA-N 1 1 185.271 0.853 10 30 ACEEMO CC[C@H]1C[N@@H+](CCS)CCN1C 87052307 573759160 /nfs/dbraw/zinc/75/91/60/573759160.db2.gz YLBDZWFONNCNAC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CC[C@H]1CN(CCS)CC[N@@H+]1C 87052307 573759161 /nfs/dbraw/zinc/75/91/61/573759161.db2.gz YLBDZWFONNCNAC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CC[C@H]1CN(CCS)CC[N@H+]1C 87052307 573759168 /nfs/dbraw/zinc/75/91/68/573759168.db2.gz YLBDZWFONNCNAC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO N#C[C@H]1CC[N@H+]2CCSC[C@@H]12 259564824 573759282 /nfs/dbraw/zinc/75/92/82/573759282.db2.gz CPJJPXJLGRRVEU-SFYZADRCSA-N 1 1 168.265 0.947 10 30 ACEEMO CC[N@@H+]1CCN(CCS)C[C@@H]1C 87051869 573759355 /nfs/dbraw/zinc/75/93/55/573759355.db2.gz RZPCHHJSZQFCBN-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CC[N@H+]1CCN(CCS)C[C@@H]1C 87051869 573759360 /nfs/dbraw/zinc/75/93/60/573759360.db2.gz RZPCHHJSZQFCBN-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CC[NH+]1CCN(CCS)CC1 87055691 573759540 /nfs/dbraw/zinc/75/95/40/573759540.db2.gz ZBYOVSPOHJYOKL-UHFFFAOYSA-N 1 1 174.313 0.554 10 30 ACEEMO O[C@@H]1CC[N@@H+](CCCS)C1 87051602 573759876 /nfs/dbraw/zinc/75/98/76/573759876.db2.gz IRDWNFJBBXFDRO-SSDOTTSWSA-N 1 1 161.270 0.373 10 30 ACEEMO C[N@H+]1CC[C@H](C[NH2+]CCCS)C1 258920134 573759602 /nfs/dbraw/zinc/75/96/02/573759602.db2.gz QIGCXJSOCWVMAL-SECBINFHSA-N 1 1 188.340 0.848 10 30 ACEEMO CN1CC[C@H](C[NH2+]CCCS)C1 258920134 573759606 /nfs/dbraw/zinc/75/96/06/573759606.db2.gz QIGCXJSOCWVMAL-SECBINFHSA-N 1 1 188.340 0.848 10 30 ACEEMO C[C@H]1C[N@@H+](CCS)CCN1C 87051118 573759675 /nfs/dbraw/zinc/75/96/75/573759675.db2.gz GMKZTXKSSSHSNZ-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO O[C@H]1CC[N@@H+](C/C=C/CS)C1 87051726 573759700 /nfs/dbraw/zinc/75/97/00/573759700.db2.gz CSMRCQXIQCDEHV-CMLYIYFCSA-N 1 1 173.281 0.539 10 30 ACEEMO CN1CCC[C@H]([N@@H+](C)CCS)C1 87051202 573759761 /nfs/dbraw/zinc/75/97/61/573759761.db2.gz YZVZAQKPZFSZLQ-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@@H]1CN(C)CC[N@H+]1CCC=O 108333260 573760736 /nfs/dbraw/zinc/76/07/36/573760736.db2.gz GYSATYKHCLKMHK-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@@H]1C[N@H+](C)CCN1CCC=O 108333260 573760741 /nfs/dbraw/zinc/76/07/41/573760741.db2.gz GYSATYKHCLKMHK-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CCN1CCC=O 108333260 573760745 /nfs/dbraw/zinc/76/07/45/573760745.db2.gz GYSATYKHCLKMHK-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO OC[C@@H]1CCC[N@H+]1CCCS 87074029 573760997 /nfs/dbraw/zinc/76/09/97/573760997.db2.gz IJZSZYRJHFLWGS-QMMMGPOBSA-N 1 1 175.297 0.763 10 30 ACEEMO SCC[N@H+]1CCn2cnnc2C1 87076260 573761209 /nfs/dbraw/zinc/76/12/09/573761209.db2.gz UJXXKXNJKSKKCD-UHFFFAOYSA-N 1 1 184.268 0.024 10 30 ACEEMO C[N@H+]1CCC[C@@H]1CC#CC[NH3+] 258123079 573761236 /nfs/dbraw/zinc/76/12/36/573761236.db2.gz IMIWHLVJMZLFBO-VIFPVBQESA-N 1 1 152.241 0.433 10 30 ACEEMO C[C@@H](CS)C[N@@H+](C)CCO 87059331 573761313 /nfs/dbraw/zinc/76/13/13/573761313.db2.gz LRJYDBXWIFYWLA-SSDOTTSWSA-N 1 1 163.286 0.476 10 30 ACEEMO O[C@@H]1CCC[N@@H+](CCCS)C1 87074630 573761434 /nfs/dbraw/zinc/76/14/34/573761434.db2.gz CBIALVTYVOOJGC-MRVPVSSYSA-N 1 1 175.297 0.763 10 30 ACEEMO CC(C)N1CC[NH+](CCS)CC1 87058198 573761541 /nfs/dbraw/zinc/76/15/41/573761541.db2.gz GOYPYELULFPYNR-UHFFFAOYSA-N 1 1 188.340 0.942 10 30 ACEEMO COCC[N@@H+](C)CCCS 87075272 573761613 /nfs/dbraw/zinc/76/16/13/573761613.db2.gz FMJBZFLVWYAJIS-UHFFFAOYSA-N 1 1 163.286 0.885 10 30 ACEEMO COC[C@@H]1CC[N@@H+](CCS)C1 87076400 573761779 /nfs/dbraw/zinc/76/17/79/573761779.db2.gz XMPJUPWPJAFJOV-MRVPVSSYSA-N 1 1 175.297 0.885 10 30 ACEEMO C=C(C)CN1CCC[C@@](O)(C[NH3+])C1 238087585 573762082 /nfs/dbraw/zinc/76/20/82/573762082.db2.gz INOVYAONZSZUGP-SNVBAGLBSA-N 1 1 184.283 0.348 10 30 ACEEMO CCN1CC[N@@H+](CC[C@H]2CO2)C[C@@H]1C 308710544 573763586 /nfs/dbraw/zinc/76/35/86/573763586.db2.gz YNNZWPTXUWZDJW-QWRGUYRKSA-N 1 1 198.310 0.801 10 30 ACEEMO SCCN1CC[N@H+]2CCC[C@H]2C1 87077339 573762334 /nfs/dbraw/zinc/76/23/34/573762334.db2.gz MHRXYWLAIOPLNS-VIFPVBQESA-N 1 1 186.324 0.696 10 30 ACEEMO SCC[N@@H+]1CCN2CCC[C@H]2C1 87077339 573762339 /nfs/dbraw/zinc/76/23/39/573762339.db2.gz MHRXYWLAIOPLNS-VIFPVBQESA-N 1 1 186.324 0.696 10 30 ACEEMO SCC[N@H+]1CCN2CCC[C@H]2C1 87077339 573762345 /nfs/dbraw/zinc/76/23/45/573762345.db2.gz MHRXYWLAIOPLNS-VIFPVBQESA-N 1 1 186.324 0.696 10 30 ACEEMO CC[N@@H+]1CCN(CC[C@H]2CO2)C[C@@H]1C 308710544 573763589 /nfs/dbraw/zinc/76/35/89/573763589.db2.gz YNNZWPTXUWZDJW-QWRGUYRKSA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@@H+](C)CCOCCC#N 393561992 573762380 /nfs/dbraw/zinc/76/23/80/573762380.db2.gz PAPXDFIPTTYRIC-UHFFFAOYSA-N 1 1 156.229 0.868 10 30 ACEEMO OC[C@@H]1CCC[N@H+]1CCS 87074048 573762662 /nfs/dbraw/zinc/76/26/62/573762662.db2.gz IRQVHQWKPCOBEF-ZETCQYMHSA-N 1 1 161.270 0.373 10 30 ACEEMO CC[N@H+]1CCN(CC[C@H]2CO2)C[C@@H]1C 308710544 573763595 /nfs/dbraw/zinc/76/35/95/573763595.db2.gz YNNZWPTXUWZDJW-QWRGUYRKSA-N 1 1 198.310 0.801 10 30 ACEEMO O[C@H]1CCC[N@@H+](CCCS)C1 87074628 573762860 /nfs/dbraw/zinc/76/28/60/573762860.db2.gz CBIALVTYVOOJGC-QMMMGPOBSA-N 1 1 175.297 0.763 10 30 ACEEMO Cc1c(C[C@H](N)C#N)[nH+]c2n1CCC2 259620335 573762882 /nfs/dbraw/zinc/76/28/82/573762882.db2.gz HFMCOOSTMOBFDD-QMMMGPOBSA-N 1 1 190.250 0.531 10 30 ACEEMO C[N@H+](C/C=C/CS)CCO 87059348 573762896 /nfs/dbraw/zinc/76/28/96/573762896.db2.gz QTZQKSYGBCTXQQ-NSCUHMNNSA-N 1 1 161.270 0.397 10 30 ACEEMO SCC[N@H+]1C[C@@H]2CC[C@H](C1)O2 87076992 573762997 /nfs/dbraw/zinc/76/29/97/573762997.db2.gz VPKFDWYBEGZHCO-OCAPTIKFSA-N 1 1 173.281 0.779 10 30 ACEEMO C[N@H+]1CCC[C@H]1CC#CC[NH3+] 258123076 573763016 /nfs/dbraw/zinc/76/30/16/573763016.db2.gz IMIWHLVJMZLFBO-SECBINFHSA-N 1 1 152.241 0.433 10 30 ACEEMO CCN1CC[N@@H+](CC[C@@H]2CO2)C[C@@H]1C 308710545 573763233 /nfs/dbraw/zinc/76/32/33/573763233.db2.gz YNNZWPTXUWZDJW-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@@H+]1CCN(CC[C@@H]2CO2)C[C@@H]1C 308710545 573763235 /nfs/dbraw/zinc/76/32/35/573763235.db2.gz YNNZWPTXUWZDJW-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO CC[N@H+]1CCN(CC[C@@H]2CO2)C[C@@H]1C 308710545 573763243 /nfs/dbraw/zinc/76/32/43/573763243.db2.gz YNNZWPTXUWZDJW-WDEREUQCSA-N 1 1 198.310 0.801 10 30 ACEEMO OC[C@H]1CCCC[N@H+]1CCS 87074583 573763417 /nfs/dbraw/zinc/76/34/17/573763417.db2.gz CJLIRUHEPWEIBO-MRVPVSSYSA-N 1 1 175.297 0.763 10 30 ACEEMO C[C@H]1CN(C)CC[N@H+]1CCC=O 108333262 573763448 /nfs/dbraw/zinc/76/34/48/573763448.db2.gz GYSATYKHCLKMHK-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO O[C@H]1CCC[N@@H+](CCS)C1 87074646 573763449 /nfs/dbraw/zinc/76/34/49/573763449.db2.gz MMXOGFCWDRZUAX-ZETCQYMHSA-N 1 1 161.270 0.373 10 30 ACEEMO C[C@H]1C[N@H+](C)CCN1CCC=O 108333262 573763453 /nfs/dbraw/zinc/76/34/53/573763453.db2.gz GYSATYKHCLKMHK-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@H]1C[N@@H+](C)CCN1CCC=O 108333262 573763460 /nfs/dbraw/zinc/76/34/60/573763460.db2.gz GYSATYKHCLKMHK-VIFPVBQESA-N 1 1 170.256 0.211 10 30 ACEEMO CN(C)[C@@H]1CCC[N@H+](CCS)C1 87077093 573764448 /nfs/dbraw/zinc/76/44/48/573764448.db2.gz UFUBMQXMHXYPJF-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CN(C)[C@@H]1CCC[N@@H+](CCS)C1 87077093 573764453 /nfs/dbraw/zinc/76/44/53/573764453.db2.gz UFUBMQXMHXYPJF-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO Cc1c(C[C@@H](N)C#N)[nH+]c2n1CCC2 259620332 573764579 /nfs/dbraw/zinc/76/45/79/573764579.db2.gz HFMCOOSTMOBFDD-MRVPVSSYSA-N 1 1 190.250 0.531 10 30 ACEEMO COCCC[N@@H+](C)CCS 87059970 573764744 /nfs/dbraw/zinc/76/47/44/573764744.db2.gz BLTBNIJGYNXRSG-UHFFFAOYSA-N 1 1 163.286 0.885 10 30 ACEEMO O[C@H]1CCC[N@@H+](C/C=C/CS)C1 87074682 573765007 /nfs/dbraw/zinc/76/50/07/573765007.db2.gz NLBWNWWAHPEDBB-VWCDRPFISA-N 1 1 187.308 0.929 10 30 ACEEMO C=C(C)CN1CCC[C@](O)(C[NH3+])C1 238087628 573765022 /nfs/dbraw/zinc/76/50/22/573765022.db2.gz INOVYAONZSZUGP-JTQLQIEISA-N 1 1 184.283 0.348 10 30 ACEEMO C[C@H]1COCC[N@H+]1CCS 87057988 573765026 /nfs/dbraw/zinc/76/50/26/573765026.db2.gz BRQYIBMCQYDNBW-ZETCQYMHSA-N 1 1 161.270 0.637 10 30 ACEEMO O[C@@H]1CCC[N@@H+](C/C=C/CS)C1 87074685 573765422 /nfs/dbraw/zinc/76/54/22/573765422.db2.gz NLBWNWWAHPEDBB-GPYPMJJRSA-N 1 1 187.308 0.929 10 30 ACEEMO OC[C@@H]1CCCC[N@H+]1CCS 87074581 573765462 /nfs/dbraw/zinc/76/54/62/573765462.db2.gz CJLIRUHEPWEIBO-QMMMGPOBSA-N 1 1 175.297 0.763 10 30 ACEEMO CN(C)[C@H]1CC[N@@H+](CCCS)C1 87060291 573765496 /nfs/dbraw/zinc/76/54/96/573765496.db2.gz GKLJFGMSTPICAP-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C[NH+](C)[C@H]1CCN(CCCS)C1 87060291 573765501 /nfs/dbraw/zinc/76/55/01/573765501.db2.gz GKLJFGMSTPICAP-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CC[N@@H+](CCO)CCCS 87059237 573765560 /nfs/dbraw/zinc/76/55/60/573765560.db2.gz NWLXZMQYKXKGGU-UHFFFAOYSA-N 1 1 163.286 0.621 10 30 ACEEMO COCC[N@@H+](C)CCS 87075283 573765583 /nfs/dbraw/zinc/76/55/83/573765583.db2.gz YNDQECHBEXHXKT-UHFFFAOYSA-N 1 1 149.259 0.494 10 30 ACEEMO SCC[N@H+]1CCCOCC1 87060367 573765593 /nfs/dbraw/zinc/76/55/93/573765593.db2.gz VEHZFFYGLHUXAK-UHFFFAOYSA-N 1 1 161.270 0.639 10 30 ACEEMO SCC[N@H+]1CCn2ccnc2C1 87060078 573765654 /nfs/dbraw/zinc/76/56/54/573765654.db2.gz YJJMXFORKAVBOL-UHFFFAOYSA-N 1 1 183.280 0.629 10 30 ACEEMO COC[C@H]1CC[N@@H+](CCS)C1 87076402 573765744 /nfs/dbraw/zinc/76/57/44/573765744.db2.gz XMPJUPWPJAFJOV-QMMMGPOBSA-N 1 1 175.297 0.885 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)CCS 87072335 573765842 /nfs/dbraw/zinc/76/58/42/573765842.db2.gz HASTVTLHSBGHBI-SSDOTTSWSA-N 1 1 163.286 0.883 10 30 ACEEMO C[N@@H+](CC=O)CCc1cc[nH]c1 258926444 573765939 /nfs/dbraw/zinc/76/59/39/573765939.db2.gz RECIIESKXKWJFW-UHFFFAOYSA-N 1 1 166.224 0.688 10 30 ACEEMO C[N@H+](CC=O)CCc1cc[nH]c1 258926444 573765943 /nfs/dbraw/zinc/76/59/43/573765943.db2.gz RECIIESKXKWJFW-UHFFFAOYSA-N 1 1 166.224 0.688 10 30 ACEEMO SCCN1CC[N@H+]2CCC[C@@H]2C1 87077337 573766100 /nfs/dbraw/zinc/76/61/00/573766100.db2.gz MHRXYWLAIOPLNS-SECBINFHSA-N 1 1 186.324 0.696 10 30 ACEEMO SCC[N@@H+]1CCN2CCC[C@@H]2C1 87077337 573766107 /nfs/dbraw/zinc/76/61/07/573766107.db2.gz MHRXYWLAIOPLNS-SECBINFHSA-N 1 1 186.324 0.696 10 30 ACEEMO SCC[N@H+]1CCN2CCC[C@@H]2C1 87077337 573766109 /nfs/dbraw/zinc/76/61/09/573766109.db2.gz MHRXYWLAIOPLNS-SECBINFHSA-N 1 1 186.324 0.696 10 30 ACEEMO CC[N@@H+](CCS)CCOC 87073562 573766120 /nfs/dbraw/zinc/76/61/20/573766120.db2.gz VBSVQNPFWQFODN-UHFFFAOYSA-N 1 1 163.286 0.885 10 30 ACEEMO SCCC[N@H+]1CCn2cnnc2C1 87076252 573766165 /nfs/dbraw/zinc/76/61/65/573766165.db2.gz VVWWDHXFWZSGCX-UHFFFAOYSA-N 1 1 198.295 0.414 10 30 ACEEMO CC[C@H](CS)C[N@@H+](C)CCO 87059327 573766196 /nfs/dbraw/zinc/76/61/96/573766196.db2.gz HEPVGDMSLVGNIT-QMMMGPOBSA-N 1 1 177.313 0.867 10 30 ACEEMO CN(C)[C@H]1CC[N@H+](CCS)C1 87060301 573766223 /nfs/dbraw/zinc/76/62/23/573766223.db2.gz QBTMBNRHUYAQRQ-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO CN(C)[C@H]1CC[N@@H+](CCS)C1 87060301 573766225 /nfs/dbraw/zinc/76/62/25/573766225.db2.gz QBTMBNRHUYAQRQ-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO OC[C@H]1CCC[N@H+]1CCCS 87074027 573766283 /nfs/dbraw/zinc/76/62/83/573766283.db2.gz IJZSZYRJHFLWGS-MRVPVSSYSA-N 1 1 175.297 0.763 10 30 ACEEMO CCC[N@@H+](CCO)CCS 87073151 573766413 /nfs/dbraw/zinc/76/64/13/573766413.db2.gz AAOHLMNABINQLV-UHFFFAOYSA-N 1 1 163.286 0.621 10 30 ACEEMO C[C@H](CS)C[N@@H+](C)CCO 87059329 573766445 /nfs/dbraw/zinc/76/64/45/573766445.db2.gz LRJYDBXWIFYWLA-ZETCQYMHSA-N 1 1 163.286 0.476 10 30 ACEEMO OC[C@H]1CCC[N@H+]1CCS 87074046 573766584 /nfs/dbraw/zinc/76/65/84/573766584.db2.gz IRQVHQWKPCOBEF-SSDOTTSWSA-N 1 1 161.270 0.373 10 30 ACEEMO CC[N@@H+](CCO)CCS 87059255 573766614 /nfs/dbraw/zinc/76/66/14/573766614.db2.gz FJBKPMWZFNIVHF-UHFFFAOYSA-N 1 1 149.259 0.230 10 30 ACEEMO OCC[N@@H+](CCS)C1CC1 87075891 573766650 /nfs/dbraw/zinc/76/66/50/573766650.db2.gz MYAGCVXFVYPHCD-UHFFFAOYSA-N 1 1 161.270 0.373 10 30 ACEEMO C[C@@H]1COCC[N@H+]1CCS 87057986 573766700 /nfs/dbraw/zinc/76/67/00/573766700.db2.gz BRQYIBMCQYDNBW-SSDOTTSWSA-N 1 1 161.270 0.637 10 30 ACEEMO C=CC[NH2+][C@H](CC(=O)OCC)C(C)=O 71725648 573767056 /nfs/dbraw/zinc/76/70/56/573767056.db2.gz DTCQJBOXPLIVIE-SECBINFHSA-N 1 1 199.250 0.673 10 30 ACEEMO CN(CCCS)[C@H]1CC[N@@H+](C)C1 258938875 573779460 /nfs/dbraw/zinc/77/94/60/573779460.db2.gz SQIAFEXBYMIXFC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C=C(C(=O)OC)[C@H]1CCC[N@H+]1C 258127565 573771599 /nfs/dbraw/zinc/77/15/99/573771599.db2.gz ITBKRXWVGXBABJ-MRVPVSSYSA-N 1 1 169.224 0.810 10 30 ACEEMO C[N@H+]1CC[C@@H](CC2(C#N)COC2)C1 259178772 573771910 /nfs/dbraw/zinc/77/19/10/573771910.db2.gz QGJLFRVOTZXIKZ-VIFPVBQESA-N 1 1 180.251 0.868 10 30 ACEEMO Cc1nc(N)c(CC#N)c(C)[nH+]1 238511006 573772310 /nfs/dbraw/zinc/77/23/10/573772310.db2.gz CBCXBARABHUGST-UHFFFAOYSA-N 1 1 162.196 0.742 10 30 ACEEMO N#Cc1cccc2[nH]nc(C[NH3+])c12 259567922 573775744 /nfs/dbraw/zinc/77/57/44/573775744.db2.gz IYCYDDCARLYNDK-UHFFFAOYSA-N 1 1 172.191 0.893 10 30 ACEEMO CC(C)CC[N@@H+]1CC[C@@](N)(C#N)C1 259567163 573775929 /nfs/dbraw/zinc/77/59/29/573775929.db2.gz YHDNLANFIHJCCI-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)CC[N@H+]1CC[C@@](N)(C#N)C1 259567163 573775934 /nfs/dbraw/zinc/77/59/34/573775934.db2.gz YHDNLANFIHJCCI-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CN1CC[C@H]([N@@H+](C)CCCS)C1 258938875 573779456 /nfs/dbraw/zinc/77/94/56/573779456.db2.gz SQIAFEXBYMIXFC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO CN(CCCS)[C@H]1CC[N@H+](C)C1 258938875 573779457 /nfs/dbraw/zinc/77/94/57/573779457.db2.gz SQIAFEXBYMIXFC-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO Cc1cc([C@@H]([NH3+])CN)cc(C#N)c1N 238512573 573780504 /nfs/dbraw/zinc/78/05/04/573780504.db2.gz AVLZMMPJWBAGGH-VIFPVBQESA-N 1 1 190.250 0.407 10 30 ACEEMO C=C[C@@H]1CCC[N@H+]1CC=O 238107724 573780842 /nfs/dbraw/zinc/78/08/42/573780842.db2.gz CCJAKXKYULKZMB-MRVPVSSYSA-N 1 1 139.198 0.836 10 30 ACEEMO C#C[C@H](C)OC(=O)[C@H](CC)[NH+](C)C 308436998 573782903 /nfs/dbraw/zinc/78/29/03/573782903.db2.gz XDCYKRJBQWOFMY-IUCAKERBSA-N 1 1 183.251 0.892 10 30 ACEEMO C#C[C@@H](C)OC(=O)[C@@H](CC)[NH+](C)C 308436999 573784963 /nfs/dbraw/zinc/78/49/63/573784963.db2.gz XDCYKRJBQWOFMY-RKDXNWHRSA-N 1 1 183.251 0.892 10 30 ACEEMO C#C[C@H](C)OC(=O)[C@@H](CC)[NH+](C)C 308436997 573785196 /nfs/dbraw/zinc/78/51/96/573785196.db2.gz XDCYKRJBQWOFMY-DTWKUNHWSA-N 1 1 183.251 0.892 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1ncc(C)n1C 308731348 573785987 /nfs/dbraw/zinc/78/59/87/573785987.db2.gz JRSPMZNGHLZLAD-VIFPVBQESA-N 1 1 195.266 0.365 10 30 ACEEMO C=CC[N@H+](CCO)Cc1ccc[nH]1 308431594 573786118 /nfs/dbraw/zinc/78/61/18/573786118.db2.gz ZWFVKKHHOXNZAY-UHFFFAOYSA-N 1 1 180.251 0.995 10 30 ACEEMO CC[C@H](C#N)CN[C@H]1CC[N@@H+](C)C1 258942472 573788067 /nfs/dbraw/zinc/78/80/67/573788067.db2.gz IUVTVFYHLXMANG-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[C@H](C#N)C[NH2+][C@H]1CCN(C)C1 258942472 573788073 /nfs/dbraw/zinc/78/80/73/573788073.db2.gz IUVTVFYHLXMANG-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO C#C[C@H](C)N[C@@H](C)C1C[NH2+]C1 686244469 573788150 /nfs/dbraw/zinc/78/81/50/573788150.db2.gz IAYYJNNFRBIWCZ-YUMQZZPRSA-N 1 1 152.241 0.206 10 30 ACEEMO CC[C@@H](C#N)CN[C@@H]1CC[N@@H+](C)C1 258942468 573788394 /nfs/dbraw/zinc/78/83/94/573788394.db2.gz IUVTVFYHLXMANG-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[C@@H](C#N)C[NH2+][C@@H]1CCN(C)C1 258942468 573788400 /nfs/dbraw/zinc/78/84/00/573788400.db2.gz IUVTVFYHLXMANG-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@@H]1C[C@H]([NH+](C)C)[C@H](C#N)CN1 259568491 573788505 /nfs/dbraw/zinc/78/85/05/573788505.db2.gz DBVZCDGUNBNJAC-HLTSFMKQSA-N 1 1 167.256 0.438 10 30 ACEEMO C[NH+]1CC([C@@H](F)C=O)C1 257874176 573788521 /nfs/dbraw/zinc/78/85/21/573788521.db2.gz YUEGPMBCVFCRDS-LURJTMIESA-N 1 1 131.150 0.085 10 30 ACEEMO C#CCC[N@@H+](C)[C@H](C)C(=O)OCC 308433497 573789408 /nfs/dbraw/zinc/78/94/08/573789408.db2.gz UYNULCYMXDXUKR-SECBINFHSA-N 1 1 183.251 0.893 10 30 ACEEMO C#CCC[N@H+](C)[C@H](C)C(=O)OCC 308433497 573789414 /nfs/dbraw/zinc/78/94/14/573789414.db2.gz UYNULCYMXDXUKR-SECBINFHSA-N 1 1 183.251 0.893 10 30 ACEEMO CCCN1CC[NH2+]C/C1=N/O 100280757 573789719 /nfs/dbraw/zinc/78/97/19/573789719.db2.gz WWFVHLIIQYTVOE-CLFYSBASSA-N 1 1 157.217 0.089 10 30 ACEEMO CC[C@H](C#N)CN[C@@H]1CC[N@@H+](C)C1 258942462 573790240 /nfs/dbraw/zinc/79/02/40/573790240.db2.gz IUVTVFYHLXMANG-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[C@H](C#N)C[NH2+][C@@H]1CCN(C)C1 258942462 573790247 /nfs/dbraw/zinc/79/02/47/573790247.db2.gz IUVTVFYHLXMANG-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO C#C[C@@H](C)N[C@H](C)C1C[NH2+]C1 686244464 573790979 /nfs/dbraw/zinc/79/09/79/573790979.db2.gz IAYYJNNFRBIWCZ-HTQZYQBOSA-N 1 1 152.241 0.206 10 30 ACEEMO C#C[C@H](C)N[C@H](C)C1C[NH2+]C1 686244467 573791667 /nfs/dbraw/zinc/79/16/67/573791667.db2.gz IAYYJNNFRBIWCZ-JGVFFNPUSA-N 1 1 152.241 0.206 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1ncc(C)n1C 308731347 573793162 /nfs/dbraw/zinc/79/31/62/573793162.db2.gz JRSPMZNGHLZLAD-SECBINFHSA-N 1 1 195.266 0.365 10 30 ACEEMO CC(C)COC(=O)[C@](C)([NH3+])CS 35904660 573796816 /nfs/dbraw/zinc/79/68/16/573796816.db2.gz SLAWGURLPXFOJB-MRVPVSSYSA-N 1 1 191.296 0.833 10 30 ACEEMO C[C@H]1CSCC[N@H+]1CC#CC[NH3+] 642819914 573796998 /nfs/dbraw/zinc/79/69/98/573796998.db2.gz BGVCKRAJUOICCB-VIFPVBQESA-N 1 1 184.308 0.386 10 30 ACEEMO COc1ccccc1C[NH2+]CC=O 258951200 573797169 /nfs/dbraw/zinc/79/71/69/573797169.db2.gz UVVXALCYRMIGHB-UHFFFAOYSA-N 1 1 179.219 0.984 10 30 ACEEMO C[C@H](O)[C@H](C)[N@H+]1CCC[C@H](C=O)C1 87148107 573800775 /nfs/dbraw/zinc/80/07/75/573800775.db2.gz BGDULQXNQQNKQR-GUBZILKMSA-N 1 1 185.267 0.667 10 30 ACEEMO C=CCN[C@H]1CCC[C@@H]1[NH3+] 258952765 573801733 /nfs/dbraw/zinc/80/17/33/573801733.db2.gz LSKKVXFQIDOGJY-YUMQZZPRSA-N 1 1 140.230 0.642 10 30 ACEEMO C[C@H](O)[C@H](C)[N@H+]1CCCC[C@@H]1C=O 87148114 573801736 /nfs/dbraw/zinc/80/17/36/573801736.db2.gz NHTBLJLVWOXCLD-LPEHRKFASA-N 1 1 185.267 0.809 10 30 ACEEMO C=CC[NH2+][C@H]1CCC[C@@H]1N 258952765 573801738 /nfs/dbraw/zinc/80/17/38/573801738.db2.gz LSKKVXFQIDOGJY-YUMQZZPRSA-N 1 1 140.230 0.642 10 30 ACEEMO C[C@H](O)[C@@H](C)[N@H+]1CCC[C@H](C=O)C1 87148109 573801876 /nfs/dbraw/zinc/80/18/76/573801876.db2.gz BGDULQXNQQNKQR-UTLUCORTSA-N 1 1 185.267 0.667 10 30 ACEEMO C=C[C@H](CO)N[C@@H](CC)C1C[NH2+]C1 716194902 573805409 /nfs/dbraw/zinc/80/54/09/573805409.db2.gz OYQQQYDLIXSNGP-ZJUUUORDSA-N 1 1 184.283 0.121 10 30 ACEEMO C[N@H+]1CCC[C@H]1C#CC=O 258134691 573805566 /nfs/dbraw/zinc/80/55/66/573805566.db2.gz JGHHTYMEBMMSOZ-QMMMGPOBSA-N 1 1 137.182 0.283 10 30 ACEEMO CN(CS)[C@@H]1CCC[N@@H+](C)C1 258957658 573805745 /nfs/dbraw/zinc/80/57/45/573805745.db2.gz SHKIBKCHCGLQEE-MRVPVSSYSA-N 1 1 174.313 0.900 10 30 ACEEMO C[C@@H]1CN(CC=O)CCC[N@H+]1C 258140791 573812728 /nfs/dbraw/zinc/81/27/28/573812728.db2.gz MSKAVXMTBZTODC-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[N@H+]1CC[C@H](O)[C@@H](CC#N)CC1 258433765 573812747 /nfs/dbraw/zinc/81/27/47/573812747.db2.gz DECFFZFHHAPFIM-IUCAKERBSA-N 1 1 168.240 0.603 10 30 ACEEMO C#CCNCC[N@@H+](CCOC)C(C)C 131316460 573812802 /nfs/dbraw/zinc/81/28/02/573812802.db2.gz OLASZMRCVWFBCZ-UHFFFAOYSA-N 1 1 198.310 0.566 10 30 ACEEMO C#CCNCC[N@H+](CCOC)C(C)C 131316460 573812808 /nfs/dbraw/zinc/81/28/08/573812808.db2.gz OLASZMRCVWFBCZ-UHFFFAOYSA-N 1 1 198.310 0.566 10 30 ACEEMO C[N@H+]1CC[C@H](O)[C@H](CC#N)CC1 258433762 573816868 /nfs/dbraw/zinc/81/68/68/573816868.db2.gz DECFFZFHHAPFIM-BDAKNGLRSA-N 1 1 168.240 0.603 10 30 ACEEMO Cc1c(C#N)cccc1[C@H]([NH3+])CN 238522061 573817111 /nfs/dbraw/zinc/81/71/11/573817111.db2.gz NCHNANIXESUDMU-SNVBAGLBSA-N 1 1 175.235 0.825 10 30 ACEEMO C[N@@H+]1CCN2C(=O)C[C@@H](CC#N)[C@@H]2C1 259622751 573818288 /nfs/dbraw/zinc/81/82/88/573818288.db2.gz HKGDENBBRROIDT-BDAKNGLRSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1CCN2C(=O)C[C@@H](CC#N)[C@@H]2C1 259622751 573818292 /nfs/dbraw/zinc/81/82/92/573818292.db2.gz HKGDENBBRROIDT-BDAKNGLRSA-N 1 1 193.250 0.063 10 30 ACEEMO Cc1cc([C@H]([NH3+])CN)cc(C#N)c1N 238523208 573820601 /nfs/dbraw/zinc/82/06/01/573820601.db2.gz AVLZMMPJWBAGGH-SECBINFHSA-N 1 1 190.250 0.407 10 30 ACEEMO CC[N@H+]1CC[C@@H](CC#CCO)C1 258149260 573824076 /nfs/dbraw/zinc/82/40/76/573824076.db2.gz KGPLNYBKJFACHG-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C[N@H+]1CCC[C@H](C[C@@H](N)C#N)C1 258964538 573827980 /nfs/dbraw/zinc/82/79/80/573827980.db2.gz CMZOCDSYAHFIPD-RKDXNWHRSA-N 1 1 167.256 0.569 10 30 ACEEMO C[N@H+]1CCC[C@@H](C[C@H](N)C#N)C1 258964534 573828137 /nfs/dbraw/zinc/82/81/37/573828137.db2.gz CMZOCDSYAHFIPD-IUCAKERBSA-N 1 1 167.256 0.569 10 30 ACEEMO C[N@H+]1CCC[C@H](C[C@H](N)C#N)C1 258964527 573828355 /nfs/dbraw/zinc/82/83/55/573828355.db2.gz CMZOCDSYAHFIPD-BDAKNGLRSA-N 1 1 167.256 0.569 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](N)S)C1 259573355 573829361 /nfs/dbraw/zinc/82/93/61/573829361.db2.gz VTGRZPHUMUYNEZ-PHDIDXHHSA-N 1 1 146.259 0.153 10 30 ACEEMO C[C@H](C#N)NC[C@@H]1CC[N@H+](C2CC2)C1 43515073 573828505 /nfs/dbraw/zinc/82/85/05/573828505.db2.gz IZTAUBWXHJIQQJ-ZJUUUORDSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CCC[C@@H](C[C@@H](N)C#N)C1 258964530 573828696 /nfs/dbraw/zinc/82/86/96/573828696.db2.gz CMZOCDSYAHFIPD-DTWKUNHWSA-N 1 1 167.256 0.569 10 30 ACEEMO C=CCN(C)C[C@@H]1COC[C@@H]1[NH2+]CC 131422092 573833168 /nfs/dbraw/zinc/83/31/68/573833168.db2.gz ZLAQJMLHYOBCTD-MNOVXSKESA-N 1 1 198.310 0.729 10 30 ACEEMO C=CCN(C)C[C@H]1COC[C@@H]1[NH2+]CC 131421662 573833576 /nfs/dbraw/zinc/83/35/76/573833576.db2.gz ZLAQJMLHYOBCTD-QWRGUYRKSA-N 1 1 198.310 0.729 10 30 ACEEMO C=CCN(C)C[C@H]1COC[C@H]1[NH2+]CC 131421466 573833728 /nfs/dbraw/zinc/83/37/28/573833728.db2.gz ZLAQJMLHYOBCTD-WDEREUQCSA-N 1 1 198.310 0.729 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+](C2CC2)C1 308449264 573834017 /nfs/dbraw/zinc/83/40/17/573834017.db2.gz CLXFXBOWWJZCSB-SECBINFHSA-N 1 1 180.251 0.378 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](N)S)C1 259573358 573834146 /nfs/dbraw/zinc/83/41/46/573834146.db2.gz VTGRZPHUMUYNEZ-RITPCOANSA-N 1 1 146.259 0.153 10 30 ACEEMO C=C(CNC)[C@H]1CCC[NH2+]1 258151617 573834159 /nfs/dbraw/zinc/83/41/59/573834159.db2.gz KJYFXFKQIXVQLD-MRVPVSSYSA-N 1 1 140.230 0.514 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](O)CS)C1 258153699 573834176 /nfs/dbraw/zinc/83/41/76/573834176.db2.gz NDXLHKGQYNTUGP-RQJHMYQMSA-N 1 1 161.270 0.229 10 30 ACEEMO Cc1cc2c(cc1[C@H]([NH3+])C=O)OCO2 259573578 573834253 /nfs/dbraw/zinc/83/42/53/573834253.db2.gz YSSXXNFZMRVLTJ-MRVPVSSYSA-N 1 1 193.202 0.922 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1COC[C@H]1[NH2+]C 131429233 573834296 /nfs/dbraw/zinc/83/42/96/573834296.db2.gz BENABCVWVKIJJI-NXEZZACHSA-N 1 1 184.283 0.339 10 30 ACEEMO C=CCN(C)C[C@@H]1COC[C@H]1[NH2+]C 131429233 573834300 /nfs/dbraw/zinc/83/43/00/573834300.db2.gz BENABCVWVKIJJI-NXEZZACHSA-N 1 1 184.283 0.339 10 30 ACEEMO C[NH2+]C[C@@H](C#N)c1ccccn1 258516690 573834379 /nfs/dbraw/zinc/83/43/79/573834379.db2.gz FYJGTOUNEQOCLU-MRVPVSSYSA-N 1 1 161.208 0.908 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](O)CS)C1 258153696 573836040 /nfs/dbraw/zinc/83/60/40/573836040.db2.gz NDXLHKGQYNTUGP-RNFRBKRXSA-N 1 1 161.270 0.229 10 30 ACEEMO CC(C)[N@H+]1CC[C@@H]1C=O 101024911 573836196 /nfs/dbraw/zinc/83/61/96/573836196.db2.gz DDHWHMVZPFKDRV-SSDOTTSWSA-N 1 1 127.187 0.668 10 30 ACEEMO C[NH2+]C[C@H](C#N)c1ccccn1 258516692 573836458 /nfs/dbraw/zinc/83/64/58/573836458.db2.gz FYJGTOUNEQOCLU-QMMMGPOBSA-N 1 1 161.208 0.908 10 30 ACEEMO C=CCN1C[C@@H](C)[N@H+](C)C[C@@H]1CCO 251792233 573836485 /nfs/dbraw/zinc/83/64/85/573836485.db2.gz XEEJTTPUTAKWCB-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@H+]1C[C@@H](C)N(C)C[C@@H]1CCO 251792233 573836490 /nfs/dbraw/zinc/83/64/90/573836490.db2.gz XEEJTTPUTAKWCB-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C)N(C)C[C@@H]1CCO 251792233 573836495 /nfs/dbraw/zinc/83/64/95/573836495.db2.gz XEEJTTPUTAKWCB-MNOVXSKESA-N 1 1 198.310 0.559 10 30 ACEEMO C=CCN(C)C[C@@H]1COC[C@H]1[NH2+]CC 131421852 573836540 /nfs/dbraw/zinc/83/65/40/573836540.db2.gz ZLAQJMLHYOBCTD-GHMZBOCLSA-N 1 1 198.310 0.729 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](N)S)C1 259573360 573836888 /nfs/dbraw/zinc/83/68/88/573836888.db2.gz VTGRZPHUMUYNEZ-WDSKDSINSA-N 1 1 146.259 0.153 10 30 ACEEMO [NH3+][C@@H](C=O)c1ccc2c(c1)CC(=O)N2 259573586 573837191 /nfs/dbraw/zinc/83/71/91/573837191.db2.gz YSVUVIHKGWHFMB-QMMMGPOBSA-N 1 1 190.202 0.380 10 30 ACEEMO CC[C@H](C#N)NC[C@@H]1CC[N@@H+](C)C1 43540275 573838089 /nfs/dbraw/zinc/83/80/89/573838089.db2.gz VGALFZAGXDMQBK-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO C=C(CNC)[C@@H]1CCC[NH2+]1 258151619 573838341 /nfs/dbraw/zinc/83/83/41/573838341.db2.gz KJYFXFKQIXVQLD-QMMMGPOBSA-N 1 1 140.230 0.514 10 30 ACEEMO C[N@H+]1CCC[C@@H](NCS)C1 258966759 573839426 /nfs/dbraw/zinc/83/94/26/573839426.db2.gz UKFHTXHTRLCNMU-SSDOTTSWSA-N 1 1 160.286 0.558 10 30 ACEEMO C[N@H+]1CCC[C@H](NCS)C1 258966761 573839264 /nfs/dbraw/zinc/83/92/64/573839264.db2.gz UKFHTXHTRLCNMU-ZETCQYMHSA-N 1 1 160.286 0.558 10 30 ACEEMO CC[C@@H](C#N)NC[C@H]1CC[N@@H+](C)C1 43540276 573839550 /nfs/dbraw/zinc/83/95/50/573839550.db2.gz VGALFZAGXDMQBK-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1CC[C@@H]1O 585297547 573842709 /nfs/dbraw/zinc/84/27/09/573842709.db2.gz GJVGYYPGYNJKPY-SFYZADRCSA-N 1 1 141.214 0.628 10 30 ACEEMO COCC[N@H+]1CCC[C@@H](NCC#N)C1 259208674 573842735 /nfs/dbraw/zinc/84/27/35/573842735.db2.gz FZEYHTUEZKNUAV-SNVBAGLBSA-N 1 1 197.282 0.210 10 30 ACEEMO CC#CC[NH2+][C@H]1COC[C@H]1F 585297355 573842747 /nfs/dbraw/zinc/84/27/47/573842747.db2.gz BGUNKIFDTIJITQ-SFYZADRCSA-N 1 1 157.188 0.336 10 30 ACEEMO C=CC[C@@H](CO)[NH2+]Cc1c[nH]c(C)n1 308760154 573842937 /nfs/dbraw/zinc/84/29/37/573842937.db2.gz XNXUMPKQNZOUSX-VIFPVBQESA-N 1 1 195.266 0.745 10 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/nfs/dbraw/zinc/84/86/83/573848683.db2.gz FRBRKSVSJRFGLQ-SECBINFHSA-N 1 1 170.256 0.115 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1CCC[C@H]1O 585297804 573849790 /nfs/dbraw/zinc/84/97/90/573849790.db2.gz KOTOKCXYELIOGY-VHSXEESVSA-N 1 1 167.252 0.855 10 30 ACEEMO C#C[C@H]1CNCC[N@H+]1CC(C)C 238151196 573850120 /nfs/dbraw/zinc/85/01/20/573850120.db2.gz MNIMUAPZRNGCRQ-JTQLQIEISA-N 1 1 166.268 0.549 10 30 ACEEMO C#C[C@H]1CNCC[N@@H+]1CC(C)C 238151196 573850124 /nfs/dbraw/zinc/85/01/24/573850124.db2.gz MNIMUAPZRNGCRQ-JTQLQIEISA-N 1 1 166.268 0.549 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1CC[C@H]1O 585298482 573850150 /nfs/dbraw/zinc/85/01/50/573850150.db2.gz VWXMJPHOZZCVOQ-DTWKUNHWSA-N 1 1 153.225 0.465 10 30 ACEEMO CN(CS)C[C@H]1CC[N@@H+](C)C1 258970437 573850180 /nfs/dbraw/zinc/85/01/80/573850180.db2.gz VBCUPACOPMCSQE-QMMMGPOBSA-N 1 1 174.313 0.757 10 30 ACEEMO C#C[C@@H](C)NC[C@H](O)C[N@H+](C)C(C)C 308454117 573851526 /nfs/dbraw/zinc/85/15/26/573851526.db2.gz AVFDFVRVCYHKGN-MNOVXSKESA-N 1 1 198.310 0.299 10 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/nfs/dbraw/zinc/85/44/10/573854410.db2.gz ZIKIBAOXYYMLQY-MRVPVSSYSA-N 1 1 167.256 0.569 10 30 ACEEMO CC1(C)CC[N@@H+](C[C@H](N)C#N)C1 87258047 573854417 /nfs/dbraw/zinc/85/44/17/573854417.db2.gz ZIKIBAOXYYMLQY-MRVPVSSYSA-N 1 1 167.256 0.569 10 30 ACEEMO CN(C)[C@H](S)[C@H]1CC[N@@H+](C)C1 259212918 573854020 /nfs/dbraw/zinc/85/40/20/573854020.db2.gz AFSLBGFNOVRSJV-JGVFFNPUSA-N 1 1 174.313 0.756 10 30 ACEEMO CN(C)[C@@H](S)[C@@H]1CC[N@@H+](C)C1 259212922 573854214 /nfs/dbraw/zinc/85/42/14/573854214.db2.gz AFSLBGFNOVRSJV-SFYZADRCSA-N 1 1 174.313 0.756 10 30 ACEEMO CC1(C)CC[N@@H+](CC[C@@H](N)C#N)C1 87258026 573854247 /nfs/dbraw/zinc/85/42/47/573854247.db2.gz PINKREWZDZCYNZ-SECBINFHSA-N 1 1 181.283 0.959 10 30 ACEEMO CC1(C)CC[N@@H+](C[C@@](C)(N)C#N)C1 87258038 573854261 /nfs/dbraw/zinc/85/42/61/573854261.db2.gz MSTVSTNOUUYWEO-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CC1(C)CC[N@H+](C[C@@](C)(N)C#N)C1 87258038 573854265 /nfs/dbraw/zinc/85/42/65/573854265.db2.gz MSTVSTNOUUYWEO-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CC1(C)CC[N@@H+](C[C@](C)(N)C#N)C1 87258036 573855571 /nfs/dbraw/zinc/85/55/71/573855571.db2.gz MSTVSTNOUUYWEO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC1(C)CC[N@H+](C[C@](C)(N)C#N)C1 87258036 573855576 /nfs/dbraw/zinc/85/55/76/573855576.db2.gz MSTVSTNOUUYWEO-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CC1(C)CC[N@@H+](CC/C(N)=N/O)C1 87254697 573855734 /nfs/dbraw/zinc/85/57/34/573855734.db2.gz OAQQUBDWLNFNFN-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO CC1(C)CC[N@@H+](CC[C@H](N)C#N)C1 87258024 573856154 /nfs/dbraw/zinc/85/61/54/573856154.db2.gz PINKREWZDZCYNZ-VIFPVBQESA-N 1 1 181.283 0.959 10 30 ACEEMO CC[N@H+]1CCC[C@H](C#CC[NH2+]C)C1 258156521 573856972 /nfs/dbraw/zinc/85/69/72/573856972.db2.gz KSPSFOADRSOOFR-NSHDSACASA-N 1 1 180.295 0.941 10 30 ACEEMO O=CC#CC[NH+]1CCCC1 258156428 573859748 /nfs/dbraw/zinc/85/97/48/573859748.db2.gz KQVKEYBEGJXEMF-UHFFFAOYSA-N 1 1 137.182 0.285 10 30 ACEEMO C[NH+]1CCN(c2n[nH]cc2C#N)CC1 259623958 573860184 /nfs/dbraw/zinc/86/01/84/573860184.db2.gz FLIWYVFPPCMUEN-UHFFFAOYSA-N 1 1 191.238 0.033 10 30 ACEEMO CC[N@H+]1CCC[C@@H](C#CC[NH2+]C)C1 258156518 573860402 /nfs/dbraw/zinc/86/04/02/573860402.db2.gz KSPSFOADRSOOFR-LLVKDONJSA-N 1 1 180.295 0.941 10 30 ACEEMO CC[C@H](C)[N@H+](CC=O)CCOC 43803537 573860798 /nfs/dbraw/zinc/86/07/98/573860798.db2.gz ZHFAVTLHNFOADL-VIFPVBQESA-N 1 1 173.256 0.932 10 30 ACEEMO C=CC[N@@H+](CC)CC[C@@H]1COCCN1 131516691 573862681 /nfs/dbraw/zinc/86/26/81/573862681.db2.gz XCKMGZQXNZQFCV-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCN(CC)C[C@H]1COC[C@@H]1[NH3+] 131514456 573862815 /nfs/dbraw/zinc/86/28/15/573862815.db2.gz IDPSYMFTQAEPRC-UWVGGRQHSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@@H+](CC)C[C@H]1COC[C@@H]1N 131514456 573862819 /nfs/dbraw/zinc/86/28/19/573862819.db2.gz IDPSYMFTQAEPRC-UWVGGRQHSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@H+](CC)C[C@H]1COC[C@@H]1N 131514456 573862821 /nfs/dbraw/zinc/86/28/21/573862821.db2.gz IDPSYMFTQAEPRC-UWVGGRQHSA-N 1 1 184.283 0.468 10 30 ACEEMO C[N@H+](CC=O)C[C@H]1CCCCO1 43803440 573862922 /nfs/dbraw/zinc/86/29/22/573862922.db2.gz ABVQPVKTHLVADW-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@@H+](CC=O)C[C@H]1CCCCO1 43803440 573862930 /nfs/dbraw/zinc/86/29/30/573862930.db2.gz ABVQPVKTHLVADW-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=CC[N@@H+](CC)C[C@@]1(N)CCOC1 131498860 573862991 /nfs/dbraw/zinc/86/29/91/573862991.db2.gz INZOULXWTBDQHM-JTQLQIEISA-N 1 1 184.283 0.612 10 30 ACEEMO C=CC[N@H+](CC)C[C@@]1(N)CCOC1 131498860 573862997 /nfs/dbraw/zinc/86/29/97/573862997.db2.gz INZOULXWTBDQHM-JTQLQIEISA-N 1 1 184.283 0.612 10 30 ACEEMO CC(C)C[N@@H+](CC=O)CCN(C)C 43803590 573863084 /nfs/dbraw/zinc/86/30/84/573863084.db2.gz XJLJTZZTZWMVTR-UHFFFAOYSA-N 1 1 186.299 0.705 10 30 ACEEMO CC(C)C[N@H+](CC=O)CCN(C)C 43803590 573863090 /nfs/dbraw/zinc/86/30/90/573863090.db2.gz XJLJTZZTZWMVTR-UHFFFAOYSA-N 1 1 186.299 0.705 10 30 ACEEMO CCO[C@H]1CCC[N@H+](CC=O)C1 43803508 573863706 /nfs/dbraw/zinc/86/37/06/573863706.db2.gz WDEVCWXCACQRDC-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO CCO[C@H]1CCC[N@@H+](CC=O)C1 43803508 573863710 /nfs/dbraw/zinc/86/37/10/573863710.db2.gz WDEVCWXCACQRDC-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1COCCN1 131439838 573870830 /nfs/dbraw/zinc/87/08/30/573870830.db2.gz VJMJRHWUAAYAKN-SECBINFHSA-N 1 1 170.256 0.093 10 30 ACEEMO C=CCN(C)C[C@@H]1C[NH2+]C[C@@H]1C 131438941 573870901 /nfs/dbraw/zinc/87/09/01/573870901.db2.gz HAWYRPYPPMNVQU-UWVGGRQHSA-N 1 1 168.284 0.960 10 30 ACEEMO C=CCN(C)C[C@H]1C[NH2+]C[C@@H]1C 131438538 573869359 /nfs/dbraw/zinc/86/93/59/573869359.db2.gz HAWYRPYPPMNVQU-VHSXEESVSA-N 1 1 168.284 0.960 10 30 ACEEMO C=CC[N@@H+](CC)CC[C@H]1COCCN1 131516910 573870956 /nfs/dbraw/zinc/87/09/56/573870956.db2.gz XCKMGZQXNZQFCV-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO CN1CC[C@H]([C@@H]([NH3+])CCS)C1 259216507 573870959 /nfs/dbraw/zinc/87/09/59/573870959.db2.gz RDMMNFBHSYKHED-YUMQZZPRSA-N 1 1 174.313 0.585 10 30 ACEEMO N/C(=N/O)[C@H]1CCCC[N@H+]1CC1CC1 79817307 573869696 /nfs/dbraw/zinc/86/96/96/573869696.db2.gz UEZIPDIUZRQQHH-SECBINFHSA-N 1 1 197.282 0.997 10 30 ACEEMO C=CC[N@H+](C)C[C@H]1COCCN1 131440032 573869863 /nfs/dbraw/zinc/86/98/63/573869863.db2.gz VJMJRHWUAAYAKN-VIFPVBQESA-N 1 1 170.256 0.093 10 30 ACEEMO N/C(=N/O)[C@@H]1CCCC[N@H+]1CC1CC1 79817305 573869890 /nfs/dbraw/zinc/86/98/90/573869890.db2.gz UEZIPDIUZRQQHH-VIFPVBQESA-N 1 1 197.282 0.997 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1COC[C@@H]1[NH2+]C 131429390 573870500 /nfs/dbraw/zinc/87/05/00/573870500.db2.gz BENABCVWVKIJJI-ZJUUUORDSA-N 1 1 184.283 0.339 10 30 ACEEMO C=CCN(C)C[C@@H]1COC[C@@H]1[NH2+]C 131429390 573870505 /nfs/dbraw/zinc/87/05/05/573870505.db2.gz BENABCVWVKIJJI-ZJUUUORDSA-N 1 1 184.283 0.339 10 30 ACEEMO C=CC[N@@H+](CC)C[C@@H](N)COC 131518229 573870572 /nfs/dbraw/zinc/87/05/72/573870572.db2.gz YYCNLURPQXGWPU-SECBINFHSA-N 1 1 172.272 0.468 10 30 ACEEMO C=CC[N@H+](CC)C[C@@H](N)COC 131518229 573870581 /nfs/dbraw/zinc/87/05/81/573870581.db2.gz YYCNLURPQXGWPU-SECBINFHSA-N 1 1 172.272 0.468 10 30 ACEEMO C=CCN(C)CC1(C[NH3+])CC1 131444709 573870689 /nfs/dbraw/zinc/87/06/89/573870689.db2.gz MEDBEWBIIYNQKF-UHFFFAOYSA-N 1 1 154.257 0.843 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1COC[C@@H]1[NH3+] 131451537 573871856 /nfs/dbraw/zinc/87/18/56/573871856.db2.gz RCXWCDXQEHPXHR-BDAKNGLRSA-N 1 1 170.256 0.078 10 30 ACEEMO C=CCN(C)C[C@@H]1COC[C@@H]1[NH3+] 131451537 573871864 /nfs/dbraw/zinc/87/18/64/573871864.db2.gz RCXWCDXQEHPXHR-BDAKNGLRSA-N 1 1 170.256 0.078 10 30 ACEEMO C=CC[N@@H+](C)CC[C@H]1C[NH2+]CCO1 131443069 573872072 /nfs/dbraw/zinc/87/20/72/573872072.db2.gz OSUCPOFYBIUQCU-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@@H+](CC)CCN1CC[NH2+]CC1 131521181 573873650 /nfs/dbraw/zinc/87/36/50/573873650.db2.gz ZXABAZVSZHSNFI-UHFFFAOYSA-N 1 1 197.326 0.400 10 30 ACEEMO C=CC[N@H+](CC)CC1([NH3+])CC1 131520486 573873680 /nfs/dbraw/zinc/87/36/80/573873680.db2.gz HCYWOLCDMABHKT-UHFFFAOYSA-N 1 1 154.257 0.986 10 30 ACEEMO COC[C@H](CC#N)N1CC[NH+](C)CC1 259624670 573874798 /nfs/dbraw/zinc/87/47/98/573874798.db2.gz HNKSITAPHRMPQN-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO Cc1[nH+]c(N)cn1CCC#N 238551942 573876721 /nfs/dbraw/zinc/87/67/21/573876721.db2.gz VZLOWKUZCPCYMM-UHFFFAOYSA-N 1 1 150.185 0.687 10 30 ACEEMO Cc1ccsc1CN/C(N)=[NH+]/O 87311414 573876852 /nfs/dbraw/zinc/87/68/52/573876852.db2.gz PSXKKOCIAILCIM-UHFFFAOYSA-N 1 1 185.252 0.850 10 30 ACEEMO COC[C@@H](CC#N)N1CC[NH+](C)CC1 259624671 573876954 /nfs/dbraw/zinc/87/69/54/573876954.db2.gz HNKSITAPHRMPQN-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO C=CCN(C)C[C@H](C)C[NH2+]C 131470979 573880002 /nfs/dbraw/zinc/88/00/02/573880002.db2.gz HTOXGCJDXJQBGV-SECBINFHSA-N 1 1 156.273 0.960 10 30 ACEEMO C=CC[NH2+][C@](C)(CN)C[C@@H]1CCOC1 689863348 573881246 /nfs/dbraw/zinc/88/12/46/573881246.db2.gz IRCNZWKDNJPIBH-QWRGUYRKSA-N 1 1 198.310 0.906 10 30 ACEEMO C=CC[NH2+][C@](C)(CN)C[C@H]1CCOC1 689863344 573881598 /nfs/dbraw/zinc/88/15/98/573881598.db2.gz IRCNZWKDNJPIBH-MNOVXSKESA-N 1 1 198.310 0.906 10 30 ACEEMO C=CC[N@@H+](C)C[C@@]1(C)COC[C@H]1N 131477158 573881751 /nfs/dbraw/zinc/88/17/51/573881751.db2.gz ATUPDZMFSFAZBG-ZJUUUORDSA-N 1 1 184.283 0.468 10 30 ACEEMO Cn1cnc2cc([C@H]([NH3+])C=O)ccc21 259579321 573881990 /nfs/dbraw/zinc/88/19/90/573881990.db2.gz ZDBFDRNIGRZHOX-MRVPVSSYSA-N 1 1 189.218 0.772 10 30 ACEEMO C=CC[NH2+][C@@](C)(CN)C[C@@H]1CCOC1 689863354 573882505 /nfs/dbraw/zinc/88/25/05/573882505.db2.gz IRCNZWKDNJPIBH-WDEREUQCSA-N 1 1 198.310 0.906 10 30 ACEEMO CNC(=[NH+]N)c1ccc(C)cc1F 87332399 573882593 /nfs/dbraw/zinc/88/25/93/573882593.db2.gz UKOBVAWZCHCSJP-UHFFFAOYSA-N 1 1 181.214 0.974 10 30 ACEEMO N#CC[C@@H]1C[N@H+]2CCC[C@H]2CN1 259579708 573886654 /nfs/dbraw/zinc/88/66/54/573886654.db2.gz DZZJCMRSUBOHNH-BDAKNGLRSA-N 1 1 165.240 0.336 10 30 ACEEMO C#CCNCC[NH2+]Cc1cncs1 131586276 573887270 /nfs/dbraw/zinc/88/72/70/573887270.db2.gz CVMOGCGATUPFFL-UHFFFAOYSA-N 1 1 195.291 0.456 10 30 ACEEMO CC[NH+]1CC(n2cc(CC#N)cn2)C1 257892767 573887275 /nfs/dbraw/zinc/88/72/75/573887275.db2.gz XJAMKMUCANQTQL-UHFFFAOYSA-N 1 1 190.250 0.826 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CCC(CO)(CO)C1 715044831 573887594 /nfs/dbraw/zinc/88/75/94/573887594.db2.gz AYTQCCUSUDKUOZ-SNVBAGLBSA-N 1 1 199.294 0.628 10 30 ACEEMO Cc1[nH]c(C[C@@H](N)C#N)c(C)[nH+]1 259579651 573887651 /nfs/dbraw/zinc/88/76/51/573887651.db2.gz DZGWBWRHJQMQMJ-SSDOTTSWSA-N 1 1 164.212 0.420 10 30 ACEEMO Cc1[nH]c(C[C@H](N)C#N)c(C)[nH+]1 259579655 573888346 /nfs/dbraw/zinc/88/83/46/573888346.db2.gz DZGWBWRHJQMQMJ-ZETCQYMHSA-N 1 1 164.212 0.420 10 30 ACEEMO N#CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1 259579716 573888620 /nfs/dbraw/zinc/88/86/20/573888620.db2.gz DZZJCMRSUBOHNH-RKDXNWHRSA-N 1 1 165.240 0.336 10 30 ACEEMO C=CC[C@H](C)[N@H+]1C[C@H](O)[C@@H](CO)C1 715044394 573888842 /nfs/dbraw/zinc/88/88/42/573888842.db2.gz WMIVSMONIYBKLU-AEJSXWLSSA-N 1 1 185.267 0.236 10 30 ACEEMO CC[C@@H](C)[N@@H+]1CC[C@](N)(C#N)C1 259222650 573888969 /nfs/dbraw/zinc/88/89/69/573888969.db2.gz DBCXVDZQDXSWJN-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO CC[C@@H](C)[N@H+]1CC[C@](N)(C#N)C1 259222650 573888972 /nfs/dbraw/zinc/88/89/72/573888972.db2.gz DBCXVDZQDXSWJN-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO N#Cc1cc([C@@H]([NH3+])c2ccccn2)[nH]n1 259579795 573888973 /nfs/dbraw/zinc/88/89/73/573888973.db2.gz YVHTYIWJJVBFGL-JTQLQIEISA-N 1 1 199.217 0.724 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1ncc[nH]1 87341402 573889176 /nfs/dbraw/zinc/88/91/76/573889176.db2.gz WAZLTXSIFAQRRH-ZCFIWIBFSA-N 1 1 135.170 0.303 10 30 ACEEMO C=CC[N@@H+](C[C@@H]1COCCN1)C(C)C 131611143 573891853 /nfs/dbraw/zinc/89/18/53/573891853.db2.gz NCYKCWRGNBEWFS-LLVKDONJSA-N 1 1 198.310 0.871 10 30 ACEEMO CC[C@@H](C)[N@@H+]1CC[C@@](N)(C#N)C1 259222660 573892581 /nfs/dbraw/zinc/89/25/81/573892581.db2.gz DBCXVDZQDXSWJN-RKDXNWHRSA-N 1 1 167.256 0.712 10 30 ACEEMO CC[C@@H](C)[N@H+]1CC[C@@](N)(C#N)C1 259222660 573892586 /nfs/dbraw/zinc/89/25/86/573892586.db2.gz DBCXVDZQDXSWJN-RKDXNWHRSA-N 1 1 167.256 0.712 10 30 ACEEMO N#C[C@H]1C[N@@H+]2CC[C@@H]1C2 238562860 573894254 /nfs/dbraw/zinc/89/42/54/573894254.db2.gz PFAUUHBCMMOTPG-RQJHMYQMSA-N 1 1 122.171 0.462 10 30 ACEEMO N#C[C@H]1C[N@H+]2CC[C@@H]1C2 238562860 573894256 /nfs/dbraw/zinc/89/42/56/573894256.db2.gz PFAUUHBCMMOTPG-RQJHMYQMSA-N 1 1 122.171 0.462 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@@H](N)C2(C#N)CC2)C1 259228250 573896798 /nfs/dbraw/zinc/89/67/98/573896798.db2.gz FLFCAECOBMGQQY-VHSXEESVSA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@H+]1CCC[C@@H]([C@@H](N)C2(C#N)CC2)C1 259228238 573896987 /nfs/dbraw/zinc/89/69/87/573896987.db2.gz FLFCAECOBMGQQY-NXEZZACHSA-N 1 1 193.294 0.959 10 30 ACEEMO COCCC[N@H+]1CC[C@H](NCC#N)C1 259224136 573897449 /nfs/dbraw/zinc/89/74/49/573897449.db2.gz GXZMOTKBELCQND-JTQLQIEISA-N 1 1 197.282 0.210 10 30 ACEEMO C=CCC[NH2+]C[C@@H](O)CN(C)CC 393568671 573897523 /nfs/dbraw/zinc/89/75/23/573897523.db2.gz RJIPUEIYDQAGDO-SNVBAGLBSA-N 1 1 186.299 0.465 10 30 ACEEMO C=CC[N@H+](CC)C[C@]1(C)COC[C@@H]1N 131538829 573903486 /nfs/dbraw/zinc/90/34/86/573903486.db2.gz ZEGPYLCIUCQOJV-WDEREUQCSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CCN(CC)C[C@]1(C)COC[C@@H]1[NH3+] 131538829 573903493 /nfs/dbraw/zinc/90/34/93/573903493.db2.gz ZEGPYLCIUCQOJV-WDEREUQCSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CC[N@@H+](CCC)C[C@H](N)COC 131572431 573903561 /nfs/dbraw/zinc/90/35/61/573903561.db2.gz KVHCAEYHBMIRKX-JTQLQIEISA-N 1 1 186.299 0.858 10 30 ACEEMO C=CC[N@H+](CCC)C[C@H](N)COC 131572431 573903565 /nfs/dbraw/zinc/90/35/65/573903565.db2.gz KVHCAEYHBMIRKX-JTQLQIEISA-N 1 1 186.299 0.858 10 30 ACEEMO C=CC[N@H+](CCC)C[C@H]1COCCN1 131561203 573903631 /nfs/dbraw/zinc/90/36/31/573903631.db2.gz ACWPPULGTXPUAT-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CC[C@@H](N)C(=O)O[C@H]1CC[N@H+](C)C1 308461348 573903769 /nfs/dbraw/zinc/90/37/69/573903769.db2.gz GKKNZLVTHHQXLL-DTWKUNHWSA-N 1 1 198.266 0.137 10 30 ACEEMO C=CC[C@H](N)C(=O)O[C@@H]1CC[N@H+](C)C1 308461346 573905012 /nfs/dbraw/zinc/90/50/12/573905012.db2.gz GKKNZLVTHHQXLL-BDAKNGLRSA-N 1 1 198.266 0.137 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1C#CC[NH3+] 258178065 573905564 /nfs/dbraw/zinc/90/55/64/573905564.db2.gz LUWFUTFLVULEPR-VIFPVBQESA-N 1 1 152.241 0.433 10 30 ACEEMO C[C@@H](C#N)N1CCC[N@@H+](C)C[C@@H]1C 235666239 573905757 /nfs/dbraw/zinc/90/57/57/573905757.db2.gz WAEBDOHYQFYYEX-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@@H]1CCCNC1=O 84526184 573905787 /nfs/dbraw/zinc/90/57/87/573905787.db2.gz YKSSFRPRQVBRRD-HTQZYQBOSA-N 1 1 181.239 0.014 10 30 ACEEMO C[NH2+][C@@H](CS)[C@H]1CCCN(C)C1 259000860 573908112 /nfs/dbraw/zinc/90/81/12/573908112.db2.gz BKRNLGFJXBYLPW-IUCAKERBSA-N 1 1 188.340 0.846 10 30 ACEEMO C[N@@H+](CC=O)CCOCC1CC1 87399973 573909665 /nfs/dbraw/zinc/90/96/65/573909665.db2.gz VSCDQBWTZYQLDR-UHFFFAOYSA-N 1 1 171.240 0.544 10 30 ACEEMO C[N@H+](CC=O)CCOCC1CC1 87399973 573909668 /nfs/dbraw/zinc/90/96/68/573909668.db2.gz VSCDQBWTZYQLDR-UHFFFAOYSA-N 1 1 171.240 0.544 10 30 ACEEMO CSCCSC(=N)NC(N)=[NH2+] 131641603 573912020 /nfs/dbraw/zinc/91/20/20/573912020.db2.gz FWLYOGQOHRRYHJ-UHFFFAOYSA-N 1 1 192.313 0.291 10 30 ACEEMO C=CC[N@H+](C[C@@H]1COCCN1)C1CC1 131660377 573916284 /nfs/dbraw/zinc/91/62/84/573916284.db2.gz UJYFBRCZTQJQMQ-SNVBAGLBSA-N 1 1 196.294 0.625 10 30 ACEEMO C[C@H](O)[C@@H]1CCCC[N@H+]1[C@H](C)C=O 688731325 573917428 /nfs/dbraw/zinc/91/74/28/573917428.db2.gz NYHZVRHGIRDMPF-UTLUCORTSA-N 1 1 185.267 0.809 10 30 ACEEMO C[N@H+]1CCC[C@@H](CNCCC#N)C1 44536991 573917503 /nfs/dbraw/zinc/91/75/03/573917503.db2.gz HIIJVYLOILAZFL-JTQLQIEISA-N 1 1 181.283 0.831 10 30 ACEEMO C=CCNCC(=O)O[C@H]1CC[N@H+](C)C1 308463156 573919888 /nfs/dbraw/zinc/91/98/88/573919888.db2.gz GZAJWIHIVNZORE-VIFPVBQESA-N 1 1 198.266 0.009 10 30 ACEEMO C#CCC[NH2+]C[C@@H](O)C[N@H+](C)C(C)C 308463574 573921242 /nfs/dbraw/zinc/92/12/42/573921242.db2.gz FHJPSSPJHYSYHZ-LLVKDONJSA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCCNC[C@@H](O)C[N@@H+](C)C(C)C 308463574 573921249 /nfs/dbraw/zinc/92/12/49/573921249.db2.gz FHJPSSPJHYSYHZ-LLVKDONJSA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCCNC[C@@H](O)C[N@H+](C)C(C)C 308463574 573921255 /nfs/dbraw/zinc/92/12/55/573921255.db2.gz FHJPSSPJHYSYHZ-LLVKDONJSA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCC[NH2+]C[C@@H](O)CN(C)C(C)C 308463574 573921260 /nfs/dbraw/zinc/92/12/60/573921260.db2.gz FHJPSSPJHYSYHZ-LLVKDONJSA-N 1 1 198.310 0.300 10 30 ACEEMO CCN(CCC#N)CCC[C@H](O)C[NH3+] 308464172 573921909 /nfs/dbraw/zinc/92/19/09/573921909.db2.gz FPBJQYWIIICSDC-JTQLQIEISA-N 1 1 199.298 0.322 10 30 ACEEMO C[N@H+]1CCc2onc(C#N)c2CC1 259583235 573923448 /nfs/dbraw/zinc/92/34/48/573923448.db2.gz FMSRXRYSVZJHNJ-UHFFFAOYSA-N 1 1 177.207 0.577 10 30 ACEEMO C[NH2+][C@@H](CCS)[C@@H]1CCN(C)C1 259012391 573922943 /nfs/dbraw/zinc/92/29/43/573922943.db2.gz CHKPWNQIESZVBE-BDAKNGLRSA-N 1 1 188.340 0.846 10 30 ACEEMO C[NH2+][C@@H](CCS)[C@H]1CCN(C)C1 259012393 573923175 /nfs/dbraw/zinc/92/31/75/573923175.db2.gz CHKPWNQIESZVBE-IUCAKERBSA-N 1 1 188.340 0.846 10 30 ACEEMO CC(C)[N@H+]1CCC[C@](N)(C#N)C1 259241588 573925493 /nfs/dbraw/zinc/92/54/93/573925493.db2.gz IAWZPEZQBIJXEO-VIFPVBQESA-N 1 1 167.256 0.712 10 30 ACEEMO C#CCC[NH2+]C[C@H](O)C[N@H+](C)C(C)C 308463578 573924524 /nfs/dbraw/zinc/92/45/24/573924524.db2.gz FHJPSSPJHYSYHZ-NSHDSACASA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCCNC[C@H](O)C[N@@H+](C)C(C)C 308463578 573924530 /nfs/dbraw/zinc/92/45/30/573924530.db2.gz FHJPSSPJHYSYHZ-NSHDSACASA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCCNC[C@H](O)C[N@H+](C)C(C)C 308463578 573924538 /nfs/dbraw/zinc/92/45/38/573924538.db2.gz FHJPSSPJHYSYHZ-NSHDSACASA-N 1 1 198.310 0.300 10 30 ACEEMO C#CCC[NH2+]C[C@H](O)CN(C)C(C)C 308463578 573924545 /nfs/dbraw/zinc/92/45/45/573924545.db2.gz FHJPSSPJHYSYHZ-NSHDSACASA-N 1 1 198.310 0.300 10 30 ACEEMO CCC[N@@H+](CCO)C[C@@H](C)C#N 42207092 573924689 /nfs/dbraw/zinc/92/46/89/573924689.db2.gz QAAZPQGWUHWZNW-VIFPVBQESA-N 1 1 170.256 0.850 10 30 ACEEMO C[N@H+]1CCC[C@@H]1[C@H]1OC[C@H](CC#N)O1 259011621 573924787 /nfs/dbraw/zinc/92/47/87/573924787.db2.gz ZUNISFYSYPUXLE-AEJSXWLSSA-N 1 1 196.250 0.736 10 30 ACEEMO Cc1[nH]c(C[C@H](N)C#N)[nH+]c1C 259583256 573924862 /nfs/dbraw/zinc/92/48/62/573924862.db2.gz FMXCBFYBWKRYTQ-ZETCQYMHSA-N 1 1 164.212 0.420 10 30 ACEEMO CCN(CCC#N)CCC[C@@H](O)C[NH3+] 308464173 573925067 /nfs/dbraw/zinc/92/50/67/573925067.db2.gz FPBJQYWIIICSDC-SNVBAGLBSA-N 1 1 199.298 0.322 10 30 ACEEMO C[N@H+]1CCC[C@@H]1[C@@H]1OC[C@@H](CC#N)O1 259011629 573925477 /nfs/dbraw/zinc/92/54/77/573925477.db2.gz ZUNISFYSYPUXLE-OPRDCNLKSA-N 1 1 196.250 0.736 10 30 ACEEMO CC(C)[N@@H+]1CCC[C@](N)(C#N)C1 259241588 573925487 /nfs/dbraw/zinc/92/54/87/573925487.db2.gz IAWZPEZQBIJXEO-VIFPVBQESA-N 1 1 167.256 0.712 10 30 ACEEMO C[NH2+][C@H](CCS)[C@@H]1CCN(C)C1 259012394 573925605 /nfs/dbraw/zinc/92/56/05/573925605.db2.gz CHKPWNQIESZVBE-RKDXNWHRSA-N 1 1 188.340 0.846 10 30 ACEEMO C[N@H+]1CCC[C@@H]1[C@@H]1OC[C@H](CC#N)O1 259011626 573925635 /nfs/dbraw/zinc/92/56/35/573925635.db2.gz ZUNISFYSYPUXLE-IVZWLZJFSA-N 1 1 196.250 0.736 10 30 ACEEMO C=CC[NH2+]CC(=O)c1cnc(C)n1C 308464650 573925948 /nfs/dbraw/zinc/92/59/48/573925948.db2.gz HLBYYRCFSZVQHG-UHFFFAOYSA-N 1 1 193.250 0.687 10 30 ACEEMO C=C[C@@H]([NH3+])c1nnn(C(C)(C)C)n1 642824479 573926285 /nfs/dbraw/zinc/92/62/85/573926285.db2.gz ANSFPYQFFMPZMI-ZCFIWIBFSA-N 1 1 181.243 0.614 10 30 ACEEMO C#C[C@@H]1CCC[N@H+](C[C@@H](C)C[NH3+])C1 642824877 573927296 /nfs/dbraw/zinc/92/72/96/573927296.db2.gz JPONPFMZLOGAPD-WDEREUQCSA-N 1 1 180.295 0.926 10 30 ACEEMO C[N@H+]1CCC[C@@H]1[C@H]1OC[C@@H](CC#N)O1 259011625 573927566 /nfs/dbraw/zinc/92/75/66/573927566.db2.gz ZUNISFYSYPUXLE-BBBLOLIVSA-N 1 1 196.250 0.736 10 30 ACEEMO C#CCCC[N@H+]1C[C@@H](OC)C[C@H]1CO 393653976 573927648 /nfs/dbraw/zinc/92/76/48/573927648.db2.gz COIMEQUOZQSYOL-QWRGUYRKSA-N 1 1 197.278 0.481 10 30 ACEEMO C#CCCC[N@H+]1C[C@@H](OC)C[C@@H]1CO 393653975 573927921 /nfs/dbraw/zinc/92/79/21/573927921.db2.gz COIMEQUOZQSYOL-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO CC(C)[N@@H+](CC=O)CC(C)(C)O 690075108 573928180 /nfs/dbraw/zinc/92/81/80/573928180.db2.gz ZXXCKFVMOWNNMK-UHFFFAOYSA-N 1 1 173.256 0.667 10 30 ACEEMO C[NH2+][C@H](CCS)[C@H]1CCN(C)C1 259012392 573928399 /nfs/dbraw/zinc/92/83/99/573928399.db2.gz CHKPWNQIESZVBE-DTWKUNHWSA-N 1 1 188.340 0.846 10 30 ACEEMO C#CCCC[N@H+]1C[C@H](OC)C[C@@H]1CO 393653974 573928640 /nfs/dbraw/zinc/92/86/40/573928640.db2.gz COIMEQUOZQSYOL-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO COC[C@H]1CC[N@@H+](CC=O)C1 81072322 573929580 /nfs/dbraw/zinc/92/95/80/573929580.db2.gz CRGNDGPYDNCMTA-QMMMGPOBSA-N 1 1 157.213 0.154 10 30 ACEEMO COC[C@@H]1CC[N@@H+](CC=O)C1 81072319 573929671 /nfs/dbraw/zinc/92/96/71/573929671.db2.gz CRGNDGPYDNCMTA-MRVPVSSYSA-N 1 1 157.213 0.154 10 30 ACEEMO C=CC[N@@H+](CCO)CCc1cn[nH]c1 308471054 573931551 /nfs/dbraw/zinc/93/15/51/573931551.db2.gz IQMSDICBHJAWBX-UHFFFAOYSA-N 1 1 195.266 0.433 10 30 ACEEMO CCO[C@@]1(C=O)CC[N@@H+](CC)C1 257905110 573932696 /nfs/dbraw/zinc/93/26/96/573932696.db2.gz POIAXPOAEQSQFD-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO N#C[C@@H]1CC[C@@H]2[C@H](O)CCC[N@H+]12 259586017 573935021 /nfs/dbraw/zinc/93/50/21/573935021.db2.gz KUBHZNSGPSJZOU-DJLDLDEBSA-N 1 1 166.224 0.498 10 30 ACEEMO N#C[C@@H]1CC[C@@H]2[C@H](O)CCC[N@@H+]12 259586017 573935026 /nfs/dbraw/zinc/93/50/26/573935026.db2.gz KUBHZNSGPSJZOU-DJLDLDEBSA-N 1 1 166.224 0.498 10 30 ACEEMO CCC[C@H]1CC[N@H+](C[C@H](N)C#N)C1 127771267 573936396 /nfs/dbraw/zinc/93/63/96/573936396.db2.gz UXXAXDPHHLNZLL-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO CCC[C@H]1CC[N@@H+](C[C@H](N)C#N)C1 127771267 573936399 /nfs/dbraw/zinc/93/63/99/573936399.db2.gz UXXAXDPHHLNZLL-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)C(=O)N[C@@]1(C#N)CCC[NH2+]C1 238196434 573935958 /nfs/dbraw/zinc/93/59/58/573935958.db2.gz VXWDKPQFSGGKGR-SNVBAGLBSA-N 1 1 195.266 0.404 10 30 ACEEMO C#CCC[N@H+](C)CC(=O)NCCF 308468822 573939358 /nfs/dbraw/zinc/93/93/58/573939358.db2.gz JUNKATJZBDJRQX-UHFFFAOYSA-N 1 1 186.230 0.027 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@@H](O)C=O 84990681 573939616 /nfs/dbraw/zinc/93/96/16/573939616.db2.gz COYAOZULIIMQRA-LURJTMIESA-N 1 1 166.180 0.205 10 30 ACEEMO C[C@H]1/C(=N/O)CC[N@@H+]1C 715075402 573941843 /nfs/dbraw/zinc/94/18/43/573941843.db2.gz ADGPQDXUAUWNQT-UNPHKUQDSA-N 1 1 128.175 0.541 10 30 ACEEMO C[NH2+][C@@H](C=O)c1ccc[nH]1 259248541 573952960 /nfs/dbraw/zinc/95/29/60/573952960.db2.gz HDSRSEPRTLJFOE-ZETCQYMHSA-N 1 1 138.170 0.474 10 30 ACEEMO Cc1[nH]c(=O)cc(C[NH3+])c1C#N 306843779 573948509 /nfs/dbraw/zinc/94/85/09/573948509.db2.gz DGABUCJNOXYZDQ-UHFFFAOYSA-N 1 1 163.180 0.426 10 30 ACEEMO C[NH2+][C@H](C=O)c1ccc[nH]1 259248539 573949453 /nfs/dbraw/zinc/94/94/53/573949453.db2.gz HDSRSEPRTLJFOE-SSDOTTSWSA-N 1 1 138.170 0.474 10 30 ACEEMO C[N@H+]1CCC[C@H](C(=O)CS)C1 259249453 573949587 /nfs/dbraw/zinc/94/95/87/573949587.db2.gz PSXYQRKUJKOQGM-ZETCQYMHSA-N 1 1 173.281 0.827 10 30 ACEEMO C[C@H](C#N)NCCc1[nH+]ccn1C 45134310 573949992 /nfs/dbraw/zinc/94/99/92/573949992.db2.gz HIWMCXIDQNZCJE-MRVPVSSYSA-N 1 1 178.239 0.464 10 30 ACEEMO CC(C)[N@H+]1CC[C@H](CNCC#N)C1 45135158 573950345 /nfs/dbraw/zinc/95/03/45/573950345.db2.gz LSYFFHOEJSDZLN-SNVBAGLBSA-N 1 1 181.283 0.830 10 30 ACEEMO CN(CC1(C#N)CC1)[C@H]1CC[N@@H+](C)C1 259024074 573950366 /nfs/dbraw/zinc/95/03/66/573950366.db2.gz YUZUYCKKSROKBA-JTQLQIEISA-N 1 1 193.294 0.926 10 30 ACEEMO CN(CC1(C#N)CC1)[C@@H]1CC[N@@H+](C)C1 259024078 573950614 /nfs/dbraw/zinc/95/06/14/573950614.db2.gz YUZUYCKKSROKBA-SNVBAGLBSA-N 1 1 193.294 0.926 10 30 ACEEMO CC(C)[N@H+]1CC[C@@H](CNCC#N)C1 45135159 573950647 /nfs/dbraw/zinc/95/06/47/573950647.db2.gz LSYFFHOEJSDZLN-JTQLQIEISA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@H]1CC[N@@H+](CCC=O)[C@H]1CO 299915816 573950682 /nfs/dbraw/zinc/95/06/82/573950682.db2.gz VHYIPQJIJFILAX-IUCAKERBSA-N 1 1 171.240 0.278 10 30 ACEEMO CC[N@H+]1CCC[C@H]1C#CCO 258188982 573952597 /nfs/dbraw/zinc/95/25/97/573952597.db2.gz MLBNOEYRIRQQKP-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)OC[C@H]1CCOC1 127856717 573957056 /nfs/dbraw/zinc/95/70/56/573957056.db2.gz RMGGCWCDJYSKCD-DTWKUNHWSA-N 1 1 199.250 0.470 10 30 ACEEMO CCC[N@@H+](CCO)[C@@H](C)CC#N 42452746 573956607 /nfs/dbraw/zinc/95/66/07/573956607.db2.gz YXGQYYFVUHVULW-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCOC[C@@H]1CCOC1 45215460 573956641 /nfs/dbraw/zinc/95/66/41/573956641.db2.gz FABNLZXZCSHWPB-ZJUUUORDSA-N 1 1 198.266 0.671 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)O[C@H](C)COC 127864497 573956957 /nfs/dbraw/zinc/95/69/57/573956957.db2.gz OGQRQGFDKFLIRL-HTQZYQBOSA-N 1 1 187.239 0.468 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)O[C@@H](C)C(C)C 127877727 573956994 /nfs/dbraw/zinc/95/69/94/573956994.db2.gz RNGMJQFUHVUTPC-DTWKUNHWSA-N 1 1 183.251 0.925 10 30 ACEEMO C[C@]([NH3+])(C#N)CCOC[C@H]1CCOC1 45215463 573958171 /nfs/dbraw/zinc/95/81/71/573958171.db2.gz FABNLZXZCSHWPB-VHSXEESVSA-N 1 1 198.266 0.671 10 30 ACEEMO CC1(C)CC[N@@H+](C/C(N)=N/O)C1 123198825 573958494 /nfs/dbraw/zinc/95/84/94/573958494.db2.gz MOLSBLVDJGJOQV-UHFFFAOYSA-N 1 1 171.244 0.465 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)OC1CCC1 127858351 573960661 /nfs/dbraw/zinc/96/06/61/573960661.db2.gz DTAWKLFBIHAXQU-QMMMGPOBSA-N 1 1 167.208 0.433 10 30 ACEEMO C=CC[C@@H]([NH3+])C(=O)O[C@@H]1CCOC1 127860888 573959566 /nfs/dbraw/zinc/95/95/66/573959566.db2.gz FMSJFFPLYPLJDV-HTQZYQBOSA-N 1 1 185.223 0.222 10 30 ACEEMO CC[N@@H+](CCOC)CC[C@@](C)(N)C#N 45182481 573959854 /nfs/dbraw/zinc/95/98/54/573959854.db2.gz SODMZZBPIINPRD-SNVBAGLBSA-N 1 1 199.298 0.586 10 30 ACEEMO C[C@H](/C(N)=N/O)[N@H+]1CCC(C)(C)C1 123199886 573959898 /nfs/dbraw/zinc/95/98/98/573959898.db2.gz YQENHKQDBQKMBO-SSDOTTSWSA-N 1 1 185.271 0.853 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)O[C@H](C)COC 127864888 573960001 /nfs/dbraw/zinc/96/00/01/573960001.db2.gz OGQRQGFDKFLIRL-SFYZADRCSA-N 1 1 187.239 0.468 10 30 ACEEMO C=CC[C@H]([NH3+])C(=O)OC1CCC1 127857890 573960249 /nfs/dbraw/zinc/96/02/49/573960249.db2.gz RFEARRLZGOYDQY-QMMMGPOBSA-N 1 1 169.224 0.986 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)C[C@@H](C)C(N)=O 42460996 573960250 /nfs/dbraw/zinc/96/02/50/573960250.db2.gz PEDOXURIIOCIOQ-HTQZYQBOSA-N 1 1 183.255 0.199 10 30 ACEEMO CC[N@@H+](CCOC)CC[C@](C)(N)C#N 45182479 573960438 /nfs/dbraw/zinc/96/04/38/573960438.db2.gz SODMZZBPIINPRD-JTQLQIEISA-N 1 1 199.298 0.586 10 30 ACEEMO CCC[N@@H+](C)CC[C@@](C)(N)C#N 45179987 573960562 /nfs/dbraw/zinc/96/05/62/573960562.db2.gz CTGREYXYIZRBDN-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCc1[nH+]ccn1C[C@@](C)(C#N)NC 45207208 573960760 /nfs/dbraw/zinc/96/07/60/573960760.db2.gz XGULHYCPKJHZSI-SNVBAGLBSA-N 1 1 192.266 0.947 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)O[C@@H](C)C(C)C 127878148 573960870 /nfs/dbraw/zinc/96/08/70/573960870.db2.gz RNGMJQFUHVUTPC-IUCAKERBSA-N 1 1 183.251 0.925 10 30 ACEEMO CCCC[N@H+](C)C[C@@](C)(N)C#N 45174621 573960883 /nfs/dbraw/zinc/96/08/83/573960883.db2.gz YNRGPNDCIMIJET-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CCCC[N@@H+](C)C[C@@](C)(N)C#N 45174621 573960888 /nfs/dbraw/zinc/96/08/88/573960888.db2.gz YNRGPNDCIMIJET-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCC(C)(C)C1 123199683 573961041 /nfs/dbraw/zinc/96/10/41/573961041.db2.gz YQENHKQDBQKMBO-ZETCQYMHSA-N 1 1 185.271 0.853 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)OCCOCCC 127863178 573961070 /nfs/dbraw/zinc/96/10/70/573961070.db2.gz JDTWIEOZHJEBQM-VIFPVBQESA-N 1 1 199.250 0.307 10 30 ACEEMO CCc1[nH+]ccn1C[C@](C)(C#N)NC 45207209 573961461 /nfs/dbraw/zinc/96/14/61/573961461.db2.gz XGULHYCPKJHZSI-JTQLQIEISA-N 1 1 192.266 0.947 10 30 ACEEMO C[N@H+](C[C@@H]1CCCCO1)C[C@@H]1CO1 42464060 573961597 /nfs/dbraw/zinc/96/15/97/573961597.db2.gz CUVMFCLIFSKUQV-VHSXEESVSA-N 1 1 185.267 0.886 10 30 ACEEMO C[N@H+](CC1CC1)C[C@](C)(N)C#N 45176629 573961639 /nfs/dbraw/zinc/96/16/39/573961639.db2.gz CKZUIINNYGRKAY-SECBINFHSA-N 1 1 167.256 0.569 10 30 ACEEMO C[N@@H+](CC1CC1)C[C@](C)(N)C#N 45176629 573961643 /nfs/dbraw/zinc/96/16/43/573961643.db2.gz CKZUIINNYGRKAY-SECBINFHSA-N 1 1 167.256 0.569 10 30 ACEEMO CCCC[N@@H+](CCO)C[C@H]1CO1 42492934 573961644 /nfs/dbraw/zinc/96/16/44/573961644.db2.gz KAZNKVXGMFXVAN-VIFPVBQESA-N 1 1 173.256 0.480 10 30 ACEEMO C[N@H+](C[C@@H]1CCCO1)C[C@@H]1CO1 42464056 573961758 /nfs/dbraw/zinc/96/17/58/573961758.db2.gz DJHYPXTYWFGFQW-DTWKUNHWSA-N 1 1 171.240 0.496 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](O)CCS)C1 259028845 573965428 /nfs/dbraw/zinc/96/54/28/573965428.db2.gz DPXCPEASNBAGIJ-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO CCC[N@H+](CC)C[C@](C)(N)C#N 45176028 573964229 /nfs/dbraw/zinc/96/42/29/573964229.db2.gz UPAKXWVUQSNBEZ-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCC[N@@H+](CC)C[C@](C)(N)C#N 45176028 573964234 /nfs/dbraw/zinc/96/42/34/573964234.db2.gz UPAKXWVUQSNBEZ-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCCC[N@H+](C)C[C@](C)(N)C#N 45174619 573964353 /nfs/dbraw/zinc/96/43/53/573964353.db2.gz YNRGPNDCIMIJET-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCCC[N@@H+](C)C[C@](C)(N)C#N 45174619 573964358 /nfs/dbraw/zinc/96/43/58/573964358.db2.gz YNRGPNDCIMIJET-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CN[C@](C)(C#N)CC[N@@H+](C)CCOC 45182985 573964368 /nfs/dbraw/zinc/96/43/68/573964368.db2.gz PMAGAYOXIFLYRC-JTQLQIEISA-N 1 1 199.298 0.456 10 30 ACEEMO CC(C)[N@H+](CCC#N)CCCO 42503986 573964458 /nfs/dbraw/zinc/96/44/58/573964458.db2.gz IMUOWCJEEJRPLO-UHFFFAOYSA-N 1 1 170.256 0.993 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nc(CN(C)C)no1 127790015 573964500 /nfs/dbraw/zinc/96/45/00/573964500.db2.gz YSYDBSZCDGIZMW-SSDOTTSWSA-N 1 1 194.238 0.154 10 30 ACEEMO OCC[N@@H+](C[C@H]1CO1)C1CCCC1 42502808 573965480 /nfs/dbraw/zinc/96/54/80/573965480.db2.gz BEQCCKRLFZDUDR-JTQLQIEISA-N 1 1 185.267 0.622 10 30 ACEEMO CCC[N@H+](CC)C[C@@](C)(N)C#N 45176030 573964749 /nfs/dbraw/zinc/96/47/49/573964749.db2.gz UPAKXWVUQSNBEZ-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CCC[N@@H+](CC)C[C@@](C)(N)C#N 45176030 573964752 /nfs/dbraw/zinc/96/47/52/573964752.db2.gz UPAKXWVUQSNBEZ-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CN[C@](C)(C#N)CC[N@@H+](C)C1CC1 45180121 573964812 /nfs/dbraw/zinc/96/48/12/573964812.db2.gz FGHYEUFTQFBGHH-JTQLQIEISA-N 1 1 181.283 0.972 10 30 ACEEMO CN[C@@](C)(C#N)CC[N@@H+](C)CCOC 45182983 573964976 /nfs/dbraw/zinc/96/49/76/573964976.db2.gz PMAGAYOXIFLYRC-SNVBAGLBSA-N 1 1 199.298 0.456 10 30 ACEEMO CCC[N@@H+](C)CC[C@](C)(N)C#N 45179984 573965081 /nfs/dbraw/zinc/96/50/81/573965081.db2.gz CTGREYXYIZRBDN-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc([C@@H](C)OC)no1 127793388 573965108 /nfs/dbraw/zinc/96/51/08/573965108.db2.gz AGWYSFGZOPBFLD-RQJHMYQMSA-N 1 1 195.222 0.800 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](O)CCS)C1 259028843 573965262 /nfs/dbraw/zinc/96/52/62/573965262.db2.gz DPXCPEASNBAGIJ-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO N#Cc1ccccc1NC[C@@H](N)C[NH3+] 259029093 573965282 /nfs/dbraw/zinc/96/52/82/573965282.db2.gz STVBBZPLKWKVLI-VIFPVBQESA-N 1 1 190.250 0.256 10 30 ACEEMO CCC[NH+](CCC)C[C@@H](N)C#N 45307502 573966506 /nfs/dbraw/zinc/96/65/06/573966506.db2.gz LQXFLVHXZWSIMV-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CN(C)C#CC(=O)[C@@H]1CC[N@@H+](C)C1 259253073 573966372 /nfs/dbraw/zinc/96/63/72/573966372.db2.gz PXJFCSRWLXNVLY-SECBINFHSA-N 1 1 180.251 0.030 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc(COCC)no1 127789247 573966757 /nfs/dbraw/zinc/96/67/57/573966757.db2.gz STNGJGQGGGFESW-ZETCQYMHSA-N 1 1 195.222 0.629 10 30 ACEEMO CC(C)C[N@H+](C[C@H](N)C#N)C1CC1 45316076 573966908 /nfs/dbraw/zinc/96/69/08/573966908.db2.gz ZFUABGIXGVHMBR-SECBINFHSA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)C[N@@H+](C[C@H](N)C#N)C1CC1 45316076 573966913 /nfs/dbraw/zinc/96/69/13/573966913.db2.gz ZFUABGIXGVHMBR-SECBINFHSA-N 1 1 181.283 0.958 10 30 ACEEMO COCC[N@@H+](C[C@H]1CO1)C1CC1 42518189 573967139 /nfs/dbraw/zinc/96/71/39/573967139.db2.gz XNHCLKDARTWTEL-VIFPVBQESA-N 1 1 171.240 0.496 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc(CN(C)C)no1 127790243 573967210 /nfs/dbraw/zinc/96/72/10/573967210.db2.gz YSYDBSZCDGIZMW-ZETCQYMHSA-N 1 1 194.238 0.154 10 30 ACEEMO CCC[N@H+](CC)C[C@H](N)C#N 45309812 573967227 /nfs/dbraw/zinc/96/72/27/573967227.db2.gz HBTHWUPDSMBEOS-MRVPVSSYSA-N 1 1 155.245 0.569 10 30 ACEEMO CCC[N@@H+](CC)C[C@H](N)C#N 45309812 573967231 /nfs/dbraw/zinc/96/72/31/573967231.db2.gz HBTHWUPDSMBEOS-MRVPVSSYSA-N 1 1 155.245 0.569 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)C[C@@H]1CO1 42518187 573968209 /nfs/dbraw/zinc/96/82/09/573968209.db2.gz BTHKQEFZCBEKIG-HTQZYQBOSA-N 1 1 159.229 0.352 10 30 ACEEMO C[C@@]([NH3+])(C#N)CCCSCCO 45333307 573968218 /nfs/dbraw/zinc/96/82/18/573968218.db2.gz HUSYJJVIJQDPEZ-QMMMGPOBSA-N 1 1 188.296 0.733 10 30 ACEEMO CC[N@H+](CC(C)C)C[C@H](N)C#N 45308775 573968240 /nfs/dbraw/zinc/96/82/40/573968240.db2.gz AOYPPWPQPCQFAR-SECBINFHSA-N 1 1 169.272 0.815 10 30 ACEEMO CC[N@@H+](CC(C)C)C[C@H](N)C#N 45308775 573968244 /nfs/dbraw/zinc/96/82/44/573968244.db2.gz AOYPPWPQPCQFAR-SECBINFHSA-N 1 1 169.272 0.815 10 30 ACEEMO COC[C@H](C)[N@@H+](C)C[C@@H]1CO1 42518186 573968246 /nfs/dbraw/zinc/96/82/46/573968246.db2.gz BTHKQEFZCBEKIG-JGVFFNPUSA-N 1 1 159.229 0.352 10 30 ACEEMO CCC[N@@H+](CC1CC1)C[C@H](N)C#N 45315568 573968317 /nfs/dbraw/zinc/96/83/17/573968317.db2.gz PTRCGRNQFSVWDR-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CCC[N@H+](CC1CC1)C[C@H](N)C#N 45315568 573968318 /nfs/dbraw/zinc/96/83/18/573968318.db2.gz PTRCGRNQFSVWDR-SNVBAGLBSA-N 1 1 181.283 0.959 10 30 ACEEMO CCCC[N@H+](CC)C[C@@H](N)C#N 45305763 573968376 /nfs/dbraw/zinc/96/83/76/573968376.db2.gz FZARYJSUUBQPEO-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CCCC[N@@H+](CC)C[C@@H](N)C#N 45305763 573968381 /nfs/dbraw/zinc/96/83/81/573968381.db2.gz FZARYJSUUBQPEO-VIFPVBQESA-N 1 1 169.272 0.959 10 30 ACEEMO CCC[N@@H+](CC1CC1)C[C@@H](N)C#N 45315572 573968572 /nfs/dbraw/zinc/96/85/72/573968572.db2.gz PTRCGRNQFSVWDR-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO CCC[N@H+](CC1CC1)C[C@@H](N)C#N 45315572 573968575 /nfs/dbraw/zinc/96/85/75/573968575.db2.gz PTRCGRNQFSVWDR-JTQLQIEISA-N 1 1 181.283 0.959 10 30 ACEEMO Cc1cc[nH+]c(N)c1[C@@](C)(O)C=O 85074110 573968956 /nfs/dbraw/zinc/96/89/56/573968956.db2.gz BADMTDYIVVKXOD-VIFPVBQESA-N 1 1 180.207 0.379 10 30 ACEEMO C[C@]([NH3+])(C#N)CCCSCCO 45333305 573968993 /nfs/dbraw/zinc/96/89/93/573968993.db2.gz HUSYJJVIJQDPEZ-MRVPVSSYSA-N 1 1 188.296 0.733 10 30 ACEEMO CC[C@@H]1CCC[N@@H+]1C[C@@H](C#N)NC 45282712 573970344 /nfs/dbraw/zinc/97/03/44/573970344.db2.gz UNDJFKIOPAJHAA-NXEZZACHSA-N 1 1 181.283 0.972 10 30 ACEEMO CC[C@@H]1CCC[N@H+]1C[C@@H](C#N)NC 45282712 573970348 /nfs/dbraw/zinc/97/03/48/573970348.db2.gz UNDJFKIOPAJHAA-NXEZZACHSA-N 1 1 181.283 0.972 10 30 ACEEMO CCC[NH+](CCC)C[C@H](N)C#N 45307500 573970486 /nfs/dbraw/zinc/97/04/86/573970486.db2.gz LQXFLVHXZWSIMV-SECBINFHSA-N 1 1 169.272 0.959 10 30 ACEEMO CCC(CC)[N@H+](C)C[C@H](N)C#N 45310792 573970647 /nfs/dbraw/zinc/97/06/47/573970647.db2.gz ULMBTESFPXRHAR-MRVPVSSYSA-N 1 1 169.272 0.958 10 30 ACEEMO CCC(CC)[N@@H+](C)C[C@H](N)C#N 45310792 573970653 /nfs/dbraw/zinc/97/06/53/573970653.db2.gz ULMBTESFPXRHAR-MRVPVSSYSA-N 1 1 169.272 0.958 10 30 ACEEMO N#CC[C@@H]([NH3+])c1cn[nH]c1 259590122 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PBWVRHAVZCLERG-SNVBAGLBSA-N 1 1 167.252 0.712 10 30 ACEEMO C=CCNC(=O)C[C@H]1CC[N@H+](C)C1 82299387 486810431 /nfs/dbraw/zinc/81/04/31/486810431.db2.gz XIGXEHDZHLNNJZ-SECBINFHSA-N 1 1 182.267 0.630 10 30 ACEEMO C=CCNC(=O)C[C@@H]1CC[N@H+](C)C1 82299389 486811351 /nfs/dbraw/zinc/81/13/51/486811351.db2.gz XIGXEHDZHLNNJZ-VIFPVBQESA-N 1 1 182.267 0.630 10 30 ACEEMO CC#CC[N@H+]1CCSC[C@H]1CCO 674876462 486819950 /nfs/dbraw/zinc/81/99/50/486819950.db2.gz PNPDLTJQVLHRDC-SNVBAGLBSA-N 1 1 199.319 0.810 10 30 ACEEMO CC#CC[N@H+]1CCSC[C@@H]1CCO 674876459 486820605 /nfs/dbraw/zinc/82/06/05/486820605.db2.gz PNPDLTJQVLHRDC-JTQLQIEISA-N 1 1 199.319 0.810 10 30 ACEEMO C=CCCC[N@H+](C)CC1(CO)COC1 674908443 486821803 /nfs/dbraw/zinc/82/18/03/486821803.db2.gz COOYUKRTARIFRH-UHFFFAOYSA-N 1 1 199.294 0.893 10 30 ACEEMO C=CC[NH2+]Cc1ncnn1CC 83977230 486850862 /nfs/dbraw/zinc/85/08/62/486850862.db2.gz GFHZMTVXAINUES-UHFFFAOYSA-N 1 1 166.228 0.574 10 30 ACEEMO C=C(C)[C@@H](CO)N1CC[NH+](CC)CC1 677046783 486875459 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C=CC[N@H+](CCOC)C[C@H](C)CO 683040989 487077863 /nfs/dbraw/zinc/07/78/63/487077863.db2.gz LNBOPYSZGKPFQK-JTQLQIEISA-N 1 1 187.283 0.749 10 30 ACEEMO C=CC[N@H+](CCOC)C[C@@H](C)CO 683040994 487077951 /nfs/dbraw/zinc/07/79/51/487077951.db2.gz LNBOPYSZGKPFQK-SNVBAGLBSA-N 1 1 187.283 0.749 10 30 ACEEMO C=CC[N@@H+](CCOC)[C@@H]1CCNC1=O 683040672 487078077 /nfs/dbraw/zinc/07/80/77/487078077.db2.gz FCNMUPUNOMGXKK-SECBINFHSA-N 1 1 198.266 0.009 10 30 ACEEMO C=CC[N@H+](CCOC)[C@@H]1CCNC1=O 683040672 487078081 /nfs/dbraw/zinc/07/80/81/487078081.db2.gz FCNMUPUNOMGXKK-SECBINFHSA-N 1 1 198.266 0.009 10 30 ACEEMO C=CC[N@H+](CCOC)CC(C)(C)O 683041507 487079427 /nfs/dbraw/zinc/07/94/27/487079427.db2.gz YQVVCOVAPHTCGM-UHFFFAOYSA-N 1 1 187.283 0.892 10 30 ACEEMO CC#CC[N@H+](CCOC)[C@@H]1CCOC1 683802466 487099065 /nfs/dbraw/zinc/09/90/65/487099065.db2.gz SUTKFUJBZMVVNH-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@H+](CCOC)[C@H]1CCOC1 683802467 487099095 /nfs/dbraw/zinc/09/90/95/487099095.db2.gz SUTKFUJBZMVVNH-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1C[C@H](O)C(C)(C)C1 684108208 487108246 /nfs/dbraw/zinc/10/82/46/487108246.db2.gz RJHVBCIOWGKSQK-UWVGGRQHSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1C[C@H](O)C(C)(C)C1 684108210 487108389 /nfs/dbraw/zinc/10/83/89/487108389.db2.gz RJHVBCIOWGKSQK-ZJUUUORDSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1C[C@@H](O)C(C)(C)C1 684108209 487108745 /nfs/dbraw/zinc/10/87/45/487108745.db2.gz RJHVBCIOWGKSQK-VHSXEESVSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1C[C@@H](O)C(C)(C)C1 684108207 487108853 /nfs/dbraw/zinc/10/88/53/487108853.db2.gz RJHVBCIOWGKSQK-NXEZZACHSA-N 1 1 199.294 0.626 10 30 ACEEMO CC#CC[N@@H+](CCO)[C@H]1CCO[C@@H]1C 684628515 487128679 /nfs/dbraw/zinc/12/86/79/487128679.db2.gz MDDDHQCMVLLYDC-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CC[N@@H+](CCO)[C@H]1CCO[C@H]1C 684628517 487128703 /nfs/dbraw/zinc/12/87/03/487128703.db2.gz MDDDHQCMVLLYDC-QWRGUYRKSA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CC[N@@H+](CCO)[C@@H]1CCO[C@@H]1C 684628509 487129015 /nfs/dbraw/zinc/12/90/15/487129015.db2.gz MDDDHQCMVLLYDC-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CC[N@@H+](CCO)[C@@H]1CCO[C@H]1C 684628518 487129062 /nfs/dbraw/zinc/12/90/62/487129062.db2.gz MDDDHQCMVLLYDC-WDEREUQCSA-N 1 1 197.278 0.481 10 30 ACEEMO C=C(C)C[NH+]1CCN(CCOC)CC1 685432641 487144709 /nfs/dbraw/zinc/14/47/09/487144709.db2.gz HTCGYSQDCZVXAI-UHFFFAOYSA-N 1 1 198.310 0.827 10 30 ACEEMO CC#CC[N@@H+]1CC[C@@H]1COC 306166245 487150433 /nfs/dbraw/zinc/15/04/33/487150433.db2.gz COWYWYUYOWZLFM-SECBINFHSA-N 1 1 153.225 0.730 10 30 ACEEMO CC#CC[N@@H+]1CC[C@H]1COC 306166246 487150614 /nfs/dbraw/zinc/15/06/14/487150614.db2.gz COWYWYUYOWZLFM-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO CC#CC[N@H+]1C[C@H](O)CC[C@H]1C 306590036 487161649 /nfs/dbraw/zinc/16/16/49/487161649.db2.gz PDCCADZGLSJYBO-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C=CCN1CC[C@H]2C[N@H+](C)C[C@@H]21 306990653 487171005 /nfs/dbraw/zinc/17/10/05/487171005.db2.gz JGSDWMOBCWVXTO-UWVGGRQHSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CN(C)C[C@@H]21 306990653 487171008 /nfs/dbraw/zinc/17/10/08/487171008.db2.gz JGSDWMOBCWVXTO-UWVGGRQHSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CN(C)C[C@@H]21 306990653 487171011 /nfs/dbraw/zinc/17/10/11/487171011.db2.gz JGSDWMOBCWVXTO-UWVGGRQHSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CCN1CC[C@@H]2C[N@H+](C)C[C@@H]21 306990664 487171142 /nfs/dbraw/zinc/17/11/42/487171142.db2.gz JGSDWMOBCWVXTO-ZJUUUORDSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@H+]1CC[C@@H]2CN(C)C[C@@H]21 306990664 487171146 /nfs/dbraw/zinc/17/11/46/487171146.db2.gz JGSDWMOBCWVXTO-ZJUUUORDSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H]2CN(C)C[C@@H]21 306990664 487171151 /nfs/dbraw/zinc/17/11/51/487171151.db2.gz JGSDWMOBCWVXTO-ZJUUUORDSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CCN1CC[C@H]2C[N@H+](C)C[C@H]21 306990658 487171341 /nfs/dbraw/zinc/17/13/41/487171341.db2.gz JGSDWMOBCWVXTO-VHSXEESVSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CN(C)C[C@H]21 306990658 487171346 /nfs/dbraw/zinc/17/13/46/487171346.db2.gz JGSDWMOBCWVXTO-VHSXEESVSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CN(C)C[C@H]21 306990658 487171350 /nfs/dbraw/zinc/17/13/50/487171350.db2.gz JGSDWMOBCWVXTO-VHSXEESVSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CCN1CC[C@@H]2C[N@H+](C)C[C@H]21 306990648 487171438 /nfs/dbraw/zinc/17/14/38/487171438.db2.gz JGSDWMOBCWVXTO-NXEZZACHSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@H+]1CC[C@@H]2CN(C)C[C@H]21 306990648 487171440 /nfs/dbraw/zinc/17/14/40/487171440.db2.gz JGSDWMOBCWVXTO-NXEZZACHSA-N 1 1 166.268 0.808 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H]2CN(C)C[C@H]21 306990648 487171446 /nfs/dbraw/zinc/17/14/46/487171446.db2.gz JGSDWMOBCWVXTO-NXEZZACHSA-N 1 1 166.268 0.808 10 30 ACEEMO CC#CCC[N@H+]1CCC[C@](O)(CO)C1 307545791 487182907 /nfs/dbraw/zinc/18/29/07/487182907.db2.gz KLKGAGMPXBXPAD-LLVKDONJSA-N 1 1 197.278 0.219 10 30 ACEEMO CC#CCC[N@H+]1CCC[C@@](O)(CO)C1 307545792 487182978 /nfs/dbraw/zinc/18/29/78/487182978.db2.gz KLKGAGMPXBXPAD-NSHDSACASA-N 1 1 197.278 0.219 10 30 ACEEMO C=CCOCCNC1CC[NH2+]CC1 308125442 487194399 /nfs/dbraw/zinc/19/43/99/487194399.db2.gz ARPCWQUQDUIPPE-UHFFFAOYSA-N 1 1 184.283 0.531 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1nccn1C 308426170 487200597 /nfs/dbraw/zinc/20/05/97/487200597.db2.gz WWOYMZIDJGEFHA-MRVPVSSYSA-N 1 1 181.239 0.057 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@@H]1C(N)=O 379325415 487238396 /nfs/dbraw/zinc/23/83/96/487238396.db2.gz CEDLJBQUPVUTDH-MRVPVSSYSA-N 1 1 168.240 0.512 10 30 ACEEMO C=CCC[C@@H](O)C[N@H+](C)[C@@H](C)CO 379377256 487240303 /nfs/dbraw/zinc/24/03/03/487240303.db2.gz WXMIGOHDLGNPLF-VHSXEESVSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CCC[C@H](O)C[N@H+](C)[C@@H](C)CO 379377255 487240586 /nfs/dbraw/zinc/24/05/86/487240586.db2.gz WXMIGOHDLGNPLF-UWVGGRQHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1[nH]ncc1C 388332402 487259288 /nfs/dbraw/zinc/25/92/88/487259288.db2.gz FURIWLUMOBNDIB-MRVPVSSYSA-N 1 1 181.239 0.355 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1n[nH]cc1C 388332402 487259290 /nfs/dbraw/zinc/25/92/90/487259290.db2.gz FURIWLUMOBNDIB-MRVPVSSYSA-N 1 1 181.239 0.355 10 30 ACEEMO C=CC[N@H+](CCCC)CC(N)=O 393314594 487265471 /nfs/dbraw/zinc/26/54/71/487265471.db2.gz IABVTHOHYJUJJZ-UHFFFAOYSA-N 1 1 170.256 0.760 10 30 ACEEMO C=CCCNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 393344080 487265977 /nfs/dbraw/zinc/26/59/77/487265977.db2.gz CRLHHKLUKHCHLQ-BDAKNGLRSA-N 1 1 198.266 0.056 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@](CO)(OC)C1 401892228 487289300 /nfs/dbraw/zinc/28/93/00/487289300.db2.gz YJLCUJCDTFDKCC-SNVBAGLBSA-N 1 1 185.267 0.646 10 30 ACEEMO CC#CC[N@@H+]1CCC[C@](CO)(OC)C1 401760969 487289327 /nfs/dbraw/zinc/28/93/27/487289327.db2.gz CBVIIPFKMGKVGH-NSHDSACASA-N 1 1 197.278 0.483 10 30 ACEEMO C=CC[N@@H+]1CCC[C@](CO)(OC)C1 401892227 487289574 /nfs/dbraw/zinc/28/95/74/487289574.db2.gz YJLCUJCDTFDKCC-JTQLQIEISA-N 1 1 185.267 0.646 10 30 ACEEMO CC#CC[N@@H+]1CCC[C@@](CO)(OC)C1 401760967 487289758 /nfs/dbraw/zinc/28/97/58/487289758.db2.gz CBVIIPFKMGKVGH-LLVKDONJSA-N 1 1 197.278 0.483 10 30 ACEEMO CC#CC[N@H+]1C[C@H](C)[C@@H](O)[C@H](C)C1 606255829 487303599 /nfs/dbraw/zinc/30/35/99/487303599.db2.gz JRMJAKOKFZKJQT-URLYPYJESA-N 1 1 181.279 0.958 10 30 ACEEMO C#CCCC[C@@H]([NH3+])C(=O)OC 116430235 582460014 /nfs/dbraw/zinc/46/00/14/582460014.db2.gz FSFXWYSLXUILDM-SSDOTTSWSA-N 1 1 155.197 0.290 10 30 ACEEMO C#CCCCCC[N@@H+]1CC[C@@H]1C(N)=O 757139989 582461556 /nfs/dbraw/zinc/46/15/56/582461556.db2.gz ACPJJBVMXGYFMB-SNVBAGLBSA-N 1 1 194.278 0.740 10 30 ACEEMO C#CCCCCC[N@@H+]1CC[C@H]1C(N)=O 757139979 582461579 /nfs/dbraw/zinc/46/15/79/582461579.db2.gz ACPJJBVMXGYFMB-JTQLQIEISA-N 1 1 194.278 0.740 10 30 ACEEMO C=CCC[N@H+]1CC[C@H]1CN 757141012 582462150 /nfs/dbraw/zinc/46/21/50/582462150.db2.gz CMOCBMDENJLVSD-QMMMGPOBSA-N 1 1 140.230 0.596 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H]1CN 757141012 582462152 /nfs/dbraw/zinc/46/21/52/582462152.db2.gz CMOCBMDENJLVSD-QMMMGPOBSA-N 1 1 140.230 0.596 10 30 ACEEMO C=CCC[N@H+]1CC[C@@H]1CN 757141005 582462537 /nfs/dbraw/zinc/46/25/37/582462537.db2.gz CMOCBMDENJLVSD-MRVPVSSYSA-N 1 1 140.230 0.596 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H]1CN 757141005 582462538 /nfs/dbraw/zinc/46/25/38/582462538.db2.gz CMOCBMDENJLVSD-MRVPVSSYSA-N 1 1 140.230 0.596 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@H]1CN 757142868 582462962 /nfs/dbraw/zinc/46/29/62/582462962.db2.gz FXDDVYCDHMJEIK-IUCAKERBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CC[C@H]1CN 757142845 582462977 /nfs/dbraw/zinc/46/29/77/582462977.db2.gz FXDDVYCDHMJEIK-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@@H]1CN 757142861 582463044 /nfs/dbraw/zinc/46/30/44/582463044.db2.gz FXDDVYCDHMJEIK-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CC[C@@H]1CN 757142872 582463269 /nfs/dbraw/zinc/46/32/69/582463269.db2.gz FXDDVYCDHMJEIK-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCCC[N@H+]1CC[C@H]1CN 757146276 582465257 /nfs/dbraw/zinc/46/52/57/582465257.db2.gz PTLUKQHCIQTUAM-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCCC[N@@H+]1CC[C@H]1CN 757146276 582465258 /nfs/dbraw/zinc/46/52/58/582465258.db2.gz PTLUKQHCIQTUAM-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCCC[N@H+]1CC[C@@H]1CN 757146271 582465376 /nfs/dbraw/zinc/46/53/76/582465376.db2.gz PTLUKQHCIQTUAM-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCCC[N@@H+]1CC[C@@H]1CN 757146271 582465378 /nfs/dbraw/zinc/46/53/78/582465378.db2.gz PTLUKQHCIQTUAM-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)C[C@H](COC)OC 851989786 582496429 /nfs/dbraw/zinc/49/64/29/582496429.db2.gz LGBZONZEQMVFIV-NXEZZACHSA-N 1 1 185.267 0.601 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)C[C@@H](COC)OC 851989789 582496633 /nfs/dbraw/zinc/49/66/33/582496633.db2.gz LGBZONZEQMVFIV-ZJUUUORDSA-N 1 1 185.267 0.601 10 30 ACEEMO C#C[C@H](C)[N@H+](C)C[C@H](COC)OC 851989788 582496717 /nfs/dbraw/zinc/49/67/17/582496717.db2.gz LGBZONZEQMVFIV-VHSXEESVSA-N 1 1 185.267 0.601 10 30 ACEEMO C#C[C@H](C)[N@H+](C)C[C@@H](COC)OC 851989787 582496772 /nfs/dbraw/zinc/49/67/72/582496772.db2.gz LGBZONZEQMVFIV-UWVGGRQHSA-N 1 1 185.267 0.601 10 30 ACEEMO C#CCC[N@H+]1CC[C@@H](n2cncn2)C1 776875767 582504459 /nfs/dbraw/zinc/50/44/59/582504459.db2.gz AGYYNPPYCGTVFB-SNVBAGLBSA-N 1 1 190.250 0.548 10 30 ACEEMO C#CCC[N@H+]1CC[C@H](n2cncn2)C1 776875766 582504513 /nfs/dbraw/zinc/50/45/13/582504513.db2.gz AGYYNPPYCGTVFB-JTQLQIEISA-N 1 1 190.250 0.548 10 30 ACEEMO C[N@H+]1CC[C@@]2(CCCN(CC#N)C2)C1 595506708 582505493 /nfs/dbraw/zinc/50/54/93/582505493.db2.gz GMJRQJIQAWSPNI-NSHDSACASA-N 1 1 193.294 0.928 10 30 ACEEMO C[N@H+]1CC[C@]2(CCCN(CC#N)C2)C1 595506707 582505587 /nfs/dbraw/zinc/50/55/87/582505587.db2.gz GMJRQJIQAWSPNI-LLVKDONJSA-N 1 1 193.294 0.928 10 30 ACEEMO C=CC[C@H](C)[N@@H+](C)[C@@H]1CCNC1=O 878306856 582511920 /nfs/dbraw/zinc/51/19/20/582511920.db2.gz HEAAZBWHZJNRAL-DTWKUNHWSA-N 1 1 182.267 0.771 10 30 ACEEMO C=CC[C@H](C)[N@@H+](C)[C@H]1CCNC1=O 878306857 582511948 /nfs/dbraw/zinc/51/19/48/582511948.db2.gz HEAAZBWHZJNRAL-IUCAKERBSA-N 1 1 182.267 0.771 10 30 ACEEMO C=CC[C@@H](C)[N@@H+](C)[C@H]1CCNC1=O 878306855 582512015 /nfs/dbraw/zinc/51/20/15/582512015.db2.gz HEAAZBWHZJNRAL-BDAKNGLRSA-N 1 1 182.267 0.771 10 30 ACEEMO C=CC[C@@H](C)[N@@H+](C)[C@@H]1CCNC1=O 878306858 582512031 /nfs/dbraw/zinc/51/20/31/582512031.db2.gz HEAAZBWHZJNRAL-RKDXNWHRSA-N 1 1 182.267 0.771 10 30 ACEEMO C#CC[N@@H+](C)CCN(C#N)CC 878499991 582512036 /nfs/dbraw/zinc/51/20/36/582512036.db2.gz AAWZJGYSDDNGCK-UHFFFAOYSA-N 1 1 165.240 0.354 10 30 ACEEMO C#CC[N@H+](C)CCN(C#N)CC 878499991 582512037 /nfs/dbraw/zinc/51/20/37/582512037.db2.gz AAWZJGYSDDNGCK-UHFFFAOYSA-N 1 1 165.240 0.354 10 30 ACEEMO COC(=O)[C@H]([NH3+])CCCC#N 205072063 582513073 /nfs/dbraw/zinc/51/30/73/582513073.db2.gz JCRNFHUXFHHUBL-ZCFIWIBFSA-N 1 1 156.185 0.181 10 30 ACEEMO C#CC[N@H+](C)C[C@](C)(O)CC 17668563 582514663 /nfs/dbraw/zinc/51/46/63/582514663.db2.gz CITWWLJUGNTIOB-SECBINFHSA-N 1 1 155.241 0.712 10 30 ACEEMO C#CC[N@H+](C)C[C@@](C)(O)CC 17668565 582514688 /nfs/dbraw/zinc/51/46/88/582514688.db2.gz CITWWLJUGNTIOB-VIFPVBQESA-N 1 1 155.241 0.712 10 30 ACEEMO C=C(C)C[C@@H](CO)[NH2+]Cc1c[nH]cn1 895713366 582529905 /nfs/dbraw/zinc/52/99/05/582529905.db2.gz OSVBFZMMVATFKG-VIFPVBQESA-N 1 1 195.266 0.826 10 30 ACEEMO C=C(C)C[C@H](CO)[NH2+]Cc1c[nH]cn1 895713365 582530342 /nfs/dbraw/zinc/53/03/42/582530342.db2.gz OSVBFZMMVATFKG-SECBINFHSA-N 1 1 195.266 0.826 10 30 ACEEMO C=CCC[N@H+](C)CC(=O)N(C)CC 379371124 582552882 /nfs/dbraw/zinc/55/28/82/582552882.db2.gz HGQPYHQRTUINCV-UHFFFAOYSA-N 1 1 184.283 0.973 10 30 ACEEMO CCOCC[N@@H+](C)CC#CCOC 379371380 582553007 /nfs/dbraw/zinc/55/30/07/582553007.db2.gz HUYNWNUZZABDDI-UHFFFAOYSA-N 1 1 185.267 0.605 10 30 ACEEMO C=CC(C)(C)[NH2+]Cc1cnn(C)n1 898460169 582554663 /nfs/dbraw/zinc/55/46/63/582554663.db2.gz FWFGWKVRGUXYQJ-UHFFFAOYSA-N 1 1 180.255 0.869 10 30 ACEEMO C=CC(C)(C)[NH2+]Cc1ncnn1C 898460986 582555599 /nfs/dbraw/zinc/55/55/99/582555599.db2.gz XNPRMVRUBHSMJQ-UHFFFAOYSA-N 1 1 180.255 0.869 10 30 ACEEMO C=C1CN(C(=O)C[N@H+](CC)C2CC2)C1 898699235 582555637 /nfs/dbraw/zinc/55/56/37/582555637.db2.gz CBAJIAVJVPVJEG-UHFFFAOYSA-N 1 1 194.278 0.869 10 30 ACEEMO C=C1CN(C(=O)Cn2c[nH+]cc2C)C1 898705950 582556199 /nfs/dbraw/zinc/55/61/99/582556199.db2.gz QSQZMJTYQPZQHJ-UHFFFAOYSA-N 1 1 191.234 0.590 10 30 ACEEMO C=C1CN(C(=O)C[C@H]2CC[N@H+](C)C2)C1 898702934 582556244 /nfs/dbraw/zinc/55/62/44/582556244.db2.gz GCVYWKNSCWBXHO-SNVBAGLBSA-N 1 1 194.278 0.727 10 30 ACEEMO C=C1CN(C(=O)C[C@@H]2CC[N@H+](C)C2)C1 898702933 582556538 /nfs/dbraw/zinc/55/65/38/582556538.db2.gz GCVYWKNSCWBXHO-JTQLQIEISA-N 1 1 194.278 0.727 10 30 ACEEMO C#CC(=O)NCC[C@@H]1CCC[N@H+](C)C1 899160992 582558226 /nfs/dbraw/zinc/55/82/26/582558226.db2.gz DOGLGJMYSOEUAA-JTQLQIEISA-N 1 1 194.278 0.468 10 30 ACEEMO C#CC(=O)NCC[C@H]1CCC[N@H+](C)C1 899160994 582558439 /nfs/dbraw/zinc/55/84/39/582558439.db2.gz DOGLGJMYSOEUAA-SNVBAGLBSA-N 1 1 194.278 0.468 10 30 ACEEMO C=C1C[NH+](C[C@H](O)CC)C1 899899924 582565378 /nfs/dbraw/zinc/56/53/78/582565378.db2.gz DQIXUCIAJCXECG-MRVPVSSYSA-N 1 1 141.214 0.629 10 30 ACEEMO C=C1C[NH+](C[C@@H](O)CC)C1 899899925 582565457 /nfs/dbraw/zinc/56/54/57/582565457.db2.gz DQIXUCIAJCXECG-QMMMGPOBSA-N 1 1 141.214 0.629 10 30 ACEEMO C=C1C[NH+](C[C@H](O)C2(O)CCC2)C1 899900863 582565553 /nfs/dbraw/zinc/56/55/53/582565553.db2.gz XBPOGCJARZQAKY-VIFPVBQESA-N 1 1 183.251 0.134 10 30 ACEEMO C=C1C[NH+](C[C@H](O)C2(O)CCCC2)C1 899900232 582565785 /nfs/dbraw/zinc/56/57/85/582565785.db2.gz MJVWKFDMOJQEAR-JTQLQIEISA-N 1 1 197.278 0.524 10 30 ACEEMO C=C1C[NH+](C[C@@H](O)C2(O)CCCC2)C1 899900233 582565791 /nfs/dbraw/zinc/56/57/91/582565791.db2.gz MJVWKFDMOJQEAR-SNVBAGLBSA-N 1 1 197.278 0.524 10 30 ACEEMO C=C1C[NH+](C[C@@H](O)C2CC2)C1 899900790 582565812 /nfs/dbraw/zinc/56/58/12/582565812.db2.gz VNITWALXZAMWDJ-SECBINFHSA-N 1 1 153.225 0.629 10 30 ACEEMO C=C1C[NH+](C[C@@H](O)C2(O)CCC2)C1 899900862 582565822 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C=CCC[N@H+]1CCNC[C@H]1CCOC 903831203 582627622 /nfs/dbraw/zinc/62/76/22/582627622.db2.gz PHFFWYPOUPAGEI-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@H]1CCOC 903831203 582627624 /nfs/dbraw/zinc/62/76/24/582627624.db2.gz PHFFWYPOUPAGEI-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCC[N@H+]1CCNC[C@@H]1CCOC 903831204 582627757 /nfs/dbraw/zinc/62/77/57/582627757.db2.gz PHFFWYPOUPAGEI-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@@H]1CCOC 903831204 582627760 /nfs/dbraw/zinc/62/77/60/582627760.db2.gz PHFFWYPOUPAGEI-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CC[N@H+]1CC[C@@H]2CC[C@@]21CN 903849770 582628317 /nfs/dbraw/zinc/62/83/17/582628317.db2.gz HDSIZJVNYZLDQU-VHSXEESVSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H]2CC[C@@]21CN 903849770 582628319 /nfs/dbraw/zinc/62/83/19/582628319.db2.gz HDSIZJVNYZLDQU-VHSXEESVSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CC[C@@]21CN 903849767 582628375 /nfs/dbraw/zinc/62/83/75/582628375.db2.gz HDSIZJVNYZLDQU-NXEZZACHSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CC[C@@]21CN 903849767 582628377 /nfs/dbraw/zinc/62/83/77/582628377.db2.gz HDSIZJVNYZLDQU-NXEZZACHSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@H+]1CC[C@H]2CC[C@]21CN 903849771 582628449 /nfs/dbraw/zinc/62/84/49/582628449.db2.gz HDSIZJVNYZLDQU-ZJUUUORDSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@@H+]1CC[C@H]2CC[C@]21CN 903849771 582628452 /nfs/dbraw/zinc/62/84/52/582628452.db2.gz HDSIZJVNYZLDQU-ZJUUUORDSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@H+]1CC[C@@H]2CC[C@]21CN 903849768 582629006 /nfs/dbraw/zinc/62/90/06/582629006.db2.gz HDSIZJVNYZLDQU-UWVGGRQHSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H]2CC[C@]21CN 903849768 582629007 /nfs/dbraw/zinc/62/90/07/582629007.db2.gz HDSIZJVNYZLDQU-UWVGGRQHSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CCCC[N@H+]1CCNC[C@H]1COC 903875214 582629579 /nfs/dbraw/zinc/62/95/79/582629579.db2.gz FIBXXYGCAVZHEK-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCCC[N@@H+]1CCNC[C@H]1COC 903875214 582629581 /nfs/dbraw/zinc/62/95/81/582629581.db2.gz FIBXXYGCAVZHEK-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCC[N@H+]1CCNC[C@H]1COC 903874922 582629674 /nfs/dbraw/zinc/62/96/74/582629674.db2.gz BQKYIPXJTCULOQ-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@H]1COC 903874922 582629675 /nfs/dbraw/zinc/62/96/75/582629675.db2.gz BQKYIPXJTCULOQ-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CCC[N@H+]1CCNC[C@@H]1COC 903874923 582629713 /nfs/dbraw/zinc/62/97/13/582629713.db2.gz BQKYIPXJTCULOQ-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@@H]1COC 903874923 582629714 /nfs/dbraw/zinc/62/97/14/582629714.db2.gz BQKYIPXJTCULOQ-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO C=CCCC[N@H+]1CCNC[C@@H]1COC 903875213 582629823 /nfs/dbraw/zinc/62/98/23/582629823.db2.gz FIBXXYGCAVZHEK-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCCC[N@@H+]1CCNC[C@@H]1COC 903875213 582629825 /nfs/dbraw/zinc/62/98/25/582629825.db2.gz FIBXXYGCAVZHEK-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CC[N@@H+](C)Cc1ccc(N)nn1 904336332 582635287 /nfs/dbraw/zinc/63/52/87/582635287.db2.gz GNBKPJIAQVQKPB-UHFFFAOYSA-N 1 1 178.239 0.677 10 30 ACEEMO C=CC[N@H+](C)Cc1ccc(N)nn1 904336332 582635288 /nfs/dbraw/zinc/63/52/88/582635288.db2.gz GNBKPJIAQVQKPB-UHFFFAOYSA-N 1 1 178.239 0.677 10 30 ACEEMO C#CCNC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 905147262 582643435 /nfs/dbraw/zinc/64/34/35/582643435.db2.gz FASLFLHEHPLLPM-RKDXNWHRSA-N 1 1 195.266 0.011 10 30 ACEEMO C#CCNC(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 905147259 582643598 /nfs/dbraw/zinc/64/35/98/582643598.db2.gz FASLFLHEHPLLPM-IUCAKERBSA-N 1 1 195.266 0.011 10 30 ACEEMO C#CCNC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 905147258 582643580 /nfs/dbraw/zinc/64/35/80/582643580.db2.gz FASLFLHEHPLLPM-DTWKUNHWSA-N 1 1 195.266 0.011 10 30 ACEEMO C=CCNC(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 905149666 582643680 /nfs/dbraw/zinc/64/36/80/582643680.db2.gz TWXIEZHAHGXVON-IUCAKERBSA-N 1 1 197.282 0.564 10 30 ACEEMO C=CCNC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 905149667 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PJYIMHIKPZVDQT-ZETCQYMHSA-N 1 1 173.212 0.079 10 30 ACEEMO N#CCCNC(=O)C[N@H+]1CC[C@H]2C[C@H]21 761096334 582669204 /nfs/dbraw/zinc/66/92/04/582669204.db2.gz QSEOKBBIQIWHNU-DTWKUNHWSA-N 1 1 193.250 0.110 10 30 ACEEMO N#CCCNC(=O)C[N@H+]1CC[C@@H]2C[C@@H]21 761096322 582669275 /nfs/dbraw/zinc/66/92/75/582669275.db2.gz QSEOKBBIQIWHNU-BDAKNGLRSA-N 1 1 193.250 0.110 10 30 ACEEMO C#CC(=O)N1CCC[N@H+](C(C)C)CC1 754002282 582669525 /nfs/dbraw/zinc/66/95/25/582669525.db2.gz ARXRRPAKWIPYNR-UHFFFAOYSA-N 1 1 194.278 0.562 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)CC 732921726 582676258 /nfs/dbraw/zinc/67/62/58/582676258.db2.gz GFAGRRQMTWGKFO-JTQLQIEISA-N 1 1 194.278 0.562 10 30 ACEEMO C#CCCNC(=O)[C@H]1CCCC[N@@H+]1C 733366938 582678769 /nfs/dbraw/zinc/67/87/69/582678769.db2.gz PQMRRHDOSWHUTN-SNVBAGLBSA-N 1 1 194.278 0.610 10 30 ACEEMO C[NH+]1CCN(N=C2CCCOC2)CC1 734744591 582682415 /nfs/dbraw/zinc/68/24/15/582682415.db2.gz UIDMCAMCICBKFG-UHFFFAOYSA-N 1 1 197.282 0.400 10 30 ACEEMO C=C(C)CN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405213470 582687111 /nfs/dbraw/zinc/68/71/11/582687111.db2.gz DWTBCJCIFDBPNR-WDEREUQCSA-N 1 1 196.294 0.313 10 30 ACEEMO CC#CCC[N@H+]1CCC[C@@H]1CO 157778120 582695507 /nfs/dbraw/zinc/69/55/07/582695507.db2.gz DAURUHVHHVGWNQ-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO CCOC(=O)C#C[C@@H]1CCC[N@@H+]1C 260534705 582695516 /nfs/dbraw/zinc/69/55/16/582695516.db2.gz USDXMWHMAUQCKV-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO CCOC(=O)C#C[C@@H]1CCC[N@H+]1C 260534705 582695519 /nfs/dbraw/zinc/69/55/19/582695519.db2.gz USDXMWHMAUQCKV-VIFPVBQESA-N 1 1 181.235 0.647 10 30 ACEEMO CCOC(=O)C#C[C@H]1CCC[N@@H+]1C 260534700 582695729 /nfs/dbraw/zinc/69/57/29/582695729.db2.gz USDXMWHMAUQCKV-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO CCOC(=O)C#C[C@H]1CCC[N@H+]1C 260534700 582695731 /nfs/dbraw/zinc/69/57/31/582695731.db2.gz USDXMWHMAUQCKV-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO CCOC(=O)C#CC1CCC[NH2+]C1 260560525 582695738 /nfs/dbraw/zinc/69/57/38/582695738.db2.gz WLCSRSFTQZMFIF-VIFPVBQESA-N 1 1 181.235 0.553 10 30 ACEEMO CCOC(=O)C#CC1CCC[NH2+]C1 260560524 582695927 /nfs/dbraw/zinc/69/59/27/582695927.db2.gz WLCSRSFTQZMFIF-SECBINFHSA-N 1 1 181.235 0.553 10 30 ACEEMO CC#CCC[N@@H+]1CCO[C@H](CO)C1 158752382 582697069 /nfs/dbraw/zinc/69/70/69/582697069.db2.gz VAVOSJDDMNUOED-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@H+]1CCO[C@H](CO)C1 158752382 582697070 /nfs/dbraw/zinc/69/70/70/582697070.db2.gz VAVOSJDDMNUOED-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@@H+]1CCO[C@@H](CO)C1 158752544 582697277 /nfs/dbraw/zinc/69/72/77/582697277.db2.gz VAVOSJDDMNUOED-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@H+]1CCO[C@@H](CO)C1 158752544 582697279 /nfs/dbraw/zinc/69/72/79/582697279.db2.gz VAVOSJDDMNUOED-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO C=C(C)CC[N@H+]1CCO[C@@H](CO)C1 168041463 582706228 /nfs/dbraw/zinc/70/62/28/582706228.db2.gz PLSHXBGUCUCURI-SNVBAGLBSA-N 1 1 185.267 0.646 10 30 ACEEMO C=C(C)CC[N@H+]1CCO[C@H](CO)C1 168041360 582706354 /nfs/dbraw/zinc/70/63/54/582706354.db2.gz PLSHXBGUCUCURI-JTQLQIEISA-N 1 1 185.267 0.646 10 30 ACEEMO C=CCC[N@H+](C)CCC(N)=O 378971302 582712446 /nfs/dbraw/zinc/71/24/46/582712446.db2.gz IBMZWCZDZZMFHT-UHFFFAOYSA-N 1 1 156.229 0.370 10 30 ACEEMO C#CC[N@H+](CC#CC)C[C@@H](O)C1CC1 838854332 582721696 /nfs/dbraw/zinc/72/16/96/582721696.db2.gz NNAMGTGQUPNFLJ-GFCCVEGCSA-N 1 1 191.274 0.716 10 30 ACEEMO CC[N@H+](CCC#N)C[C@@H](O)C1CC1 838866594 582722173 /nfs/dbraw/zinc/72/21/73/582722173.db2.gz XTPYAQVUGIMMIU-SNVBAGLBSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[N@@H+](CCC#N)C[C@@H](O)C1CC1 838866594 582722176 /nfs/dbraw/zinc/72/21/76/582722176.db2.gz XTPYAQVUGIMMIU-SNVBAGLBSA-N 1 1 182.267 0.993 10 30 ACEEMO C#CC[N@H+](CC)C[C@@H](O)C1CC1 838863162 582722228 /nfs/dbraw/zinc/72/22/28/582722228.db2.gz QZMMFACXTXPZCT-SNVBAGLBSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[NH+](CC#C)CCc1cn[nH]c1 838862043 582722518 /nfs/dbraw/zinc/72/25/18/582722518.db2.gz RBCFWPJPLPAZTA-UHFFFAOYSA-N 1 1 187.246 0.521 10 30 ACEEMO C#CC[N@H+](CC)C[C@H](O)C1CC1 838863160 582722586 /nfs/dbraw/zinc/72/25/86/582722586.db2.gz QZMMFACXTXPZCT-JTQLQIEISA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@H+](CC#CC)C[C@H](O)C1CC1 838854334 582722601 /nfs/dbraw/zinc/72/26/01/582722601.db2.gz NNAMGTGQUPNFLJ-LBPRGKRZSA-N 1 1 191.274 0.716 10 30 ACEEMO CC[N@H+](CCC#N)C[C@H](O)C1CC1 838866593 582722608 /nfs/dbraw/zinc/72/26/08/582722608.db2.gz XTPYAQVUGIMMIU-JTQLQIEISA-N 1 1 182.267 0.993 10 30 ACEEMO CC[N@@H+](CCC#N)C[C@H](O)C1CC1 838866593 582722609 /nfs/dbraw/zinc/72/26/09/582722609.db2.gz XTPYAQVUGIMMIU-JTQLQIEISA-N 1 1 182.267 0.993 10 30 ACEEMO C#CC[N@H+](C[C@H](O)C1CC1)C1CC1 838932229 582722825 /nfs/dbraw/zinc/72/28/25/582722825.db2.gz MEVXROWZHZITFR-NSHDSACASA-N 1 1 179.263 0.855 10 30 ACEEMO C#CCOCC[N@H+](C)C[C@@H](O)C1CC1 838906885 582723093 /nfs/dbraw/zinc/72/30/93/582723093.db2.gz RGCBWPDCOWFGAR-LLVKDONJSA-N 1 1 197.278 0.339 10 30 ACEEMO C=CC[N@H+](CCOC)C[C@H](O)C1CC1 838965729 582723134 /nfs/dbraw/zinc/72/31/34/582723134.db2.gz YIXZJQCROYPGIZ-NSHDSACASA-N 1 1 199.294 0.892 10 30 ACEEMO C=CC[N@H+](CCOC)C[C@@H](O)C1CC1 838965728 582723204 /nfs/dbraw/zinc/72/32/04/582723204.db2.gz YIXZJQCROYPGIZ-LLVKDONJSA-N 1 1 199.294 0.892 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)C1CC1 838971746 582723272 /nfs/dbraw/zinc/72/32/72/582723272.db2.gz RPCCZNSJOKXXQZ-PSASIEDQSA-N 1 1 167.252 0.711 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@H](O)C1CC1 838971748 582723312 /nfs/dbraw/zinc/72/33/12/582723312.db2.gz RPCCZNSJOKXXQZ-SCZZXKLOSA-N 1 1 167.252 0.711 10 30 ACEEMO C#CCOCC[N@H+](C)C[C@H](O)C1CC1 838906899 582723668 /nfs/dbraw/zinc/72/36/68/582723668.db2.gz RGCBWPDCOWFGAR-NSHDSACASA-N 1 1 197.278 0.339 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@H](O)C1CC1 838971750 582723681 /nfs/dbraw/zinc/72/36/81/582723681.db2.gz RPCCZNSJOKXXQZ-WPRPVWTQSA-N 1 1 167.252 0.711 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@@H](O)C1CC1 838971749 582723720 /nfs/dbraw/zinc/72/37/20/582723720.db2.gz 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/nfs/dbraw/zinc/72/70/45/582727045.db2.gz BPYIJWXWZBQXEY-WDEREUQCSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CCOC1 839196298 582727047 /nfs/dbraw/zinc/72/70/47/582727047.db2.gz BPYIJWXWZBQXEY-WDEREUQCSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CC(C)C 839187006 582727061 /nfs/dbraw/zinc/72/70/61/582727061.db2.gz XHHSQRSESLMTIA-JTQLQIEISA-N 1 1 167.252 0.976 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1CCC=C 839196645 582727122 /nfs/dbraw/zinc/72/71/22/582727122.db2.gz NGUPYUFSGYYCBW-SNVBAGLBSA-N 1 1 165.236 0.897 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1CCC=C 839196645 582727124 /nfs/dbraw/zinc/72/71/24/582727124.db2.gz NGUPYUFSGYYCBW-SNVBAGLBSA-N 1 1 165.236 0.897 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CCCCOC 839196860 582727158 /nfs/dbraw/zinc/72/71/58/582727158.db2.gz SEUQVEUZCVOJCY-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CCCCOC 839196860 582727160 /nfs/dbraw/zinc/72/71/60/582727160.db2.gz SEUQVEUZCVOJCY-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO 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/nfs/dbraw/zinc/72/74/31/582727431.db2.gz DYAZQBXQQKQYAT-GMTAPVOTSA-N 1 1 179.263 0.976 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1C[C@H]1C[C@H]1C 839188476 582727434 /nfs/dbraw/zinc/72/74/34/582727434.db2.gz DYAZQBXQQKQYAT-GMTAPVOTSA-N 1 1 179.263 0.976 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1C[C@@H](C)COC 839188984 582727449 /nfs/dbraw/zinc/72/74/49/582727449.db2.gz MBOBZWXENHQIDI-MNOVXSKESA-N 1 1 197.278 0.603 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1C[C@@H](C)COC 839188984 582727451 /nfs/dbraw/zinc/72/74/51/582727451.db2.gz MBOBZWXENHQIDI-MNOVXSKESA-N 1 1 197.278 0.603 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CCOC1 839196296 582727482 /nfs/dbraw/zinc/72/74/82/582727482.db2.gz BPYIJWXWZBQXEY-QWRGUYRKSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1C[C@@H]1CCOC1 839196296 582727484 /nfs/dbraw/zinc/72/74/84/582727484.db2.gz BPYIJWXWZBQXEY-QWRGUYRKSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CC1(C)COC1 839196877 582727512 /nfs/dbraw/zinc/72/75/12/582727512.db2.gz 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C#C[C@@H]1COCC[N@@H+]1C[C@@H]1C[C@H]1C 839188478 582727544 /nfs/dbraw/zinc/72/75/44/582727544.db2.gz DYAZQBXQQKQYAT-OUAUKWLOSA-N 1 1 179.263 0.976 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CCCOC 839196248 582727571 /nfs/dbraw/zinc/72/75/71/582727571.db2.gz AXIAQHZYZXXKKE-JTQLQIEISA-N 1 1 183.251 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CCCOC 839196248 582727573 /nfs/dbraw/zinc/72/75/73/582727573.db2.gz AXIAQHZYZXXKKE-JTQLQIEISA-N 1 1 183.251 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CC1CC1 839186302 582727623 /nfs/dbraw/zinc/72/76/23/582727623.db2.gz GURGVDAXBCAGNW-JTQLQIEISA-N 1 1 165.236 0.730 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CC1CC1 839186302 582727625 /nfs/dbraw/zinc/72/76/25/582727625.db2.gz GURGVDAXBCAGNW-JTQLQIEISA-N 1 1 165.236 0.730 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1C[C@H](C)COC 839188985 582727630 /nfs/dbraw/zinc/72/76/30/582727630.db2.gz MBOBZWXENHQIDI-QWRGUYRKSA-N 1 1 197.278 0.603 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1C[C@H](C)COC 839188985 582727631 /nfs/dbraw/zinc/72/76/31/582727631.db2.gz MBOBZWXENHQIDI-QWRGUYRKSA-N 1 1 197.278 0.603 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1CC1CC1 839186303 582727652 /nfs/dbraw/zinc/72/76/52/582727652.db2.gz GURGVDAXBCAGNW-SNVBAGLBSA-N 1 1 165.236 0.730 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1CC1CC1 839186303 582727654 /nfs/dbraw/zinc/72/76/54/582727654.db2.gz GURGVDAXBCAGNW-SNVBAGLBSA-N 1 1 165.236 0.730 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1C[C@H]1CCOC1 839196295 582727725 /nfs/dbraw/zinc/72/77/25/582727725.db2.gz BPYIJWXWZBQXEY-MNOVXSKESA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1C[C@H]1CCOC1 839196295 582727728 /nfs/dbraw/zinc/72/77/28/582727728.db2.gz BPYIJWXWZBQXEY-MNOVXSKESA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CCC 839196570 582727792 /nfs/dbraw/zinc/72/77/92/582727792.db2.gz MRBAFNDALYWGJQ-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CCC 839196570 582727796 /nfs/dbraw/zinc/72/77/96/582727796.db2.gz MRBAFNDALYWGJQ-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1C[C@H]1CCOC1 839196293 582727853 /nfs/dbraw/zinc/72/78/53/582727853.db2.gz BPYIJWXWZBQXEY-GHMZBOCLSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1C[C@H]1CCOC1 839196293 582727855 /nfs/dbraw/zinc/72/78/55/582727855.db2.gz BPYIJWXWZBQXEY-GHMZBOCLSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1CC1(C)COC1 839196878 582727891 /nfs/dbraw/zinc/72/78/91/582727891.db2.gz SXSUULUMRCOZQW-SNVBAGLBSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1CC1(C)COC1 839196878 582727892 /nfs/dbraw/zinc/72/78/92/582727892.db2.gz SXSUULUMRCOZQW-SNVBAGLBSA-N 1 1 195.262 0.357 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CCCCCO 839196384 582727899 /nfs/dbraw/zinc/72/78/99/582727899.db2.gz GJOKAUBWQDMQTH-NSHDSACASA-N 1 1 197.278 0.483 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CCCCCO 839196384 582727900 /nfs/dbraw/zinc/72/79/00/582727900.db2.gz GJOKAUBWQDMQTH-NSHDSACASA-N 1 1 197.278 0.483 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1CCC=C 839196641 582727902 /nfs/dbraw/zinc/72/79/02/582727902.db2.gz NGUPYUFSGYYCBW-JTQLQIEISA-N 1 1 165.236 0.897 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1CCC=C 839196641 582727903 /nfs/dbraw/zinc/72/79/03/582727903.db2.gz NGUPYUFSGYYCBW-JTQLQIEISA-N 1 1 165.236 0.897 10 30 ACEEMO C#CCCC[N@@H+]1CCOC[C@@H]1C#C 839199877 582728137 /nfs/dbraw/zinc/72/81/37/582728137.db2.gz ZUUIIEIWLLMRMH-NSHDSACASA-N 1 1 177.247 0.734 10 30 ACEEMO C#CCCC[N@H+]1CCOC[C@@H]1C#C 839199877 582728138 /nfs/dbraw/zinc/72/81/38/582728138.db2.gz ZUUIIEIWLLMRMH-NSHDSACASA-N 1 1 177.247 0.734 10 30 ACEEMO C#C[C@H]1COCC[N@H+]1C[C@@H](O)C(C)C 839199225 582728235 /nfs/dbraw/zinc/72/82/35/582728235.db2.gz CKDQPDMMFFWLIU-WDEREUQCSA-N 1 1 197.278 0.337 10 30 ACEEMO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)C(C)C 839199225 582728236 /nfs/dbraw/zinc/72/82/36/582728236.db2.gz CKDQPDMMFFWLIU-WDEREUQCSA-N 1 1 197.278 0.337 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1C[C@H](O)C(C)C 839199222 582728243 /nfs/dbraw/zinc/72/82/43/582728243.db2.gz CKDQPDMMFFWLIU-MNOVXSKESA-N 1 1 197.278 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/nfs/dbraw/zinc/72/87/31/582728731.db2.gz DMTLMUVQUAEMQZ-JTQLQIEISA-N 1 1 197.278 0.481 10 30 ACEEMO C#C[C@@H]1COCC[N@H+]1C[C@@H](O)C(C)C 839199221 582728829 /nfs/dbraw/zinc/72/88/29/582728829.db2.gz CKDQPDMMFFWLIU-GHMZBOCLSA-N 1 1 197.278 0.337 10 30 ACEEMO C#C[C@@H]1COCC[N@@H+]1C[C@@H](O)C(C)C 839199221 582728831 /nfs/dbraw/zinc/72/88/31/582728831.db2.gz CKDQPDMMFFWLIU-GHMZBOCLSA-N 1 1 197.278 0.337 10 30 ACEEMO C#CC[N@H+]1C[C@@H]2C[C@H]1CS2 839201951 582728909 /nfs/dbraw/zinc/72/89/09/582728909.db2.gz WRPYRNBNDWVYRW-YUMQZZPRSA-N 1 1 153.250 0.809 10 30 ACEEMO C#CC[NH+](CC#C)[C@@H](CO)C(=C)C 839501098 582730127 /nfs/dbraw/zinc/73/01/27/582730127.db2.gz UOPDPLHOPPISKO-NSHDSACASA-N 1 1 177.247 0.492 10 30 ACEEMO C#CC[NH+](CC#C)[C@H](CO)C(=C)C 839501097 582730298 /nfs/dbraw/zinc/73/02/98/582730298.db2.gz UOPDPLHOPPISKO-LLVKDONJSA-N 1 1 177.247 0.492 10 30 ACEEMO C#CCN(CC)C(=O)C[N@H+](C)CCC 741212260 582731567 /nfs/dbraw/zinc/73/15/67/582731567.db2.gz IAWXKSKOAJNOPY-UHFFFAOYSA-N 1 1 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/nfs/dbraw/zinc/73/78/69/582737869.db2.gz GRIJNCZULWVRCT-UHFFFAOYSA-N 1 1 165.236 0.327 10 30 ACEEMO C#CC[N@H+](CC#CC)CCOCC 743852201 582738375 /nfs/dbraw/zinc/73/83/75/582738375.db2.gz DEILHHONSVGXIT-UHFFFAOYSA-N 1 1 179.263 0.981 10 30 ACEEMO C#CC[N@@H+](CC#CC)CCOCC 743852201 582738379 /nfs/dbraw/zinc/73/83/79/582738379.db2.gz DEILHHONSVGXIT-UHFFFAOYSA-N 1 1 179.263 0.981 10 30 ACEEMO C#CC[N@@H+](CC)CCN1CCOCC1 746456678 582746248 /nfs/dbraw/zinc/74/62/48/582746248.db2.gz DYKBZDILTZXUPZ-UHFFFAOYSA-N 1 1 196.294 0.274 10 30 ACEEMO C#CCN1CC[N@@H+](CC#C)C(C)(C)C1 747960036 582751477 /nfs/dbraw/zinc/75/14/77/582751477.db2.gz BTLUSJDRRGSXQY-UHFFFAOYSA-N 1 1 190.290 0.649 10 30 ACEEMO C#CCN1CC[N@@H+](CC#C)CC1(C)C 747960036 582751479 /nfs/dbraw/zinc/75/14/79/582751479.db2.gz BTLUSJDRRGSXQY-UHFFFAOYSA-N 1 1 190.290 0.649 10 30 ACEEMO C#CCN1CC[N@H+](CC#C)CC1(C)C 747960036 582751480 /nfs/dbraw/zinc/75/14/80/582751480.db2.gz BTLUSJDRRGSXQY-UHFFFAOYSA-N 1 1 190.290 0.649 10 30 ACEEMO 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/nfs/dbraw/zinc/79/62/01/582796201.db2.gz PJGJEVLOBUAIEH-UHFFFAOYSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CCCC[N@H+]1CCO[C@H]([C@@H](C)O)C1 839672669 582796396 /nfs/dbraw/zinc/79/63/96/582796396.db2.gz STIZJGSUWVVORZ-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO C#CC[N@H+](CC)CC1(O)CCC1 757549167 582796456 /nfs/dbraw/zinc/79/64/56/582796456.db2.gz WCLZYKDCGBPXOY-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C#CC[N@@H+]1CCC[C@](C)(C(=O)OC)C1 839664574 582796768 /nfs/dbraw/zinc/79/67/68/582796768.db2.gz CJJBLSHRROFJOM-NSHDSACASA-N 1 1 195.262 0.895 10 30 ACEEMO C#CC[N@@H+](C[C@H]1CCC(=O)N1)C(C)C 839669404 582796951 /nfs/dbraw/zinc/79/69/51/582796951.db2.gz FUEBABREPXMCLQ-SNVBAGLBSA-N 1 1 194.278 0.609 10 30 ACEEMO C#CCCC[N@H+]1CCO[C@H]([C@H](C)O)C1 839672670 582797008 /nfs/dbraw/zinc/79/70/08/582797008.db2.gz STIZJGSUWVVORZ-QWRGUYRKSA-N 1 1 197.278 0.481 10 30 ACEEMO C#CCCC[N@H+]1CCO[C@@H]([C@@H](C)O)C1 839672666 582797043 /nfs/dbraw/zinc/79/70/43/582797043.db2.gz STIZJGSUWVVORZ-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO C#CCC[N@@H+]1CCN(C(C)=O)C[C@@H]1C 760846632 582808378 /nfs/dbraw/zinc/80/83/78/582808378.db2.gz ILAMTHICGZQSFW-JTQLQIEISA-N 1 1 194.278 0.562 10 30 ACEEMO C#CCC[N@@H+]1CCN(C(C)=O)C[C@H]1C 760846635 582808435 /nfs/dbraw/zinc/80/84/35/582808435.db2.gz ILAMTHICGZQSFW-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H]2C[C@H]21 761091052 582809053 /nfs/dbraw/zinc/80/90/53/582809053.db2.gz JIVFLITXJAFKRN-LPEHRKFASA-N 1 1 192.262 0.219 10 30 ACEEMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@@H]2C[C@@H]21 761084817 582809645 /nfs/dbraw/zinc/80/96/45/582809645.db2.gz BANWADVHUUPPLT-AEJSXWLSSA-N 1 1 194.278 0.771 10 30 ACEEMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@H]2C[C@H]21 761084831 582809739 /nfs/dbraw/zinc/80/97/39/582809739.db2.gz BANWADVHUUPPLT-LPEHRKFASA-N 1 1 194.278 0.771 10 30 ACEEMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H]2C[C@@H]21 761091038 582809983 /nfs/dbraw/zinc/80/99/83/582809983.db2.gz JIVFLITXJAFKRN-AEJSXWLSSA-N 1 1 192.262 0.219 10 30 ACEEMO 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/nfs/dbraw/zinc/82/10/93/582821093.db2.gz AGNRTFXDSFUCFX-UHFFFAOYSA-N 1 1 197.278 0.747 10 30 ACEEMO C#CC[N@@H+](CCn1cncn1)C1CC1 763957535 582821217 /nfs/dbraw/zinc/82/12/17/582821217.db2.gz BYSLHTFTVWJTEP-UHFFFAOYSA-N 1 1 190.250 0.376 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H]1C(=O)N(C)C 764235378 582822246 /nfs/dbraw/zinc/82/22/46/582822246.db2.gz VUANJXMZIPWTIC-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO C#CC[NH+](CC#C)CCn1ccnc1 766249663 582827465 /nfs/dbraw/zinc/82/74/65/582827465.db2.gz OCLHQRJTNWXFFP-UHFFFAOYSA-N 1 1 187.246 0.452 10 30 ACEEMO CC#CCONC(=[NH2+])Cn1cccn1 766064449 582827813 /nfs/dbraw/zinc/82/78/13/582827813.db2.gz OMBXIKUATTUWNL-UHFFFAOYSA-N 1 1 192.222 0.405 10 30 ACEEMO C#CC[NH+](CC#C)CCC(=O)C1CC1 767411589 582831707 /nfs/dbraw/zinc/83/17/07/582831707.db2.gz NWXGVSPXZBKLJA-UHFFFAOYSA-N 1 1 189.258 0.924 10 30 ACEEMO C#CC[N@@H+]1CCOC2(CCOCC2)C1 767904431 582833124 /nfs/dbraw/zinc/83/31/24/582833124.db2.gz DEAVMUNKHCHXNE-UHFFFAOYSA-N 1 1 195.262 0.501 10 30 ACEEMO 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10 30 ACEEMO C#CCC[N@@H+](CC)Cc1cn(C)nn1 782104023 582882841 /nfs/dbraw/zinc/88/28/41/582882841.db2.gz ZMYSWZDBCBJOTH-UHFFFAOYSA-N 1 1 192.266 0.660 10 30 ACEEMO C#CCC[N@H+](CC)Cc1cn(C)nn1 782104023 582882846 /nfs/dbraw/zinc/88/28/46/582882846.db2.gz ZMYSWZDBCBJOTH-UHFFFAOYSA-N 1 1 192.266 0.660 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1C[C@@H]2C[C@]2(CO)C1 782624897 582885091 /nfs/dbraw/zinc/88/50/91/582885091.db2.gz VLQUOMXETGOCDZ-GARJFASQSA-N 1 1 197.278 0.238 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1C[C@H]2C[C@@]2(CO)C1 782624899 582885112 /nfs/dbraw/zinc/88/51/12/582885112.db2.gz VLQUOMXETGOCDZ-VWYCJHECSA-N 1 1 197.278 0.238 10 30 ACEEMO CC#CCC[N@@H+]1CC(=O)N(C)C[C@H]1C 782582693 582885233 /nfs/dbraw/zinc/88/52/33/582885233.db2.gz FDTSXOKLAJRDJX-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO CC#CCC[N@H+]1CC(=O)N(C)C[C@H]1C 782582693 582885235 /nfs/dbraw/zinc/88/52/35/582885235.db2.gz FDTSXOKLAJRDJX-SNVBAGLBSA-N 1 1 194.278 0.562 10 30 ACEEMO CC#CCC[N@@H+]1CC(=O)N(C)C[C@@H]1C 782582691 582885618 /nfs/dbraw/zinc/88/56/18/582885618.db2.gz FDTSXOKLAJRDJX-JTQLQIEISA-N 1 1 194.278 0.562 10 30 ACEEMO CC#CCC[N@H+]1CC(=O)N(C)C[C@@H]1C 782582691 582885620 /nfs/dbraw/zinc/88/56/20/582885620.db2.gz FDTSXOKLAJRDJX-JTQLQIEISA-N 1 1 194.278 0.562 10 30 ACEEMO C#CCC[N@H+](CCOC)[C@H]1CCOC1 786192106 582896268 /nfs/dbraw/zinc/89/62/68/582896268.db2.gz LBCSDUZKIKMMFT-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO C#CCC[N@H+](CCOC)[C@@H]1CCOC1 786192103 582896471 /nfs/dbraw/zinc/89/64/71/582896471.db2.gz LBCSDUZKIKMMFT-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO C=C(Cl)C[N@@H+]1CCn2nncc2C1 847038773 583161589 /nfs/dbraw/zinc/16/15/89/583161589.db2.gz YRHCOBRTNZOIDI-UHFFFAOYSA-N 1 1 198.657 0.846 10 30 ACEEMO C=C(Cl)C[N@H+]1CCn2nncc2C1 847038773 583161591 /nfs/dbraw/zinc/16/15/91/583161591.db2.gz YRHCOBRTNZOIDI-UHFFFAOYSA-N 1 1 198.657 0.846 10 30 ACEEMO C#C[C@@H]1CCC[N@H+]([C@@H](CC)C(N)=O)C1 847023682 583161601 /nfs/dbraw/zinc/16/16/01/583161601.db2.gz NTGBZHOSLNOYFE-ZJUUUORDSA-N 1 1 194.278 0.596 10 30 ACEEMO C#C[C@@H]1CCC[N@H+](CCCO)C1 847027712 583161662 /nfs/dbraw/zinc/16/16/62/583161662.db2.gz WEJZOPSSUMIIFF-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C#CCCC[N@H+]1CCn2nncc2C1 847025881 583161673 /nfs/dbraw/zinc/16/16/73/583161673.db2.gz MPHXJNTXTDOPJV-UHFFFAOYSA-N 1 1 190.250 0.507 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(N)=O 787329006 582899176 /nfs/dbraw/zinc/89/91/76/582899176.db2.gz BKEMSGHQPJOZQG-IVZWLZJFSA-N 1 1 192.262 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(N)=O 787329007 582899411 /nfs/dbraw/zinc/89/94/11/582899411.db2.gz BKEMSGHQPJOZQG-LPEHRKFASA-N 1 1 192.262 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O 787329004 582899815 /nfs/dbraw/zinc/89/98/15/582899815.db2.gz BKEMSGHQPJOZQG-AEJSXWLSSA-N 1 1 192.262 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O 787329005 582899892 /nfs/dbraw/zinc/89/98/92/582899892.db2.gz BKEMSGHQPJOZQG-GUBZILKMSA-N 1 1 192.262 0.205 10 30 ACEEMO C#CC(C)(C)[N@H+](C)CCOCCOC 787996823 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/nfs/dbraw/zinc/91/73/20/582917320.db2.gz CJNAKQQFSHNHOJ-UHFFFAOYSA-N 1 1 177.251 0.794 10 30 ACEEMO C#CC[N@H+](C)Cc1cnn(C)c1C 792301171 582917323 /nfs/dbraw/zinc/91/73/23/582917323.db2.gz CJNAKQQFSHNHOJ-UHFFFAOYSA-N 1 1 177.251 0.794 10 30 ACEEMO C#CC[N@H+](C)[C@H](C)CN1CCOCC1 792305291 582917404 /nfs/dbraw/zinc/91/74/04/582917404.db2.gz HYWWAWPAUGRUHP-LLVKDONJSA-N 1 1 196.294 0.272 10 30 ACEEMO C#CC[N@H+]1CCC[C@H]1Cn1ccnn1 794103050 582919421 /nfs/dbraw/zinc/91/94/21/582919421.db2.gz GQGIGZQSQILVFP-JTQLQIEISA-N 1 1 190.250 0.376 10 30 ACEEMO C#CCOCC[N@H+](C)[C@@H]1CCOC1 794561209 582920206 /nfs/dbraw/zinc/92/02/06/582920206.db2.gz FXZLIACCZOMAQQ-SNVBAGLBSA-N 1 1 183.251 0.357 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)CC(=O)N(C)OC 794574222 582920332 /nfs/dbraw/zinc/92/03/32/582920332.db2.gz CIFDWGYWGITULB-UHFFFAOYSA-N 1 1 198.266 0.350 10 30 ACEEMO C#CC(C)(C)[N@H+](C)CC(=O)N(C)OC 794574222 582920334 /nfs/dbraw/zinc/92/03/34/582920334.db2.gz CIFDWGYWGITULB-UHFFFAOYSA-N 1 1 198.266 0.350 10 30 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/nfs/dbraw/zinc/02/78/55/583027855.db2.gz DTIWSZHOAPYTRM-NSHDSACASA-N 1 1 180.295 0.892 10 30 ACEEMO C#CCN1CC[N@H+](C)C[C@H]1CC 821336549 583028156 /nfs/dbraw/zinc/02/81/56/583028156.db2.gz DBEUFRUIJGPHDP-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+]1CCN(C)C[C@H]1CC 821336549 583028158 /nfs/dbraw/zinc/02/81/58/583028158.db2.gz DBEUFRUIJGPHDP-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCN(C)C[C@H]1CC 821336549 583028159 /nfs/dbraw/zinc/02/81/59/583028159.db2.gz DBEUFRUIJGPHDP-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCN1CC[N@H+](C)C[C@@H]1CC 821336548 583028330 /nfs/dbraw/zinc/02/83/30/583028330.db2.gz DBEUFRUIJGPHDP-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+]1CCN(C)C[C@@H]1CC 821336548 583028333 /nfs/dbraw/zinc/02/83/33/583028333.db2.gz DBEUFRUIJGPHDP-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCN(C)C[C@@H]1CC 821336548 583028335 /nfs/dbraw/zinc/02/83/35/583028335.db2.gz DBEUFRUIJGPHDP-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO 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/nfs/dbraw/zinc/03/27/74/583032774.db2.gz WTHDUCOCNNHVDD-VHSXEESVSA-N 1 1 194.278 0.466 10 30 ACEEMO C#C[C@@H](C)NC(=O)C[C@@H]1CC[N@@H+](C)C1 822083617 583032919 /nfs/dbraw/zinc/03/29/19/583032919.db2.gz WTHDUCOCNNHVDD-ZJUUUORDSA-N 1 1 194.278 0.466 10 30 ACEEMO C#CCN(C)C(=O)C[C@@H]1CC[N@@H+](C)C1 822369573 583035202 /nfs/dbraw/zinc/03/52/02/583035202.db2.gz CAZZRTZNSIHNAU-JTQLQIEISA-N 1 1 194.278 0.420 10 30 ACEEMO C#CCN(C)C(=O)C[C@H]1CC[N@@H+](C)C1 822369579 583035388 /nfs/dbraw/zinc/03/53/88/583035388.db2.gz CAZZRTZNSIHNAU-SNVBAGLBSA-N 1 1 194.278 0.420 10 30 ACEEMO C=CCONC(=O)C[C@@H]1CC[N@H+](C)C1 823421321 583040097 /nfs/dbraw/zinc/04/00/97/583040097.db2.gz VAHFZFKSHBSOGX-VIFPVBQESA-N 1 1 198.266 0.562 10 30 ACEEMO C=CCONC(=O)C[C@H]1CC[N@H+](C)C1 823421320 583040299 /nfs/dbraw/zinc/04/02/99/583040299.db2.gz VAHFZFKSHBSOGX-SECBINFHSA-N 1 1 198.266 0.562 10 30 ACEEMO C#CCCC[N@H+]1CCN(C(=O)CC)C1 823497649 583041573 /nfs/dbraw/zinc/04/15/73/583041573.db2.gz JDNFLALUOYFJCR-UHFFFAOYSA-N 1 1 194.278 0.912 10 30 ACEEMO C#CCCC[N@@H+]1CCN(C(=O)CC)C1 823497649 583041574 /nfs/dbraw/zinc/04/15/74/583041574.db2.gz JDNFLALUOYFJCR-UHFFFAOYSA-N 1 1 194.278 0.912 10 30 ACEEMO C#CCONC(=O)C[C@H]1CC[N@H+](C)C1 824484098 583045173 /nfs/dbraw/zinc/04/51/73/583045173.db2.gz SLKSDFJKKWCBGH-SECBINFHSA-N 1 1 196.250 0.009 10 30 ACEEMO C#CCONC(=O)C1(C[NH+](C)C)CC1 824483658 583045250 /nfs/dbraw/zinc/04/52/50/583045250.db2.gz HONPHRISQMNHMP-UHFFFAOYSA-N 1 1 196.250 0.009 10 30 ACEEMO C#CCONC(=O)C[C@@H]1CC[N@H+](C)C1 824484099 583045262 /nfs/dbraw/zinc/04/52/62/583045262.db2.gz SLKSDFJKKWCBGH-VIFPVBQESA-N 1 1 196.250 0.009 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cc2n(n1)CCC2 825878234 583049572 /nfs/dbraw/zinc/04/95/72/583049572.db2.gz GEQPUIUADZGMTO-SECBINFHSA-N 1 1 189.262 0.941 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1cc2n(n1)CCC2 825878235 583050123 /nfs/dbraw/zinc/05/01/23/583050123.db2.gz GEQPUIUADZGMTO-VIFPVBQESA-N 1 1 189.262 0.941 10 30 ACEEMO C#CC(=O)N1CC[C@@H]2[C@@H](CC[N@@H+]2C)C1 827347938 583053601 /nfs/dbraw/zinc/05/36/01/583053601.db2.gz YVOTVMKLLKUDBY-VHSXEESVSA-N 1 1 192.262 0.172 10 30 ACEEMO C#CC(=O)N1CC[C@@H]2[C@H](CC[N@@H+]2C)C1 827347925 583053655 /nfs/dbraw/zinc/05/36/55/583053655.db2.gz YVOTVMKLLKUDBY-NXEZZACHSA-N 1 1 192.262 0.172 10 30 ACEEMO C#CC(=O)N1CC[C@H]2[C@@H](CC[N@@H+]2C)C1 827347936 583053666 /nfs/dbraw/zinc/05/36/66/583053666.db2.gz YVOTVMKLLKUDBY-UWVGGRQHSA-N 1 1 192.262 0.172 10 30 ACEEMO C#CC(=O)N1CC[C@H]2[C@H](CC[N@@H+]2C)C1 827347940 583053792 /nfs/dbraw/zinc/05/37/92/583053792.db2.gz YVOTVMKLLKUDBY-ZJUUUORDSA-N 1 1 192.262 0.172 10 30 ACEEMO C#CC(=O)N1CC[N@@H+](C)[C@@H](C(C)C)C1 827500095 583054610 /nfs/dbraw/zinc/05/46/10/583054610.db2.gz YXZSLLZJRPXXBF-SNVBAGLBSA-N 1 1 194.278 0.418 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1CCOC[C@@H](C)C1 828488383 583058941 /nfs/dbraw/zinc/05/89/41/583058941.db2.gz NMIACZKGGCHDGS-WDEREUQCSA-N 1 1 199.294 0.892 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CCOC[C@@H](C)C1 828488381 583059110 /nfs/dbraw/zinc/05/91/10/583059110.db2.gz NMIACZKGGCHDGS-QWRGUYRKSA-N 1 1 199.294 0.892 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1CCOC[C@H](C)C1 828488378 583059262 /nfs/dbraw/zinc/05/92/62/583059262.db2.gz NMIACZKGGCHDGS-GHMZBOCLSA-N 1 1 199.294 0.892 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CCOC[C@H](C)C1 828488379 583059343 /nfs/dbraw/zinc/05/93/43/583059343.db2.gz NMIACZKGGCHDGS-MNOVXSKESA-N 1 1 199.294 0.892 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)C[C@H]1COCCO1 829243430 583061704 /nfs/dbraw/zinc/06/17/04/583061704.db2.gz DKCGUQWRCDFVEX-JTQLQIEISA-N 1 1 197.278 0.745 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@@H]1COCCO1 829282850 583061726 /nfs/dbraw/zinc/06/17/26/583061726.db2.gz CWEPFRBXSPASLG-VHSXEESVSA-N 1 1 183.251 0.355 10 30 ACEEMO C#CC[N@H+](C)C[C@H](O)CCC 829158832 583061754 /nfs/dbraw/zinc/06/17/54/583061754.db2.gz GECGHVPKLRCOBD-SECBINFHSA-N 1 1 155.241 0.712 10 30 ACEEMO C#CC[N@H+](C)CCC[C@@H](C)O 829158545 583061768 /nfs/dbraw/zinc/06/17/68/583061768.db2.gz AFLSVTLXDBHTDT-SECBINFHSA-N 1 1 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583062101 /nfs/dbraw/zinc/06/21/01/583062101.db2.gz CWEPFRBXSPASLG-NXEZZACHSA-N 1 1 183.251 0.355 10 30 ACEEMO C#CC[N@H+](C)CC1(C(=O)OC)CC1 829158913 583062113 /nfs/dbraw/zinc/06/21/13/583062113.db2.gz HRSMEUHTKFONKC-UHFFFAOYSA-N 1 1 181.235 0.505 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CC1(C(=O)OC)CC1 829283694 583062121 /nfs/dbraw/zinc/06/21/21/583062121.db2.gz SUFYOVCWBMSKDV-SECBINFHSA-N 1 1 195.262 0.893 10 30 ACEEMO C#CC[N@@H+]1CCO[C@@]2(CCSC2)C1 829302714 583062867 /nfs/dbraw/zinc/06/28/67/583062867.db2.gz KJDLYHLAVFLOEW-JTQLQIEISA-N 1 1 197.303 0.828 10 30 ACEEMO C#CC[N@H+]1CCO[C@@]2(CCSC2)C1 829302714 583062871 /nfs/dbraw/zinc/06/28/71/583062871.db2.gz KJDLYHLAVFLOEW-JTQLQIEISA-N 1 1 197.303 0.828 10 30 ACEEMO C#CC[N@@H+]1CCO[C@]2(CCSC2)C1 829302715 583063202 /nfs/dbraw/zinc/06/32/02/583063202.db2.gz KJDLYHLAVFLOEW-SNVBAGLBSA-N 1 1 197.303 0.828 10 30 ACEEMO C#CC[N@H+]1CCO[C@]2(CCSC2)C1 829302715 583063205 /nfs/dbraw/zinc/06/32/05/583063205.db2.gz KJDLYHLAVFLOEW-SNVBAGLBSA-N 1 1 197.303 0.828 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CCN2CCO[C@H]1C2 830287361 583066768 /nfs/dbraw/zinc/06/67/68/583066768.db2.gz YUPZRPLUGREOAZ-QWRGUYRKSA-N 1 1 194.278 0.025 10 30 ACEEMO C#CCN(C)C(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C 830235221 583066340 /nfs/dbraw/zinc/06/63/40/583066340.db2.gz DWDIIZOWHUIKBG-NXEZZACHSA-N 1 1 194.278 0.418 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCN2CCO[C@H]1C2 830287360 583066920 /nfs/dbraw/zinc/06/69/20/583066920.db2.gz YUPZRPLUGREOAZ-MNOVXSKESA-N 1 1 194.278 0.025 10 30 ACEEMO C#CC[N@H+]1CC[C@@H](OC(=O)N(C)C)C1 830491128 583067407 /nfs/dbraw/zinc/06/74/07/583067407.db2.gz BCNXHHVNJYQFAE-SECBINFHSA-N 1 1 196.250 0.392 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](OC(=O)N(C)C)C1 830491128 583067409 /nfs/dbraw/zinc/06/74/09/583067409.db2.gz BCNXHHVNJYQFAE-SECBINFHSA-N 1 1 196.250 0.392 10 30 ACEEMO C#CC[N@H+]1CC[C@H](OC(=O)N(C)C)C1 830491129 583067656 /nfs/dbraw/zinc/06/76/56/583067656.db2.gz BCNXHHVNJYQFAE-VIFPVBQESA-N 1 1 196.250 0.392 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](OC(=O)N(C)C)C1 830491129 583067659 /nfs/dbraw/zinc/06/76/59/583067659.db2.gz BCNXHHVNJYQFAE-VIFPVBQESA-N 1 1 196.250 0.392 10 30 ACEEMO C#CCC[N@H+](C)CC(C)(C)CO 830703220 583069475 /nfs/dbraw/zinc/06/94/75/583069475.db2.gz AFYNBEYXYGLTRQ-UHFFFAOYSA-N 1 1 169.268 0.960 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@](O)(C(F)F)C1 831175205 583072204 /nfs/dbraw/zinc/07/22/04/583072204.db2.gz HFAUXVDAWBMLJX-VIFPVBQESA-N 1 1 189.205 0.712 10 30 ACEEMO C#CCC[N@@H+]1CC[C@](O)(C(F)F)C1 831175203 583072325 /nfs/dbraw/zinc/07/23/25/583072325.db2.gz HFAUXVDAWBMLJX-SECBINFHSA-N 1 1 189.205 0.712 10 30 ACEEMO C#CC[N@@H+]1CC[C@@](O)(C(F)F)C1 831169736 583072526 /nfs/dbraw/zinc/07/25/26/583072526.db2.gz HHABDQWLGDGTTO-QMMMGPOBSA-N 1 1 175.178 0.322 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](OC)[C@H](C)C1 831527153 583074300 /nfs/dbraw/zinc/07/43/00/583074300.db2.gz CJOMNNAHXJXGCN-NXEZZACHSA-N 1 1 167.252 0.976 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](OC)[C@@H](C)C1 831527154 583074423 /nfs/dbraw/zinc/07/44/23/583074423.db2.gz CJOMNNAHXJXGCN-UWVGGRQHSA-N 1 1 167.252 0.976 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](OC)[C@@H](C)C1 831527156 583074567 /nfs/dbraw/zinc/07/45/67/583074567.db2.gz CJOMNNAHXJXGCN-VHSXEESVSA-N 1 1 167.252 0.976 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](OC)[C@H](C)C1 831527157 583074842 /nfs/dbraw/zinc/07/48/42/583074842.db2.gz CJOMNNAHXJXGCN-ZJUUUORDSA-N 1 1 167.252 0.976 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@@H](O)[C@H]1C 832219311 583077290 /nfs/dbraw/zinc/07/72/90/583077290.db2.gz CTMZKKBHRPXMJG-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](CCCO)C1 832781277 583080317 /nfs/dbraw/zinc/08/03/17/583080317.db2.gz AMHYGGVZAHTHTI-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](CCCO)C1 832781274 583080993 /nfs/dbraw/zinc/08/09/93/583080993.db2.gz AMHYGGVZAHTHTI-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C#CC(=O)NCC[N@@H+]1CCCC1(C)C 837176149 583107138 /nfs/dbraw/zinc/10/71/38/583107138.db2.gz BZGIEASVEGQFTA-UHFFFAOYSA-N 1 1 194.278 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/nfs/dbraw/zinc/22/24/11/583222411.db2.gz WFBIVRXLQHVYEI-MRVPVSSYSA-N 1 1 196.254 0.090 10 30 ACEEMO C#CCOCCO[NH+]=C(N)[C@H]1C[C@@H]1C 853731259 583230358 /nfs/dbraw/zinc/23/03/58/583230358.db2.gz METQLJCCECXOND-IUCAKERBSA-N 1 1 196.250 0.791 10 30 ACEEMO C#CCOCCO[NH+]=C(N)[C@@H]1C[C@H]1C 853731260 583230404 /nfs/dbraw/zinc/23/04/04/583230404.db2.gz METQLJCCECXOND-RKDXNWHRSA-N 1 1 196.250 0.791 10 30 ACEEMO C#CCOCCO[NH+]=C(N)[C@H]1C[C@H]1C 853731257 583230676 /nfs/dbraw/zinc/23/06/76/583230676.db2.gz METQLJCCECXOND-BDAKNGLRSA-N 1 1 196.250 0.791 10 30 ACEEMO C#CCOCCO[NH+]=C(N)[C@@H]1C[C@@H]1C 853731258 583230882 /nfs/dbraw/zinc/23/08/82/583230882.db2.gz METQLJCCECXOND-DTWKUNHWSA-N 1 1 196.250 0.791 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CCCC1(C)C 112633278 583241050 /nfs/dbraw/zinc/24/10/50/583241050.db2.gz QZTGMJTVJDJEAR-UHFFFAOYSA-N 1 1 194.278 0.610 10 30 ACEEMO CC#CC(=O)N(CC)[C@@H]1CC[N@@H+](C)C1 855360451 583246923 /nfs/dbraw/zinc/24/69/23/583246923.db2.gz LVNTVGMGXVSRSW-SNVBAGLBSA-N 1 1 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/nfs/dbraw/zinc/26/36/56/583263656.db2.gz MJOCZIHUOZTUJS-JTQLQIEISA-N 1 1 192.262 0.521 10 30 ACEEMO C#C[C@H]1CCC[N@H+](CN2CCC2=O)C1 857236957 583263658 /nfs/dbraw/zinc/26/36/58/583263658.db2.gz MJOCZIHUOZTUJS-JTQLQIEISA-N 1 1 192.262 0.521 10 30 ACEEMO C#CCNC(=O)NC[C@@H]1CCC[N@@H+]1C 858089803 583267522 /nfs/dbraw/zinc/26/75/22/583267522.db2.gz AVAKZNCYVZEDCD-VIFPVBQESA-N 1 1 195.266 0.013 10 30 ACEEMO C[C@@H](S)[C@@H]1CN(C)CC[N@H+]1C 200023112 583268678 /nfs/dbraw/zinc/26/86/78/583268678.db2.gz PTJSBWHAHVVESA-SFYZADRCSA-N 1 1 174.313 0.551 10 30 ACEEMO C[C@@H](S)[C@@H]1C[N@H+](C)CCN1C 200023112 583268680 /nfs/dbraw/zinc/26/86/80/583268680.db2.gz PTJSBWHAHVVESA-SFYZADRCSA-N 1 1 174.313 0.551 10 30 ACEEMO C[C@@H](S)[C@@H]1C[N@@H+](C)CCN1C 200023112 583268684 /nfs/dbraw/zinc/26/86/84/583268684.db2.gz PTJSBWHAHVVESA-SFYZADRCSA-N 1 1 174.313 0.551 10 30 ACEEMO C#CCCOC(=O)N1CC[NH+](C)CC1 858871561 583273091 /nfs/dbraw/zinc/27/30/91/583273091.db2.gz HZPIUMIMKVHNKB-UHFFFAOYSA-N 1 1 196.250 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/nfs/dbraw/zinc/27/86/53/583278653.db2.gz POXATMISSJWIJA-SECBINFHSA-N 1 1 192.266 0.311 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCc1cn(C)nn1 859281315 583278690 /nfs/dbraw/zinc/27/86/90/583278690.db2.gz POXATMISSJWIJA-VIFPVBQESA-N 1 1 192.266 0.311 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](O)CC1(O)CCC1 859275373 583278753 /nfs/dbraw/zinc/27/87/53/583278753.db2.gz IRLGKGJLPKMSLO-JTQLQIEISA-N 1 1 197.278 0.217 10 30 ACEEMO C#CC[N@@H+]1C[C@@H]2CCC[C@]2(CO)C1 859920551 583281292 /nfs/dbraw/zinc/28/12/92/583281292.db2.gz JEGHCVZLBBZWMC-WDEREUQCSA-N 1 1 179.263 0.714 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2CC[C@@H](C1)[S@@]2=O 859884232 583281389 /nfs/dbraw/zinc/28/13/89/583281389.db2.gz UQQHOIYAGWYYDX-GBIKHYSHSA-N 1 1 197.303 0.605 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2CC[C@@H](C1)[S@]2=O 859884231 583281761 /nfs/dbraw/zinc/28/17/61/583281761.db2.gz UQQHOIYAGWYYDX-NRUUGDAUSA-N 1 1 197.303 0.605 10 30 ACEEMO Cc1c[nH+]cn1CC(=O)O[C@@H](C)C#N 859947399 583281930 /nfs/dbraw/zinc/28/19/30/583281930.db2.gz 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LVPOJDKCCIYRCU-DTWKUNHWSA-N 1 1 199.250 0.171 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CCNC(=O)CC1 878050460 583403782 /nfs/dbraw/zinc/40/37/82/583403782.db2.gz WXSAVMJBEHQWRY-SECBINFHSA-N 1 1 182.267 0.773 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CCCNC(=O)C1 878038880 583403906 /nfs/dbraw/zinc/40/39/06/583403906.db2.gz IDBQLDMPBFQAEV-VIFPVBQESA-N 1 1 182.267 0.773 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CCNC(=O)CC1 878050461 583404052 /nfs/dbraw/zinc/40/40/52/583404052.db2.gz WXSAVMJBEHQWRY-VIFPVBQESA-N 1 1 182.267 0.773 10 30 ACEEMO C=CC[C@@H](C(=O)OC)[N@H+]1CC[C@H](O)C1 878053704 583404325 /nfs/dbraw/zinc/40/43/25/583404325.db2.gz LVPOJDKCCIYRCU-IUCAKERBSA-N 1 1 199.250 0.171 10 30 ACEEMO C=CC[C@@H](C(=O)OC)[N@@H+]1CC[C@H](O)C1 878053704 583404324 /nfs/dbraw/zinc/40/43/24/583404324.db2.gz LVPOJDKCCIYRCU-IUCAKERBSA-N 1 1 199.250 0.171 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CCCNC(=O)C1 878038879 583404443 /nfs/dbraw/zinc/40/44/43/583404443.db2.gz IDBQLDMPBFQAEV-SECBINFHSA-N 1 1 182.267 0.773 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CCN(C)C(=O)C1 878124744 583405208 /nfs/dbraw/zinc/40/52/08/583405208.db2.gz IVKPQCRVUYFCSX-SECBINFHSA-N 1 1 182.267 0.725 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CCN(C)C(=O)C1 878124745 583405654 /nfs/dbraw/zinc/40/56/54/583405654.db2.gz IVKPQCRVUYFCSX-VIFPVBQESA-N 1 1 182.267 0.725 10 30 ACEEMO C#CC[NH+](CC#C)CCc1cnccn1 878151880 583406293 /nfs/dbraw/zinc/40/62/93/583406293.db2.gz DXOGUTRJAVYRKU-UHFFFAOYSA-N 1 1 199.257 0.588 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1C[C@@H](O)C[C@@H](O)C1 878156624 583406501 /nfs/dbraw/zinc/40/65/01/583406501.db2.gz VNEAUNDCUOLVLD-BBBLOLIVSA-N 1 1 185.267 0.379 10 30 ACEEMO C=CC[C@H](C)[N@H+]1C[C@@H](O)C[C@@H](O)C1 878156625 583406533 /nfs/dbraw/zinc/40/65/33/583406533.db2.gz VNEAUNDCUOLVLD-LPEHRKFASA-N 1 1 185.267 0.379 10 30 ACEEMO C#CC[N@@H+](CC)CCN(C#N)CC 878166705 583406615 /nfs/dbraw/zinc/40/66/15/583406615.db2.gz CNEBTDJOPOGYLI-UHFFFAOYSA-N 1 1 179.267 0.744 10 30 ACEEMO C#CC[N@H+](CC)CCN(C#N)CC 878166705 583406617 /nfs/dbraw/zinc/40/66/17/583406617.db2.gz CNEBTDJOPOGYLI-UHFFFAOYSA-N 1 1 179.267 0.744 10 30 ACEEMO C#CC[N@@H+](CC)CCc1cnccn1 878166842 583406924 /nfs/dbraw/zinc/40/69/24/583406924.db2.gz HIOQWHJBMTTXCR-UHFFFAOYSA-N 1 1 189.262 0.974 10 30 ACEEMO C=C(C)C[N@@H+](C)CCn1cnnn1 878382397 583409307 /nfs/dbraw/zinc/40/93/07/583409307.db2.gz AVSSLJXJLDUJPT-UHFFFAOYSA-N 1 1 181.243 0.181 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CC[C@@H](NC(N)=O)C1 878323605 583409351 /nfs/dbraw/zinc/40/93/51/583409351.db2.gz AITSVOZMDUVZPX-RKDXNWHRSA-N 1 1 197.282 0.694 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@@H](NC(N)=O)C1 878323602 583409400 /nfs/dbraw/zinc/40/94/00/583409400.db2.gz AITSVOZMDUVZPX-DTWKUNHWSA-N 1 1 197.282 0.694 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@H](NC(N)=O)C1 878323603 583409677 /nfs/dbraw/zinc/40/96/77/583409677.db2.gz AITSVOZMDUVZPX-IUCAKERBSA-N 1 1 197.282 0.694 10 30 ACEEMO C=CC[N@@H+](CCn1cnnn1)C1CC1 878341554 583409915 /nfs/dbraw/zinc/40/99/15/583409915.db2.gz BNWPTMKCGNHHCQ-UHFFFAOYSA-N 1 1 193.254 0.324 10 30 ACEEMO C=C(C)C[N@H+](C)CCc1nnnn1C 878383837 583409954 /nfs/dbraw/zinc/40/99/54/583409954.db2.gz WOHAGLPLLGWXAE-UHFFFAOYSA-N 1 1 195.270 0.261 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1CC[C@H](NC(N)=O)C1 878323601 583410154 /nfs/dbraw/zinc/41/01/54/583410154.db2.gz AITSVOZMDUVZPX-BDAKNGLRSA-N 1 1 197.282 0.694 10 30 ACEEMO C=CCC[N@H+](C)CCc1nnnn1C 878490232 583410385 /nfs/dbraw/zinc/41/03/85/583410385.db2.gz FMAKFLHOYXETIN-UHFFFAOYSA-N 1 1 195.270 0.261 10 30 ACEEMO C#CC[N@@H+](CCN(C#N)CC)C1CC1 878434703 583410612 /nfs/dbraw/zinc/41/06/12/583410612.db2.gz QBCDTRJUSGMPCW-UHFFFAOYSA-N 1 1 191.278 0.887 10 30 ACEEMO C#CC[N@H+](CCN(C#N)CC)C1CC1 878434703 583410613 /nfs/dbraw/zinc/41/06/13/583410613.db2.gz QBCDTRJUSGMPCW-UHFFFAOYSA-N 1 1 191.278 0.887 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](O)CC(C)(C)O 878462169 583410749 /nfs/dbraw/zinc/41/07/49/583410749.db2.gz QZZGRDXGGHNOAY-VIFPVBQESA-N 1 1 187.283 0.626 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1C[C@H](O)C[C@H]1CO 878443235 583411021 /nfs/dbraw/zinc/41/10/21/583411021.db2.gz XCPIMHFTPVZTEE-KXUCPTDWSA-N 1 1 185.267 0.379 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)CC(C)(C)O 878462168 583411138 /nfs/dbraw/zinc/41/11/38/583411138.db2.gz QZZGRDXGGHNOAY-SECBINFHSA-N 1 1 187.283 0.626 10 30 ACEEMO C=CC[C@@H](C)[N@H+]1C[C@@H](O)C[C@H]1CO 878443236 583411219 /nfs/dbraw/zinc/41/12/19/583411219.db2.gz XCPIMHFTPVZTEE-UTLUCORTSA-N 1 1 185.267 0.379 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@H](CO)[C@@H](O)C1 878500227 583411481 /nfs/dbraw/zinc/41/14/81/583411481.db2.gz CWUVXNGVOIDOHZ-AXFHLTTASA-N 1 1 199.294 0.626 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1C[C@@H](OC)C1 878500755 583411549 /nfs/dbraw/zinc/41/15/49/583411549.db2.gz JCIMTUHPQBAZNA-AOOOYVTPSA-N 1 1 167.252 0.976 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@H](CO)[C@H](O)C1 878500232 583411620 /nfs/dbraw/zinc/41/16/20/583411620.db2.gz CWUVXNGVOIDOHZ-HBNTYKKESA-N 1 1 199.294 0.626 10 30 ACEEMO C#CC[N@H+](C)CC[C@@H](O)C(C)C 878501845 583411628 /nfs/dbraw/zinc/41/16/28/583411628.db2.gz TVEYMUCSVXLGFE-SNVBAGLBSA-N 1 1 169.268 0.958 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CCN(C#N)CC 878517725 583411652 /nfs/dbraw/zinc/41/16/52/583411652.db2.gz VWFDDKRGFOHRGP-SNVBAGLBSA-N 1 1 179.267 0.743 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)CCN(C#N)CC 878517725 583411653 /nfs/dbraw/zinc/41/16/53/583411653.db2.gz VWFDDKRGFOHRGP-SNVBAGLBSA-N 1 1 179.267 0.743 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](O)CC(C)(C)O 878502185 583411721 /nfs/dbraw/zinc/41/17/21/583411721.db2.gz XXFHLHZQJOULEZ-VIFPVBQESA-N 1 1 185.267 0.073 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1CCc2ncnn21 878500970 583411733 /nfs/dbraw/zinc/41/17/33/583411733.db2.gz KGUVKAWPRQNMOP-VIFPVBQESA-N 1 1 190.250 0.330 10 30 ACEEMO C#CC[N@H+](C)C[C@H](O)CC(C)(C)O 878502184 583411738 /nfs/dbraw/zinc/41/17/38/583411738.db2.gz XXFHLHZQJOULEZ-SECBINFHSA-N 1 1 185.267 0.073 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@@H](CO)[C@H](O)C1 878500230 583411767 /nfs/dbraw/zinc/41/17/67/583411767.db2.gz CWUVXNGVOIDOHZ-GARJFASQSA-N 1 1 199.294 0.626 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CC[C@@H](CO)[C@@H](O)C1 878500228 583411787 /nfs/dbraw/zinc/41/17/87/583411787.db2.gz CWUVXNGVOIDOHZ-DCAQKATOSA-N 1 1 199.294 0.626 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)CCN(C#N)CC 878517724 583411821 /nfs/dbraw/zinc/41/18/21/583411821.db2.gz VWFDDKRGFOHRGP-JTQLQIEISA-N 1 1 179.267 0.743 10 30 ACEEMO C#C[C@H](C)[N@H+](C)CCN(C#N)CC 878517724 583411822 /nfs/dbraw/zinc/41/18/22/583411822.db2.gz VWFDDKRGFOHRGP-JTQLQIEISA-N 1 1 179.267 0.743 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)CCn1cnnn1 878513428 583411943 /nfs/dbraw/zinc/41/19/43/583411943.db2.gz BBMQAHKCNSFUIL-UHFFFAOYSA-N 1 1 193.254 0.017 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)CC(C)(C)O 878516363 583411963 /nfs/dbraw/zinc/41/19/63/583411963.db2.gz DHDAWRXOFCJIAV-ZJUUUORDSA-N 1 1 199.294 0.462 10 30 ACEEMO C#CC[N@H+](C)CCc1cncn1C 878501895 583412099 /nfs/dbraw/zinc/41/20/99/583412099.db2.gz UXVRELFSGTZTGQ-UHFFFAOYSA-N 1 1 177.251 0.528 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@H](O)CC(C)(C)O 878516361 583412132 /nfs/dbraw/zinc/41/21/32/583412132.db2.gz DHDAWRXOFCJIAV-VHSXEESVSA-N 1 1 199.294 0.462 10 30 ACEEMO C#CC[N@H+](C)CC[C@H](O)C(C)C 878501844 583412141 /nfs/dbraw/zinc/41/21/41/583412141.db2.gz TVEYMUCSVXLGFE-JTQLQIEISA-N 1 1 169.268 0.958 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1CCc2ncnn21 878500969 583412208 /nfs/dbraw/zinc/41/22/08/583412208.db2.gz KGUVKAWPRQNMOP-SECBINFHSA-N 1 1 190.250 0.330 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)C[C@H](O)CC(C)(C)O 878516359 583412259 /nfs/dbraw/zinc/41/22/59/583412259.db2.gz DHDAWRXOFCJIAV-NXEZZACHSA-N 1 1 199.294 0.462 10 30 ACEEMO C#C[C@H](C)[N@@H+](C)C[C@@H](O)CC(C)(C)O 878516360 583412263 /nfs/dbraw/zinc/41/22/63/583412263.db2.gz DHDAWRXOFCJIAV-UWVGGRQHSA-N 1 1 199.294 0.462 10 30 ACEEMO C#CC[N@H+](C)Cc1cc[nH]c(=O)c1 878500701 583412271 /nfs/dbraw/zinc/41/22/71/583412271.db2.gz ILHFFYKVIVSHTC-UHFFFAOYSA-N 1 1 176.219 0.852 10 30 ACEEMO C=CCC[N@H+](C)CCn1cnnn1 878491317 583412293 /nfs/dbraw/zinc/41/22/93/583412293.db2.gz YNXOVPOMDMZOQS-UHFFFAOYSA-N 1 1 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/nfs/dbraw/zinc/41/54/33/583415433.db2.gz IIHCDIRFOLMOGN-UHFFFAOYSA-N 1 1 165.261 0.670 10 30 ACEEMO C#CC[N@H+](C[C@H](C)O)C1CSC1 878909807 583415497 /nfs/dbraw/zinc/41/54/97/583415497.db2.gz CEDVIPQDDGQMIP-QMMMGPOBSA-N 1 1 185.292 0.418 10 30 ACEEMO C#CC[N@H+](CCCO)C1CSC1 878913664 583415552 /nfs/dbraw/zinc/41/55/52/583415552.db2.gz CQTQHZSKPXMVGZ-UHFFFAOYSA-N 1 1 185.292 0.419 10 30 ACEEMO C#CC[N@H+](C[C@@H](C)CO)C1CSC1 878911287 583415637 /nfs/dbraw/zinc/41/56/37/583415637.db2.gz ITMLSMABJBFYOG-SECBINFHSA-N 1 1 199.319 0.665 10 30 ACEEMO C#C[C@H]1CCC[N@H+](CC(C)=O)C1 878843935 583415651 /nfs/dbraw/zinc/41/56/51/583415651.db2.gz MXIZVXLGSAWDIZ-JTQLQIEISA-N 1 1 165.236 0.921 10 30 ACEEMO C#CC[N@H+](CCO)C1CSC1 878914031 583415667 /nfs/dbraw/zinc/41/56/67/583415667.db2.gz KGUQURIDABYGOW-UHFFFAOYSA-N 1 1 171.265 0.029 10 30 ACEEMO C#CC[N@H+](C[C@@H](C)O)C1CSC1 878909802 583415730 /nfs/dbraw/zinc/41/57/30/583415730.db2.gz CEDVIPQDDGQMIP-MRVPVSSYSA-N 1 1 185.292 0.418 10 30 ACEEMO 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/nfs/dbraw/zinc/48/42/00/583484200.db2.gz BDUKRQOOQNJYLB-TXEJJXNPSA-N 1 1 190.290 0.647 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1C[C@]12CCOC2 886166446 583492324 /nfs/dbraw/zinc/49/23/24/583492324.db2.gz ILTZIGIMDDKILD-MNOVXSKESA-N 1 1 179.263 0.978 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1C[C@@]12CCOC2 886166445 583492428 /nfs/dbraw/zinc/49/24/28/583492428.db2.gz ILTZIGIMDDKILD-GHMZBOCLSA-N 1 1 179.263 0.978 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@@]12CCOC2 886166448 583493279 /nfs/dbraw/zinc/49/32/79/583493279.db2.gz ILTZIGIMDDKILD-WDEREUQCSA-N 1 1 179.263 0.978 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1C[C@]12CCOC2 886166447 583493302 /nfs/dbraw/zinc/49/33/02/583493302.db2.gz ILTZIGIMDDKILD-QWRGUYRKSA-N 1 1 179.263 0.978 10 30 ACEEMO C#CC[C@@H]1CC[N@H+](CCOC)C1 886353945 583498353 /nfs/dbraw/zinc/49/83/53/583498353.db2.gz SWFSMFRBEPOJME-SNVBAGLBSA-N 1 1 167.252 0.978 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+]1C[C@H]2C[C@H]2C1 886344521 583496224 /nfs/dbraw/zinc/49/62/24/583496224.db2.gz GORDTEUMQNBASZ-KXUCPTDWSA-N 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/nfs/dbraw/zinc/49/79/82/583497982.db2.gz BMDMACFPSMFTIV-SNVBAGLBSA-N 1 1 194.278 0.468 10 30 ACEEMO C#CC[C@@H]1CC[N@@H+](CC#C)C1 886354148 583498008 /nfs/dbraw/zinc/49/80/08/583498008.db2.gz XEDPWMXGZNZVAC-SNVBAGLBSA-N 1 1 147.221 0.965 10 30 ACEEMO C#CC[C@H]1CC[N@H+]([C@H](C)C(N)=O)C1 886354243 583498053 /nfs/dbraw/zinc/49/80/53/583498053.db2.gz YLYSRVYLEFNTKN-BDAKNGLRSA-N 1 1 180.251 0.205 10 30 ACEEMO C#CC[C@@H]1CC[N@H+]([C@H](CC)C(N)=O)C1 886355400 583498104 /nfs/dbraw/zinc/49/81/04/583498104.db2.gz HZLDOSSATFRUDR-NXEZZACHSA-N 1 1 194.278 0.596 10 30 ACEEMO C#CC[C@H]1CC[N@H+](CCC(=O)NC)C1 886355061 583498110 /nfs/dbraw/zinc/49/81/10/583498110.db2.gz BMDMACFPSMFTIV-JTQLQIEISA-N 1 1 194.278 0.468 10 30 ACEEMO C#CC[C@H]1CC[N@@H+](CC#C)C1 886354147 583498123 /nfs/dbraw/zinc/49/81/23/583498123.db2.gz XEDPWMXGZNZVAC-JTQLQIEISA-N 1 1 147.221 0.965 10 30 ACEEMO C#CC[C@H]1CC[N@H+](CCOC)C1 886353944 583498144 /nfs/dbraw/zinc/49/81/44/583498144.db2.gz SWFSMFRBEPOJME-JTQLQIEISA-N 1 1 167.252 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/nfs/dbraw/zinc/74/91/10/1188749110.db2.gz UHRLURHFPLHBLA-QMMMGPOBSA-N 1 1 139.198 0.076 10 30 ACEEMO C#CC[N@@H+](CC)CC(C)=O 1657483080 1188749529 /nfs/dbraw/zinc/74/95/29/1188749529.db2.gz BHOCIIQSNZHFCC-UHFFFAOYSA-N 1 1 139.198 0.531 10 30 ACEEMO C#CC[N@H+](CC)CC(C)=O 1657483080 1188749532 /nfs/dbraw/zinc/74/95/32/1188749532.db2.gz BHOCIIQSNZHFCC-UHFFFAOYSA-N 1 1 139.198 0.531 10 30 ACEEMO CC#CCC[N@@H+](C)CCO 157761970 1188779689 /nfs/dbraw/zinc/77/96/89/1188779689.db2.gz AEYSIKRSAQJONF-UHFFFAOYSA-N 1 1 141.214 0.324 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@@H]1CNC(=O)C1 229149351 1188790806 /nfs/dbraw/zinc/79/08/06/1188790806.db2.gz VABJYLOYFORJGB-SFYZADRCSA-N 1 1 181.239 0.157 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@H]1CNC(=O)C1 229149367 1188790856 /nfs/dbraw/zinc/79/08/56/1188790856.db2.gz VABJYLOYFORJGB-HTQZYQBOSA-N 1 1 181.239 0.157 10 30 ACEEMO CC[C@@H](CC#N)[NH2+][C@@H]1CNC(=O)C1 229149342 1188790930 /nfs/dbraw/zinc/79/09/30/1188790930.db2.gz VABJYLOYFORJGB-YUMQZZPRSA-N 1 1 181.239 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/nfs/dbraw/zinc/81/16/65/1188811665.db2.gz NFGPJJKEEJRWDO-VIFPVBQESA-N 1 1 185.267 0.380 10 30 ACEEMO C=CCC[C@@H](O)C[NH+]1CC(C)(O)C1 308334695 1188811675 /nfs/dbraw/zinc/81/16/75/1188811675.db2.gz NFGPJJKEEJRWDO-SECBINFHSA-N 1 1 185.267 0.380 10 30 ACEEMO C=CCO[C@H]1CC[N@H+](CCCO)C1 308406332 1188812191 /nfs/dbraw/zinc/81/21/91/1188812191.db2.gz MEXXAZKLYKUBSU-JTQLQIEISA-N 1 1 185.267 0.646 10 30 ACEEMO CC#CC[N@@H+](C)CCN(C)C(C)=O 379394529 1188818087 /nfs/dbraw/zinc/81/80/87/1188818087.db2.gz XQGDKIUGGNSFCY-UHFFFAOYSA-N 1 1 182.267 0.420 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CCCOC1 393649975 1188821549 /nfs/dbraw/zinc/82/15/49/1188821549.db2.gz AZIRHYSQEWWTRH-VIFPVBQESA-N 1 1 153.225 0.730 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCCOC1 393649974 1188822118 /nfs/dbraw/zinc/82/21/18/1188822118.db2.gz AZIRHYSQEWWTRH-SECBINFHSA-N 1 1 153.225 0.730 10 30 ACEEMO C#CCNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@H]1C 815163534 1188826407 /nfs/dbraw/zinc/82/64/07/1188826407.db2.gz PHPFINRUZISFPD-GUBZILKMSA-N 1 1 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C#CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)[C@@H]1C 815163536 1188826656 /nfs/dbraw/zinc/82/66/56/1188826656.db2.gz PHPFINRUZISFPD-UTLUCORTSA-N 1 1 194.278 0.465 10 30 ACEEMO C#CCNC(=O)CC[N@@H+]1C[C@@H](C)[C@H]1C 815164385 1188826666 /nfs/dbraw/zinc/82/66/66/1188826666.db2.gz WWKQAXNWIRYFHX-NXEZZACHSA-N 1 1 194.278 0.466 10 30 ACEEMO C[C@@H]1C[N@H+](CC(=O)NCCC#N)[C@@H]1C 815163234 1188826704 /nfs/dbraw/zinc/82/67/04/1188826704.db2.gz MMFHUCKFTQLMJV-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@@H]1C[N@@H+](CC(=O)NCCC#N)[C@@H]1C 815163234 1188826709 /nfs/dbraw/zinc/82/67/09/1188826709.db2.gz MMFHUCKFTQLMJV-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H]1[C@H](C)C[N@@H+]1CC(=O)NCCC#N 815163219 1188826757 /nfs/dbraw/zinc/82/67/57/1188826757.db2.gz MMFHUCKFTQLMJV-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H]1[C@H](C)C[N@H+]1CC(=O)NCCC#N 815163219 1188826763 /nfs/dbraw/zinc/82/67/63/1188826763.db2.gz MMFHUCKFTQLMJV-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H]1C[N@H+](CC(=O)NCCC#N)[C@H]1C 815163230 1188826782 /nfs/dbraw/zinc/82/67/82/1188826782.db2.gz MMFHUCKFTQLMJV-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H]1C[N@@H+](CC(=O)NCCC#N)[C@H]1C 815163230 1188826787 /nfs/dbraw/zinc/82/67/87/1188826787.db2.gz MMFHUCKFTQLMJV-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C=CC[N@H+](C)C[C@@H]1CN(CC)C(=O)O1 846860280 1188827291 /nfs/dbraw/zinc/82/72/91/1188827291.db2.gz CCNCPBRYTFEXKE-SECBINFHSA-N 1 1 198.266 0.945 10 30 ACEEMO COCCC(COC)=[NH+]n1cnnc1 1343614356 1188840203 /nfs/dbraw/zinc/84/02/03/1188840203.db2.gz GPRFOTRIIKLRDH-UHFFFAOYSA-N 1 1 198.226 0.165 10 30 ACEEMO CCC#C[C@H](C)[N@H+](CC)CC(=O)NC 1459353995 1188842778 /nfs/dbraw/zinc/84/27/78/1188842778.db2.gz SZIZFOMVPKFJKF-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CCC#C[C@H](C)[N@@H+](CC)CC(=O)NC 1459353995 1188842782 /nfs/dbraw/zinc/84/27/82/1188842782.db2.gz SZIZFOMVPKFJKF-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO CCC#C[C@@H](C)[N@H+]1C[C@@H](O)C[C@@H](O)C1 1459635597 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HEQSERYNDLHZBJ-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C#CC[NH2+]CCN1CC[C@@H](C)C1 53389688 166023073 /nfs/dbraw/zinc/02/30/73/166023073.db2.gz HEQSERYNDLHZBJ-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C#CCNC1C[C@@H]2CC[C@H](C1)[N@H+]2C 20523780 166023139 /nfs/dbraw/zinc/02/31/39/166023139.db2.gz UWSHLOYWNGFVMF-FGWVZKOKSA-N 1 1 178.279 0.834 10 30 ACEEMO C#CCNCC[NH+]1CCC(C)CC1 53343342 166023197 /nfs/dbraw/zinc/02/31/97/166023197.db2.gz ABHCPRHIUYEKQR-UHFFFAOYSA-N 1 1 180.295 0.941 10 30 ACEEMO C#CCNC[C@@H]1CCC[N@H+]1CC 49801739 166023408 /nfs/dbraw/zinc/02/34/08/166023408.db2.gz CVVBMPXRJQWVMJ-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@@H]1CCC[N@@H+]1CC 49801739 166023409 /nfs/dbraw/zinc/02/34/09/166023409.db2.gz CVVBMPXRJQWVMJ-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@H]1CCC[N@H+](C)C1 50522269 166023434 /nfs/dbraw/zinc/02/34/34/166023434.db2.gz LXGAXNFMCOVTBV-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C#CC[NH2+][C@@H](C)CC#N 37871061 166023587 /nfs/dbraw/zinc/02/35/87/166023587.db2.gz YIOSIWZUUIZZEQ-ZETCQYMHSA-N 1 1 122.171 0.511 10 30 ACEEMO C#CC[NH2+]C[C@H](C)C#N 36667901 166023740 /nfs/dbraw/zinc/02/37/40/166023740.db2.gz KALLXPUDBDTDRF-SSDOTTSWSA-N 1 1 122.171 0.369 10 30 ACEEMO C#CC[NH2+][C@@H](C)CN(CC)CC 50522384 166023757 /nfs/dbraw/zinc/02/37/57/166023757.db2.gz DAZJDNMIESNUKQ-JTQLQIEISA-N 1 1 168.284 0.940 10 30 ACEEMO C#CC[NH2+][C@@H](CC)CC#N 36678204 166023881 /nfs/dbraw/zinc/02/38/81/166023881.db2.gz FTCOWVWSUTVDKH-QMMMGPOBSA-N 1 1 136.198 0.901 10 30 ACEEMO C#CC[NH2+][C@@H](C)c1cc[nH]n1 37906299 166023907 /nfs/dbraw/zinc/02/39/07/166023907.db2.gz PUFGZEFAVKGQQP-ZETCQYMHSA-N 1 1 149.197 0.694 10 30 ACEEMO C#CC[NH2+][C@@H](CN)C(C)(C)C 23161890 166023947 /nfs/dbraw/zinc/02/39/47/166023947.db2.gz AQHPQRAIVSLLGD-QMMMGPOBSA-N 1 1 154.257 0.583 10 30 ACEEMO C#CC[NH2+]Cc1cc(C)no1 39112817 166023967 /nfs/dbraw/zinc/02/39/67/166023967.db2.gz FNUWUHCKDQEZRY-UHFFFAOYSA-N 1 1 150.181 0.706 10 30 ACEEMO C#CCN[C@@H](C)[C@H]1CCC[N@H+](C)C1 37208516 166024078 /nfs/dbraw/zinc/02/40/78/166024078.db2.gz MAYLIVFOHMSNIE-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCN[C@@H](C)[C@H]1CCC[N@@H+](C)C1 37208516 166024080 /nfs/dbraw/zinc/02/40/80/166024080.db2.gz MAYLIVFOHMSNIE-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCNC[C@H](C)[NH+](C)C 50522339 166024121 /nfs/dbraw/zinc/02/41/21/166024121.db2.gz NOIJZDBTXPBQIL-QMMMGPOBSA-N 1 1 140.230 0.159 10 30 ACEEMO C#CC[NH2+]Cc1ccc(C(=O)OC)o1 34994130 166024126 /nfs/dbraw/zinc/02/41/26/166024126.db2.gz BMDMCHMVCCSKCJ-UHFFFAOYSA-N 1 1 193.202 0.789 10 30 ACEEMO C#CCNC[C@H](C)[NH+]1CCCC1 53485829 166024131 /nfs/dbraw/zinc/02/41/31/166024131.db2.gz LKEMRRDLNUMKJK-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@@H]1CCC[N@H+](C)C1 50522271 166024136 /nfs/dbraw/zinc/02/41/36/166024136.db2.gz LXGAXNFMCOVTBV-JTQLQIEISA-N 1 1 166.268 0.551 10 30 ACEEMO C#CCN[C@@H](C)[C@@H]1CCC[N@H+](C)C1 37208514 166024285 /nfs/dbraw/zinc/02/42/85/166024285.db2.gz MAYLIVFOHMSNIE-WDEREUQCSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCN[C@@H](C)[C@@H]1CCC[N@@H+](C)C1 37208514 166024287 /nfs/dbraw/zinc/02/42/87/166024287.db2.gz MAYLIVFOHMSNIE-WDEREUQCSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+]Cc1cc[nH]n1 36899938 166024310 /nfs/dbraw/zinc/02/43/10/166024310.db2.gz VURXIGKTQUYLPG-UHFFFAOYSA-N 1 1 135.170 0.133 10 30 ACEEMO C#CC[NH2+]Cc1ccncn1 54788518 166024335 /nfs/dbraw/zinc/02/43/35/166024335.db2.gz KRJQGCAKWHHCKK-UHFFFAOYSA-N 1 1 147.181 0.199 10 30 ACEEMO C#CCNC[C@H]1CCCC[N@H+]1C 50522277 166024703 /nfs/dbraw/zinc/02/47/03/166024703.db2.gz RTSLEPKAFWSOHM-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@H]1CCCC[N@@H+]1C 50522277 166024707 /nfs/dbraw/zinc/02/47/07/166024707.db2.gz RTSLEPKAFWSOHM-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@H](C)[N@H+]1CC[C@@H](C)C1 53494298 166024754 /nfs/dbraw/zinc/02/47/54/166024754.db2.gz PCJBTFVFZTXMOR-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+]C[C@H](C)N1CC[C@@H](C)C1 53494298 166024756 /nfs/dbraw/zinc/02/47/56/166024756.db2.gz PCJBTFVFZTXMOR-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCNC[C@@H]1CCCC[N@H+]1C 50522279 166024887 /nfs/dbraw/zinc/02/48/87/166024887.db2.gz RTSLEPKAFWSOHM-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@@H]1CCCC[N@@H+]1C 50522279 166024890 /nfs/dbraw/zinc/02/48/90/166024890.db2.gz RTSLEPKAFWSOHM-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@@H]1CC[N@H+](C(C)C)C1 50522359 166024961 /nfs/dbraw/zinc/02/49/61/166024961.db2.gz JOJCWLRNLQDWLD-NSHDSACASA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+]Cc1nccn1C 36804763 166025018 /nfs/dbraw/zinc/02/50/18/166025018.db2.gz IXAYBJXPTPWHLS-UHFFFAOYSA-N 1 1 149.197 0.143 10 30 ACEEMO C#CC[NH2+]Cc1nccn1CC 51920652 166025047 /nfs/dbraw/zinc/02/50/47/166025047.db2.gz PKYMKACSDVICQU-UHFFFAOYSA-N 1 1 163.224 0.626 10 30 ACEEMO C#CC[NH2+]Cc1cnc(C)cn1 61321012 166025143 /nfs/dbraw/zinc/02/51/43/166025143.db2.gz UYDKBFVKRWFQKO-UHFFFAOYSA-N 1 1 161.208 0.508 10 30 ACEEMO C#CC[NH2+]Cc1ccc([N+](=O)[O-])o1 37184843 166025153 /nfs/dbraw/zinc/02/51/53/166025153.db2.gz YLTHRHMZYHNJCY-UHFFFAOYSA-N 1 1 180.163 0.911 10 30 ACEEMO C#CCNC[C@@H]1CC[N@H+](C)C1 50521893 166025188 /nfs/dbraw/zinc/02/51/88/166025188.db2.gz GXEVMRPPOOFYJK-VIFPVBQESA-N 1 1 152.241 0.161 10 30 ACEEMO C#CCNC[C@H]1CC[N@H+](C)C1 50521891 166025204 /nfs/dbraw/zinc/02/52/04/166025204.db2.gz GXEVMRPPOOFYJK-SECBINFHSA-N 1 1 152.241 0.161 10 30 ACEEMO C#CCNC[C@H]1CC[N@H+](C(C)C)C1 50522357 166025295 /nfs/dbraw/zinc/02/52/95/166025295.db2.gz JOJCWLRNLQDWLD-LLVKDONJSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCNC[C@H]1CCC[N@H+]1CC 49801738 166025326 /nfs/dbraw/zinc/02/53/26/166025326.db2.gz CVVBMPXRJQWVMJ-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCNC[C@H]1CCC[N@@H+]1CC 49801738 166025329 /nfs/dbraw/zinc/02/53/29/166025329.db2.gz CVVBMPXRJQWVMJ-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[NH2+]Cc1ccnc(C)n1 50521963 166025417 /nfs/dbraw/zinc/02/54/17/166025417.db2.gz OXUXLCYHCVSZDU-UHFFFAOYSA-N 1 1 161.208 0.508 10 30 ACEEMO C#CC[NH2+]Cc1cnc(C)[nH]1 54797672 166025643 /nfs/dbraw/zinc/02/56/43/166025643.db2.gz LQUXUENTFHHEGE-UHFFFAOYSA-N 1 1 149.197 0.441 10 30 ACEEMO C#CC[NH2+]Cc1ncc[nH]1 49714447 166025657 /nfs/dbraw/zinc/02/56/57/166025657.db2.gz XUGSYPOADAPZPW-UHFFFAOYSA-N 1 1 135.170 0.133 10 30 ACEEMO C#CC[NH2+]Cc1cnc[nH]1 54762837 166025685 /nfs/dbraw/zinc/02/56/85/166025685.db2.gz MEIQVBHWZOQRRG-UHFFFAOYSA-N 1 1 135.170 0.133 10 30 ACEEMO C#CC[NH2+][C@H]1CCC[C@@H]1C#N 54822708 166025954 /nfs/dbraw/zinc/02/59/54/166025954.db2.gz VSYSURQWKUJDAS-BDAKNGLRSA-N 1 1 148.209 0.901 10 30 ACEEMO C#CCN[C@H](C)[C@H]1CCC[N@H+](C)C1 37208517 166026008 /nfs/dbraw/zinc/02/60/08/166026008.db2.gz MAYLIVFOHMSNIE-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCN[C@H](C)[C@H]1CCC[N@@H+](C)C1 37208517 166026009 /nfs/dbraw/zinc/02/60/09/166026009.db2.gz MAYLIVFOHMSNIE-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCN[C@H](C)[C@@H]1CCC[N@H+](C)C1 37208515 166026090 /nfs/dbraw/zinc/02/60/90/166026090.db2.gz MAYLIVFOHMSNIE-GHMZBOCLSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCN[C@H](C)[C@@H]1CCC[N@@H+](C)C1 37208515 166026092 /nfs/dbraw/zinc/02/60/92/166026092.db2.gz MAYLIVFOHMSNIE-GHMZBOCLSA-N 1 1 180.295 0.940 10 30 ACEEMO C#CC[NH2+][C@H](C)c1cc[nH]n1 37906300 166026212 /nfs/dbraw/zinc/02/62/12/166026212.db2.gz PUFGZEFAVKGQQP-SSDOTTSWSA-N 1 1 149.197 0.694 10 30 ACEEMO C#CCN[C@H]1CC[N@H+]2CCC[C@H]12 50522233 166026218 /nfs/dbraw/zinc/02/62/18/166026218.db2.gz HGKSLPWVUSKERX-VHSXEESVSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CC[NH2+][C@H]1CCN2CCC[C@H]12 50522233 166026220 /nfs/dbraw/zinc/02/62/20/166026220.db2.gz HGKSLPWVUSKERX-VHSXEESVSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+]2CCC[C@H]12 50522231 166026225 /nfs/dbraw/zinc/02/62/25/166026225.db2.gz HGKSLPWVUSKERX-NXEZZACHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CC[NH2+][C@@H]1CCN2CCC[C@H]12 50522231 166026227 /nfs/dbraw/zinc/02/62/27/166026227.db2.gz HGKSLPWVUSKERX-NXEZZACHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCN[C@@H]1CC[N@@H+](C2CC2)C1 50522301 166026245 /nfs/dbraw/zinc/02/62/45/166026245.db2.gz VZDYGVZVJBNKGW-SECBINFHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+](C2CC2)C1 50522301 166026249 /nfs/dbraw/zinc/02/62/49/166026249.db2.gz VZDYGVZVJBNKGW-SECBINFHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CC[NH2+][C@H](C)CN(CC)CC 50522383 166027179 /nfs/dbraw/zinc/02/71/79/166027179.db2.gz DAZJDNMIESNUKQ-SNVBAGLBSA-N 1 1 168.284 0.940 10 30 ACEEMO C#CCN[C@H]1CC[N@H+]2CCCC[C@H]12 50522215 166027235 /nfs/dbraw/zinc/02/72/35/166027235.db2.gz WALTUEUQXSACIH-WDEREUQCSA-N 1 1 178.279 0.836 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+]2CCCC[C@H]12 50522214 166027258 /nfs/dbraw/zinc/02/72/58/166027258.db2.gz WALTUEUQXSACIH-GHMZBOCLSA-N 1 1 178.279 0.836 10 30 ACEEMO C#CC[NH2+][C@H](CN)C(C)(C)C 23161887 166027336 /nfs/dbraw/zinc/02/73/36/166027336.db2.gz AQHPQRAIVSLLGD-MRVPVSSYSA-N 1 1 154.257 0.583 10 30 ACEEMO C#CC[NH2+][C@@H]1CCC[C@H]1C#N 54822709 166027349 /nfs/dbraw/zinc/02/73/49/166027349.db2.gz VSYSURQWKUJDAS-DTWKUNHWSA-N 1 1 148.209 0.901 10 30 ACEEMO C#CC[NH2+][C@H](C)CC#N 37871062 166027517 /nfs/dbraw/zinc/02/75/17/166027517.db2.gz YIOSIWZUUIZZEQ-SSDOTTSWSA-N 1 1 122.171 0.511 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C(C)C)C1 45649867 166027552 /nfs/dbraw/zinc/02/75/52/166027552.db2.gz FAPOORYRDJNGSW-JTQLQIEISA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN[C@H]1CC[N@H+](C(C)C)C1 45649867 166027554 /nfs/dbraw/zinc/02/75/54/166027554.db2.gz FAPOORYRDJNGSW-JTQLQIEISA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[NH2+][C@@H]1CCC[C@@H]1C#N 54822707 166027590 /nfs/dbraw/zinc/02/75/90/166027590.db2.gz VSYSURQWKUJDAS-RKDXNWHRSA-N 1 1 148.209 0.901 10 30 ACEEMO C#CCN[C@@H]1CC[N@@H+](C(C)C)C1 45649869 166027644 /nfs/dbraw/zinc/02/76/44/166027644.db2.gz FAPOORYRDJNGSW-SNVBAGLBSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+](C(C)C)C1 45649869 166027645 /nfs/dbraw/zinc/02/76/45/166027645.db2.gz FAPOORYRDJNGSW-SNVBAGLBSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[NH2+][C@H](CC)CC#N 36678205 166027717 /nfs/dbraw/zinc/02/77/17/166027717.db2.gz FTCOWVWSUTVDKH-MRVPVSSYSA-N 1 1 136.198 0.901 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C2CC2)C1 50522303 166027847 /nfs/dbraw/zinc/02/78/47/166027847.db2.gz VZDYGVZVJBNKGW-VIFPVBQESA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCN[C@H]1CC[N@H+](C2CC2)C1 50522303 166027849 /nfs/dbraw/zinc/02/78/49/166027849.db2.gz VZDYGVZVJBNKGW-VIFPVBQESA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCOc1ccc(C)[nH+]c1N 52856057 166029283 /nfs/dbraw/zinc/02/92/83/166029283.db2.gz VSCGDJNSQCPERF-UHFFFAOYSA-N 1 1 162.192 0.984 10 30 ACEEMO C#CCOc1noc2c1C[NH2+]CC2 25966801 166029697 /nfs/dbraw/zinc/02/96/97/166029697.db2.gz RCMCFLKRRKZKTO-UHFFFAOYSA-N 1 1 178.191 0.332 10 30 ACEEMO C#CC[C@@H]([NH2+]C)c1ncccn1 51074996 166032168 /nfs/dbraw/zinc/03/21/68/166032168.db2.gz BKIADXBJTGIVAM-MRVPVSSYSA-N 1 1 161.208 0.760 10 30 ACEEMO C#CC[C@@]([NH3+])(CC=C)C(=O)OC 39058578 166032519 /nfs/dbraw/zinc/03/25/19/166032519.db2.gz CEPFUIJIFXOREH-SECBINFHSA-N 1 1 167.208 0.456 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(C2CC2)o1 83340305 166033431 /nfs/dbraw/zinc/03/34/31/166033431.db2.gz FAPBMOXETJSCBE-ZETCQYMHSA-N 1 1 177.207 0.970 10 30 ACEEMO C#CC[C@]([NH3+])(CC=C)C(=O)OC 39058577 166033452 /nfs/dbraw/zinc/03/34/52/166033452.db2.gz CEPFUIJIFXOREH-VIFPVBQESA-N 1 1 167.208 0.456 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(CC#N)o1 83340245 166033685 /nfs/dbraw/zinc/03/36/85/166033685.db2.gz NOFYEDALVWREMW-LURJTMIESA-N 1 1 176.179 0.159 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(C#CC)o1 83340213 166033810 /nfs/dbraw/zinc/03/38/10/166033810.db2.gz NVBCWUCPRTVDLB-ZETCQYMHSA-N 1 1 175.191 0.464 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(C(C)(C)O)o1 83342240 166034023 /nfs/dbraw/zinc/03/40/23/166034023.db2.gz QUBPOWSNGHJNGY-LURJTMIESA-N 1 1 195.222 0.320 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(C)o1 83339539 166034229 /nfs/dbraw/zinc/03/42/29/166034229.db2.gz VIVYIHDXMXVYQF-LURJTMIESA-N 1 1 151.169 0.401 10 30 ACEEMO C#CC[C@H]([NH2+]C)c1ncccn1 51074994 166034281 /nfs/dbraw/zinc/03/42/81/166034281.db2.gz BKIADXBJTGIVAM-QMMMGPOBSA-N 1 1 161.208 0.760 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(C=C)o1 83339757 166035084 /nfs/dbraw/zinc/03/50/84/166035084.db2.gz DMDQPWHEZZPADL-LURJTMIESA-N 1 1 163.180 0.736 10 30 ACEEMO C#CC[C@H]([NH3+])c1nnc(CC)o1 83339786 166035113 /nfs/dbraw/zinc/03/51/13/166035113.db2.gz SELSZJNHJSHNQX-LURJTMIESA-N 1 1 165.196 0.655 10 30 ACEEMO C#CCn1c[nH+]cc1C 38855167 166035431 /nfs/dbraw/zinc/03/54/31/166035431.db2.gz BEZNYRYCZYLUFE-UHFFFAOYSA-N 1 1 120.155 0.825 10 30 ACEEMO C=C[C@@H]([NH3+])c1ncc(C)cn1 132628545 343901961 /nfs/dbraw/zinc/90/19/61/343901961.db2.gz KCBCBLYGJZZNHI-SSDOTTSWSA-N 1 1 149.197 0.971 10 30 ACEEMO C#C[C@@](C)(CO)[N@H+](C)C(C)C 39080718 166036589 /nfs/dbraw/zinc/03/65/89/166036589.db2.gz GUZLGVHNBMQFKG-VIFPVBQESA-N 1 1 155.241 0.711 10 30 ACEEMO C#C[C@@H]1CNCC[N@H+]1C(C)C 39080295 166036706 /nfs/dbraw/zinc/03/67/06/166036706.db2.gz XFDPUURHTQMZAW-SECBINFHSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@@]1(O)CCC[N@H+](C)C1 39049455 166036959 /nfs/dbraw/zinc/03/69/59/166036959.db2.gz JKRLPDKUXIPPEC-MRVPVSSYSA-N 1 1 139.198 0.076 10 30 ACEEMO C#C[C@@H]1C=CC[N@H+](C)C1 39073485 166036968 /nfs/dbraw/zinc/03/69/68/166036968.db2.gz ZOQASZKSDOIJSZ-MRVPVSSYSA-N 1 1 121.183 0.737 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](C)[C@H](C)C1 133458069 166037336 /nfs/dbraw/zinc/03/73/36/166037336.db2.gz ZEOANTHPNPSSOI-RKDXNWHRSA-N 1 1 153.225 0.465 10 30 ACEEMO C#C[C@@]1(O)CC[N@@H+](C)[C@@H](C)C1 133458301 166037417 /nfs/dbraw/zinc/03/74/17/166037417.db2.gz ZEOANTHPNPSSOI-DTWKUNHWSA-N 1 1 153.225 0.465 10 30 ACEEMO C#C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2CO 225395303 166037458 /nfs/dbraw/zinc/03/74/58/166037458.db2.gz BAROCKUOBIXNNQ-UTLUCORTSA-N 1 1 165.236 0.322 10 30 biogenic,in-vitro ACEEMO C#C[C@@H]1CNCC[N@H+]1CCC 39080282 166037623 /nfs/dbraw/zinc/03/76/23/166037623.db2.gz XMLMFICGJTXWMI-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO C#C[C@H](C)[N@@H+](CC)CCO 39078902 166037645 /nfs/dbraw/zinc/03/76/45/166037645.db2.gz CUBQAONOTJJASA-QMMMGPOBSA-N 1 1 141.214 0.322 10 30 ACEEMO C#C[C@@H]1CNCC[N@H+]1CCCC 39082244 166037870 /nfs/dbraw/zinc/03/78/70/166037870.db2.gz SZVOCWOATSEKDQ-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#C[C@]1(O)CCC[N@H+](C)C1 39049457 166038634 /nfs/dbraw/zinc/03/86/34/166038634.db2.gz JKRLPDKUXIPPEC-QMMMGPOBSA-N 1 1 139.198 0.076 10 30 ACEEMO C#C[C@H]1CNCC[N@H+]1CCCC 39082242 166038941 /nfs/dbraw/zinc/03/89/41/166038941.db2.gz SZVOCWOATSEKDQ-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#C[C@H]1CNCC[N@@H+]1CCCC 39082242 166038942 /nfs/dbraw/zinc/03/89/42/166038942.db2.gz SZVOCWOATSEKDQ-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#C[C@H]1C=CC[N@H+](C)C1 39073484 166039199 /nfs/dbraw/zinc/03/91/99/166039199.db2.gz ZOQASZKSDOIJSZ-QMMMGPOBSA-N 1 1 121.183 0.737 10 30 ACEEMO C#C[C@H]1CNCC[N@H+]1CCC 39080280 166039260 /nfs/dbraw/zinc/03/92/60/166039260.db2.gz XMLMFICGJTXWMI-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO C#C[C@H]1CNCC[N@@H+]1CCC 39080280 166039261 /nfs/dbraw/zinc/03/92/61/166039261.db2.gz XMLMFICGJTXWMI-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO C#C[C@H]1CNCC[N@H+]1C(C)C 39080293 166039668 /nfs/dbraw/zinc/03/96/68/166039668.db2.gz XFDPUURHTQMZAW-VIFPVBQESA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@H]1CNCC[N@@H+]1C(C)C 39080293 166039671 /nfs/dbraw/zinc/03/96/71/166039671.db2.gz XFDPUURHTQMZAW-VIFPVBQESA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@](C)(CO)[N@H+](C)C(C)C 39080716 166039768 /nfs/dbraw/zinc/03/97/68/166039768.db2.gz GUZLGVHNBMQFKG-SECBINFHSA-N 1 1 155.241 0.711 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](C)[C@@H](C)C1 133457839 166040785 /nfs/dbraw/zinc/04/07/85/166040785.db2.gz ZEOANTHPNPSSOI-IUCAKERBSA-N 1 1 153.225 0.465 10 30 ACEEMO C#C[C@]1(O)CC[N@@H+](C)[C@H](C)C1 133457646 166041037 /nfs/dbraw/zinc/04/10/37/166041037.db2.gz ZEOANTHPNPSSOI-BDAKNGLRSA-N 1 1 153.225 0.465 10 30 ACEEMO C#Cc1ccc([C@@H]([NH3+])CN)cc1 72199982 166042369 /nfs/dbraw/zinc/04/23/69/166042369.db2.gz VMJRMDPBUFTHNC-JTQLQIEISA-N 1 1 160.220 0.626 10 30 ACEEMO C#Cc1ccc([C@H]([NH3+])CN)cc1 72199981 166043149 /nfs/dbraw/zinc/04/31/49/166043149.db2.gz VMJRMDPBUFTHNC-SNVBAGLBSA-N 1 1 160.220 0.626 10 30 ACEEMO C/C(=N/O)NC1=[NH+]CCC1 73647486 166050296 /nfs/dbraw/zinc/05/02/96/166050296.db2.gz BAJFERIMXBUQJH-UHFFFAOYSA-N 1 1 141.174 0.576 10 30 ACEEMO CC(=NC#N)Nc1c[nH]c[nH+]1 34412984 166054925 /nfs/dbraw/zinc/05/49/25/166054925.db2.gz NFPCGNZNHHQNSU-UHFFFAOYSA-N 1 1 149.157 0.530 10 30 ACEEMO CC(N)=CC(=O)[C@@H]1CCC[N@@H+]1C 100285035 166058038 /nfs/dbraw/zinc/05/80/38/166058038.db2.gz NWMKXLZEUVCJCK-CZEYKFRCSA-N 1 1 168.240 0.512 10 30 ACEEMO CC(N)=CC(=O)[C@@H]1CCC[N@@H+]1C 34498565 166058224 /nfs/dbraw/zinc/05/82/24/166058224.db2.gz NWMKXLZEUVCJCK-UAPHAKCISA-N 1 1 168.240 0.512 10 30 ACEEMO C/C=N/CC[NH3+] 33806439 166070600 /nfs/dbraw/zinc/07/06/00/166070600.db2.gz HRHJLRPSINDGJF-QHHAFSJGSA-N 1 1 86.138 0.036 10 30 ACEEMO C/[NH+]=C1/N2CCC[C@]12C 100130281 166070887 /nfs/dbraw/zinc/07/08/87/166070887.db2.gz DQISZJZZMHTUAZ-CPPZRPHLSA-N 1 1 124.187 0.883 10 30 ACEEMO C/[NH+]=C1\N2CCC[C@]12C 39073751 166071109 /nfs/dbraw/zinc/07/11/09/166071109.db2.gz DQISZJZZMHTUAZ-UBGFOKLKSA-N 1 1 124.187 0.883 10 30 ACEEMO C/[NH+]=C1/N2CCC[C@@]12C 100130278 166071834 /nfs/dbraw/zinc/07/18/34/166071834.db2.gz DQISZJZZMHTUAZ-DCMSUDLNSA-N 1 1 124.187 0.883 10 30 ACEEMO C/[NH+]=C1\N2CCC[C@@]12C 32298334 166072496 /nfs/dbraw/zinc/07/24/96/166072496.db2.gz DQISZJZZMHTUAZ-NNPPDGFRSA-N 1 1 124.187 0.883 10 30 ACEEMO C=C(C)C(=O)NC[NH+](C)C 34140453 166113455 /nfs/dbraw/zinc/11/34/55/166113455.db2.gz HKTGZPQHFCONFD-UHFFFAOYSA-N 1 1 142.202 0.198 10 30 ACEEMO C=C(C)C(=O)N1CC[NH+](C)CC1 82255280 166113750 /nfs/dbraw/zinc/11/37/50/166113750.db2.gz UYWLALLBUXELFT-UHFFFAOYSA-N 1 1 168.240 0.337 10 30 ACEEMO C=C(C)CC[NH+]1CCNCC1 82632054 166116763 /nfs/dbraw/zinc/11/67/63/166116763.db2.gz GUZMIYWENTYTAN-UHFFFAOYSA-N 1 1 154.257 0.858 10 30 ACEEMO C=C(C)C[N@H+](C)C[C@@H](O)COC 50116987 166117048 /nfs/dbraw/zinc/11/70/48/166117048.db2.gz CONCCHRWYRYKEK-SECBINFHSA-N 1 1 173.256 0.502 10 30 ACEEMO C=C(C)C[N@H+](C)C[C@H](O)COC 50116985 166117175 /nfs/dbraw/zinc/11/71/75/166117175.db2.gz CONCCHRWYRYKEK-VIFPVBQESA-N 1 1 173.256 0.502 10 30 ACEEMO C=C(C)CC[N@H+]1CCNC(=O)CC1 307172888 166118021 /nfs/dbraw/zinc/11/80/21/166118021.db2.gz CEIHJFXINNVJQT-UHFFFAOYSA-N 1 1 182.267 0.775 10 30 ACEEMO C=C(C)C[N@@H+](C)CCO 41392242 166118069 /nfs/dbraw/zinc/11/80/69/166118069.db2.gz SYJRDEQNZDZDOQ-UHFFFAOYSA-N 1 1 129.203 0.487 10 30 ACEEMO C=C(C)C[N@@H+](CC)C[C@H]1CNCCO1 43802029 166118351 /nfs/dbraw/zinc/11/83/51/166118351.db2.gz UJDHFPAIDXXZJS-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)CN(CC)C[C@H]1C[NH2+]CCO1 43802029 166118353 /nfs/dbraw/zinc/11/83/53/166118353.db2.gz UJDHFPAIDXXZJS-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)C[N@H+](CC)CCN 20074149 166119258 /nfs/dbraw/zinc/11/92/58/166119258.db2.gz QOAVNWHPAILKLV-UHFFFAOYSA-N 1 1 142.246 0.843 10 30 ACEEMO C=C(C)C[N@@H+](CC)CCN 20074149 166119260 /nfs/dbraw/zinc/11/92/60/166119260.db2.gz QOAVNWHPAILKLV-UHFFFAOYSA-N 1 1 142.246 0.843 10 30 ACEEMO C=C(C)C[N@H+]1CCNC[C@@H]1C 54371991 166119467 /nfs/dbraw/zinc/11/94/67/166119467.db2.gz MIJZPBIFDHTRPL-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=C(C)C[N@@H+]1CCNC[C@@H]1C 54371991 166119470 /nfs/dbraw/zinc/11/94/70/166119470.db2.gz MIJZPBIFDHTRPL-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=C(C)C[N@H+]1CCNC[C@H]1C 54371989 166120074 /nfs/dbraw/zinc/12/00/74/166120074.db2.gz MIJZPBIFDHTRPL-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=C(C)C[N@@H+]1CCNC[C@H]1C 54371989 166120076 /nfs/dbraw/zinc/12/00/76/166120076.db2.gz MIJZPBIFDHTRPL-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=C(C)C[N@H+]1CCC[C@](O)(CO)C1 306175690 166120253 /nfs/dbraw/zinc/12/02/53/166120253.db2.gz NCCQVIWSWNRNJV-SNVBAGLBSA-N 1 1 185.267 0.382 10 30 ACEEMO C=C(C)C[N@@H+](CC)C[C@@H]1CNCCO1 43802026 166120496 /nfs/dbraw/zinc/12/04/96/166120496.db2.gz UJDHFPAIDXXZJS-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)CN(CC)C[C@@H]1C[NH2+]CCO1 43802026 166120497 /nfs/dbraw/zinc/12/04/97/166120497.db2.gz UJDHFPAIDXXZJS-NSHDSACASA-N 1 1 198.310 0.873 10 30 ACEEMO C=C(C)C[N@H+]1CCC[C@@](O)(CO)C1 306175688 166121054 /nfs/dbraw/zinc/12/10/54/166121054.db2.gz NCCQVIWSWNRNJV-JTQLQIEISA-N 1 1 185.267 0.382 10 30 ACEEMO C=C(C)C[N@@H+]1CCC[NH2+]CC1 19482731 166121142 /nfs/dbraw/zinc/12/11/42/166121142.db2.gz BNXIYWKMCDWTAB-UHFFFAOYSA-N 1 1 154.257 0.858 10 30 ACEEMO C=C(C)C[N@H+]1CCC[NH2+]CC1 19482731 166121144 /nfs/dbraw/zinc/12/11/44/166121144.db2.gz BNXIYWKMCDWTAB-UHFFFAOYSA-N 1 1 154.257 0.858 10 30 ACEEMO C=C(C)CN1CC[NH2+][C@@H](C)C1=O 16944337 166121230 /nfs/dbraw/zinc/12/12/30/166121230.db2.gz ZHZZTLJJOJDSJR-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C=C(C)C[NH2+]Cc1nncn1C 51753665 166121793 /nfs/dbraw/zinc/12/17/93/166121793.db2.gz RDIPMGPWRYISIX-UHFFFAOYSA-N 1 1 166.228 0.481 10 30 ACEEMO C=C(C)CNC[C@H](C)[NH3+] 34075399 166123046 /nfs/dbraw/zinc/12/30/46/166123046.db2.gz MWRYEBYYLBBYGF-ZETCQYMHSA-N 1 1 128.219 0.499 10 30 ACEEMO C=C(C)C[NH2+]C[C@H](C)N 34075399 166123048 /nfs/dbraw/zinc/12/30/48/166123048.db2.gz MWRYEBYYLBBYGF-ZETCQYMHSA-N 1 1 128.219 0.499 10 30 ACEEMO C=C(C)C[C@@H](N)C[NH3+] 39147340 166124615 /nfs/dbraw/zinc/12/46/15/166124615.db2.gz GOOJBINFULKWQW-ZCFIWIBFSA-N 1 1 114.192 0.239 10 30 ACEEMO C=C(C)C[C@H](N)C[NH3+] 39147339 166126329 /nfs/dbraw/zinc/12/63/29/166126329.db2.gz GOOJBINFULKWQW-LURJTMIESA-N 1 1 114.192 0.239 10 30 ACEEMO C=C(C)[C@@](C)([NH3+])C(=O)OC 75529014 166129214 /nfs/dbraw/zinc/12/92/14/166129214.db2.gz ICVRVGXFWXXTBB-SSDOTTSWSA-N 1 1 143.186 0.453 10 30 ACEEMO C=C(C)c1nnc([C@H]([NH3+])[C@H](C)O)o1 83340801 166131974 /nfs/dbraw/zinc/13/19/74/166131974.db2.gz SZPHXAGUCUJFGC-NTSWFWBYSA-N 1 1 183.211 0.483 10 30 ACEEMO C=C(C)[C@](C)([NH3+])C(=O)OC 75529010 166132374 /nfs/dbraw/zinc/13/23/74/166132374.db2.gz ICVRVGXFWXXTBB-ZETCQYMHSA-N 1 1 143.186 0.453 10 30 ACEEMO C=C(CCC[NH+]1CCOCC1)C(N)=O 95934429 166134427 /nfs/dbraw/zinc/13/44/27/166134427.db2.gz APVNZXKRAUAFJU-UHFFFAOYSA-N 1 1 198.266 0.140 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)NCCC 37489037 166135213 /nfs/dbraw/zinc/13/52/13/166135213.db2.gz JLOFJMFAMPMVLL-UHFFFAOYSA-N 1 1 190.674 0.855 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H](C)C(=O)NCC 42225847 166135325 /nfs/dbraw/zinc/13/53/25/166135325.db2.gz WNBFFHFEBYOPER-ZETCQYMHSA-N 1 1 190.674 0.853 10 30 ACEEMO C=C(Cl)C[N@@H+](C)C[C@@H](O)COC 50116999 166135377 /nfs/dbraw/zinc/13/53/77/166135377.db2.gz XOMYVTBJOCPHNW-MRVPVSSYSA-N 1 1 193.674 0.678 10 30 ACEEMO C=C(Cl)C[N@H+](C)C[C@@H](O)COC 50116999 166135379 /nfs/dbraw/zinc/13/53/79/166135379.db2.gz XOMYVTBJOCPHNW-MRVPVSSYSA-N 1 1 193.674 0.678 10 30 ACEEMO C=C(Cl)C[NH2+][C@H](C)C(N)=O 37681367 166135547 /nfs/dbraw/zinc/13/55/47/166135547.db2.gz IDDRGEKDRUWIOM-RXMQYKEDSA-N 1 1 162.620 0.202 10 30 ACEEMO C=C(Cl)C[NH2+][C@H](C)C(=O)N(C)C 42570769 166135579 /nfs/dbraw/zinc/13/55/79/166135579.db2.gz HCMLZAKHSRBQIZ-SSDOTTSWSA-N 1 1 190.674 0.805 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H](C)C(=O)N(C)C 42570767 166135808 /nfs/dbraw/zinc/13/58/08/166135808.db2.gz HCMLZAKHSRBQIZ-ZETCQYMHSA-N 1 1 190.674 0.805 10 30 ACEEMO C=C(Cl)C[N@@H+](C)C[C@H](O)COC 50116997 166135833 /nfs/dbraw/zinc/13/58/33/166135833.db2.gz XOMYVTBJOCPHNW-QMMMGPOBSA-N 1 1 193.674 0.678 10 30 ACEEMO C=C(Cl)C[N@H+](C)C[C@H](O)COC 50116997 166135834 /nfs/dbraw/zinc/13/58/34/166135834.db2.gz XOMYVTBJOCPHNW-QMMMGPOBSA-N 1 1 193.674 0.678 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)NC 37488996 166136038 /nfs/dbraw/zinc/13/60/38/166136038.db2.gz NEJOSSBLNWXIGB-UHFFFAOYSA-N 1 1 162.620 0.075 10 30 ACEEMO C=C(Cl)C[NH2+]CCN(C)C 37488722 166136255 /nfs/dbraw/zinc/13/62/55/166136255.db2.gz ULCUIQUPVAMMAA-UHFFFAOYSA-N 1 1 162.664 0.890 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)NC(C)C 37489035 166136746 /nfs/dbraw/zinc/13/67/46/166136746.db2.gz FAXOFAOQQQEKBG-UHFFFAOYSA-N 1 1 190.674 0.853 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H]1CCCNC1=O 50396138 166136767 /nfs/dbraw/zinc/13/67/67/166136767.db2.gz MZSNNTKALZKETC-SSDOTTSWSA-N 1 1 188.658 0.607 10 30 ACEEMO C=C(Cl)C[NH2+][C@H](C)C(=O)NC 42562831 166136947 /nfs/dbraw/zinc/13/69/47/166136947.db2.gz AXLXEHFJIARRFF-ZCFIWIBFSA-N 1 1 176.647 0.463 10 30 ACEEMO C=C(Cl)C[NH2+][C@H]1CCCNC1=O 50396139 166137135 /nfs/dbraw/zinc/13/71/35/166137135.db2.gz MZSNNTKALZKETC-ZETCQYMHSA-N 1 1 188.658 0.607 10 30 ACEEMO C=C(Cl)C[NH2+][C@H](C)C(=O)NCC 42225844 166137383 /nfs/dbraw/zinc/13/73/83/166137383.db2.gz WNBFFHFEBYOPER-SSDOTTSWSA-N 1 1 190.674 0.853 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)NC1CC1 37489031 166137565 /nfs/dbraw/zinc/13/75/65/166137565.db2.gz ZOXPOQADKNAGPU-UHFFFAOYSA-N 1 1 188.658 0.607 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H](C)C(=O)NC 42562829 166137704 /nfs/dbraw/zinc/13/77/04/166137704.db2.gz AXLXEHFJIARRFF-LURJTMIESA-N 1 1 176.647 0.463 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H](C)C(N)=O 37681365 166137766 /nfs/dbraw/zinc/13/77/66/166137766.db2.gz IDDRGEKDRUWIOM-YFKPBYRVSA-N 1 1 162.620 0.202 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)NCC 37488988 166137778 /nfs/dbraw/zinc/13/77/78/166137778.db2.gz KLVLRYFSQOAMOU-UHFFFAOYSA-N 1 1 176.647 0.465 10 30 ACEEMO C=C(Cl)C[NH2+]C(C)(C)C(N)=O 40675036 166138017 /nfs/dbraw/zinc/13/80/17/166138017.db2.gz COIBKIWTCMEGEC-UHFFFAOYSA-N 1 1 176.647 0.592 10 30 ACEEMO C=C(Cl)C[NH2+]CC(=O)N(C)C 37489016 166138034 /nfs/dbraw/zinc/13/80/34/166138034.db2.gz VLUXLNIWIPPDPW-UHFFFAOYSA-N 1 1 176.647 0.417 10 30 ACEEMO C=C1CC[C@@H]([NH3+])C(=O)O1 38233838 166147132 /nfs/dbraw/zinc/14/71/32/166147132.db2.gz GIANOLJSQQYWHU-RXMQYKEDSA-N 1 1 127.143 0.164 10 30 ACEEMO C=C1CC[N@@H+]2CC[C@@H](O)[C@@H]12 1575706 166147713 /nfs/dbraw/zinc/14/77/13/166147713.db2.gz OVTJHGIWYOOHFS-HTQZYQBOSA-N 1 1 139.198 0.382 10 30 ACEEMO C=C1C[C@@]([NH3+])(C(=O)OC)C=C1C 39058617 166149838 /nfs/dbraw/zinc/14/98/38/166149838.db2.gz AWUXYOZGDREMHI-VIFPVBQESA-N 1 1 167.208 0.763 10 30 ACEEMO C=CC(C)(C)[C@@H]([NH3+])C(=O)OC 79022246 166161327 /nfs/dbraw/zinc/16/13/27/166161327.db2.gz XSCYPVMDZRZRPA-LURJTMIESA-N 1 1 157.213 0.699 10 30 ACEEMO C=CC(C)(C)[C@H]([NH3+])C(=O)OC 142052378 166161899 /nfs/dbraw/zinc/16/18/99/166161899.db2.gz XSCYPVMDZRZRPA-ZCFIWIBFSA-N 1 1 157.213 0.699 10 30 ACEEMO C=CCCOC(=O)[C@H](C)[NH3+] 39072793 166166116 /nfs/dbraw/zinc/16/61/16/166166116.db2.gz KWVQWRBATWAAJL-LURJTMIESA-N 1 1 143.186 0.453 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H](O)C1 70595518 166166688 /nfs/dbraw/zinc/16/66/88/166166688.db2.gz HYYZDDSRNDDAOZ-MRVPVSSYSA-N 1 1 141.214 0.629 10 30 ACEEMO C=CCC[N@H+]1CC[C@]2(CNC(=O)C2)C1 334436294 166166700 /nfs/dbraw/zinc/16/67/00/166166700.db2.gz GNTLLIANGGBQOL-NSHDSACASA-N 1 1 194.278 0.775 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H](O)C1 70595517 166166764 /nfs/dbraw/zinc/16/67/64/166166764.db2.gz HYYZDDSRNDDAOZ-QMMMGPOBSA-N 1 1 141.214 0.629 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@@H]1C 70593268 166166873 /nfs/dbraw/zinc/16/68/73/166166873.db2.gz DPHDDJZBWQJNKD-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=CCCN1CC[NH2+]C[C@@H]1C 70593268 166166876 /nfs/dbraw/zinc/16/68/76/166166876.db2.gz DPHDDJZBWQJNKD-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=CCC[N@@H+]1CCNC[C@H]1C 70593267 166166918 /nfs/dbraw/zinc/16/69/18/166166918.db2.gz DPHDDJZBWQJNKD-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=CCCN1CC[NH2+]C[C@H]1C 70593267 166166922 /nfs/dbraw/zinc/16/69/22/166166922.db2.gz DPHDDJZBWQJNKD-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=CCC[N@H+]1CC[C@@]2(CNC(=O)C2)C1 334436292 166167983 /nfs/dbraw/zinc/16/79/83/166167983.db2.gz GNTLLIANGGBQOL-LLVKDONJSA-N 1 1 194.278 0.775 10 30 ACEEMO C=CCCc1nnc(C[NH3+])o1 83339573 166169929 /nfs/dbraw/zinc/16/99/29/166169929.db2.gz GBAJIMKHZPTOBQ-UHFFFAOYSA-N 1 1 153.185 0.647 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](O)COC 50117005 166171247 /nfs/dbraw/zinc/17/12/47/166171247.db2.gz GONPPLXFTFQTKC-MRVPVSSYSA-N 1 1 159.229 0.112 10 30 ACEEMO C=CCCc1noc(C[NH3+])n1 73640775 166171448 /nfs/dbraw/zinc/17/14/48/166171448.db2.gz BLPLIVWQVPBLJZ-UHFFFAOYSA-N 1 1 153.185 0.647 10 30 ACEEMO C=CC[N@@H+](C)CC(C)=O 39068253 166171641 /nfs/dbraw/zinc/17/16/41/166171641.db2.gz VLIALFTWPPDGJX-UHFFFAOYSA-N 1 1 127.187 0.693 10 30 ACEEMO C=CC[N@H+](C)CC(C)=O 39068253 166171644 /nfs/dbraw/zinc/17/16/44/166171644.db2.gz VLIALFTWPPDGJX-UHFFFAOYSA-N 1 1 127.187 0.693 10 30 ACEEMO C=CC[N@@H+](C)CCCO 49804413 166171981 /nfs/dbraw/zinc/17/19/81/166171981.db2.gz ZQILHPFLNQAPHL-UHFFFAOYSA-N 1 1 129.203 0.487 10 30 ACEEMO C=CC[N@@H+](CC)CCO 39216108 166172270 /nfs/dbraw/zinc/17/22/70/166172270.db2.gz DBECYZYCYBOUFM-UHFFFAOYSA-N 1 1 129.203 0.487 10 30 ACEEMO C=CC[N@H+](C)C[C@H](O)COC 50117002 166173272 /nfs/dbraw/zinc/17/32/72/166173272.db2.gz GONPPLXFTFQTKC-QMMMGPOBSA-N 1 1 159.229 0.112 10 30 ACEEMO C=CCN(C)CCC[NH3+] 49804408 166173298 /nfs/dbraw/zinc/17/32/98/166173298.db2.gz MHQGXDNNNCBMBD-UHFFFAOYSA-N 1 1 128.219 0.453 10 30 ACEEMO C=CC[N@H+](C)C[C@H](C)O 39077773 166173421 /nfs/dbraw/zinc/17/34/21/166173421.db2.gz ZGFSWNAAOHGXMY-ZETCQYMHSA-N 1 1 129.203 0.485 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](C)O 39077774 166174385 /nfs/dbraw/zinc/17/43/85/166174385.db2.gz ZGFSWNAAOHGXMY-SSDOTTSWSA-N 1 1 129.203 0.485 10 30 ACEEMO C=CC[N@H+](CCC)CCN 76579661 166175744 /nfs/dbraw/zinc/17/57/44/166175744.db2.gz WCLLXKXQVRMPDA-UHFFFAOYSA-N 1 1 142.246 0.843 10 30 ACEEMO C=CC[N@@H+](CCC)CCN 76579661 166175745 /nfs/dbraw/zinc/17/57/45/166175745.db2.gz WCLLXKXQVRMPDA-UHFFFAOYSA-N 1 1 142.246 0.843 10 30 ACEEMO C=CC[NH+](CC=C)C[C@@H]1CNCCO1 43801803 166177071 /nfs/dbraw/zinc/17/70/71/166177071.db2.gz NIJPBSLTCNYQAN-NSHDSACASA-N 1 1 196.294 0.649 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@H](CO)C1 38220313 166177292 /nfs/dbraw/zinc/17/72/92/166177292.db2.gz ASOIWBHRLHPHSP-SECBINFHSA-N 1 1 155.241 0.877 10 30 ACEEMO C=CC[N@@H+]1CCC=C(c2nnn[n-]2)C1 75439313 166177453 /nfs/dbraw/zinc/17/74/53/166177453.db2.gz HZXQXCIXEHGCSH-UHFFFAOYSA-N 1 1 191.238 0.475 10 30 ACEEMO C=CC[N@H+]1CCC=C(c2nnn[n-]2)C1 75439313 166177455 /nfs/dbraw/zinc/17/74/55/166177455.db2.gz HZXQXCIXEHGCSH-UHFFFAOYSA-N 1 1 191.238 0.475 10 30 ACEEMO C=CC[N@@H+](CCN)C(C)C 52144927 166177640 /nfs/dbraw/zinc/17/76/40/166177640.db2.gz LXNLBAXNKDRVNS-UHFFFAOYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=CC[N@H+](CCN)C(C)C 52144927 166177642 /nfs/dbraw/zinc/17/76/42/166177642.db2.gz LXNLBAXNKDRVNS-UHFFFAOYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=CC[NH+](CC=C)C[C@H]1CNCCO1 43801806 166177916 /nfs/dbraw/zinc/17/79/16/166177916.db2.gz NIJPBSLTCNYQAN-LLVKDONJSA-N 1 1 196.294 0.649 10 30 ACEEMO C=CCN1C[C@@H]2CC[C@H](C1)C2[NH3+] 62710556 166178272 /nfs/dbraw/zinc/17/82/72/166178272.db2.gz ZLSSZVFLANTRCQ-ULKQDVFKSA-N 1 1 166.268 0.842 10 30 ACEEMO C=CCN1CC[C@H]([NH3+])C[C@H]1C 49712823 166178359 /nfs/dbraw/zinc/17/83/59/166178359.db2.gz BNOPUODYGOPLRK-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C(N)=O)CC[C@@H]1C 306288759 166178480 /nfs/dbraw/zinc/17/84/80/166178480.db2.gz MZCFXFSDZREBMD-DTWKUNHWSA-N 1 1 182.267 0.758 10 30 ACEEMO C=CC[N@H+]1C[C@H]2COC[C@@H](C1)O2 307301324 166178488 /nfs/dbraw/zinc/17/84/88/166178488.db2.gz TZEYENZLDANHRG-DTORHVGOSA-N 1 1 169.224 0.272 10 30 ACEEMO C=CC[N@@H+]1C[C@H]2COC[C@@H](C1)O2 307301324 166178492 /nfs/dbraw/zinc/17/84/92/166178492.db2.gz TZEYENZLDANHRG-DTORHVGOSA-N 1 1 169.224 0.272 10 30 ACEEMO C=CC[N@H+]1CCNC[C@@H]1CC 82476560 166178566 /nfs/dbraw/zinc/17/85/66/166178566.db2.gz SSUAEUHIGLJYSN-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=CC[N@@H+]1CCNC[C@@H]1CC 82476560 166178567 /nfs/dbraw/zinc/17/85/67/166178567.db2.gz SSUAEUHIGLJYSN-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO C=CC[NH+]1CCN([C@@H](C)C#N)CC1 49805588 166178921 /nfs/dbraw/zinc/17/89/21/166178921.db2.gz XAHNQWQATCFFEB-JTQLQIEISA-N 1 1 179.267 0.702 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](O)C1 61707812 166178935 /nfs/dbraw/zinc/17/89/35/166178935.db2.gz QEMRXWOQEHEUNZ-ZETCQYMHSA-N 1 1 127.187 0.239 10 30 ACEEMO C=CC[N@@H+]1C[C@H](OC)C[C@@H]1COC 211628986 166179174 /nfs/dbraw/zinc/17/91/74/166179174.db2.gz NWLTVGAIKNJYGL-NXEZZACHSA-N 1 1 185.267 0.908 10 30 ACEEMO C=CC[NH+]1CCN(C(N)=S)CC1 55460207 166179258 /nfs/dbraw/zinc/17/92/58/166179258.db2.gz NUYKXHPDFCEPDX-UHFFFAOYSA-N 1 1 185.296 0.034 10 30 ACEEMO C=CCN1CCN(CCC[NH3+])CC1 19688181 166179370 /nfs/dbraw/zinc/17/93/70/166179370.db2.gz QVQMPYMOTYDNMO-UHFFFAOYSA-N 1 1 183.299 0.139 10 30 ACEEMO C=CC[N@H+]1CCNC[C@H]1CC 82476559 166179505 /nfs/dbraw/zinc/17/95/05/166179505.db2.gz SSUAEUHIGLJYSN-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=CC[N@@H+]1CCNC[C@H]1CC 82476559 166179507 /nfs/dbraw/zinc/17/95/07/166179507.db2.gz SSUAEUHIGLJYSN-SECBINFHSA-N 1 1 154.257 0.856 10 30 ACEEMO C=CCN1CC[C@@H]([NH3+])C[C@H]1C 49712821 166179514 /nfs/dbraw/zinc/17/95/14/166179514.db2.gz BNOPUODYGOPLRK-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[N@@H+]1C[C@H](OC)C[C@H]1COC 255991089 166179830 /nfs/dbraw/zinc/17/98/30/166179830.db2.gz NWLTVGAIKNJYGL-VHSXEESVSA-N 1 1 185.267 0.908 10 30 ACEEMO C=CCN1CC[C@H]([NH3+])[C@H](C)C1 49712811 166180022 /nfs/dbraw/zinc/18/00/22/166180022.db2.gz AFMHYMCQFRKIJV-BDAKNGLRSA-N 1 1 154.257 0.842 10 30 ACEEMO C=CC[N@@H+]1CC[C@](O)(C=C)C1 39059455 166180115 /nfs/dbraw/zinc/18/01/15/166180115.db2.gz LKXMNMBTBQPGRM-SECBINFHSA-N 1 1 153.225 0.795 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C 306288758 166180129 /nfs/dbraw/zinc/18/01/29/166180129.db2.gz MZCFXFSDZREBMD-BDAKNGLRSA-N 1 1 182.267 0.758 10 30 ACEEMO C=CC[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C 306288761 166180378 /nfs/dbraw/zinc/18/03/78/166180378.db2.gz MZCFXFSDZREBMD-RKDXNWHRSA-N 1 1 182.267 0.758 10 30 ACEEMO C=CC[NH+]1CCN(CC#N)CC1 49804836 166180473 /nfs/dbraw/zinc/18/04/73/166180473.db2.gz YKVMQHJBFOSVRH-UHFFFAOYSA-N 1 1 165.240 0.314 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H](O)C1 61707813 166180562 /nfs/dbraw/zinc/18/05/62/166180562.db2.gz QEMRXWOQEHEUNZ-SSDOTTSWSA-N 1 1 127.187 0.239 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](OC)C[C@H]1COC 255991088 166180568 /nfs/dbraw/zinc/18/05/68/166180568.db2.gz NWLTVGAIKNJYGL-UWVGGRQHSA-N 1 1 185.267 0.908 10 30 ACEEMO C=CC[N@@H+]1CCC[C@H](CO)C1 48581703 166180595 /nfs/dbraw/zinc/18/05/95/166180595.db2.gz ASOIWBHRLHPHSP-VIFPVBQESA-N 1 1 155.241 0.877 10 30 ACEEMO C=CC[N@@H+]1CC[C@@](O)(C=C)C1 39059456 166180615 /nfs/dbraw/zinc/18/06/15/166180615.db2.gz LKXMNMBTBQPGRM-VIFPVBQESA-N 1 1 153.225 0.795 10 30 ACEEMO C=CCN1CC[C@@H]([NH3+])C[C@@H]1C 49712822 166180639 /nfs/dbraw/zinc/18/06/39/166180639.db2.gz BNOPUODYGOPLRK-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](C(N)=O)CC[C@@H]1C 306288760 166180658 /nfs/dbraw/zinc/18/06/58/166180658.db2.gz MZCFXFSDZREBMD-IUCAKERBSA-N 1 1 182.267 0.758 10 30 ACEEMO C=CC[NH+]1CCN([C@H](C)C#N)CC1 49805589 166180690 /nfs/dbraw/zinc/18/06/90/166180690.db2.gz XAHNQWQATCFFEB-SNVBAGLBSA-N 1 1 179.267 0.702 10 30 ACEEMO C=CCN1CC[C@H]([NH3+])[C@@H](C)C1 49712812 166180731 /nfs/dbraw/zinc/18/07/31/166180731.db2.gz AFMHYMCQFRKIJV-IUCAKERBSA-N 1 1 154.257 0.842 10 30 ACEEMO C=CCN1CC[C@H]([NH3+])C[C@@H]1C 49712824 166180814 /nfs/dbraw/zinc/18/08/14/166180814.db2.gz BNOPUODYGOPLRK-IUCAKERBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CC[N@@H+]1C[C@@H](OC)C[C@@H]1COC 255991090 166180958 /nfs/dbraw/zinc/18/09/58/166180958.db2.gz NWLTVGAIKNJYGL-ZJUUUORDSA-N 1 1 185.267 0.908 10 30 ACEEMO C=CCN1CC[NH+](C[C@@H]2CO2)CC1 39114382 166181313 /nfs/dbraw/zinc/18/13/13/166181313.db2.gz KVZXHMCQCFGPGN-SNVBAGLBSA-N 1 1 182.267 0.189 10 30 ACEEMO C=CC[N@H+]1CCc2nc(N)oc2CC1 25724178 166181406 /nfs/dbraw/zinc/18/14/06/166181406.db2.gz ZPMPCEWTJSLXJP-UHFFFAOYSA-N 1 1 193.250 0.843 10 30 in-vivo ACEEMO C=CCN1CC[NH+](C[C@H]2CO2)CC1 39114383 166181419 /nfs/dbraw/zinc/18/14/19/166181419.db2.gz KVZXHMCQCFGPGN-JTQLQIEISA-N 1 1 182.267 0.189 10 30 ACEEMO C=CCNC(=S)SCC[NH3+] 2152334 166185267 /nfs/dbraw/zinc/18/52/67/166185267.db2.gz FKWZLIZCIXYECJ-UHFFFAOYSA-N 1 1 176.310 0.739 10 30 ACEEMO C=CCNC1=[NH+]CCO1 1673732 166186306 /nfs/dbraw/zinc/18/63/06/166186306.db2.gz MGFROMPYECNEHA-UHFFFAOYSA-N 1 1 126.159 0.148 10 30 ACEEMO C=CC[NH2+]C1(C(=O)[O-])CC[NH+](C)CC1 51960715 166186395 /nfs/dbraw/zinc/18/63/95/166186395.db2.gz YTMOJDDEADTSRI-UHFFFAOYSA-N 1 1 198.266 0.311 10 30 ACEEMO C=CC[NH2+]CCN1CCN(C)CC1 41202450 166186878 /nfs/dbraw/zinc/18/68/78/166186878.db2.gz GDAWQYCKXPHPHH-UHFFFAOYSA-N 1 1 183.299 0.009 10 30 ACEEMO C=CC[NH2+]Cc1c[nH]cn1 54762841 166187040 /nfs/dbraw/zinc/18/70/40/166187040.db2.gz TYYJDKNMQFNAJX-UHFFFAOYSA-N 1 1 137.186 0.685 10 30 ACEEMO C=CCNCC1C(=O)[O+]=NN1C(C)C 83250935 166187757 /nfs/dbraw/zinc/18/77/57/166187757.db2.gz RZUYCOZCFKQYEB-UHFFFAOYSA-O 1 1 198.246 0.524 10 30 ACEEMO C=CCNC[C@@H](C)[NH3+] 53490651 166187783 /nfs/dbraw/zinc/18/77/83/166187783.db2.gz DCQWADLROPOQBG-ZCFIWIBFSA-N 1 1 114.192 0.109 10 30 ACEEMO C=CC[NH2+]CCCN1CCN(C)CC1 41209173 166187862 /nfs/dbraw/zinc/18/78/62/166187862.db2.gz ZAFCZPYBMVDVNO-UHFFFAOYSA-N 1 1 197.326 0.400 10 30 ACEEMO C=CC[NH2+]Cc1c[nH]c(C)n1 54797674 166187878 /nfs/dbraw/zinc/18/78/78/166187878.db2.gz OKYVYBRCEUQSKD-UHFFFAOYSA-N 1 1 151.213 0.994 10 30 ACEEMO C=CC[NH2+]CCCN(C)C 41166980 166188529 /nfs/dbraw/zinc/18/85/29/166188529.db2.gz HEJYIASZUCBQBO-UHFFFAOYSA-N 1 1 142.246 0.714 10 30 ACEEMO C=CCNC[C@H](C)[NH3+] 53490650 166188843 /nfs/dbraw/zinc/18/88/43/166188843.db2.gz DCQWADLROPOQBG-LURJTMIESA-N 1 1 114.192 0.109 10 30 ACEEMO C=CCN[C@@H]1CC[N@@H+]2CCC[C@H]12 50522234 166189761 /nfs/dbraw/zinc/18/97/61/166189761.db2.gz XRRJJWYCEVIHJE-NXEZZACHSA-N 1 1 166.268 0.999 10 30 ACEEMO C=CCN[C@@H]1CC[N@H+]2CCC[C@H]12 50522234 166189762 /nfs/dbraw/zinc/18/97/62/166189762.db2.gz XRRJJWYCEVIHJE-NXEZZACHSA-N 1 1 166.268 0.999 10 30 ACEEMO C=CC[NH2+]Cc1ncccn1 39052847 166189826 /nfs/dbraw/zinc/18/98/26/166189826.db2.gz PSECTZYMSHCRSV-UHFFFAOYSA-N 1 1 149.197 0.752 10 30 ACEEMO C=CC[NH2+]Cc1ccon1 75526045 166189858 /nfs/dbraw/zinc/18/98/58/166189858.db2.gz HBOJSOYXVKRBBZ-UHFFFAOYSA-N 1 1 138.170 0.950 10 30 ACEEMO C=CC[NH2+]Cc1cn(C)nn1 54858345 166189940 /nfs/dbraw/zinc/18/99/40/166189940.db2.gz ZYIIRYWJMOXGND-UHFFFAOYSA-N 1 1 152.201 0.091 10 30 ACEEMO C=CC[NH2+]Cc1nncn1C 50522420 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CC[N@@H+](C/C(N)=N/O)C(C)C 37082322 167148794 /nfs/dbraw/zinc/14/87/94/167148794.db2.gz FEWNQTLOEJILDS-UHFFFAOYSA-N 1 1 159.233 0.463 10 30 ACEEMO CCN(CC#N)C(=O)[C@@H]1CC[N@@H+](C)C1 335937734 167153151 /nfs/dbraw/zinc/15/31/51/167153151.db2.gz HJJAXFLRJRVEBE-SECBINFHSA-N 1 1 195.266 0.310 10 30 ACEEMO CCN(CC#N)C(=O)[C@H]1CC[N@@H+](C)C1 335937735 167153449 /nfs/dbraw/zinc/15/34/49/167153449.db2.gz HJJAXFLRJRVEBE-VIFPVBQESA-N 1 1 195.266 0.310 10 30 ACEEMO CC[NH+](CC)C[C@@](C)(N)C#N 45175230 167169939 /nfs/dbraw/zinc/16/99/39/167169939.db2.gz MNHOQSVAKFTGQK-QMMMGPOBSA-N 1 1 155.245 0.569 10 30 ACEEMO CC[NH+](CC)C[C@](C)(N)C#N 45175228 167170979 /nfs/dbraw/zinc/17/09/79/167170979.db2.gz MNHOQSVAKFTGQK-MRVPVSSYSA-N 1 1 155.245 0.569 10 30 ACEEMO CC[N@H+](CCC#N)CCC(=O)N(C)C 42454559 167175194 /nfs/dbraw/zinc/17/51/94/167175194.db2.gz DQUZYLJHDMEBEE-UHFFFAOYSA-N 1 1 197.282 0.700 10 30 ACEEMO CC[N@@H+](CCC#N)CCC(=O)N(C)C 42454559 167175196 /nfs/dbraw/zinc/17/51/96/167175196.db2.gz 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181.283 0.972 10 30 ACEEMO CN[C@](C)(C#N)C[N@H+]1CCC[C@@H]1C 45174593 168061802 /nfs/dbraw/zinc/06/18/02/168061802.db2.gz DDNAHPHFEUIHFH-VHSXEESVSA-N 1 1 181.283 0.972 10 30 ACEEMO CO/N=C/C1=CCC[N@@H+](C)C1 27638049 168075037 /nfs/dbraw/zinc/07/50/37/168075037.db2.gz YMMXHEYLRHNXAB-RMKNXTFCSA-N 1 1 154.213 0.881 10 30 in-man ACEEMO COC(=O)CNC1=[NH+]CCCS1 34971991 168079731 /nfs/dbraw/zinc/07/97/31/168079731.db2.gz BQLWNGNNAYCSLI-UHFFFAOYSA-N 1 1 188.252 0.242 10 30 ACEEMO COC(=O)CNC1=[NH+]C[C@H](C)S1 35294877 168080026 /nfs/dbraw/zinc/08/00/26/168080026.db2.gz MFCKQYRHQFSNQJ-YFKPBYRVSA-N 1 1 188.252 0.240 10 30 ACEEMO COC(=O)CNC1=[NH+]C[C@@H](C)S1 35294876 168080547 /nfs/dbraw/zinc/08/05/47/168080547.db2.gz MFCKQYRHQFSNQJ-RXMQYKEDSA-N 1 1 188.252 0.240 10 30 ACEEMO COC(=O)CC[N@@H+](C)CCCC#N 50067719 168087427 /nfs/dbraw/zinc/08/74/27/168087427.db2.gz CRAJHJDEDDSMNQ-UHFFFAOYSA-N 1 1 184.239 0.785 10 30 ACEEMO COC(=O)CC[NH2+]CCC#N 37488913 168087978 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198.266 0.887 10 30 ACEEMO COC(=O)[C@H](C)[NH2+]CCCCC#N 42223421 168118143 /nfs/dbraw/zinc/11/81/43/168118143.db2.gz DDVNCZSRAODFEY-QMMMGPOBSA-N 1 1 184.239 0.831 10 30 ACEEMO COC(=O)[C@H]([NH3+])CCCS 34060614 168119037 /nfs/dbraw/zinc/11/90/37/168119037.db2.gz JIHZABQZPMUCNH-RXMQYKEDSA-N 1 1 163.242 0.197 10 30 ACEEMO COC(=O)[C@]1([NH3+])CC(C)=C(C(C)=O)C1 39084381 168125630 /nfs/dbraw/zinc/12/56/30/168125630.db2.gz BDMXYWSPIDTRLK-JTQLQIEISA-N 1 1 197.234 0.556 10 30 ACEEMO COC(C[C@](C)([NH3+])C#N)OC 79064094 168140318 /nfs/dbraw/zinc/14/03/18/168140318.db2.gz FAJLAYZGNZHEJW-ZETCQYMHSA-N 1 1 158.201 0.236 10 30 ACEEMO COC(C[C@@](C)([NH3+])C#N)OC 79064088 168141201 /nfs/dbraw/zinc/14/12/01/168141201.db2.gz FAJLAYZGNZHEJW-SSDOTTSWSA-N 1 1 158.201 0.236 10 30 ACEEMO COC1CC[NH+](CC=O)CC1 43803296 168145469 /nfs/dbraw/zinc/14/54/69/168145469.db2.gz CMAGLYNCTRALJN-UHFFFAOYSA-N 1 1 157.213 0.296 10 30 ACEEMO COCCC[N@@H+](CC=O)CCOC 43803498 168153752 /nfs/dbraw/zinc/15/37/52/168153752.db2.gz BWWQVNKOAMLUCW-UHFFFAOYSA-N 1 1 189.255 0.170 10 30 ACEEMO COCCC[N@H+](CC=O)CCOC 43803498 168153753 /nfs/dbraw/zinc/15/37/53/168153753.db2.gz BWWQVNKOAMLUCW-UHFFFAOYSA-N 1 1 189.255 0.170 10 30 ACEEMO COCCCOCC[C@](C)([NH3+])C#N 45207329 168155873 /nfs/dbraw/zinc/15/58/73/168155873.db2.gz RIFMQMFDHWURRJ-VIFPVBQESA-N 1 1 186.255 0.671 10 30 ACEEMO COCCCOCC[C@@](C)([NH3+])C#N 45207328 168156229 /nfs/dbraw/zinc/15/62/29/168156229.db2.gz RIFMQMFDHWURRJ-SECBINFHSA-N 1 1 186.255 0.671 10 30 ACEEMO COCC[N@@H+](C)CCC/C(N)=N\O 42459344 168157528 /nfs/dbraw/zinc/15/75/28/168157528.db2.gz XNFJXQVJODVUHJ-UHFFFAOYSA-N 1 1 189.259 0.091 10 30 ACEEMO COCCC[C@@](C)([NH3+])C#N 45326667 168157815 /nfs/dbraw/zinc/15/78/15/168157815.db2.gz GHBDMMXKVOLRJU-SSDOTTSWSA-N 1 1 142.202 0.654 10 30 ACEEMO COCC[N@@H+](C)CC(C)(C)C=O 51179586 168158386 /nfs/dbraw/zinc/15/83/86/168158386.db2.gz RMYYYCWBZXXCKG-UHFFFAOYSA-N 1 1 173.256 0.790 10 30 ACEEMO COCC[N@@H+](C)CCC[C@](C)(N)C#N 45318959 168158893 /nfs/dbraw/zinc/15/88/93/168158893.db2.gz SMVZFBXRBHACNL-JTQLQIEISA-N 1 1 199.298 0.586 10 30 ACEEMO COCCC[C@](C)([NH3+])C#N 45326669 168158986 /nfs/dbraw/zinc/15/89/86/168158986.db2.gz GHBDMMXKVOLRJU-ZETCQYMHSA-N 1 1 142.202 0.654 10 30 ACEEMO COCC[N@@H+](C)CCC[C@@](C)(N)C#N 45318955 168158996 /nfs/dbraw/zinc/15/89/96/168158996.db2.gz SMVZFBXRBHACNL-SNVBAGLBSA-N 1 1 199.298 0.586 10 30 ACEEMO COCC[N@@H+](CC(C)C)C[C@H]1CO1 42368991 168159293 /nfs/dbraw/zinc/15/92/93/168159293.db2.gz KYCSYWWGTXCIHL-JTQLQIEISA-N 1 1 187.283 0.990 10 30 ACEEMO COCC[N@@H+](CC=O)[C@@H](C)C1CC1 43803566 168159331 /nfs/dbraw/zinc/15/93/31/168159331.db2.gz ZXCGWVOIAMWQMQ-VIFPVBQESA-N 1 1 185.267 0.932 10 30 ACEEMO COCC[N@H+](CC=O)[C@@H](C)COC 43803549 168159725 /nfs/dbraw/zinc/15/97/25/168159725.db2.gz ODXLQYLQZOCGGM-VIFPVBQESA-N 1 1 189.255 0.169 10 30 ACEEMO COCC[N@@H+](CC=O)[C@@H](C)COC 43803549 168159726 /nfs/dbraw/zinc/15/97/26/168159726.db2.gz ODXLQYLQZOCGGM-VIFPVBQESA-N 1 1 189.255 0.169 10 30 ACEEMO COCC[N@@H+](CC=O)CC(C)C 43803494 168160325 /nfs/dbraw/zinc/16/03/25/168160325.db2.gz JDUHTQFYIIMXLM-UHFFFAOYSA-N 1 1 173.256 0.790 10 30 ACEEMO COCC[N@@H+](CC(C)C)C[C@@H]1CO1 42368988 168160516 /nfs/dbraw/zinc/16/05/16/168160516.db2.gz KYCSYWWGTXCIHL-SNVBAGLBSA-N 1 1 187.283 0.990 10 30 ACEEMO COCC[N@@H+](CC=O)[C@H](C)C1CC1 43803568 168160564 /nfs/dbraw/zinc/16/05/64/168160564.db2.gz ZXCGWVOIAMWQMQ-SECBINFHSA-N 1 1 185.267 0.932 10 30 ACEEMO COCC[N@H+](CC=O)C1CC1 43803486 168160935 /nfs/dbraw/zinc/16/09/35/168160935.db2.gz PWMBBXWDHZVMHU-UHFFFAOYSA-N 1 1 157.213 0.296 10 30 ACEEMO COCC[N@@H+](CC=O)C1CC1 43803486 168160937 /nfs/dbraw/zinc/16/09/37/168160937.db2.gz PWMBBXWDHZVMHU-UHFFFAOYSA-N 1 1 157.213 0.296 10 30 ACEEMO COCC[N@H+](CC=O)[C@H](C)COC 43803551 168161146 /nfs/dbraw/zinc/16/11/46/168161146.db2.gz ODXLQYLQZOCGGM-SECBINFHSA-N 1 1 189.255 0.169 10 30 ACEEMO COCC[N@@H+](CC=O)[C@H](C)COC 43803551 168161147 /nfs/dbraw/zinc/16/11/47/168161147.db2.gz ODXLQYLQZOCGGM-SECBINFHSA-N 1 1 189.255 0.169 10 30 ACEEMO COCC[NH+]1CCN([C@H](C)C#N)CC1 49811795 168163527 /nfs/dbraw/zinc/16/35/27/168163527.db2.gz QGFDFSMWGHPNHW-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO COCC[NH+]1CCN([C@@H](C)C#N)CC1 49811794 168165028 /nfs/dbraw/zinc/16/50/28/168165028.db2.gz QGFDFSMWGHPNHW-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO COCCOCCC[C@](C)([NH3+])C#N 45326168 168169301 /nfs/dbraw/zinc/16/93/01/168169301.db2.gz VXTKIWPNGMGZBH-VIFPVBQESA-N 1 1 186.255 0.671 10 30 ACEEMO COCCOCC[C@](C)([NH3+])C#N 45208447 168169351 /nfs/dbraw/zinc/16/93/51/168169351.db2.gz SKSCRGSYKZHKHM-QMMMGPOBSA-N 1 1 172.228 0.280 10 30 ACEEMO COCCOCC[NH2+]CCC#N 44426377 168169745 /nfs/dbraw/zinc/16/97/45/168169745.db2.gz AQIOKZYKBJQUBF-UHFFFAOYSA-N 1 1 172.228 0.153 10 30 ACEEMO COCCOCCC[C@@](C)([NH3+])C#N 45326167 168169797 /nfs/dbraw/zinc/16/97/97/168169797.db2.gz VXTKIWPNGMGZBH-SECBINFHSA-N 1 1 186.255 0.671 10 30 ACEEMO COCCOCC[C@@](C)([NH3+])C#N 45208446 168169927 /nfs/dbraw/zinc/16/99/27/168169927.db2.gz SKSCRGSYKZHKHM-MRVPVSSYSA-N 1 1 172.228 0.280 10 30 ACEEMO COCCSCC[C@@](C)([NH3+])C#N 45216285 168171228 /nfs/dbraw/zinc/17/12/28/168171228.db2.gz RRSAPEOHKRIEKC-MRVPVSSYSA-N 1 1 188.296 0.997 10 30 ACEEMO COCCSCC[C@](C)([NH3+])C#N 45216287 168171328 /nfs/dbraw/zinc/17/13/28/168171328.db2.gz RRSAPEOHKRIEKC-QMMMGPOBSA-N 1 1 188.296 0.997 10 30 ACEEMO COC[C@@H](C)[N@H+](C)CC=O 43803485 168181119 /nfs/dbraw/zinc/18/11/19/168181119.db2.gz KXSRYEWWFQTLCU-SSDOTTSWSA-N 1 1 145.202 0.152 10 30 ACEEMO COC[C@@H](C)[N@@H+](C)CC=O 43803485 168181122 /nfs/dbraw/zinc/18/11/22/168181122.db2.gz KXSRYEWWFQTLCU-SSDOTTSWSA-N 1 1 145.202 0.152 10 30 ACEEMO COC[C@@H](O)C[N@@H+](C)CCCC#N 42504503 168182402 /nfs/dbraw/zinc/18/24/02/168182402.db2.gz NIRLFLXDGOKQOJ-VIFPVBQESA-N 1 1 186.255 0.229 10 30 ACEEMO COC[C@@H](O)C[N@H+](C)[C@@H](C)CC#N 42505087 168182436 /nfs/dbraw/zinc/18/24/36/168182436.db2.gz RTZKJFZMRIDVLY-IUCAKERBSA-N 1 1 186.255 0.228 10 30 ACEEMO COC[C@@H](O)C[N@@H+](C)[C@@H](C)CC#N 42505087 168182437 /nfs/dbraw/zinc/18/24/37/168182437.db2.gz RTZKJFZMRIDVLY-IUCAKERBSA-N 1 1 186.255 0.228 10 30 ACEEMO COC[C@@H](O)C[N@H+](C)C[C@@H](C)C#N 42504765 168183400 /nfs/dbraw/zinc/18/34/00/168183400.db2.gz BCSRGBSCCFISPU-IUCAKERBSA-N 1 1 186.255 0.085 10 30 ACEEMO COC[C@@H](O)C[N@@H+](C)C[C@@H](C)C#N 42504765 168183402 /nfs/dbraw/zinc/18/34/02/168183402.db2.gz BCSRGBSCCFISPU-IUCAKERBSA-N 1 1 186.255 0.085 10 30 ACEEMO COC[C@H](C)[N@H+](C)CC=O 43803483 168188651 /nfs/dbraw/zinc/18/86/51/168188651.db2.gz KXSRYEWWFQTLCU-ZETCQYMHSA-N 1 1 145.202 0.152 10 30 ACEEMO COC[C@H](C)[N@@H+](C)CC=O 43803483 168188654 /nfs/dbraw/zinc/18/86/54/168188654.db2.gz KXSRYEWWFQTLCU-ZETCQYMHSA-N 1 1 145.202 0.152 10 30 ACEEMO COC[C@H](O)C[N@@H+](C)CCCC#N 42504506 168190733 /nfs/dbraw/zinc/19/07/33/168190733.db2.gz NIRLFLXDGOKQOJ-SECBINFHSA-N 1 1 186.255 0.229 10 30 ACEEMO CON=CC1=CCC[N@@H+](C)C1 256013693 168200678 /nfs/dbraw/zinc/20/06/78/168200678.db2.gz YMMXHEYLRHNXAB-UHFFFAOYSA-N 1 1 154.213 0.881 10 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NVCWRWUDZUIAGS-ZETCQYMHSA-N 1 1 185.271 0.996 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@@H](C)C1 43516123 168318117 /nfs/dbraw/zinc/31/81/17/168318117.db2.gz ZQFFWIIRNOOCBE-RQJHMYQMSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)C1CC1 43515953 168318127 /nfs/dbraw/zinc/31/81/27/168318127.db2.gz CFEZPQLYCDBHOP-YFKPBYRVSA-N 1 1 157.217 0.216 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCC[C@@H](C)C1 43515774 168318641 /nfs/dbraw/zinc/31/86/41/168318641.db2.gz BLEMYEBPNOUQGV-SFYZADRCSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@@H](C#N)C[NH2+]CCN1CCCC1 48299360 168319028 /nfs/dbraw/zinc/31/90/28/168319028.db2.gz RTFHPTNGCTUYRK-JTQLQIEISA-N 1 1 181.283 0.831 10 30 ACEEMO C[C@@H](C#N)C(=O)N[C@@H]1CCC[N@@H+](C)C1 44824049 168319053 /nfs/dbraw/zinc/31/90/53/168319053.db2.gz SUGCJCYNDQCXNP-DTWKUNHWSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@@H](C#N)C[NH+]1CCC(C(N)=O)CC1 36667806 168319070 /nfs/dbraw/zinc/31/90/70/168319070.db2.gz WEBYEQIVVRFEIW-QMMMGPOBSA-N 1 1 195.266 0.343 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)CCCCO 42456313 168319150 /nfs/dbraw/zinc/31/91/50/168319150.db2.gz BTWVSFOZFAHONP-VIFPVBQESA-N 1 1 170.256 0.850 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CCCC[C@@H]1CO 42207422 168319192 /nfs/dbraw/zinc/31/91/92/168319192.db2.gz VDKBNAKHRQDSCE-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)C[C@@H](C)C(N)=O 42460998 168319250 /nfs/dbraw/zinc/31/92/50/168319250.db2.gz PEDOXURIIOCIOQ-JGVFFNPUSA-N 1 1 183.255 0.199 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CCC[C@H](C(N)=O)C1 36984930 168319652 /nfs/dbraw/zinc/31/96/52/168319652.db2.gz WFIKVXNLISHQMR-IUCAKERBSA-N 1 1 195.266 0.343 10 30 ACEEMO C[C@@H](C#N)C[N@H+](C)CCO 31945906 168319689 /nfs/dbraw/zinc/31/96/89/168319689.db2.gz GKDIUYNECQOAGQ-ZETCQYMHSA-N 1 1 142.202 0.070 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)CCO 31945906 168319692 /nfs/dbraw/zinc/31/96/92/168319692.db2.gz GKDIUYNECQOAGQ-ZETCQYMHSA-N 1 1 142.202 0.070 10 30 ACEEMO C[C@@H](C#N)C(=O)NC[C@@H]1CCC[N@H+]1C 227770541 168319764 /nfs/dbraw/zinc/31/97/64/168319764.db2.gz KUFUMQXLMLRGEJ-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@@H](C#N)C(=O)N[C@H]1CCC[N@@H+](C)C1 44824051 168319801 /nfs/dbraw/zinc/31/98/01/168319801.db2.gz SUGCJCYNDQCXNP-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@@H](C#N)C[NH+]1CCC(CO)CC1 36677049 168319806 /nfs/dbraw/zinc/31/98/06/168319806.db2.gz NVZAZBXBJAZPHQ-VIFPVBQESA-N 1 1 182.267 0.850 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)CC(C)(C)O 42456355 168320097 /nfs/dbraw/zinc/32/00/97/168320097.db2.gz YFSADTIORZFVOI-QMMMGPOBSA-N 1 1 170.256 0.849 10 30 ACEEMO C[C@@H](C#N)CC(=O)N1CC[NH+](C)CC1 49811540 168320178 /nfs/dbraw/zinc/32/01/78/168320178.db2.gz IBSRGOOLVCOXGT-SECBINFHSA-N 1 1 195.266 0.310 10 30 ACEEMO C[C@@H](C#N)C[NH2+]CCN(C)C 36667770 168320805 /nfs/dbraw/zinc/32/08/05/168320805.db2.gz VTOQZURPQCVQSJ-QMMMGPOBSA-N 1 1 155.245 0.297 10 30 ACEEMO C[C@@H](C#N)CN1CCC(C[NH3+])CC1 44514496 168320855 /nfs/dbraw/zinc/32/08/55/168320855.db2.gz OVUZBGFSAVIHGY-VIFPVBQESA-N 1 1 181.283 0.817 10 30 ACEEMO C[C@@H](C#N)CN1CCC[N@@H+](C)CC1 36667536 168320889 /nfs/dbraw/zinc/32/08/89/168320889.db2.gz MWZGHEVBWFZJTP-JTQLQIEISA-N 1 1 181.283 0.784 10 30 ACEEMO C[C@@H](C#N)N1CC[N@H+]2CCC[C@H]2C1 251028841 168321305 /nfs/dbraw/zinc/32/13/05/168321305.db2.gz JIDSMBFUSLMSHC-UWVGGRQHSA-N 1 1 179.267 0.678 10 30 ACEEMO C[C@@H](C#N)CN[C@H]1CC[N@H+](C2CC2)C1 44722084 168321365 /nfs/dbraw/zinc/32/13/65/168321365.db2.gz SAJQPZBHURNTIY-UWVGGRQHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@H]1CCN(C2CC2)C1 44722084 168321368 /nfs/dbraw/zinc/32/13/68/168321368.db2.gz SAJQPZBHURNTIY-UWVGGRQHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)CN[C@H]1CC[N@@H+](C)C1 42546699 168321407 /nfs/dbraw/zinc/32/14/07/168321407.db2.gz DIEBCFUJKAHIRQ-IUCAKERBSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@H]1CCN(C)C1 42546699 168321408 /nfs/dbraw/zinc/32/14/08/168321408.db2.gz DIEBCFUJKAHIRQ-IUCAKERBSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)CNC[C@H]1CC[N@@H+](C)C1 37484967 168321589 /nfs/dbraw/zinc/32/15/89/168321589.db2.gz ICPJNTASBOTGLY-VHSXEESVSA-N 1 1 181.283 0.687 10 30 ACEEMO C[C@@H](C#N)CN[C@@H]1CC[N@@H+](C)C1 42546693 168321619 /nfs/dbraw/zinc/32/16/19/168321619.db2.gz DIEBCFUJKAHIRQ-DTWKUNHWSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@@H]1CCN(C)C1 42546693 168321622 /nfs/dbraw/zinc/32/16/22/168321622.db2.gz DIEBCFUJKAHIRQ-DTWKUNHWSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)CN[C@@H]1CC[N@H+](C2CC2)C1 44722077 168321678 /nfs/dbraw/zinc/32/16/78/168321678.db2.gz SAJQPZBHURNTIY-VHSXEESVSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@@H]1CCN(C2CC2)C1 44722077 168321680 /nfs/dbraw/zinc/32/16/80/168321680.db2.gz SAJQPZBHURNTIY-VHSXEESVSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@H]1CCCNC1=O 50396071 168322027 /nfs/dbraw/zinc/32/20/27/168322027.db2.gz YKSSFRPRQVBRRD-YUMQZZPRSA-N 1 1 181.239 0.014 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@@H]1CCCNC1=O 84526185 168322036 /nfs/dbraw/zinc/32/20/36/168322036.db2.gz YKSSFRPRQVBRRD-JGVFFNPUSA-N 1 1 181.239 0.014 10 30 ACEEMO C[C@@H](C#N)CN[C@H]1C[NH+]2CCC1CC2 36985017 168322072 /nfs/dbraw/zinc/32/20/72/168322072.db2.gz DZTJFTJPIICTHF-ONGXEEELSA-N 1 1 193.294 0.830 10 30 ACEEMO C[C@@H](C#N)CNC[C@@H]1CC[N@@H+](C)C1 37484965 168322749 /nfs/dbraw/zinc/32/27/49/168322749.db2.gz ICPJNTASBOTGLY-UWVGGRQHSA-N 1 1 181.283 0.687 10 30 ACEEMO C[C@@H](C#N)C[NH2+][C@H](C)C(=O)N(C)C 42570674 168322776 /nfs/dbraw/zinc/32/27/76/168322776.db2.gz YSXMITAOYCISDB-JGVFFNPUSA-N 1 1 183.255 0.212 10 30 ACEEMO C[C@@H](C#N)CN[C@@H]1C[NH+]2CCC1CC2 36985015 168322914 /nfs/dbraw/zinc/32/29/14/168322914.db2.gz DZTJFTJPIICTHF-GXSJLCMTSA-N 1 1 193.294 0.830 10 30 ACEEMO C[C@@H](C#N)NC[C@@H]1CC[N@@H+](C)C1 43514981 168323149 /nfs/dbraw/zinc/32/31/49/168323149.db2.gz GJUVVMZKZWKLSD-IUCAKERBSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)NC[C@H]1CCCC[N@H+]1C 44562858 168323202 /nfs/dbraw/zinc/32/32/02/168323202.db2.gz SJLMKQLFBKRGPB-VHSXEESVSA-N 1 1 181.283 0.972 10 30 ACEEMO C[C@@H](C#N)N[C@H]1CC[N@H+](C2CC2)C1 44721177 168323289 /nfs/dbraw/zinc/32/32/89/168323289.db2.gz FWGPAZXRMKVDIL-IUCAKERBSA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H](C#N)NC[C@H]1CCC[N@@H+](C)C1 44536178 168323375 /nfs/dbraw/zinc/32/33/75/168323375.db2.gz URJPLGQQUPJVHU-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@@H](C#N)NCCC[NH+]1CCOCC1 43514807 168323622 /nfs/dbraw/zinc/32/36/22/168323622.db2.gz IECPBLMUDBRQDW-JTQLQIEISA-N 1 1 197.282 0.210 10 30 ACEEMO C[C@@H](C#N)NC[C@@H]1CCC[N@@H+](C)C1 44536174 168323655 /nfs/dbraw/zinc/32/36/55/168323655.db2.gz URJPLGQQUPJVHU-UWVGGRQHSA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@@H](C#N)N[C@@H]1CC[N@@H+](C)C1 43515370 168323739 /nfs/dbraw/zinc/32/37/39/168323739.db2.gz SJMKQSLNXXQIFG-JGVFFNPUSA-N 1 1 153.229 0.192 10 30 ACEEMO C[C@@H](C#N)NC[C@@H]1CC[N@H+](C2CC2)C1 43515072 168323789 /nfs/dbraw/zinc/32/37/89/168323789.db2.gz IZTAUBWXHJIQQJ-UWVGGRQHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)NC[C@@H]1CCCC[N@H+]1C 44562856 168323798 /nfs/dbraw/zinc/32/37/98/168323798.db2.gz SJLMKQLFBKRGPB-UWVGGRQHSA-N 1 1 181.283 0.972 10 30 ACEEMO C[C@@H](C#N)N[C@@H]1CC[N@H+](C2CC2)C1 44721171 168323820 /nfs/dbraw/zinc/32/38/20/168323820.db2.gz FWGPAZXRMKVDIL-DTWKUNHWSA-N 1 1 179.267 0.725 10 30 ACEEMO C[C@@H](C#N)NCCc1[nH+]ccn1C 45134309 168324027 /nfs/dbraw/zinc/32/40/27/168324027.db2.gz HIWMCXIDQNZCJE-QMMMGPOBSA-N 1 1 178.239 0.464 10 30 ACEEMO C[C@@H](C#N)NC[C@H]1CC[N@@H+](C)C1 43514983 168324184 /nfs/dbraw/zinc/32/41/84/168324184.db2.gz GJUVVMZKZWKLSD-DTWKUNHWSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@@H](C#N)NC[C@H]1CC[N@H+](C2CC2)C1 43515074 168324247 /nfs/dbraw/zinc/32/42/47/168324247.db2.gz IZTAUBWXHJIQQJ-VHSXEESVSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](C#N)N[C@H]1CC[N@@H+](C)C1 43515372 168324544 /nfs/dbraw/zinc/32/45/44/168324544.db2.gz SJMKQSLNXXQIFG-YUMQZZPRSA-N 1 1 153.229 0.192 10 30 ACEEMO C[C@@H](CC#N)[N@H+](C)CCO 37899316 168331344 /nfs/dbraw/zinc/33/13/44/168331344.db2.gz FNMMZWZMIOUBAY-ZETCQYMHSA-N 1 1 142.202 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/nfs/dbraw/zinc/33/31/85/168333185.db2.gz KLLKSUWRZPGOLJ-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H](CC#N)N[C@H]1C[NH+]2CCC1CC2 37871315 168333200 /nfs/dbraw/zinc/33/32/00/168333200.db2.gz BFUHQZYNERQFKT-ONGXEEELSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CCC[C@H](C(N)=O)C1 48246478 168333495 /nfs/dbraw/zinc/33/34/95/168333495.db2.gz VDAQGIWCXXXUTJ-IUCAKERBSA-N 1 1 195.266 0.486 10 30 ACEEMO C[C@@H](CC#N)NC(=O)[C@@H]1CSC[NH2+]1 50392224 168333518 /nfs/dbraw/zinc/33/35/18/168333518.db2.gz IJSXIJIDBNSHRU-BQBZGAKWSA-N 1 1 199.279 0.067 10 30 ACEEMO C[C@@H](CC#N)[NH2+][C@@H]1CCCNC1=O 50396146 168333693 /nfs/dbraw/zinc/33/36/93/168333693.db2.gz BVOFHWFMDPDZCM-JGVFFNPUSA-N 1 1 181.239 0.157 10 30 ACEEMO C[C@@H](CC#N)[N@H+](CCO)C1CC1 42479334 168333701 /nfs/dbraw/zinc/33/37/01/168333701.db2.gz FYYCMCHGPFRVGV-QMMMGPOBSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H](CC#N)[N@@H+](CCO)C1CC1 42479334 168333703 /nfs/dbraw/zinc/33/37/03/168333703.db2.gz FYYCMCHGPFRVGV-QMMMGPOBSA-N 1 1 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N#CCN1CC[N@H+]2CCCC[C@@H]2C1 146670463 169096964 /nfs/dbraw/zinc/09/69/64/169096964.db2.gz QHPWYGNSRPFGCF-SNVBAGLBSA-N 1 1 179.267 0.680 10 30 ACEEMO N#CCN1CC[N@H+]2CCCC[C@H]2C1 39114190 169097674 /nfs/dbraw/zinc/09/76/74/169097674.db2.gz QHPWYGNSRPFGCF-JTQLQIEISA-N 1 1 179.267 0.680 10 30 ACEEMO N#CCNC[C@@H]1CC[N@H+](C2CC2)C1 37904789 169098058 /nfs/dbraw/zinc/09/80/58/169098058.db2.gz JHUNPQQYZAUCCL-VIFPVBQESA-N 1 1 179.267 0.584 10 30 ACEEMO N#CCN[C@H]1CC[N@H+]2CCCC[C@@H]12 49565445 169098082 /nfs/dbraw/zinc/09/80/82/169098082.db2.gz KEFZAPLNNVVQLY-UWVGGRQHSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@@H]1CC[N@H+]2CCCC[C@@H]12 49565446 169098132 /nfs/dbraw/zinc/09/81/32/169098132.db2.gz KEFZAPLNNVVQLY-ZJUUUORDSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@H]1CC[N@H+](C2CC2)C1 44722863 169098156 /nfs/dbraw/zinc/09/81/56/169098156.db2.gz IPKWOIGFLCLZPS-QMMMGPOBSA-N 1 1 165.240 0.336 10 30 ACEEMO N#CCNC[C@H]1CC[N@H+](C2CC2)C1 37904788 169098242 /nfs/dbraw/zinc/09/82/42/169098242.db2.gz 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PUDYQYQBQIYGBK-UHFFFAOYSA-N 1 1 158.164 0.795 10 30 ACEEMO N#CN=CNc1c[nH]c[nH+]1 34060377 169105787 /nfs/dbraw/zinc/10/57/87/169105787.db2.gz NONSGAOFENSAQO-UHFFFAOYSA-N 1 1 135.130 0.140 10 30 ACEEMO N#CCc1nnc(C2([NH3+])CC2)o1 83339764 169106464 /nfs/dbraw/zinc/10/64/64/169106464.db2.gz VTYXVAUZQQPUHN-UHFFFAOYSA-N 1 1 164.168 0.083 10 30 ACEEMO N#C[C@@H]1CCCCC[C@@H]1[NH2+]CC(N)=O 54824472 169107625 /nfs/dbraw/zinc/10/76/25/169107625.db2.gz ZHVLFZBFGQPPFP-IUCAKERBSA-N 1 1 195.266 0.534 10 30 ACEEMO N#C[C@@H]1CCCCC[C@H]1[NH2+]CC(N)=O 54824470 169108148 /nfs/dbraw/zinc/10/81/48/169108148.db2.gz ZHVLFZBFGQPPFP-DTWKUNHWSA-N 1 1 195.266 0.534 10 30 ACEEMO N#C[C@@H]1CC[N@H+]2CCC[C@@H]12 95922351 169108512 /nfs/dbraw/zinc/10/85/12/169108512.db2.gz VXFRTMYKRBUMDD-YUMQZZPRSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@@H]1CCCC[C@@H]1[NH2+]CC(N)=O 54824465 169108556 /nfs/dbraw/zinc/10/85/56/169108556.db2.gz HLRCMLDQJWPGHP-YUMQZZPRSA-N 1 1 181.239 0.144 10 30 ACEEMO N#C[C@@H]1CCCC[C@H]1[NH2+]CC(N)=O 54824466 169108625 /nfs/dbraw/zinc/10/86/25/169108625.db2.gz HLRCMLDQJWPGHP-JGVFFNPUSA-N 1 1 181.239 0.144 10 30 ACEEMO N#C[C@@H]1CC[N@H+]2CCC[C@H]12 95922350 169108968 /nfs/dbraw/zinc/10/89/68/169108968.db2.gz VXFRTMYKRBUMDD-JGVFFNPUSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@@]1([NH3+])CCOC2(CCC2)C1 82402901 169109523 /nfs/dbraw/zinc/10/95/23/169109523.db2.gz YGXPRSGRFOPXGR-MRVPVSSYSA-N 1 1 166.224 0.941 10 30 ACEEMO N#C[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21 24258458 169109906 /nfs/dbraw/zinc/10/99/06/169109906.db2.gz YVJNNEITXBTHSZ-FXQIFTODSA-N 1 1 136.198 0.898 10 30 ACEEMO N#C[C@@H]1C[C@H]2CCC[N@H+]2C1 18425978 169110001 /nfs/dbraw/zinc/11/00/01/169110001.db2.gz ZOGQXAHMVWWWNY-JGVFFNPUSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@@]1([NH3+])CCOC2(CC2)C1 82407674 169110059 /nfs/dbraw/zinc/11/00/59/169110059.db2.gz BPRFVDLHLPHOCD-SSDOTTSWSA-N 1 1 152.197 0.550 10 30 ACEEMO N#C[C@@]1([NH3+])CCOC2(CCOCC2)C1 82385764 169110503 /nfs/dbraw/zinc/11/05/03/169110503.db2.gz HZSLFWSSSZJBLJ-SECBINFHSA-N 1 1 196.250 0.567 10 30 ACEEMO N#C[C@@H]1[NH2+]C[C@@H]2CCC[C@H]21 98091414 169110766 /nfs/dbraw/zinc/11/07/66/169110766.db2.gz YVJNNEITXBTHSZ-RNJXMRFFSA-N 1 1 136.198 0.898 10 30 ACEEMO N#C[C@@]1([NH3+])C[C@@H]2C=C[C@H]1C2 32213456 169110805 /nfs/dbraw/zinc/11/08/05/169110805.db2.gz WBMPOETZDIKABD-CSMHCCOUSA-N 1 1 134.182 0.803 10 30 ACEEMO N#C[C@H]1CCCC[C@@H]1[NH2+]CC(N)=O 54824467 169111384 /nfs/dbraw/zinc/11/13/84/169111384.db2.gz HLRCMLDQJWPGHP-SFYZADRCSA-N 1 1 181.239 0.144 10 30 ACEEMO N#C[C@H]1CCCC[C@H]1[NH2+]CC(N)=O 54824468 169112124 /nfs/dbraw/zinc/11/21/24/169112124.db2.gz HLRCMLDQJWPGHP-HTQZYQBOSA-N 1 1 181.239 0.144 10 30 ACEEMO N#C[C@H]1CCCCC[C@H]1[NH2+]CC(N)=O 54824469 169112347 /nfs/dbraw/zinc/11/23/47/169112347.db2.gz ZHVLFZBFGQPPFP-RKDXNWHRSA-N 1 1 195.266 0.534 10 30 ACEEMO N#C[C@H]1CC[N@H+]2CCC[C@@H]12 24260256 169112433 /nfs/dbraw/zinc/11/24/33/169112433.db2.gz VXFRTMYKRBUMDD-SFYZADRCSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@H]1CCCCC[C@@H]1[NH2+]CC(N)=O 54824471 169112437 /nfs/dbraw/zinc/11/24/37/169112437.db2.gz ZHVLFZBFGQPPFP-BDAKNGLRSA-N 1 1 195.266 0.534 10 30 ACEEMO N#C[C@H]1CC[N@H+]2CCC[C@H]12 95922352 169112470 /nfs/dbraw/zinc/11/24/70/169112470.db2.gz VXFRTMYKRBUMDD-HTQZYQBOSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@]1([NH3+])CCOC2(CCOCC2)C1 82385763 169112822 /nfs/dbraw/zinc/11/28/22/169112822.db2.gz HZSLFWSSSZJBLJ-VIFPVBQESA-N 1 1 196.250 0.567 10 30 ACEEMO N#C[C@]1([NH3+])CCOC2(CCC2)C1 82402900 169112944 /nfs/dbraw/zinc/11/29/44/169112944.db2.gz YGXPRSGRFOPXGR-QMMMGPOBSA-N 1 1 166.224 0.941 10 30 ACEEMO N#C[C@]1([NH3+])CCOC2(CC2)C1 82407673 169113095 /nfs/dbraw/zinc/11/30/95/169113095.db2.gz BPRFVDLHLPHOCD-ZETCQYMHSA-N 1 1 152.197 0.550 10 30 ACEEMO N#C[C@H]1[NH2+]C[C@@H]2CCC[C@H]12 24258462 169113356 /nfs/dbraw/zinc/11/33/56/169113356.db2.gz YVJNNEITXBTHSZ-BIIVOSGPSA-N 1 1 136.198 0.898 10 30 ACEEMO N#C[C@H]1C[C@H]2CCC[N@H+]2C1 18425979 169113397 /nfs/dbraw/zinc/11/33/97/169113397.db2.gz ZOGQXAHMVWWWNY-HTQZYQBOSA-N 1 1 136.198 0.994 10 30 ACEEMO N#C[C@H]1C[C@@H]2CCC[N@H+]2C1 18425977 169113566 /nfs/dbraw/zinc/11/35/66/169113566.db2.gz ZOGQXAHMVWWWNY-SFYZADRCSA-N 1 1 136.198 0.994 10 30 ACEEMO N#Cc1c(OC2CC2)ccnc1C[NH3+] 95723164 169115676 /nfs/dbraw/zinc/11/56/76/169115676.db2.gz DXNYSNNWLMCIGC-UHFFFAOYSA-N 1 1 189.218 0.953 10 30 ACEEMO N#Cc1cc(F)cc([C@H]([NH3+])CN)c1 72200119 169116526 /nfs/dbraw/zinc/11/65/26/169116526.db2.gz LFQQYDRVZMIBHC-SECBINFHSA-N 1 1 179.198 0.656 10 30 ACEEMO N#Cc1cc(F)cc([C@@H]([NH3+])CN)c1 72200120 169117095 /nfs/dbraw/zinc/11/70/95/169117095.db2.gz LFQQYDRVZMIBHC-VIFPVBQESA-N 1 1 179.198 0.656 10 30 ACEEMO N#Cc1cc(OC2CC2)cnc1C[NH3+] 95726905 169118857 /nfs/dbraw/zinc/11/88/57/169118857.db2.gz WHKVTUIVFKNOGT-UHFFFAOYSA-N 1 1 189.218 0.953 10 30 ACEEMO N#Cc1ccc(C[NH3+])c(O)c1 39059257 169121978 /nfs/dbraw/zinc/12/19/78/169121978.db2.gz PDIOPLFORSDMFL-UHFFFAOYSA-N 1 1 148.165 0.723 10 30 ACEEMO N#Cc1ccc(C[N@H+]2CC[C@H](O)C2)o1 128157294 169122109 /nfs/dbraw/zinc/12/21/09/169122109.db2.gz PBSKDHLZFZKZRU-QMMMGPOBSA-N 1 1 192.218 0.718 10 30 ACEEMO N#Cc1ccc(C[N@@H+]2CC[C@H](O)C2)o1 128157294 169122112 /nfs/dbraw/zinc/12/21/12/169122112.db2.gz PBSKDHLZFZKZRU-QMMMGPOBSA-N 1 1 192.218 0.718 10 30 ACEEMO N#Cc1ccc2c(CC[NH3+])n[nH]c2c1 82392300 169123325 /nfs/dbraw/zinc/12/33/25/169123325.db2.gz NZGHLJHGKWFHDP-UHFFFAOYSA-N 1 1 186.218 0.936 10 30 ACEEMO N#Cc1cccc([C@@H]([NH3+])CO)c1O 72197391 169123837 /nfs/dbraw/zinc/12/38/37/169123837.db2.gz SESCLKHPWNWVIS-QMMMGPOBSA-N 1 1 178.191 0.256 10 30 ACEEMO N#Cc1cccc([C@@H]([NH3+])C(N)=O)c1 37941154 169123844 /nfs/dbraw/zinc/12/38/44/169123844.db2.gz BLLCAPZDNWMTRD-MRVPVSSYSA-N 1 1 175.191 0.043 10 30 ACEEMO N#Cc1cccc(O)c1C[NH3+] 95725141 169124058 /nfs/dbraw/zinc/12/40/58/169124058.db2.gz XMNXUGTZMIDMQX-UHFFFAOYSA-N 1 1 148.165 0.723 10 30 ACEEMO N#Cc1cccc([C@H]([NH3+])C(N)=O)c1 37941153 169124063 /nfs/dbraw/zinc/12/40/63/169124063.db2.gz BLLCAPZDNWMTRD-QMMMGPOBSA-N 1 1 175.191 0.043 10 30 ACEEMO N#Cc1cccc([C@H]([NH3+])CO)c1O 72197390 169124110 /nfs/dbraw/zinc/12/41/10/169124110.db2.gz SESCLKHPWNWVIS-MRVPVSSYSA-N 1 1 178.191 0.256 10 30 ACEEMO N#Cc1cccc([C@@H]([NH3+])CN)c1 72199984 169124165 /nfs/dbraw/zinc/12/41/65/169124165.db2.gz LBRHESGWUZBAIW-VIFPVBQESA-N 1 1 161.208 0.517 10 30 ACEEMO N#Cc1cccc([C@H]([NH3+])CN)c1 72199983 169124424 /nfs/dbraw/zinc/12/44/24/169124424.db2.gz LBRHESGWUZBAIW-SECBINFHSA-N 1 1 161.208 0.517 10 30 ACEEMO N#Cc1cccc(C[NH3+])c1O 95712532 169124618 /nfs/dbraw/zinc/12/46/18/169124618.db2.gz MAHWLLWJQYTPIW-UHFFFAOYSA-N 1 1 148.165 0.723 10 30 ACEEMO N#Cc1cccc2nc(C[NH3+])nn12 82750270 169125445 /nfs/dbraw/zinc/12/54/45/169125445.db2.gz CWUJHZDWYHGQNV-UHFFFAOYSA-N 1 1 173.179 0.060 10 30 ACEEMO N#Cc1ccn2nc(C[NH3+])nc2c1 82750024 169126519 /nfs/dbraw/zinc/12/65/19/169126519.db2.gz FYOBSEFETMVJSE-UHFFFAOYSA-N 1 1 173.179 0.060 10 30 ACEEMO N#Cc1cccn2nc(C[NH3+])nc12 82749902 169126776 /nfs/dbraw/zinc/12/67/76/169126776.db2.gz HEIXLSZNYGYQSR-UHFFFAOYSA-N 1 1 173.179 0.060 10 30 ACEEMO [NH2+]=C(NO)Nc1ccc2c[nH]nc2c1 28007825 169132965 /nfs/dbraw/zinc/13/29/65/169132965.db2.gz ZHHSMJNCUSZLJI-UHFFFAOYSA-N 1 1 191.194 0.488 10 30 ACEEMO [NH2+]=C(NO)Nc1ccc2cn[nH]c2c1 28007825 169132966 /nfs/dbraw/zinc/13/29/66/169132966.db2.gz ZHHSMJNCUSZLJI-UHFFFAOYSA-N 1 1 191.194 0.488 10 30 ACEEMO [NH2+]=C(NO)Nc1ccc(F)cc1 13558690 169133313 /nfs/dbraw/zinc/13/33/13/169133313.db2.gz IVFJUPFFVGHRSI-UHFFFAOYSA-N 1 1 169.159 0.751 10 30 ACEEMO N[NH+]=C(N)c1cccc2c1OCCO2 42038663 169134126 /nfs/dbraw/zinc/13/41/26/169134126.db2.gz PRLJDAPZJWTUFL-UHFFFAOYSA-N 1 1 193.206 0.037 10 30 ACEEMO N[NH+]=C1N[C@H]2CCC[C@@H]2S1 40174161 169134130 /nfs/dbraw/zinc/13/41/30/169134130.db2.gz CYCQVRMWNBXESK-WHFBIAKZSA-N 1 1 157.242 0.474 10 30 ACEEMO N[NH+]=C(NC1CC1)c1cccnc1 42036595 169134304 /nfs/dbraw/zinc/13/43/04/169134304.db2.gz OMRMDTDAXGHCLB-UHFFFAOYSA-N 1 1 176.223 0.454 10 30 ACEEMO N[NH+]=C(N)c1cc2c(s1)CCC2 42038504 169134504 /nfs/dbraw/zinc/13/45/04/169134504.db2.gz HAXVKJONDKDMGZ-UHFFFAOYSA-N 1 1 181.264 0.816 10 30 ACEEMO N[NH+]=C1N[C@H]2CCC[C@H]2S1 40174157 169134514 /nfs/dbraw/zinc/13/45/14/169134514.db2.gz CYCQVRMWNBXESK-CRCLSJGQSA-N 1 1 157.242 0.474 10 30 ACEEMO N[NH+]=C(N)c1ccsc1 48735753 169135210 /nfs/dbraw/zinc/13/52/10/169135210.db2.gz HVBHOVBDHLAGKX-UHFFFAOYSA-N 1 1 141.199 0.327 10 30 ACEEMO N[NH+]=C1N[C@@H]2CCC[C@H]2S1 40174155 169135284 /nfs/dbraw/zinc/13/52/84/169135284.db2.gz CYCQVRMWNBXESK-RFZPGFLSSA-N 1 1 157.242 0.474 10 30 ACEEMO N[NH+]=C1N[C@@H]2CCC[C@@H]2S1 40174159 169135418 /nfs/dbraw/zinc/13/54/18/169135418.db2.gz CYCQVRMWNBXESK-UHNVWZDZSA-N 1 1 157.242 0.474 10 30 ACEEMO NC(=O)C[NH2+]CC#Cc1ccccc1 51814078 169151763 /nfs/dbraw/zinc/15/17/63/169151763.db2.gz OKBMWQVDLFXMBA-UHFFFAOYSA-N 1 1 188.230 0.113 10 30 ACEEMO NC(=S)NN=C1CC[N@H+]2CCC[C@H]12 252888873 169166632 /nfs/dbraw/zinc/16/66/32/169166632.db2.gz BRZBUMUCZBPCAW-SSDOTTSWSA-N 1 1 198.295 0.044 10 30 ACEEMO NC(=S)NN=C1CC[N@H+]2CCC[C@@H]12 252888874 169166912 /nfs/dbraw/zinc/16/69/12/169166912.db2.gz BRZBUMUCZBPCAW-ZETCQYMHSA-N 1 1 198.295 0.044 10 30 ACEEMO N#CC[C@@H]([NH3+])c1cccnc1 71495357 169100299 /nfs/dbraw/zinc/10/02/99/169100299.db2.gz AXAZMLXFARRYNL-MRVPVSSYSA-N 1 1 147.181 0.995 10 30 ACEEMO [NH3+]Cc1nnc(CCS)o1 83339702 169233077 /nfs/dbraw/zinc/23/30/77/169233077.db2.gz FZRAMNNOKRMRQC-UHFFFAOYSA-N 1 1 159.214 0.001 10 30 ACEEMO [NH3+][C@@H](C=O)c1ccccc1 80588655 169243753 /nfs/dbraw/zinc/24/37/53/169243753.db2.gz PCRFFXYXNNSCDH-QMMMGPOBSA-N 1 1 135.166 0.885 10 30 ACEEMO [NH3+][C@@H](CCS)C(=O)OC1CCC1 50929330 169244846 /nfs/dbraw/zinc/24/48/46/169244846.db2.gz SLARTFIOBYIESP-ZETCQYMHSA-N 1 1 189.280 0.729 10 30 ACEEMO [NH3+][C@@H](CS)c1nnc(C2CC2)o1 83341059 169246285 /nfs/dbraw/zinc/24/62/85/169246285.db2.gz OWGNBQYSYBKYCW-YFKPBYRVSA-N 1 1 185.252 0.877 10 30 ACEEMO [NH3+][C@@H](CS)C(=O)OC1CCCC1 48632266 169246492 /nfs/dbraw/zinc/24/64/92/169246492.db2.gz GFJRJKPBRZZCCQ-ZETCQYMHSA-N 1 1 189.280 0.729 10 30 ACEEMO [NH3+][C@H](C=O)c1ccccc1 59902454 169264190 /nfs/dbraw/zinc/26/41/90/169264190.db2.gz PCRFFXYXNNSCDH-MRVPVSSYSA-N 1 1 135.166 0.885 10 30 ACEEMO [NH3+][C@H](CCS)C(=O)OC1CCC1 50929328 169265423 /nfs/dbraw/zinc/26/54/23/169265423.db2.gz SLARTFIOBYIESP-SSDOTTSWSA-N 1 1 189.280 0.729 10 30 ACEEMO [NH3+][C@H](CS)C(=O)OC1CCCC1 48632265 169268504 /nfs/dbraw/zinc/26/85/04/169268504.db2.gz GFJRJKPBRZZCCQ-SSDOTTSWSA-N 1 1 189.280 0.729 10 30 ACEEMO Nc1cc(F)cc2c1CC[NH2+][C@@H]2C=O 75743843 169286230 /nfs/dbraw/zinc/28/62/30/169286230.db2.gz IMVQBBTZIPNOSH-SNVBAGLBSA-N 1 1 194.209 0.794 10 30 ACEEMO Nc1cc(F)cc2c1CC[NH2+][C@H]2C=O 75743841 169286669 /nfs/dbraw/zinc/28/66/69/169286669.db2.gz IMVQBBTZIPNOSH-JTQLQIEISA-N 1 1 194.209 0.794 10 30 ACEEMO Nc1ccc2c(c1)[C@@H](C=O)[NH2+]CC2 75750810 169294475 /nfs/dbraw/zinc/29/44/75/169294475.db2.gz FNSYEPCAODFEJI-SNVBAGLBSA-N 1 1 176.219 0.655 10 30 ACEEMO Nc1ccc2c(c1)[C@H](C=O)[NH2+]CC2 75750808 169295125 /nfs/dbraw/zinc/29/51/25/169295125.db2.gz FNSYEPCAODFEJI-JTQLQIEISA-N 1 1 176.219 0.655 10 30 ACEEMO O=C(C[NH+]1CCCC1)Nc1nc[nH]n1 39894834 169313040 /nfs/dbraw/zinc/31/30/40/169313040.db2.gz MCEFCZTVIGIQPP-UHFFFAOYSA-N 1 1 195.226 0.489 10 30 ACEEMO O/N=C1/CC[N@H+]2CCC[C@@H]12 32627807 169314298 /nfs/dbraw/zinc/31/42/98/169314298.db2.gz OMGXBVANAPFLSZ-VQKCLUMFSA-N 1 1 140.186 0.685 10 30 ACEEMO O=C(NO)[C@@H]1Cc2ccccc2C[NH2+]1 13472506 169329816 /nfs/dbraw/zinc/32/98/16/169329816.db2.gz IAGAVMMBKLNEPN-VIFPVBQESA-N 1 1 192.218 0.206 10 30 ACEEMO O=C(NO)[C@H]1Cc2ccccc2C[NH2+]1 13472507 169331584 /nfs/dbraw/zinc/33/15/84/169331584.db2.gz IAGAVMMBKLNEPN-SECBINFHSA-N 1 1 192.218 0.206 10 30 ACEEMO O=C1C=CC2=[NH+]CNC2=C1 100175379 169366892 /nfs/dbraw/zinc/36/68/92/169366892.db2.gz HDBHSTMPUSRGJI-UHFFFAOYSA-N 1 1 134.138 0.011 10 30 ACEEMO O=C1CC[N@H+]2CCCC2C1=O 100284571 169373951 /nfs/dbraw/zinc/37/39/51/169373951.db2.gz KXKCYBCRDUIESW-UHFFFAOYSA-N 1 1 153.181 0.825 10 30 ACEEMO O=CC[N@H+]1C[C@H]2CC[C@@H]1C2 18619014 169396370 /nfs/dbraw/zinc/39/63/70/169396370.db2.gz CBDBUXIHBABOPT-JGVFFNPUSA-N 1 1 139.198 0.670 10 30 ACEEMO O=C[C@H]1[NH2+]CCc2c(O)ccc(O)c21 75799173 169401541 /nfs/dbraw/zinc/40/15/41/169401541.db2.gz JAHGANWTXBRTSH-SSDOTTSWSA-N 1 1 193.202 0.484 10 30 ACEEMO C=CC[C@@]([NH3+])(C=C)C(=O)OC 144032529 344023869 /nfs/dbraw/zinc/02/38/69/344023869.db2.gz XNPGEFPQHFWENW-QMMMGPOBSA-N 1 1 155.197 0.619 10 30 ACEEMO N#CCCC[NH2+]CCC#N 1854427 171003796 /nfs/dbraw/zinc/00/37/96/171003796.db2.gz MQFCAEFMKAECPE-UHFFFAOYSA-N 1 1 137.186 0.793 10 30 ACEEMO C#CCCN(C)C1CC[NH2+]CC1 36300565 171022393 /nfs/dbraw/zinc/02/23/93/171022393.db2.gz UZPOCYNBBCTMPM-UHFFFAOYSA-N 1 1 166.268 0.694 10 30 ACEEMO [NH3+]C/C(=N\O)c1ccccc1 12357093 171024993 /nfs/dbraw/zinc/02/49/93/171024993.db2.gz DUUBUZSEBKJTJH-CSKARUKUSA-N 1 1 150.181 0.824 10 30 ACEEMO N#CCCCNCCC[NH3+] 13513422 171027352 /nfs/dbraw/zinc/02/73/52/171027352.db2.gz FDWCISPMLWVANL-UHFFFAOYSA-N 1 1 141.218 0.229 10 30 ACEEMO C[C@@H]1CNC(=C2C=CC(=O)C=C2)[NH2+]1 16123867 171030386 /nfs/dbraw/zinc/03/03/86/171030386.db2.gz PZYPQHXKPDIMMX-SSDOTTSWSA-N 1 1 176.219 0.474 10 30 ACEEMO C[C@H]1CNC(=C2C=CC(=O)C=C2)[NH2+]1 16123870 171030415 /nfs/dbraw/zinc/03/04/15/171030415.db2.gz PZYPQHXKPDIMMX-ZETCQYMHSA-N 1 1 176.219 0.474 10 30 ACEEMO N#CCC[N@H+]1CCC[C@@H](C(N)=O)C1 19513299 171034890 /nfs/dbraw/zinc/03/48/90/171034890.db2.gz BVKSVJRFHQMKDY-MRVPVSSYSA-N 1 1 181.239 0.097 10 30 ACEEMO N#CCC[N@@H+]1CCC[C@@H](C(N)=O)C1 19513299 171034892 /nfs/dbraw/zinc/03/48/92/171034892.db2.gz BVKSVJRFHQMKDY-MRVPVSSYSA-N 1 1 181.239 0.097 10 30 ACEEMO N#CCC[N@H+]1CCC[C@H](C(N)=O)C1 19513301 171035346 /nfs/dbraw/zinc/03/53/46/171035346.db2.gz BVKSVJRFHQMKDY-QMMMGPOBSA-N 1 1 181.239 0.097 10 30 ACEEMO N#CCC[N@@H+]1CCC[C@H](C(N)=O)C1 19513301 171035348 /nfs/dbraw/zinc/03/53/48/171035348.db2.gz BVKSVJRFHQMKDY-QMMMGPOBSA-N 1 1 181.239 0.097 10 30 ACEEMO C#CCC[N@@H+](C)CCC#N 19834210 171035657 /nfs/dbraw/zinc/03/56/57/171035657.db2.gz PCZJPNDTOAWDDD-UHFFFAOYSA-N 1 1 136.198 0.855 10 30 ACEEMO C#CCC[N@H+](C)CCC#N 19834210 171035658 /nfs/dbraw/zinc/03/56/58/171035658.db2.gz PCZJPNDTOAWDDD-UHFFFAOYSA-N 1 1 136.198 0.855 10 30 ACEEMO N#CCCN[C@@H]1C[NH+]2CCC1CC2 20361587 171038600 /nfs/dbraw/zinc/03/86/00/171038600.db2.gz NJTYVSGWMSHVTM-SNVBAGLBSA-N 1 1 179.267 0.584 10 30 ACEEMO N#CCCN[C@H]1C[NH+]2CCC1CC2 20361588 171038645 /nfs/dbraw/zinc/03/86/45/171038645.db2.gz NJTYVSGWMSHVTM-JTQLQIEISA-N 1 1 179.267 0.584 10 30 ACEEMO CN1CCC([N@@H+](C)C[C@H]2CO2)CC1 22221620 171041626 /nfs/dbraw/zinc/04/16/26/171041626.db2.gz YCSYFDHTYQTYAO-JTQLQIEISA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@H]1CO1)C1CC[NH+](C)CC1 22221620 171041628 /nfs/dbraw/zinc/04/16/28/171041628.db2.gz YCSYFDHTYQTYAO-JTQLQIEISA-N 1 1 184.283 0.411 10 30 ACEEMO CN1CCC([N@@H+](C)C[C@@H]2CO2)CC1 22221618 171042141 /nfs/dbraw/zinc/04/21/41/171042141.db2.gz YCSYFDHTYQTYAO-SNVBAGLBSA-N 1 1 184.283 0.411 10 30 ACEEMO CN(C[C@@H]1CO1)C1CC[NH+](C)CC1 22221618 171042142 /nfs/dbraw/zinc/04/21/42/171042142.db2.gz YCSYFDHTYQTYAO-SNVBAGLBSA-N 1 1 184.283 0.411 10 30 ACEEMO C=CCOC(=O)[C@@H]([NH3+])CC=C 39057842 171045680 /nfs/dbraw/zinc/04/56/80/171045680.db2.gz DQYNYUUIXDVJEX-ZETCQYMHSA-N 1 1 155.197 0.619 10 30 ACEEMO C=C=CC(=O)C1=CCC[N@H+](C)C1 27651998 171046805 /nfs/dbraw/zinc/04/68/05/171046805.db2.gz BBMUMNIMUSBUKX-UHFFFAOYSA-N 1 1 163.220 0.841 10 30 ACEEMO N#CC12CC[NH+](CC1)C2 34624042 171056421 /nfs/dbraw/zinc/05/64/21/171056421.db2.gz KRWYBTQGXVMLBR-UHFFFAOYSA-N 1 1 122.171 0.606 10 30 ACEEMO N#CCC[N@H+]1CC[C@H](CCO)C1 75557022 171067225 /nfs/dbraw/zinc/06/72/25/171067225.db2.gz ZDWMHCQTUJLHCG-SECBINFHSA-N 1 1 168.240 0.604 10 30 ACEEMO N#CCC[N@@H+]1CC[C@H](CCO)C1 75557022 171067227 /nfs/dbraw/zinc/06/72/27/171067227.db2.gz ZDWMHCQTUJLHCG-SECBINFHSA-N 1 1 168.240 0.604 10 30 ACEEMO N#CCC[N@H+]1CC[C@@H](CCO)C1 75557018 171067378 /nfs/dbraw/zinc/06/73/78/171067378.db2.gz ZDWMHCQTUJLHCG-VIFPVBQESA-N 1 1 168.240 0.604 10 30 ACEEMO N#CCC[N@@H+]1CC[C@@H](CCO)C1 75557018 171067379 /nfs/dbraw/zinc/06/73/79/171067379.db2.gz ZDWMHCQTUJLHCG-VIFPVBQESA-N 1 1 168.240 0.604 10 30 ACEEMO CC(=O)/C=C/C#C[NH+](C)C 39068768 171072838 /nfs/dbraw/zinc/07/28/38/171072838.db2.gz SKJMQOURKHAEIG-GQCTYLIASA-N 1 1 137.182 0.654 10 30 ACEEMO C[N@H+]1CCC2=C(C1)C(=O)CC2 39111493 171075348 /nfs/dbraw/zinc/07/53/48/171075348.db2.gz KVBFEBRZLRBNRX-UHFFFAOYSA-N 1 1 151.209 0.981 10 30 ACEEMO C[N@H+]1CCC2=C(CCC2=O)C1 39111494 171075448 /nfs/dbraw/zinc/07/54/48/171075448.db2.gz ACHSUALTDOHYSU-UHFFFAOYSA-N 1 1 151.209 0.981 10 30 ACEEMO N#Cc1ccc([C@H]([NH3+])CN)cc1 39135666 171076760 /nfs/dbraw/zinc/07/67/60/171076760.db2.gz GNWGFLWLFFVTRP-SECBINFHSA-N 1 1 161.208 0.517 10 30 ACEEMO N#Cc1c(N)[nH+]cc2c1NCC2 39135573 171076908 /nfs/dbraw/zinc/07/69/08/171076908.db2.gz ZHHJDWKOHYTTFB-UHFFFAOYSA-N 1 1 160.180 0.503 10 30 ACEEMO N#Cc1ccc([C@@H]([NH3+])CN)cc1 39135667 171077079 /nfs/dbraw/zinc/07/70/79/171077079.db2.gz GNWGFLWLFFVTRP-VIFPVBQESA-N 1 1 161.208 0.517 10 30 ACEEMO C#CCOC(=O)N1CC[NH+](C)CC1 39114350 171084276 /nfs/dbraw/zinc/08/42/76/171084276.db2.gz AVIYNDLEMJZVLE-UHFFFAOYSA-N 1 1 182.223 0.004 10 30 ACEEMO C#CC[N@@H+]1[C@@H](C)COC[C@H]1C 39136770 171084657 /nfs/dbraw/zinc/08/46/57/171084657.db2.gz OGTIBHJHAXJJSR-DTORHVGOSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[N@H+]1[C@@H](C)COC[C@H]1C 39136770 171084658 /nfs/dbraw/zinc/08/46/58/171084658.db2.gz OGTIBHJHAXJJSR-DTORHVGOSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[NH+]1[C@H](C)COC[C@H]1C 39136772 171084932 /nfs/dbraw/zinc/08/49/32/171084932.db2.gz OGTIBHJHAXJJSR-RKDXNWHRSA-N 1 1 153.225 0.729 10 30 ACEEMO COc1ccc(OC)c(C(N)=[NH+]N)c1 42013657 171085143 /nfs/dbraw/zinc/08/51/43/171085143.db2.gz RTQWWHZWCZNJPY-UHFFFAOYSA-N 1 1 195.222 0.283 10 30 ACEEMO C#CC[NH+]1[C@@H](C)COC[C@@H]1C 39136771 171085258 /nfs/dbraw/zinc/08/52/58/171085258.db2.gz OGTIBHJHAXJJSR-IUCAKERBSA-N 1 1 153.225 0.729 10 30 ACEEMO CC1(C)COCC[N@@H+]1C[C@H]1CO1 42462034 171085470 /nfs/dbraw/zinc/08/54/70/171085470.db2.gz QQXLBCANFRSMHC-QMMMGPOBSA-N 1 1 171.240 0.496 10 30 ACEEMO CC1(C)COCC[N@H+]1C[C@H]1CO1 42462034 171085471 /nfs/dbraw/zinc/08/54/71/171085471.db2.gz QQXLBCANFRSMHC-QMMMGPOBSA-N 1 1 171.240 0.496 10 30 ACEEMO CC1(C)COCC[N@@H+]1C[C@@H]1CO1 42462032 171085714 /nfs/dbraw/zinc/08/57/14/171085714.db2.gz QQXLBCANFRSMHC-MRVPVSSYSA-N 1 1 171.240 0.496 10 30 ACEEMO CC1(C)COCC[N@H+]1C[C@@H]1CO1 42462032 171085717 /nfs/dbraw/zinc/08/57/17/171085717.db2.gz QQXLBCANFRSMHC-MRVPVSSYSA-N 1 1 171.240 0.496 10 30 ACEEMO C[N@@H+]1CCc2[nH]c(=O)c(C#N)cc2C1 43404460 171087675 /nfs/dbraw/zinc/08/76/75/171087675.db2.gz PHGPAQRESWMPGI-UHFFFAOYSA-N 1 1 189.218 0.234 10 30 ACEEMO C[N@H+]1CCc2[nH]c(=O)c(C#N)cc2C1 43404460 171087677 /nfs/dbraw/zinc/08/76/77/171087677.db2.gz PHGPAQRESWMPGI-UHFFFAOYSA-N 1 1 189.218 0.234 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1CNCC#N 44562650 171090510 /nfs/dbraw/zinc/09/05/10/171090510.db2.gz PWYJZRZETRFNJK-SECBINFHSA-N 1 1 167.256 0.584 10 30 ACEEMO 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VWAJEGTVLRYXKL-UWVGGRQHSA-N 1 1 179.267 0.726 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@H](CCO)C1 51916566 171098094 /nfs/dbraw/zinc/09/80/94/171098094.db2.gz AXELRIZQPXOBGT-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C#CCC[N@H+]1CCNC[C@@H]1C 54371975 171099283 /nfs/dbraw/zinc/09/92/83/171099283.db2.gz UTXHANZAEIPLIN-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCC[N@@H+]1CCNC[C@@H]1C 54371975 171099284 /nfs/dbraw/zinc/09/92/84/171099284.db2.gz UTXHANZAEIPLIN-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO CC1(C)COCC[N@@H+]1CC[C@H](N)C#N 62437313 171102615 /nfs/dbraw/zinc/10/26/15/171102615.db2.gz RXRPXOYFTJJENL-VIFPVBQESA-N 1 1 197.282 0.338 10 30 ACEEMO CC1(C)COCC[N@H+]1CC[C@H](N)C#N 62437313 171102619 /nfs/dbraw/zinc/10/26/19/171102619.db2.gz RXRPXOYFTJJENL-VIFPVBQESA-N 1 1 197.282 0.338 10 30 ACEEMO CC1(C)COCC[N@@H+]1CC[C@@H](N)C#N 62437315 171103080 /nfs/dbraw/zinc/10/30/80/171103080.db2.gz RXRPXOYFTJJENL-SECBINFHSA-N 1 1 197.282 0.338 10 30 ACEEMO CC1(C)COCC[N@H+]1CC[C@@H](N)C#N 62437315 171103081 /nfs/dbraw/zinc/10/30/81/171103081.db2.gz RXRPXOYFTJJENL-SECBINFHSA-N 1 1 197.282 0.338 10 30 ACEEMO CCC#CC[C@@H]([NH3+])C(=O)OCC 90412077 171105728 /nfs/dbraw/zinc/10/57/28/171105728.db2.gz NZHKRCAFAYHRIG-MRVPVSSYSA-N 1 1 169.224 0.680 10 30 ACEEMO CCC#CC[C@H]([NH3+])C(=O)OCC 90412075 171106002 /nfs/dbraw/zinc/10/60/02/171106002.db2.gz NZHKRCAFAYHRIG-QMMMGPOBSA-N 1 1 169.224 0.680 10 30 ACEEMO N#Cc1c(F)cc([C@H]([NH3+])CN)cc1F 72200503 171109170 /nfs/dbraw/zinc/10/91/70/171109170.db2.gz YMUBTEXUVJNFPN-SECBINFHSA-N 1 1 197.188 0.795 10 30 ACEEMO N#Cc1c(F)cc([C@@H]([NH3+])CN)cc1F 72200504 171109267 /nfs/dbraw/zinc/10/92/67/171109267.db2.gz YMUBTEXUVJNFPN-VIFPVBQESA-N 1 1 197.188 0.795 10 30 ACEEMO N#Cc1ccc([C@@H]([NH3+])CN)cc1F 72200122 171109500 /nfs/dbraw/zinc/10/95/00/171109500.db2.gz KTHFXYCNSNKQBO-VIFPVBQESA-N 1 1 179.198 0.656 10 30 ACEEMO N#Cc1ccc([C@H]([NH3+])CN)cc1F 72200121 171109595 /nfs/dbraw/zinc/10/95/95/171109595.db2.gz KTHFXYCNSNKQBO-SECBINFHSA-N 1 1 179.198 0.656 10 30 ACEEMO C[N@@H+]1CCc2c(oc(N)c2C#N)C1 76194595 171116630 /nfs/dbraw/zinc/11/66/30/171116630.db2.gz MMPNYHMIUYPERN-UHFFFAOYSA-N 1 1 177.207 0.721 10 30 ACEEMO C[N@H+]1CCc2c(oc(N)c2C#N)C1 76194595 171116634 /nfs/dbraw/zinc/11/66/34/171116634.db2.gz MMPNYHMIUYPERN-UHFFFAOYSA-N 1 1 177.207 0.721 10 30 ACEEMO C#CCCN1CCC[C@H](C[NH2+]C)C1 40600061 171120939 /nfs/dbraw/zinc/12/09/39/171120939.db2.gz TVTVXYJRFQVEJY-LLVKDONJSA-N 1 1 180.295 0.941 10 30 ACEEMO C#CCCN1CCC[C@@H](C[NH2+]C)C1 40600059 171121099 /nfs/dbraw/zinc/12/10/99/171121099.db2.gz TVTVXYJRFQVEJY-NSHDSACASA-N 1 1 180.295 0.941 10 30 ACEEMO N#Cc1ccc2nc(CC[NH3+])[nH]c2c1 45238572 171122811 /nfs/dbraw/zinc/12/28/11/171122811.db2.gz QWJIEYFYJVDCSP-UHFFFAOYSA-N 1 1 186.218 0.936 10 30 ACEEMO CC#Cc1nnc([C@@H]([NH3+])CS)o1 83340838 171131183 /nfs/dbraw/zinc/13/11/83/171131183.db2.gz RYGGJBMALPTAAH-YFKPBYRVSA-N 1 1 183.236 0.371 10 30 ACEEMO C#CCN1[C@H]2CC[C@@H]1CC([NH3+])C2 40750097 171135535 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N#CCCCNC(=O)[C@H]1CSC[NH2+]1 54138589 171170224 /nfs/dbraw/zinc/17/02/24/171170224.db2.gz PMYIRJCHVLRBJA-SSDOTTSWSA-N 1 1 199.279 0.069 10 30 ACEEMO C#CCN1[C@H]2CCC[C@@H]1CC([NH3+])C2 54602113 171173792 /nfs/dbraw/zinc/17/37/92/171173792.db2.gz ACKHFOZTMVWXLO-FGWVZKOKSA-N 1 1 178.279 0.964 10 30 ACEEMO CCC#CC[C@@H]([NH3+])C(=O)OC 38282150 171174032 /nfs/dbraw/zinc/17/40/32/171174032.db2.gz ITQNFRZMMSCCAR-SSDOTTSWSA-N 1 1 155.197 0.290 10 30 ACEEMO CCC#CC[C@H]([NH3+])C(=O)OC 38282149 171174264 /nfs/dbraw/zinc/17/42/64/171174264.db2.gz ITQNFRZMMSCCAR-ZETCQYMHSA-N 1 1 155.197 0.290 10 30 ACEEMO N#Cc1ccc2nc(C[NH3+])nn2c1 82750142 171175009 /nfs/dbraw/zinc/17/50/09/171175009.db2.gz LTWFISFQDZHULS-UHFFFAOYSA-N 1 1 173.179 0.060 10 30 ACEEMO C[N@H+]1CCc2c(cnn2CC#N)C1 82807727 171175458 /nfs/dbraw/zinc/17/54/58/171175458.db2.gz BXWXMHZVUGMRBX-UHFFFAOYSA-N 1 1 176.223 0.395 10 30 ACEEMO C=C(C)OC(=O)[C@H](C)[NH3+] 39072711 171175540 /nfs/dbraw/zinc/17/55/40/171175540.db2.gz CAUKIRQOIFOZIK-YFKPBYRVSA-N 1 1 129.159 0.410 10 30 ACEEMO C=C[C@@](C)([NH3+])C(=O)OC 39072715 171175666 /nfs/dbraw/zinc/17/56/66/171175666.db2.gz UNFACILPSYDMCT-ZCFIWIBFSA-N 1 1 129.159 0.063 10 30 ACEEMO C#C[C@@H](C)[N@@H+](CC)CCO 39078904 171175733 /nfs/dbraw/zinc/17/57/33/171175733.db2.gz CUBQAONOTJJASA-MRVPVSSYSA-N 1 1 141.214 0.322 10 30 ACEEMO C[N@H+]1CCc2c(cnn2CCC#N)C1 82807742 171175857 /nfs/dbraw/zinc/17/58/57/171175857.db2.gz KMTULKQZHOMLOS-UHFFFAOYSA-N 1 1 190.250 0.785 10 30 ACEEMO C#CC[N@H+]1CCOCC1(C)C 39080429 171175910 /nfs/dbraw/zinc/17/59/10/171175910.db2.gz FRULHPNGWZSCNQ-UHFFFAOYSA-N 1 1 153.225 0.730 10 30 ACEEMO C#CC[N@@H+]1CCOCC1(C)C 39080429 171175914 /nfs/dbraw/zinc/17/59/14/171175914.db2.gz FRULHPNGWZSCNQ-UHFFFAOYSA-N 1 1 153.225 0.730 10 30 ACEEMO [NH3+]C1(c2nnc(CCS)o2)CC1 83341064 171180720 /nfs/dbraw/zinc/18/07/20/171180720.db2.gz CHOOZVCKNMFALG-UHFFFAOYSA-N 1 1 185.252 0.490 10 30 ACEEMO CC#Cc1nnc([C@@H]([NH3+])CC)o1 83339790 171180764 /nfs/dbraw/zinc/18/07/64/171180764.db2.gz PLRRCQTZJIPRMA-LURJTMIESA-N 1 1 165.196 0.851 10 30 ACEEMO CC#Cc1nnc(C2([NH3+])CC2)o1 83339756 171180895 /nfs/dbraw/zinc/18/08/95/171180895.db2.gz PCBXQFGDQYFTJR-UHFFFAOYSA-N 1 1 163.180 0.389 10 30 ACEEMO CC#Cc1nnc([C@H]([NH3+])CC)o1 83339791 171181169 /nfs/dbraw/zinc/18/11/69/171181169.db2.gz PLRRCQTZJIPRMA-ZCFIWIBFSA-N 1 1 165.196 0.851 10 30 ACEEMO N#Cc1ncccc1C[NH2+]CCO 61657401 171184880 /nfs/dbraw/zinc/18/48/80/171184880.db2.gz VYPJOMTYNVNSQW-UHFFFAOYSA-N 1 1 177.207 0.035 10 30 ACEEMO CC#CC[C@@H]([NH3+])C(=O)OCC 39136904 171188635 /nfs/dbraw/zinc/18/86/35/171188635.db2.gz GZXCWYFHZTZYBN-SSDOTTSWSA-N 1 1 155.197 0.290 10 30 ACEEMO C#CC[NH+]1C[C@@H](C)O[C@H](C)C1 39136775 171188745 /nfs/dbraw/zinc/18/87/45/171188745.db2.gz MIZZHIJHLUWAGH-RKDXNWHRSA-N 1 1 153.225 0.729 10 30 ACEEMO CC#CC[C@H]([NH3+])C(=O)OCC 39136905 171188829 /nfs/dbraw/zinc/18/88/29/171188829.db2.gz GZXCWYFHZTZYBN-ZETCQYMHSA-N 1 1 155.197 0.290 10 30 ACEEMO C#CC[NH+]1C[C@H](C)O[C@@H](C)C1 39136774 171189020 /nfs/dbraw/zinc/18/90/20/171189020.db2.gz MIZZHIJHLUWAGH-IUCAKERBSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@H]1CO 42222047 171189263 /nfs/dbraw/zinc/18/92/63/171189263.db2.gz BOCPKNYINBEMCP-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C#CC[N@@H+]1CC[C@H](C)C1 42011981 171189332 /nfs/dbraw/zinc/18/93/32/171189332.db2.gz QXFNQILKENQPEV-QMMMGPOBSA-N 1 1 123.199 0.961 10 30 ACEEMO C#CC[N@@H+]1CCO[C@H]2CCC[C@@H]21 42293064 171189613 /nfs/dbraw/zinc/18/96/13/171189613.db2.gz RHVOBUFIJJQLIT-UWVGGRQHSA-N 1 1 165.236 0.873 10 30 ACEEMO C#CC[N@H+]1CCO[C@H]2CCC[C@@H]21 42293064 171189615 /nfs/dbraw/zinc/18/96/15/171189615.db2.gz RHVOBUFIJJQLIT-UWVGGRQHSA-N 1 1 165.236 0.873 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H](C)C1 42011979 171189688 /nfs/dbraw/zinc/18/96/88/171189688.db2.gz QXFNQILKENQPEV-MRVPVSSYSA-N 1 1 123.199 0.961 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@@H]1CO 42222046 171189712 /nfs/dbraw/zinc/18/97/12/171189712.db2.gz BOCPKNYINBEMCP-SECBINFHSA-N 1 1 153.225 0.466 10 30 ACEEMO C#CC[N@H+]1CCOC[C@@H]1C 41654525 171189751 /nfs/dbraw/zinc/18/97/51/171189751.db2.gz MHGFOSFOXACEJI-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO C#CC[N@@H+]1CCOC[C@@H]1C 41654525 171189754 /nfs/dbraw/zinc/18/97/54/171189754.db2.gz MHGFOSFOXACEJI-QMMMGPOBSA-N 1 1 139.198 0.340 10 30 ACEEMO C#CCN1CCC[C@H](C[NH3+])C1 44529454 171190319 /nfs/dbraw/zinc/19/03/19/171190319.db2.gz BGJOAINJPVNNQJ-SECBINFHSA-N 1 1 152.241 0.290 10 30 ACEEMO C#CCN1CCC[C@@H](C[NH3+])C1 44529456 171190408 /nfs/dbraw/zinc/19/04/08/171190408.db2.gz BGJOAINJPVNNQJ-VIFPVBQESA-N 1 1 152.241 0.290 10 30 ACEEMO C#CCC[N@H+]1CCCC[C@H]1CN 44557445 171190560 /nfs/dbraw/zinc/19/05/60/171190560.db2.gz HJFXFBSTGFWMOE-JTQLQIEISA-N 1 1 166.268 0.823 10 30 ACEEMO C#CCC[N@@H+]1CCCC[C@H]1CN 44557445 171190561 /nfs/dbraw/zinc/19/05/61/171190561.db2.gz HJFXFBSTGFWMOE-JTQLQIEISA-N 1 1 166.268 0.823 10 30 ACEEMO C#CCC[N@H+]1CCCC[C@@H]1CN 44557443 171190592 /nfs/dbraw/zinc/19/05/92/171190592.db2.gz HJFXFBSTGFWMOE-SNVBAGLBSA-N 1 1 166.268 0.823 10 30 ACEEMO C#CCC[N@@H+]1CCCC[C@@H]1CN 44557443 171190595 /nfs/dbraw/zinc/19/05/95/171190595.db2.gz HJFXFBSTGFWMOE-SNVBAGLBSA-N 1 1 166.268 0.823 10 30 ACEEMO C#CC[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 49712833 171192276 /nfs/dbraw/zinc/19/22/76/171192276.db2.gz HXOPLYLAYAVJLO-BDAKNGLRSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN1CC[C@H]([NH3+])[C@H](C)C1 49712833 171192279 /nfs/dbraw/zinc/19/22/79/171192279.db2.gz HXOPLYLAYAVJLO-BDAKNGLRSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 49712843 171192289 /nfs/dbraw/zinc/19/22/89/171192289.db2.gz JVWJOAZLPGRJEE-RKDXNWHRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCN1CC[C@@H]([NH3+])C[C@H]1C 49712843 171192290 /nfs/dbraw/zinc/19/22/90/171192290.db2.gz JVWJOAZLPGRJEE-RKDXNWHRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](C[NH3+])C1 50247370 171192295 /nfs/dbraw/zinc/19/22/95/171192295.db2.gz FNIHOIGYGLOAPB-VIFPVBQESA-N 1 1 152.241 0.290 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 49712846 171192304 /nfs/dbraw/zinc/19/23/04/171192304.db2.gz JVWJOAZLPGRJEE-IUCAKERBSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCN1CC[C@H]([NH3+])C[C@@H]1C 49712846 171192305 /nfs/dbraw/zinc/19/23/05/171192305.db2.gz JVWJOAZLPGRJEE-IUCAKERBSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H](CO)C1 49832391 171192333 /nfs/dbraw/zinc/19/23/33/171192333.db2.gz HHHYJLXKMWUVBP-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 49712845 171192413 /nfs/dbraw/zinc/19/24/13/171192413.db2.gz JVWJOAZLPGRJEE-BDAKNGLRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCN1CC[C@H]([NH3+])C[C@H]1C 49712845 171192415 /nfs/dbraw/zinc/19/24/15/171192415.db2.gz JVWJOAZLPGRJEE-BDAKNGLRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 49712844 171192438 /nfs/dbraw/zinc/19/24/38/171192438.db2.gz JVWJOAZLPGRJEE-DTWKUNHWSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCN1CC[C@@H]([NH3+])C[C@@H]1C 49712844 171192439 /nfs/dbraw/zinc/19/24/39/171192439.db2.gz JVWJOAZLPGRJEE-DTWKUNHWSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CC[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 49712834 171192463 /nfs/dbraw/zinc/19/24/63/171192463.db2.gz HXOPLYLAYAVJLO-IUCAKERBSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN1CC[C@H]([NH3+])[C@@H](C)C1 49712834 171192464 /nfs/dbraw/zinc/19/24/64/171192464.db2.gz HXOPLYLAYAVJLO-IUCAKERBSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@@H](O)C1 49832388 171192505 /nfs/dbraw/zinc/19/25/05/171192505.db2.gz COPOEXSJMXLVNY-SECBINFHSA-N 1 1 153.225 0.466 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](C[NH3+])C1 50247368 171192565 /nfs/dbraw/zinc/19/25/65/171192565.db2.gz FNIHOIGYGLOAPB-SECBINFHSA-N 1 1 152.241 0.290 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@H](CO)C1 49832390 171192715 /nfs/dbraw/zinc/19/27/15/171192715.db2.gz HHHYJLXKMWUVBP-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C#CCC[N@@H+]1CCC[C@H](O)C1 49832387 171192960 /nfs/dbraw/zinc/19/29/60/171192960.db2.gz COPOEXSJMXLVNY-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C#CCC[N@@H+](CCC)CCO 49832412 171192962 /nfs/dbraw/zinc/19/29/62/171192962.db2.gz GBACBDQSFGQKLD-UHFFFAOYSA-N 1 1 155.241 0.714 10 30 ACEEMO CC#CCNCC[NH+](C)C 51663065 171193147 /nfs/dbraw/zinc/19/31/47/171193147.db2.gz LSMJQXHWWRWYMB-UHFFFAOYSA-N 1 1 140.230 0.161 10 30 ACEEMO CC#CCN[C@@H]1CC[N@@H+](C2CC2)C1 51663677 171193340 /nfs/dbraw/zinc/19/33/40/171193340.db2.gz ZUWWVMOEIJVRRG-SNVBAGLBSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCN[C@@H]1CC[N@H+](C2CC2)C1 51663677 171193341 /nfs/dbraw/zinc/19/33/41/171193341.db2.gz ZUWWVMOEIJVRRG-SNVBAGLBSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CC[NH2+]Cc1ccnc(C)n1 51663342 171193362 /nfs/dbraw/zinc/19/33/62/171193362.db2.gz JSMRUNVWSABRTE-UHFFFAOYSA-N 1 1 175.235 0.898 10 30 ACEEMO CC#CCN[C@@H]1CC[N@H+](C)C1 51663450 171193372 /nfs/dbraw/zinc/19/33/72/171193372.db2.gz UMHDMVYATHFVDF-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO CC#CCN[C@@H]1CC[N@@H+](C)C1 51663450 171193374 /nfs/dbraw/zinc/19/33/74/171193374.db2.gz UMHDMVYATHFVDF-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO CC#CCNC[C@@H]1CC[N@@H+](C)C1 51663263 171193402 /nfs/dbraw/zinc/19/34/02/171193402.db2.gz RBOXVDKASFPXPL-JTQLQIEISA-N 1 1 166.268 0.551 10 30 ACEEMO CC#CCN[C@H]1CC[N@@H+](C2CC2)C1 51663679 171193539 /nfs/dbraw/zinc/19/35/39/171193539.db2.gz ZUWWVMOEIJVRRG-JTQLQIEISA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCN[C@H]1CC[N@H+](C2CC2)C1 51663679 171193542 /nfs/dbraw/zinc/19/35/42/171193542.db2.gz ZUWWVMOEIJVRRG-JTQLQIEISA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCNC[C@H]1CC[N@@H+](C)C1 51663265 171193876 /nfs/dbraw/zinc/19/38/76/171193876.db2.gz RBOXVDKASFPXPL-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H](CCO)C1 51916565 171194596 /nfs/dbraw/zinc/19/45/96/171194596.db2.gz AXELRIZQPXOBGT-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO C#CCC[N@H+]1CCNC[C@H]1C 54371973 171195384 /nfs/dbraw/zinc/19/53/84/171195384.db2.gz UTXHANZAEIPLIN-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCC[N@@H+]1CCNC[C@H]1C 54371973 171195386 /nfs/dbraw/zinc/19/53/86/171195386.db2.gz UTXHANZAEIPLIN-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO CC#CC[NH2+]Cc1cnc(C)cn1 61321017 171197151 /nfs/dbraw/zinc/19/71/51/171197151.db2.gz BNKCNMBRSFBEPX-UHFFFAOYSA-N 1 1 175.235 0.898 10 30 ACEEMO C#CCC[NH+]1CCC(=O)CC1 19472099 171211215 /nfs/dbraw/zinc/21/12/15/171211215.db2.gz VRDLYWSNRQLHHZ-UHFFFAOYSA-N 1 1 151.209 0.675 10 30 ACEEMO CC#CCOc1noc2c1C[NH2+]CC2 25967283 171212001 /nfs/dbraw/zinc/21/20/01/171212001.db2.gz XESMHKVSVMMBDK-UHFFFAOYSA-N 1 1 192.218 0.722 10 30 ACEEMO C=CCOC(=O)[C@@H](C)[NH3+] 34199684 171212790 /nfs/dbraw/zinc/21/27/90/171212790.db2.gz LJNLJIGRKBHXCT-RXMQYKEDSA-N 1 1 129.159 0.063 10 30 ACEEMO C=CC[N@H+](C)C[C@H](C)CO 149188128 344062983 /nfs/dbraw/zinc/06/29/83/344062983.db2.gz MUBMVLKYALYKDG-QMMMGPOBSA-N 1 1 143.230 0.733 10 30 ACEEMO C[C@@H]1OC(C[NH+](C)C)=CC1=O 196062284 171218850 /nfs/dbraw/zinc/21/88/50/171218850.db2.gz DHZVKDSJDZHVKS-LURJTMIESA-N 1 1 155.197 0.420 10 30 ACEEMO N#Cc1c(N)[nH+]cc2c1NCCC2 75564573 171219581 /nfs/dbraw/zinc/21/95/81/171219581.db2.gz WRXYOMOXTUCWLQ-UHFFFAOYSA-N 1 1 174.207 0.894 10 30 ACEEMO CC#Cc1nnc([C@H](C)[NH3+])o1 83339540 171223301 /nfs/dbraw/zinc/22/33/01/171223301.db2.gz UEZNFKQFVPLDJZ-YFKPBYRVSA-N 1 1 151.169 0.461 10 30 ACEEMO S[C@H]1[C@@H](S)[NH+]2CCN1CC2 90741979 171224627 /nfs/dbraw/zinc/22/46/27/171224627.db2.gz PHTDWDSCSMAJQD-OLQVQODUSA-N 1 1 176.310 0.129 10 30 ACEEMO S[C@H]1[C@@H](S)N2CC[NH+]1CC2 90741979 171224629 /nfs/dbraw/zinc/22/46/29/171224629.db2.gz PHTDWDSCSMAJQD-OLQVQODUSA-N 1 1 176.310 0.129 10 30 ACEEMO [NH3+]C1C(=O)C=C[C@H]2O[C@@H]12 95922148 171224884 /nfs/dbraw/zinc/22/48/84/171224884.db2.gz YBXSIUIOOKHWOT-INEUFUBQSA-N 1 1 125.127 0.052 10 30 ACEEMO S[C@H]1[C@H](S)[NH+]2CCN1CC2 200035199 171225280 /nfs/dbraw/zinc/22/52/80/171225280.db2.gz PHTDWDSCSMAJQD-WDSKDSINSA-N 1 1 176.310 0.129 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@@H+](C[C@](C)(N)C#N)C1 158173985 344120618 /nfs/dbraw/zinc/12/06/18/344120618.db2.gz QGWWCZZQFPZLRC-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@@H]1C[C@H](NCC#N)CC[N@H+]1C 158162899 344120850 /nfs/dbraw/zinc/12/08/50/344120850.db2.gz XTRQJRDPJHBBGL-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1C[C@@H](NCC#N)CC[N@H+]1C 158163171 344120659 /nfs/dbraw/zinc/12/06/59/344120659.db2.gz XTRQJRDPJHBBGL-BDAKNGLRSA-N 1 1 167.256 0.582 10 30 ACEEMO O=CC[C@@]1(O)CC[N@H+]2CCC[C@H]2C1 159419766 344144605 /nfs/dbraw/zinc/14/46/05/344144605.db2.gz IKNQKPDMJYBPDD-UWVGGRQHSA-N 1 1 183.251 0.565 10 30 ACEEMO O=CC[C@]1(O)CC[N@H+]2CCC[C@H]2C1 159419488 344144608 /nfs/dbraw/zinc/14/46/08/344144608.db2.gz IKNQKPDMJYBPDD-VHSXEESVSA-N 1 1 183.251 0.565 10 30 ACEEMO C[C@H]1CN(C2=CC(=O)CC2)CC[N@@H+]1C 160241873 344160682 /nfs/dbraw/zinc/16/06/82/344160682.db2.gz DMJFWWBGBKZDOO-VIFPVBQESA-N 1 1 194.278 0.869 10 30 ACEEMO C[C@H]1CN(C2=CC(=O)CC2)CC[N@H+]1C 160241873 344160683 /nfs/dbraw/zinc/16/06/83/344160683.db2.gz DMJFWWBGBKZDOO-VIFPVBQESA-N 1 1 194.278 0.869 10 30 ACEEMO C[C@@H]1CN(C2=CC(=O)CC2)CC[N@@H+]1C 160241750 344160716 /nfs/dbraw/zinc/16/07/16/344160716.db2.gz DMJFWWBGBKZDOO-SECBINFHSA-N 1 1 194.278 0.869 10 30 ACEEMO C[C@@H]1CN(C2=CC(=O)CC2)CC[N@H+]1C 160241750 344160717 /nfs/dbraw/zinc/16/07/17/344160717.db2.gz DMJFWWBGBKZDOO-SECBINFHSA-N 1 1 194.278 0.869 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc(N(C)C)no1 161911291 344200463 /nfs/dbraw/zinc/20/04/63/344200463.db2.gz IOFDXKMWTFUMMY-LURJTMIESA-N 1 1 180.211 0.159 10 30 ACEEMO CC#CCN[C@H]1CC[N@H+](C)C[C@@H]1C 161997311 344202167 /nfs/dbraw/zinc/20/21/67/344202167.db2.gz DMTSTMBYCRVXJF-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO CC#CCN[C@H]1CC[N@@H+](C)C[C@@H]1C 161997311 344202168 /nfs/dbraw/zinc/20/21/68/344202168.db2.gz DMTSTMBYCRVXJF-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO CC#CCN[C@@H]1C[C@H](C)[N@H+](C)C1 162016627 344202200 /nfs/dbraw/zinc/20/22/00/344202200.db2.gz QVZKLSUHKZSMLA-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H]([NH2+]C)c1cnns1 163787476 344230280 /nfs/dbraw/zinc/23/02/80/344230280.db2.gz KGNDSCBJJQWGAO-YFKPBYRVSA-N 1 1 153.210 0.432 10 30 ACEEMO N[NH+]=C(N)Nc1cc(F)ccc1F 164581824 344247222 /nfs/dbraw/zinc/24/72/22/344247222.db2.gz LWOBPZKAWNSCGG-UHFFFAOYSA-N 1 1 186.165 0.565 10 30 ACEEMO C#C[C@H](C)Nc1cc(N)[nH+]cn1 165116254 344258568 /nfs/dbraw/zinc/25/85/68/344258568.db2.gz FWXABOZYIJEUCN-LURJTMIESA-N 1 1 162.196 0.492 10 30 ACEEMO CC#CCNc1cc(N)[nH+]cn1 165112818 344258579 /nfs/dbraw/zinc/25/85/79/344258579.db2.gz VUBARRBXMZNNFZ-UHFFFAOYSA-N 1 1 162.196 0.494 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@H](C)[N@H+](C)C1 166410166 344281317 /nfs/dbraw/zinc/28/13/17/344281317.db2.gz WEIDEDNCDOEOTA-GUBZILKMSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@H](C)[N@@H+](C)C1 166410166 344281318 /nfs/dbraw/zinc/28/13/18/344281318.db2.gz WEIDEDNCDOEOTA-GUBZILKMSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@H]1CCC[NH2+]CC1 166506065 344283780 /nfs/dbraw/zinc/28/37/80/344283780.db2.gz SMRYHLLVDIUXLI-UWVGGRQHSA-N 1 1 166.268 0.740 10 30 ACEEMO CC#CCN1CC[C@@H](C)[C@H](C[NH3+])C1 167670193 344311193 /nfs/dbraw/zinc/31/11/93/344311193.db2.gz JBUPOSBTLUFPNK-GHMZBOCLSA-N 1 1 180.295 0.926 10 30 ACEEMO CC#CC[NH2+]Cc1ccncn1 167688203 344311704 /nfs/dbraw/zinc/31/17/04/344311704.db2.gz OZNYDZMPKJWCAL-UHFFFAOYSA-N 1 1 161.208 0.590 10 30 ACEEMO C[C@H]1CN(C(=O)[C@H](C)C#N)CC[N@@H+]1C 216700667 344399256 /nfs/dbraw/zinc/39/92/56/344399256.db2.gz HOFJSEYRGICUPV-BDAKNGLRSA-N 1 1 195.266 0.309 10 30 ACEEMO C[C@H]1CN(C(=O)[C@H](C)C#N)CC[N@H+]1C 216700667 344399258 /nfs/dbraw/zinc/39/92/58/344399258.db2.gz HOFJSEYRGICUPV-BDAKNGLRSA-N 1 1 195.266 0.309 10 30 ACEEMO C[C@H]1CCC[N@H+](C[C@@](C)(N)C#N)C1 218827934 344416801 /nfs/dbraw/zinc/41/68/01/344416801.db2.gz SYNTYLODHLHKFU-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1CCC[N@@H+](C[C@@](C)(N)C#N)C1 218827934 344416802 /nfs/dbraw/zinc/41/68/02/344416802.db2.gz SYNTYLODHLHKFU-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1CCC[N@H+](C[C@@](C)(N)C#N)C1 218827874 344416839 /nfs/dbraw/zinc/41/68/39/344416839.db2.gz SYNTYLODHLHKFU-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C[C@@](C)(N)C#N)C1 218827874 344416840 /nfs/dbraw/zinc/41/68/40/344416840.db2.gz SYNTYLODHLHKFU-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1CCC[N@@H+]1C[C@@](C)(N)C#N 218822738 344416843 /nfs/dbraw/zinc/41/68/43/344416843.db2.gz VOQVFLHPBAZUNB-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO C[C@@H]1CCC[N@H+]1C[C@@](C)(N)C#N 218822738 344416844 /nfs/dbraw/zinc/41/68/44/344416844.db2.gz VOQVFLHPBAZUNB-BDAKNGLRSA-N 1 1 167.256 0.712 10 30 ACEEMO CN[C@@](C)(C#N)C[N@@H+]1CC[C@@H](C)C1 218842434 344416928 /nfs/dbraw/zinc/41/69/28/344416928.db2.gz QNNFCLTUSAJWTH-ZJUUUORDSA-N 1 1 181.283 0.830 10 30 ACEEMO C[C@@H]1C[N@H+](CC[C@@](C)(N)C#N)CCO1 218865302 344417466 /nfs/dbraw/zinc/41/74/66/344417466.db2.gz GWJUWKBVBDIBNU-NXEZZACHSA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@@H]1C[N@@H+](CC[C@@](C)(N)C#N)CCO1 218865302 344417467 /nfs/dbraw/zinc/41/74/67/344417467.db2.gz GWJUWKBVBDIBNU-NXEZZACHSA-N 1 1 197.282 0.338 10 30 ACEEMO C[C@@H]1CCC[N@@H+]1C[C@@H](N)C#N 219171218 344420680 /nfs/dbraw/zinc/42/06/80/344420680.db2.gz VNDWHMDQOCXLJA-SFYZADRCSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@@H]1CCC[N@H+]1C[C@@H](N)C#N 219171218 344420681 /nfs/dbraw/zinc/42/06/81/344420681.db2.gz VNDWHMDQOCXLJA-SFYZADRCSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@H]1CCC[N@@H+]1C[C@@H](N)C#N 219171285 344420707 /nfs/dbraw/zinc/42/07/07/344420707.db2.gz VNDWHMDQOCXLJA-YUMQZZPRSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@H]1CCC[N@H+]1C[C@@H](N)C#N 219171285 344420708 /nfs/dbraw/zinc/42/07/08/344420708.db2.gz VNDWHMDQOCXLJA-YUMQZZPRSA-N 1 1 153.229 0.322 10 30 ACEEMO C#CCN[C@@H]1CC[N@@H+](C)C[C@@H]1C 221771739 344445660 /nfs/dbraw/zinc/44/56/60/344445660.db2.gz SBGDLZQMOSQHGF-VHSXEESVSA-N 1 1 166.268 0.549 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+](C)C[C@@H]1C 221771739 344445661 /nfs/dbraw/zinc/44/56/61/344445661.db2.gz SBGDLZQMOSQHGF-VHSXEESVSA-N 1 1 166.268 0.549 10 30 ACEEMO COC[C@H](O)C[N@H+](C)C[C@@H](C)C#N 220238025 344431640 /nfs/dbraw/zinc/43/16/40/344431640.db2.gz BCSRGBSCCFISPU-DTWKUNHWSA-N 1 1 186.255 0.085 10 30 ACEEMO COC[C@H](O)C[N@@H+](C)C[C@@H](C)C#N 220238025 344431641 /nfs/dbraw/zinc/43/16/41/344431641.db2.gz BCSRGBSCCFISPU-DTWKUNHWSA-N 1 1 186.255 0.085 10 30 ACEEMO C[C@@H]1CC[N@@H+](C[C@@]2(C=O)CCOC2)C1 225197683 344477888 /nfs/dbraw/zinc/47/78/88/344477888.db2.gz HDSUAMMSGJTWLR-GHMZBOCLSA-N 1 1 197.278 0.934 10 30 ACEEMO C#CCC[C@@H](O)[C@H]1CN(C)CC[N@H+]1C 226065652 344492149 /nfs/dbraw/zinc/49/21/49/344492149.db2.gz ILCXNEYZEBGDST-GHMZBOCLSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@@H](O)[C@H]1C[N@@H+](C)CCN1C 226065652 344492150 /nfs/dbraw/zinc/49/21/50/344492150.db2.gz ILCXNEYZEBGDST-GHMZBOCLSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@@H](O)[C@H]1C[N@H+](C)CCN1C 226065652 344492151 /nfs/dbraw/zinc/49/21/51/344492151.db2.gz ILCXNEYZEBGDST-GHMZBOCLSA-N 1 1 196.294 0.007 10 30 ACEEMO CC#CCN[C@@H]1CC[N@H+]2CCC[C@@H]12 225611043 344483707 /nfs/dbraw/zinc/48/37/07/344483707.db2.gz RPJUYTDJOOHPHE-MNOVXSKESA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CC[NH2+][C@@H]1CCN2CCC[C@@H]12 225611043 344483708 /nfs/dbraw/zinc/48/37/08/344483708.db2.gz RPJUYTDJOOHPHE-MNOVXSKESA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCN[C@H]1CC[N@H+]2CCC[C@@H]12 225611074 344483711 /nfs/dbraw/zinc/48/37/11/344483711.db2.gz RPJUYTDJOOHPHE-QWRGUYRKSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CC[NH2+][C@H]1CCN2CCC[C@@H]12 225611074 344483712 /nfs/dbraw/zinc/48/37/12/344483712.db2.gz RPJUYTDJOOHPHE-QWRGUYRKSA-N 1 1 178.279 0.836 10 30 ACEEMO C#C[C@H](N)[C@H]1C[N@H+](C(C)C)CCO1 226140792 344493191 /nfs/dbraw/zinc/49/31/91/344493191.db2.gz VDSHXPVBZCOMHQ-VHSXEESVSA-N 1 1 182.267 0.056 10 30 ACEEMO C#CCN1C[C@@H]2CCC[N@@H+]2C[C@@H]1C 226642142 344509579 /nfs/dbraw/zinc/50/95/79/344509579.db2.gz HNIHAMPBZBSPRD-QWRGUYRKSA-N 1 1 178.279 0.788 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)c1cccnc1N 226830179 344514834 /nfs/dbraw/zinc/51/48/34/344514834.db2.gz JJTRJZPUSNPPOV-MRVPVSSYSA-N 1 1 189.218 0.197 10 30 ACEEMO C#CC[N@@H+]1CCO[C@@H]2CCC[C@H]21 226925438 344517519 /nfs/dbraw/zinc/51/75/19/344517519.db2.gz RHVOBUFIJJQLIT-NXEZZACHSA-N 1 1 165.236 0.873 10 30 ACEEMO C[N@H+]1CCC[C@H]2CN(CC#N)CC[C@H]21 227336148 344528732 /nfs/dbraw/zinc/52/87/32/344528732.db2.gz DFJAHUGXSWECDX-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO CNC(=O)C[NH+]1CCC(C)(C#N)CC1 227351244 344529339 /nfs/dbraw/zinc/52/93/39/344529339.db2.gz HKTVVPPKTSSRPI-UHFFFAOYSA-N 1 1 195.266 0.358 10 30 ACEEMO O=CCCN1CC[N@@H+]2CCCC[C@@H]2C1 227376433 344529936 /nfs/dbraw/zinc/52/99/36/344529936.db2.gz YJFGVNDDRKENRY-LLVKDONJSA-N 1 1 196.294 0.746 10 30 ACEEMO O=CCCN1CC[N@H+]2CCCC[C@@H]2C1 227376433 344529937 /nfs/dbraw/zinc/52/99/37/344529937.db2.gz YJFGVNDDRKENRY-LLVKDONJSA-N 1 1 196.294 0.746 10 30 ACEEMO C[C@H](O)[C@H](C)[N@H+]1CCC[C@@H](C=O)C1 227895250 344549932 /nfs/dbraw/zinc/54/99/32/344549932.db2.gz BGDULQXNQQNKQR-LPEHRKFASA-N 1 1 185.267 0.667 10 30 ACEEMO C#CCC[C@]1(O)CC[N@H+]2CCC[C@H]21 228028335 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1 1 181.239 0.110 10 30 ACEEMO C1CSCC[N@@H+](C[C@@H]2CO2)C1 42443852 343242937 /nfs/dbraw/zinc/24/29/37/343242937.db2.gz MMBHJIHICVOMRV-MRVPVSSYSA-N 1 1 173.281 0.824 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@@H]1CCO 41636111 343235523 /nfs/dbraw/zinc/23/55/23/343235523.db2.gz GTJRQWPTNNVHSL-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@H]1CCO 41636113 343235736 /nfs/dbraw/zinc/23/57/36/343235736.db2.gz GTJRQWPTNNVHSL-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO N[NH+]=C(N)c1ccc([N+](=O)[O-])cc1 42013342 343236618 /nfs/dbraw/zinc/23/66/18/343236618.db2.gz JHQHAHHAJFUQSS-UHFFFAOYSA-N 1 1 180.167 0.174 10 30 ACEEMO Cc1cc(C(N)=[NH+]N)c(C)o1 42038476 343236743 /nfs/dbraw/zinc/23/67/43/343236743.db2.gz FICSWWMXZOLYDR-UHFFFAOYSA-N 1 1 153.185 0.475 10 30 ACEEMO CC(C)NC(=[NH+]N)c1cccnc1 42036238 343236763 /nfs/dbraw/zinc/23/67/63/343236763.db2.gz JIULLSIHTNSSIO-UHFFFAOYSA-N 1 1 178.239 0.700 10 30 ACEEMO CNC(=[NH+]N)c1ccc(C)s1 42035264 343236809 /nfs/dbraw/zinc/23/68/09/343236809.db2.gz PBDFBNAIEKUXIW-UHFFFAOYSA-N 1 1 169.253 0.896 10 30 ACEEMO CNC(=[NH+]N)c1cc(C)oc1C 42035162 343236869 /nfs/dbraw/zinc/23/68/69/343236869.db2.gz OJIFQXQAMBAZIS-UHFFFAOYSA-N 1 1 167.212 0.736 10 30 ACEEMO CNC(=[NH+]N)c1ccoc1C 42035126 343236981 /nfs/dbraw/zinc/23/69/81/343236981.db2.gz NGHSMLUEMDOXAC-UHFFFAOYSA-N 1 1 153.185 0.428 10 30 ACEEMO CNC(=[NH+]N)c1sccc1C 42035272 343237047 /nfs/dbraw/zinc/23/70/47/343237047.db2.gz FPTAXKLIFGGQOL-UHFFFAOYSA-N 1 1 169.253 0.896 10 30 ACEEMO CNC(=[NH+]N)c1ccc(F)cc1F 42035158 343237063 /nfs/dbraw/zinc/23/70/63/343237063.db2.gz LHUYSAVPCZHJBS-UHFFFAOYSA-N 1 1 185.177 0.805 10 30 ACEEMO CNC(=[NH+]N)c1ccccc1F 42035136 343237075 /nfs/dbraw/zinc/23/70/75/343237075.db2.gz QFJACGKOEDSTSX-UHFFFAOYSA-N 1 1 167.187 0.665 10 30 ACEEMO C[C@@H](C#N)C[N@@H+]1CCC[C@H](O)C1 42207575 343237824 /nfs/dbraw/zinc/23/78/24/343237824.db2.gz DAVFTZOBVXQDDQ-IUCAKERBSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CCC[C@H](O)C1 42207575 343237825 /nfs/dbraw/zinc/23/78/25/343237825.db2.gz DAVFTZOBVXQDDQ-IUCAKERBSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@H](C#N)C[N@@H+]1CCC[C@H](O)C1 42207573 343237950 /nfs/dbraw/zinc/23/79/50/343237950.db2.gz DAVFTZOBVXQDDQ-BDAKNGLRSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CCC[C@H](O)C1 42207573 343237951 /nfs/dbraw/zinc/23/79/51/343237951.db2.gz DAVFTZOBVXQDDQ-BDAKNGLRSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CCCC[C@@H]1CO 42207419 343238050 /nfs/dbraw/zinc/23/80/50/343238050.db2.gz VDKBNAKHRQDSCE-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CNC(=O)C1CC[NH+](CCC#N)CC1 42228625 343238587 /nfs/dbraw/zinc/23/85/87/343238587.db2.gz ACHFGVAKFDPYIK-UHFFFAOYSA-N 1 1 195.266 0.358 10 30 ACEEMO C#CC[N@@H+]1C[C@H](C(N)=O)CC[C@@H]1C 42438659 343242417 /nfs/dbraw/zinc/24/24/17/343242417.db2.gz KGIXAKYMLCHCND-DTWKUNHWSA-N 1 1 180.251 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](C(N)=O)CC[C@@H]1C 42438657 343242519 /nfs/dbraw/zinc/24/25/19/343242519.db2.gz KGIXAKYMLCHCND-IUCAKERBSA-N 1 1 180.251 0.205 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CCC[C@@H]1CO 42432820 343242605 /nfs/dbraw/zinc/24/26/05/343242605.db2.gz MVGCRGFEUJQBKC-DTWKUNHWSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CCC[C@@H]1CO 42432857 343242615 /nfs/dbraw/zinc/24/26/15/343242615.db2.gz FCQMYIBXFPVLHO-DTWKUNHWSA-N 1 1 168.240 0.745 10 30 ACEEMO N/C(C[N@@H+]1CCCSCC1)=N/O 42444000 343242719 /nfs/dbraw/zinc/24/27/19/343242719.db2.gz JJPDNPPXQVBGRV-UHFFFAOYSA-N 1 1 189.284 0.172 10 30 ACEEMO N/C(C[N@H+]1CCCSCC1)=N/O 42444000 343242721 /nfs/dbraw/zinc/24/27/21/343242721.db2.gz JJPDNPPXQVBGRV-UHFFFAOYSA-N 1 1 189.284 0.172 10 30 ACEEMO C[C@H](CC#N)[N@H+]1CCC[C@@H]1CO 42432858 343242738 /nfs/dbraw/zinc/24/27/38/343242738.db2.gz FCQMYIBXFPVLHO-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CCC[C@@H]1CO 42432819 343242762 /nfs/dbraw/zinc/24/27/62/343242762.db2.gz MVGCRGFEUJQBKC-RKDXNWHRSA-N 1 1 168.240 0.603 10 30 ACEEMO C#CC[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C 42438658 343242843 /nfs/dbraw/zinc/24/28/43/343242843.db2.gz KGIXAKYMLCHCND-RKDXNWHRSA-N 1 1 180.251 0.205 10 30 ACEEMO C#CC[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C 42438656 343242924 /nfs/dbraw/zinc/24/29/24/343242924.db2.gz KGIXAKYMLCHCND-BDAKNGLRSA-N 1 1 180.251 0.205 10 30 ACEEMO C1CSCC[N@@H+](C[C@H]2CO2)C1 42443854 343242983 /nfs/dbraw/zinc/24/29/83/343242983.db2.gz MMBHJIHICVOMRV-QMMMGPOBSA-N 1 1 173.281 0.824 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)CCCCO 42456312 343243105 /nfs/dbraw/zinc/24/31/05/343243105.db2.gz BTWVSFOZFAHONP-SECBINFHSA-N 1 1 170.256 0.850 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)CC(C)(C)O 42456354 343243417 /nfs/dbraw/zinc/24/34/17/343243417.db2.gz YFSADTIORZFVOI-MRVPVSSYSA-N 1 1 170.256 0.849 10 30 ACEEMO C[C@@H](CC#N)[N@@H+]1CCC[C@H](O)C1 42468272 343243678 /nfs/dbraw/zinc/24/36/78/343243678.db2.gz QPXZVIRKJSANKG-IUCAKERBSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H](CC#N)[N@H+]1CCC[C@H](O)C1 42468272 343243680 /nfs/dbraw/zinc/24/36/80/343243680.db2.gz QPXZVIRKJSANKG-IUCAKERBSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@H](CC#N)[N@@H+]1CCC[C@H](O)C1 42468275 343243725 /nfs/dbraw/zinc/24/37/25/343243725.db2.gz QPXZVIRKJSANKG-BDAKNGLRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@H](CC#N)[N@H+]1CCC[C@H](O)C1 42468275 343243727 /nfs/dbraw/zinc/24/37/27/343243727.db2.gz QPXZVIRKJSANKG-BDAKNGLRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@H](C#N)C[N@H+](CCO)C1CC1 42479235 343244470 /nfs/dbraw/zinc/24/44/70/343244470.db2.gz ISVYJXNTGDQCLT-MRVPVSSYSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@H](C#N)C[N@@H+](CCO)C1CC1 42479235 343244472 /nfs/dbraw/zinc/24/44/72/343244472.db2.gz ISVYJXNTGDQCLT-MRVPVSSYSA-N 1 1 168.240 0.603 10 30 ACEEMO C1CC1N1CC[NH+](C[C@@H]2CO2)CC1 42490255 343244504 /nfs/dbraw/zinc/24/45/04/343244504.db2.gz RHTZFSVJIPAGRD-SNVBAGLBSA-N 1 1 182.267 0.165 10 30 ACEEMO C[C@@H](C#N)C[N@H+](CCO)C1CC1 42479237 343244538 /nfs/dbraw/zinc/24/45/38/343244538.db2.gz ISVYJXNTGDQCLT-QMMMGPOBSA-N 1 1 168.240 0.603 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](CCO)C1CC1 42479237 343244540 /nfs/dbraw/zinc/24/45/40/343244540.db2.gz ISVYJXNTGDQCLT-QMMMGPOBSA-N 1 1 168.240 0.603 10 30 ACEEMO CC(C)[N@H+](CCC#N)C[C@H](C)O 42529951 343244843 /nfs/dbraw/zinc/24/48/43/343244843.db2.gz RJVAECHXHQUPIM-VIFPVBQESA-N 1 1 170.256 0.991 10 30 ACEEMO CC(C)[N@H+](CCC#N)C[C@@H](C)O 42529950 343244906 /nfs/dbraw/zinc/24/49/06/343244906.db2.gz RJVAECHXHQUPIM-SECBINFHSA-N 1 1 170.256 0.991 10 30 ACEEMO COC[C@@H](O)C[N@H+](C)[C@H](C)CC#N 42505090 343245159 /nfs/dbraw/zinc/24/51/59/343245159.db2.gz RTZKJFZMRIDVLY-BDAKNGLRSA-N 1 1 186.255 0.228 10 30 ACEEMO COC[C@@H](O)C[N@@H+](C)[C@H](C)CC#N 42505090 343245161 /nfs/dbraw/zinc/24/51/61/343245161.db2.gz RTZKJFZMRIDVLY-BDAKNGLRSA-N 1 1 186.255 0.228 10 30 ACEEMO COC[C@@H](O)C[N@H+](C)C[C@H](C)C#N 42504762 343245184 /nfs/dbraw/zinc/24/51/84/343245184.db2.gz BCSRGBSCCFISPU-BDAKNGLRSA-N 1 1 186.255 0.085 10 30 ACEEMO COC[C@@H](O)C[N@@H+](C)C[C@H](C)C#N 42504762 343245185 /nfs/dbraw/zinc/24/51/85/343245185.db2.gz BCSRGBSCCFISPU-BDAKNGLRSA-N 1 1 186.255 0.085 10 30 ACEEMO C[N@H+]1CC[C@H](NCCC#N)C1 42547279 343246235 /nfs/dbraw/zinc/24/62/35/343246235.db2.gz NGNDJZZJIRUKIF-QMMMGPOBSA-N 1 1 153.229 0.194 10 30 ACEEMO CN1CC[C@H]([NH2+]CCC#N)C1 42547279 343246237 /nfs/dbraw/zinc/24/62/37/343246237.db2.gz NGNDJZZJIRUKIF-QMMMGPOBSA-N 1 1 153.229 0.194 10 30 ACEEMO C[N@H+]1CC[C@@H](NCCC#N)C1 42547282 343246329 /nfs/dbraw/zinc/24/63/29/343246329.db2.gz NGNDJZZJIRUKIF-MRVPVSSYSA-N 1 1 153.229 0.194 10 30 ACEEMO CN1CC[C@@H]([NH2+]CCC#N)C1 42547282 343246332 /nfs/dbraw/zinc/24/63/32/343246332.db2.gz NGNDJZZJIRUKIF-MRVPVSSYSA-N 1 1 153.229 0.194 10 30 ACEEMO C[C@H](C#N)CN[C@H]1CC[N@@H+](C)C1 42546696 343246474 /nfs/dbraw/zinc/24/64/74/343246474.db2.gz DIEBCFUJKAHIRQ-BDAKNGLRSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@H]1CCN(C)C1 42546696 343246476 /nfs/dbraw/zinc/24/64/76/343246476.db2.gz DIEBCFUJKAHIRQ-BDAKNGLRSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@H](C#N)CN[C@@H]1CC[N@@H+](C)C1 42546690 343246519 /nfs/dbraw/zinc/24/65/19/343246519.db2.gz DIEBCFUJKAHIRQ-RKDXNWHRSA-N 1 1 167.256 0.440 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@@H]1CCN(C)C1 42546690 343246522 /nfs/dbraw/zinc/24/65/22/343246522.db2.gz DIEBCFUJKAHIRQ-RKDXNWHRSA-N 1 1 167.256 0.440 10 30 ACEEMO C1C[C@@H]2OCC[N@H+](C[C@@H]3CO3)[C@@H]2C1 43425267 343252038 /nfs/dbraw/zinc/25/20/38/343252038.db2.gz GPOUQWVMAHOCHS-BBBLOLIVSA-N 1 1 183.251 0.639 10 30 ACEEMO C1C[C@H]2[C@@H](C1)OCC[N@@H+]2C[C@@H]1CO1 43425266 343252208 /nfs/dbraw/zinc/25/22/08/343252208.db2.gz GPOUQWVMAHOCHS-KXUCPTDWSA-N 1 1 183.251 0.639 10 30 ACEEMO C1C[C@H]2OCC[N@H+](C[C@@H]3CO3)[C@@H]2C1 43425265 343252237 /nfs/dbraw/zinc/25/22/37/343252237.db2.gz GPOUQWVMAHOCHS-OPRDCNLKSA-N 1 1 183.251 0.639 10 30 ACEEMO C1C[C@@H]2OCC[N@H+](C[C@@H]3CO3)[C@H]2C1 43425268 343252241 /nfs/dbraw/zinc/25/22/41/343252241.db2.gz GPOUQWVMAHOCHS-UTLUCORTSA-N 1 1 183.251 0.639 10 30 ACEEMO C[N@H+]1CCC[C@@H](CC=O)C1 43502299 343252682 /nfs/dbraw/zinc/25/26/82/343252682.db2.gz 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/nfs/dbraw/zinc/27/71/49/343277149.db2.gz KETHNEZFUXGJTC-SECBINFHSA-N 1 1 195.266 0.310 10 30 ACEEMO O=CC[N@H+]1CCCSCC1 50157709 343278735 /nfs/dbraw/zinc/27/87/35/343278735.db2.gz QIFIQLGUHLNZAZ-UHFFFAOYSA-N 1 1 159.254 0.624 10 30 ACEEMO O=CC[N@@H+]1CCCC[C@@H]1CO 50152346 343278592 /nfs/dbraw/zinc/27/85/92/343278592.db2.gz VICVBPYXVITLMX-MRVPVSSYSA-N 1 1 157.213 0.032 10 30 ACEEMO C[N@H+](CC=O)[C@@H]1CCSC1 50133534 343278635 /nfs/dbraw/zinc/27/86/35/343278635.db2.gz JURLGWMZOMBQDE-SSDOTTSWSA-N 1 1 159.254 0.623 10 30 ACEEMO C[N@@H+](CC=O)[C@@H]1CCSC1 50133534 343278637 /nfs/dbraw/zinc/27/86/37/343278637.db2.gz JURLGWMZOMBQDE-SSDOTTSWSA-N 1 1 159.254 0.623 10 30 ACEEMO O=CC[N@@H+]1CCCSCC1 50157709 343278734 /nfs/dbraw/zinc/27/87/34/343278734.db2.gz QIFIQLGUHLNZAZ-UHFFFAOYSA-N 1 1 159.254 0.624 10 30 ACEEMO O=CC[N@@H+]1CCCC[C@H]1CO 50152344 343279037 /nfs/dbraw/zinc/27/90/37/343279037.db2.gz VICVBPYXVITLMX-QMMMGPOBSA-N 1 1 157.213 0.032 10 30 ACEEMO CC[C@@H](CC#N)[NH2+][C@@H]1CCCNC1=O 50396072 343282566 /nfs/dbraw/zinc/28/25/66/343282566.db2.gz PUWSVYXDOXSJGI-DTWKUNHWSA-N 1 1 195.266 0.547 10 30 ACEEMO C[C@H](CC#N)[NH2+][C@@H]1CCCNC1=O 50396147 343282597 /nfs/dbraw/zinc/28/25/97/343282597.db2.gz BVOFHWFMDPDZCM-HTQZYQBOSA-N 1 1 181.239 0.157 10 30 ACEEMO C[C@H](CC#N)NC(=O)[C@H]1CSC[NH2+]1 50392231 343282707 /nfs/dbraw/zinc/28/27/07/343282707.db2.gz IJSXIJIDBNSHRU-RNFRBKRXSA-N 1 1 199.279 0.067 10 30 ACEEMO C[C@H](CC#N)NC(=O)[C@@H]1CSC[NH2+]1 50392226 343282716 /nfs/dbraw/zinc/28/27/16/343282716.db2.gz IJSXIJIDBNSHRU-RQJHMYQMSA-N 1 1 199.279 0.067 10 30 ACEEMO C[C@H](CC#N)[NH2+][C@H]1CCCNC1=O 50396149 343282835 /nfs/dbraw/zinc/28/28/35/343282835.db2.gz BVOFHWFMDPDZCM-SFYZADRCSA-N 1 1 181.239 0.157 10 30 ACEEMO CC[C@H](CC#N)[NH2+][C@@H]1CCCNC1=O 50396073 343282838 /nfs/dbraw/zinc/28/28/38/343282838.db2.gz PUWSVYXDOXSJGI-RKDXNWHRSA-N 1 1 195.266 0.547 10 30 ACEEMO Cc1ccc(OCC#N)c(N)[nH+]1 50440846 343283010 /nfs/dbraw/zinc/28/30/10/343283010.db2.gz GATAIXGZMILFAJ-UHFFFAOYSA-N 1 1 163.180 0.875 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C/C(N)=N/O)[C@@H]1C 50565002 343284515 /nfs/dbraw/zinc/28/45/15/343284515.db2.gz JYLGTRNYWRXHPL-HTQZYQBOSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1CCC[N@@H+](C/C(N)=N/O)[C@@H]1C 50565003 343284524 /nfs/dbraw/zinc/28/45/24/343284524.db2.gz JYLGTRNYWRXHPL-JGVFFNPUSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@@H]1CCC[N@H+](C[C@H](N)C#N)[C@@H]1C 50567096 343284962 /nfs/dbraw/zinc/28/49/62/343284962.db2.gz NNAULWYBZBNWGX-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C[C@H](N)C#N)[C@@H]1C 50567096 343284965 /nfs/dbraw/zinc/28/49/65/343284965.db2.gz NNAULWYBZBNWGX-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO N#Cc1cc2c([nH+]c1NN)CCOC2 51170580 343289147 /nfs/dbraw/zinc/28/91/47/343289147.db2.gz STIIMTZUCMCLQG-UHFFFAOYSA-N 1 1 190.206 0.312 10 30 ACEEMO C[C@H]1CC[N@@H+](C[C@]2(C=O)CCOC2)C1 51177620 343289709 /nfs/dbraw/zinc/28/97/09/343289709.db2.gz HDSUAMMSGJTWLR-QWRGUYRKSA-N 1 1 197.278 0.934 10 30 ACEEMO Cc1ccc(C(N)=[NH+]N)c(F)c1 51596256 343289954 /nfs/dbraw/zinc/28/99/54/343289954.db2.gz CMCQJWQLPIPCBP-UHFFFAOYSA-N 1 1 167.187 0.713 10 30 ACEEMO CC#CCNC[C@@H]1CCC[N@@H+](C)C1 51663660 343290694 /nfs/dbraw/zinc/29/06/94/343290694.db2.gz BNFRZTJZAFUKQK-NSHDSACASA-N 1 1 180.295 0.941 10 30 ACEEMO CC#CCNC[C@H]1CCC[N@@H+](C)C1 51663662 343290705 /nfs/dbraw/zinc/29/07/05/343290705.db2.gz BNFRZTJZAFUKQK-LLVKDONJSA-N 1 1 180.295 0.941 10 30 ACEEMO CC#CCN[C@H]1CC[N@H+]2CCC[C@H]12 51663621 343290717 /nfs/dbraw/zinc/29/07/17/343290717.db2.gz RPJUYTDJOOHPHE-WDEREUQCSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CC[NH2+][C@H]1CCN2CCC[C@H]12 51663621 343290718 /nfs/dbraw/zinc/29/07/18/343290718.db2.gz RPJUYTDJOOHPHE-WDEREUQCSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCN[C@@H]1CC[N@H+]2CCC[C@H]12 51663619 343290737 /nfs/dbraw/zinc/29/07/37/343290737.db2.gz RPJUYTDJOOHPHE-GHMZBOCLSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CC[NH2+][C@@H]1CCN2CCC[C@H]12 51663619 343290739 /nfs/dbraw/zinc/29/07/39/343290739.db2.gz RPJUYTDJOOHPHE-GHMZBOCLSA-N 1 1 178.279 0.836 10 30 ACEEMO CC#CCN[C@H]1CC[N@H+](C)C1 51663452 343290783 /nfs/dbraw/zinc/29/07/83/343290783.db2.gz UMHDMVYATHFVDF-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO CC#CCN[C@H]1CC[N@@H+](C)C1 51663452 343290784 /nfs/dbraw/zinc/29/07/84/343290784.db2.gz UMHDMVYATHFVDF-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO CC#CC[N@H+]1CCC[C@@H](CO)C1 51666346 343291300 /nfs/dbraw/zinc/29/13/00/343291300.db2.gz AASOEUJQEUDDNO-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO CC#CC[N@@H+](CC)CCC(=O)OC 51666302 343291322 /nfs/dbraw/zinc/29/13/22/343291322.db2.gz AOHYZAQNDYUNKU-UHFFFAOYSA-N 1 1 183.251 0.895 10 30 ACEEMO CC#CC[N@H+]1CCC[C@H](CO)C1 51666344 343291547 /nfs/dbraw/zinc/29/15/47/343291547.db2.gz AASOEUJQEUDDNO-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO C[C@@H]1CC[N@@H+](C/C(N)=N/O)[C@H](C)C1 51732328 343292689 /nfs/dbraw/zinc/29/26/89/343292689.db2.gz VRCHIOIBAGVODY-HTQZYQBOSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@@H]1CC[N@H+](C[C@H](N)C#N)[C@H](C)C1 51747490 343292733 /nfs/dbraw/zinc/29/27/33/343292733.db2.gz XFVKWAGIHQBBSB-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@@H]1CC[N@@H+](C[C@H](N)C#N)[C@H](C)C1 51747490 343292736 /nfs/dbraw/zinc/29/27/36/343292736.db2.gz XFVKWAGIHQBBSB-OPRDCNLKSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@H]1CC[N@@H+](C/C(N)=N/O)[C@H](C)C1 51732330 343292745 /nfs/dbraw/zinc/29/27/45/343292745.db2.gz VRCHIOIBAGVODY-JGVFFNPUSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H](O)C[N@@H+](C)CCCC#N 51819891 343293826 /nfs/dbraw/zinc/29/38/26/343293826.db2.gz FEFRHFSEPUCVCB-QMMMGPOBSA-N 1 1 156.229 0.603 10 30 ACEEMO C[C@H](O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N 51819935 343293940 /nfs/dbraw/zinc/29/39/40/343293940.db2.gz GNMICKWPRDFOPV-IVZWLZJFSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](O)C[N@@H+](C)CCCCC#N 51819984 343293959 /nfs/dbraw/zinc/29/39/59/343293959.db2.gz BGZIHWRIMMYROP-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO C[C@H](O)C[N@@H+](C)CCCCC#N 51819983 343294052 /nfs/dbraw/zinc/29/40/52/343294052.db2.gz BGZIHWRIMMYROP-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO N#CCCC[N@@H+]1CC[C@@H](CO)C1 51886623 343295246 /nfs/dbraw/zinc/29/52/46/343295246.db2.gz DIKIBMXMRCTCTI-SECBINFHSA-N 1 1 168.240 0.604 10 30 ACEEMO Cc1[nH+]cn([C@H](C)/C(N)=N/O)c1C 51927129 343295913 /nfs/dbraw/zinc/29/59/13/343295913.db2.gz BEAPPFDEVQXXOR-SSDOTTSWSA-N 1 1 182.227 0.807 10 30 ACEEMO Cc1[nH+]cn([C@@H](C)/C(N)=N/O)c1C 51927128 343296072 /nfs/dbraw/zinc/29/60/72/343296072.db2.gz BEAPPFDEVQXXOR-ZETCQYMHSA-N 1 1 182.227 0.807 10 30 ACEEMO Cc1[nH+]cn(C[C@H]2CO2)c1C 51926909 343296156 /nfs/dbraw/zinc/29/61/56/343296156.db2.gz VOAHEVCOUPIYNC-QMMMGPOBSA-N 1 1 152.197 0.899 10 30 ACEEMO Cc1[nH+]cn(C[C@@H]2CO2)c1C 51926908 343296253 /nfs/dbraw/zinc/29/62/53/343296253.db2.gz VOAHEVCOUPIYNC-MRVPVSSYSA-N 1 1 152.197 0.899 10 30 ACEEMO Cc1[nH+]cn(C[C@](C)(N)C#N)c1C 51928007 343296465 /nfs/dbraw/zinc/29/64/65/343296465.db2.gz YWSKQRINBRIPDQ-SECBINFHSA-N 1 1 178.239 0.741 10 30 ACEEMO Cc1[nH+]cn(C[C@@H](N)C#N)c1C 51928044 343296473 /nfs/dbraw/zinc/29/64/73/343296473.db2.gz SHJSQCDLLUOLTI-QMMMGPOBSA-N 1 1 164.212 0.351 10 30 ACEEMO Cc1[nH+]cn(C[C@@](C)(N)C#N)c1C 51928008 343296619 /nfs/dbraw/zinc/29/66/19/343296619.db2.gz YWSKQRINBRIPDQ-VIFPVBQESA-N 1 1 178.239 0.741 10 30 ACEEMO N/C(NCc1ccco1)=[NH+]\O 52833091 343308886 /nfs/dbraw/zinc/30/88/86/343308886.db2.gz URXOTSBLDPPSOH-UHFFFAOYSA-N 1 1 155.157 0.073 10 30 ACEEMO COc1ccccc1CN/C(N)=[NH+]/O 52833429 343309175 /nfs/dbraw/zinc/30/91/75/343309175.db2.gz HFTJRRITURQWSM-UHFFFAOYSA-N 1 1 195.222 0.489 10 30 ACEEMO N/C(NCc1ccc(F)cc1)=[NH+]\O 52833237 343309230 /nfs/dbraw/zinc/30/92/30/343309230.db2.gz IBSLKWWBSAWFKX-UHFFFAOYSA-N 1 1 183.186 0.619 10 30 ACEEMO N/C(NCc1ccccc1F)=[NH+]\O 52833255 343309269 /nfs/dbraw/zinc/30/92/69/343309269.db2.gz FHLVTOZCWORNDO-UHFFFAOYSA-N 1 1 183.186 0.619 10 30 ACEEMO N/C(NCc1cccc(F)c1)=[NH+]\O 52833397 343309312 /nfs/dbraw/zinc/30/93/12/343309312.db2.gz GPHIBZXLFKLYIT-UHFFFAOYSA-N 1 1 183.186 0.619 10 30 ACEEMO C[C@H](N/C(N)=[NH+]/O)c1ccco1 52833703 343309516 /nfs/dbraw/zinc/30/95/16/343309516.db2.gz IOMQATIYRYZCDV-YFKPBYRVSA-N 1 1 169.184 0.634 10 30 ACEEMO Cc1cccc(CN/C(N)=[NH+]/O)n1 52833869 343309520 /nfs/dbraw/zinc/30/95/20/343309520.db2.gz IEACCLSTYVPJAX-UHFFFAOYSA-N 1 1 180.211 0.184 10 30 ACEEMO C[C@H](N/C(N)=[NH+]/O)c1ccccn1 52833706 343309528 /nfs/dbraw/zinc/30/95/28/343309528.db2.gz WYMVNFOFFPGHPY-LURJTMIESA-N 1 1 180.211 0.436 10 30 ACEEMO N/C(NCc1cccs1)=[NH+]\O 52833617 343309606 /nfs/dbraw/zinc/30/96/06/343309606.db2.gz JWSKWTGVYFCGQD-UHFFFAOYSA-N 1 1 171.225 0.542 10 30 ACEEMO C[C@H](N/C(N)=[NH+]/O)c1cccnc1 52833699 343309696 /nfs/dbraw/zinc/30/96/96/343309696.db2.gz IMBCPFBFWQBGHG-LURJTMIESA-N 1 1 180.211 0.436 10 30 ACEEMO C[C@@H](N/C(N)=[NH+]/O)c1ccccn1 52833708 343309767 /nfs/dbraw/zinc/30/97/67/343309767.db2.gz WYMVNFOFFPGHPY-ZCFIWIBFSA-N 1 1 180.211 0.436 10 30 ACEEMO C[C@@H](N/C(N)=[NH+]/O)c1ccco1 52833705 343309784 /nfs/dbraw/zinc/30/97/84/343309784.db2.gz IOMQATIYRYZCDV-RXMQYKEDSA-N 1 1 169.184 0.634 10 30 ACEEMO Cc1ccc(CN/C(N)=[NH+]/O)s1 52833918 343309995 /nfs/dbraw/zinc/30/99/95/343309995.db2.gz JHVSRTOKUAISKR-UHFFFAOYSA-N 1 1 185.252 0.850 10 30 ACEEMO Cc1ccc([C@@H](C)N/C(N)=[NH+]/O)o1 52834259 343310136 /nfs/dbraw/zinc/31/01/36/343310136.db2.gz YTBXRDJQVCJOIJ-ZCFIWIBFSA-N 1 1 183.211 0.943 10 30 ACEEMO Cc1ncc(CN/C(N)=[NH+]/O)s1 52834314 343310235 /nfs/dbraw/zinc/31/02/35/343310235.db2.gz WUEWQDOQGNFUQZ-UHFFFAOYSA-N 1 1 186.240 0.245 10 30 ACEEMO Cc1ccc([C@H](C)N/C(N)=[NH+]/O)o1 52834260 343310416 /nfs/dbraw/zinc/31/04/16/343310416.db2.gz YTBXRDJQVCJOIJ-LURJTMIESA-N 1 1 183.211 0.943 10 30 ACEEMO Cc1nc(CN/C(N)=[NH+]/O)cs1 52834349 343310530 /nfs/dbraw/zinc/31/05/30/343310530.db2.gz RITUZTDWBFWIIV-UHFFFAOYSA-N 1 1 186.240 0.245 10 30 ACEEMO Cc1csc(CN/C(N)=[NH+]/O)n1 52834377 343310893 /nfs/dbraw/zinc/31/08/93/343310893.db2.gz MLPQEPRTOOZTCG-UHFFFAOYSA-N 1 1 186.240 0.245 10 30 ACEEMO CNC(=[NH+]N)c1cc(C)ccc1F 52999419 343311940 /nfs/dbraw/zinc/31/19/40/343311940.db2.gz FRRGCXLQETVVCY-UHFFFAOYSA-N 1 1 181.214 0.974 10 30 ACEEMO Cc1ccc(CN/C(N)=[NH+]/O)o1 53043925 343312619 /nfs/dbraw/zinc/31/26/19/343312619.db2.gz AEHZIISTGOKOOW-UHFFFAOYSA-N 1 1 169.184 0.382 10 30 ACEEMO CN(CCC#N)[C@H]1CCC[N@@H+](C)C1 53245233 343313533 /nfs/dbraw/zinc/31/35/33/343313533.db2.gz SZLVNZIPXOIORR-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO C[C@@H](C#N)N(C)[C@@H]1CCC[N@@H+](C)C1 53245309 343313604 /nfs/dbraw/zinc/31/36/04/343313604.db2.gz BXAZPFCTSIUPKN-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO C#CCN(C)[C@@H]1CCC[N@@H+](C)C1 53247249 343313629 /nfs/dbraw/zinc/31/36/29/343313629.db2.gz WKCVCLLKJZCYPM-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+](C)[C@@H]1CCCN(C)C1 53247249 343313631 /nfs/dbraw/zinc/31/36/31/343313631.db2.gz WKCVCLLKJZCYPM-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCCN(C)C1 53247249 343313632 /nfs/dbraw/zinc/31/36/32/343313632.db2.gz WKCVCLLKJZCYPM-SNVBAGLBSA-N 1 1 166.268 0.646 10 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AHDPUDXNQYRAMF-UHFFFAOYSA-N 1 1 140.230 0.161 10 30 ACEEMO CC(C)NC(=O)CC[N@H+](C)CCC#N 54048441 343317623 /nfs/dbraw/zinc/31/76/23/343317623.db2.gz LQDMAVQFMDRACF-UHFFFAOYSA-N 1 1 197.282 0.747 10 30 ACEEMO CC(C)NC(=O)CC[N@@H+](C)CCC#N 54048441 343317624 /nfs/dbraw/zinc/31/76/24/343317624.db2.gz LQDMAVQFMDRACF-UHFFFAOYSA-N 1 1 197.282 0.747 10 30 ACEEMO O=C[C@@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 54218866 343320184 /nfs/dbraw/zinc/32/01/84/343320184.db2.gz NOSLETFKLPUHOQ-MNOVXSKESA-N 1 1 197.278 0.934 10 30 ACEEMO O=C[C@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 54218864 343320192 /nfs/dbraw/zinc/32/01/92/343320192.db2.gz NOSLETFKLPUHOQ-QWRGUYRKSA-N 1 1 197.278 0.934 10 30 ACEEMO C#CC[N@H+]1CCCC[C@H]1C=O 54238013 343320217 /nfs/dbraw/zinc/32/02/17/343320217.db2.gz ANLBFFKHTOVTLR-VIFPVBQESA-N 1 1 151.209 0.673 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@H]1C=O 54238013 343320219 /nfs/dbraw/zinc/32/02/19/343320219.db2.gz ANLBFFKHTOVTLR-VIFPVBQESA-N 1 1 151.209 0.673 10 30 ACEEMO C#CC[N@H+]1CCCC[C@@H]1C=O 54238012 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1 1 170.256 0.021 10 30 ACEEMO CN(C)[C@H]1CC[N@H+](CCCC#N)C1 62965516 343388837 /nfs/dbraw/zinc/38/88/37/343388837.db2.gz UTULGGRDLNAAMF-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CN(C)[C@H]1CC[N@@H+](CCCC#N)C1 62965516 343388839 /nfs/dbraw/zinc/38/88/39/343388839.db2.gz UTULGGRDLNAAMF-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO C#CC[N@H+]1CC[C@H](N2CCOCC2)C1 62982260 343389446 /nfs/dbraw/zinc/38/94/46/343389446.db2.gz ZOKWZAADGDAMIH-NSHDSACASA-N 1 1 194.278 0.026 10 30 ACEEMO C#CC[N@H+]1CC[C@@H](N2CCOCC2)C1 62982261 343389533 /nfs/dbraw/zinc/38/95/33/343389533.db2.gz ZOKWZAADGDAMIH-LLVKDONJSA-N 1 1 194.278 0.026 10 30 ACEEMO CC1(C)CCC[N@@H+]1C[C@@H](N)C#N 63072531 343400318 /nfs/dbraw/zinc/40/03/18/343400318.db2.gz QULQJVUAMVCZHA-QMMMGPOBSA-N 1 1 167.256 0.712 10 30 ACEEMO CC1(C)CCC[N@H+]1C[C@@H](N)C#N 63072531 343400321 /nfs/dbraw/zinc/40/03/21/343400321.db2.gz QULQJVUAMVCZHA-QMMMGPOBSA-N 1 1 167.256 0.712 10 30 ACEEMO CC1(C)CCC[N@@H+]1C[C@H](N)C#N 63072530 343400326 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NOLGNKKEIDYTDZ-SNVBAGLBSA-N 1 1 179.267 0.713 10 30 ACEEMO Cc1[nH+]ccn1C[C@](N)(C#N)C1CC1 68903883 343414436 /nfs/dbraw/zinc/41/44/36/343414436.db2.gz KMTLRZHTFJNLIW-SNVBAGLBSA-N 1 1 190.250 0.823 10 30 ACEEMO C[C@@H]1CC[N@@H+](C[C@@](N)(C#N)C2CC2)C1 68900558 343414559 /nfs/dbraw/zinc/41/45/59/343414559.db2.gz RUVARYDWTJJBAH-KOLCDFICSA-N 1 1 193.294 0.959 10 30 ACEEMO C[C@H]1CC[N@@H+](C[C@@](N)(C#N)C2CC2)C1 68900562 343414643 /nfs/dbraw/zinc/41/46/43/343414643.db2.gz RUVARYDWTJJBAH-ONGXEEELSA-N 1 1 193.294 0.959 10 30 ACEEMO Cc1[nH+]ccn1C[C@@](N)(C#N)C1CC1 68903876 343414664 /nfs/dbraw/zinc/41/46/64/343414664.db2.gz KMTLRZHTFJNLIW-JTQLQIEISA-N 1 1 190.250 0.823 10 30 ACEEMO C#CCC[NH+]1[C@@H](C)CNC[C@@H]1C 68915527 343415702 /nfs/dbraw/zinc/41/57/02/343415702.db2.gz BUXQXWICKIOYHL-UWVGGRQHSA-N 1 1 166.268 0.692 10 30 ACEEMO C=CCSC[C@H]([NH3+])C(=O)OC 69562474 343425856 /nfs/dbraw/zinc/42/58/56/343425856.db2.gz KNFQUVNZKOEHGU-LURJTMIESA-N 1 1 175.253 0.406 10 30 ACEEMO 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/nfs/dbraw/zinc/43/22/73/343432273.db2.gz XVSABYRVRLRYOC-UHFFFAOYSA-N 1 1 175.235 0.978 10 30 ACEEMO C#CC(C)(C)[NH2+]Cc1cn(C)nn1 69678376 343432421 /nfs/dbraw/zinc/43/24/21/343432421.db2.gz CHUACAGMXNBGAZ-UHFFFAOYSA-N 1 1 178.239 0.317 10 30 ACEEMO C#CC(C)(C)[NH2+]Cc1cc[nH]n1 69680212 343432753 /nfs/dbraw/zinc/43/27/53/343432753.db2.gz ODCBEEVSQIEHJR-UHFFFAOYSA-N 1 1 163.224 0.911 10 30 ACEEMO C#CC(C)(C)[NH2+]Cc1cnccn1 69679586 343432794 /nfs/dbraw/zinc/43/27/94/343432794.db2.gz UCNVGUQEPVYOEA-UHFFFAOYSA-N 1 1 175.235 0.978 10 30 ACEEMO C#CC(C)(C)[NH2+]CCC#N 69681403 343433275 /nfs/dbraw/zinc/43/32/75/343433275.db2.gz NGKABPHCRIQDFM-UHFFFAOYSA-N 1 1 136.198 0.901 10 30 ACEEMO C#CC(C)(C)N1CCC([NH3+])CC1 69682026 343433452 /nfs/dbraw/zinc/43/34/52/343433452.db2.gz PTUYVHGQMYQWNY-UHFFFAOYSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CC(C)(C)NC(=O)[C@@H]1CSC[NH2+]1 69682596 343433669 /nfs/dbraw/zinc/43/36/69/343433669.db2.gz HMJGPEOMIPPHQP-ZETCQYMHSA-N 1 1 198.291 0.177 10 30 ACEEMO C#CC(C)(C)NC(=O)[C@H]1CSC[NH2+]1 69682598 343433913 /nfs/dbraw/zinc/43/39/13/343433913.db2.gz HMJGPEOMIPPHQP-SSDOTTSWSA-N 1 1 198.291 0.177 10 30 ACEEMO C#CCN1CCCC[C@@H]1CC[NH3+] 69720993 343437092 /nfs/dbraw/zinc/43/70/92/343437092.db2.gz SWUGDXGNAVTJCF-SNVBAGLBSA-N 1 1 166.268 0.823 10 30 ACEEMO C#CCN1CCCC[C@H]1CC[NH3+] 69720996 343437181 /nfs/dbraw/zinc/43/71/81/343437181.db2.gz SWUGDXGNAVTJCF-JTQLQIEISA-N 1 1 166.268 0.823 10 30 ACEEMO C#CCN1C[C@@H](C[NH3+])CC[C@H]1C 69728929 343438096 /nfs/dbraw/zinc/43/80/96/343438096.db2.gz MQWAOZYMNSTLIO-NXEZZACHSA-N 1 1 166.268 0.679 10 30 ACEEMO CC[C@@H]1C[C@]([NH3+])(C#N)CCO1 69892682 343451369 /nfs/dbraw/zinc/45/13/69/343451369.db2.gz JHWSBTCEVHGHLY-SFYZADRCSA-N 1 1 154.213 0.796 10 30 ACEEMO C#CCN1C[C@H](C[NH3+])CC[C@H]1C 69728931 343438243 /nfs/dbraw/zinc/43/82/43/343438243.db2.gz MQWAOZYMNSTLIO-ZJUUUORDSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCN1C[C@H](C[NH3+])CC[C@@H]1C 69728937 343438545 /nfs/dbraw/zinc/43/85/45/343438545.db2.gz MQWAOZYMNSTLIO-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO C[C@@H]1CSCC[N@H+]1C[C@@H]1CO1 69760896 343439995 /nfs/dbraw/zinc/43/99/95/343439995.db2.gz IGWGIBFQFJCZPP-HTQZYQBOSA-N 1 1 173.281 0.823 10 30 ACEEMO C[C@H]1CSCC[N@H+]1C[C@@H]1CO1 69760897 343440021 /nfs/dbraw/zinc/44/00/21/343440021.db2.gz IGWGIBFQFJCZPP-JGVFFNPUSA-N 1 1 173.281 0.823 10 30 ACEEMO C#CCC[NH2+][C@@H]1CCCNC1 69768223 343440376 /nfs/dbraw/zinc/44/03/76/343440376.db2.gz OYVARGPTHKMLSU-SECBINFHSA-N 1 1 152.241 0.351 10 30 ACEEMO C#CCC[NH2+][C@H]1CCCNC1 69768224 343440905 /nfs/dbraw/zinc/44/09/05/343440905.db2.gz OYVARGPTHKMLSU-VIFPVBQESA-N 1 1 152.241 0.351 10 30 ACEEMO CC1(C)CCC[N@@H+](C/C(N)=N/O)C1 69793424 343441692 /nfs/dbraw/zinc/44/16/92/343441692.db2.gz ARYDJZSCJKOVMP-UHFFFAOYSA-N 1 1 185.271 0.855 10 30 ACEEMO CC1(C)C[C@@]([NH3+])(C#N)CCO1 69892708 343451422 /nfs/dbraw/zinc/45/14/22/343451422.db2.gz SLHJLZWPPXXOQM-MRVPVSSYSA-N 1 1 154.213 0.796 10 30 ACEEMO CC1(C)C[C@]([NH3+])(C#N)CCO1 69892706 343451440 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FASAAUSUYGXURH-UHFFFAOYSA-N 1 1 167.256 0.536 10 30 ACEEMO CC[N@H+]1CCN(C(=O)CC#N)C[C@@H]1C 82484998 343605151 /nfs/dbraw/zinc/60/51/51/343605151.db2.gz BDJWHJDQGKZEGT-VIFPVBQESA-N 1 1 195.266 0.453 10 30 ACEEMO CC[N@H+]1CCN(CCC#N)C[C@@H]1C 82478111 343605207 /nfs/dbraw/zinc/60/52/07/343605207.db2.gz DEJAIFYMPXWSBP-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CC[N@H+]1CCN(C(=O)CC#N)C[C@H]1C 82484999 343605474 /nfs/dbraw/zinc/60/54/74/343605474.db2.gz BDJWHJDQGKZEGT-SECBINFHSA-N 1 1 195.266 0.453 10 30 ACEEMO CC#CC[N@@H+]1CC[C@@H](C(=O)OC)C1 83825793 343625033 /nfs/dbraw/zinc/62/50/33/343625033.db2.gz JJGMEDXTAHBNPN-SECBINFHSA-N 1 1 181.235 0.505 10 30 ACEEMO CC#CC[N@@H+]1CC[C@H](C(=O)OC)C1 83825792 343625125 /nfs/dbraw/zinc/62/51/25/343625125.db2.gz JJGMEDXTAHBNPN-VIFPVBQESA-N 1 1 181.235 0.505 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1CN(C)CC#N 86188609 343649972 /nfs/dbraw/zinc/64/99/72/343649972.db2.gz LPRUAGLSQIZTBP-SNVBAGLBSA-N 1 1 181.283 0.926 10 30 ACEEMO CC[N@H+]1CCC[C@H]1CN(C)CC#N 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0.751 10 30 ACEEMO C=CCN1C[C@H]2C[NH2+]C[C@@H]2C1 88287706 343669733 /nfs/dbraw/zinc/66/97/33/343669733.db2.gz CIYDUCQVCJHTDY-RKDXNWHRSA-N 1 1 152.241 0.324 10 30 ACEEMO C=CCN1C[C@@H]2C[NH2+]C[C@H]2C1 88287709 343669969 /nfs/dbraw/zinc/66/99/69/343669969.db2.gz CIYDUCQVCJHTDY-IUCAKERBSA-N 1 1 152.241 0.324 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](C(=O)OC)C1 88300461 343670409 /nfs/dbraw/zinc/67/04/09/343670409.db2.gz IOIRORIRUSKCFX-QMMMGPOBSA-N 1 1 169.224 0.667 10 30 ACEEMO COC(=O)[C@H]1CC[N@@H+](CCCC#N)C1 88300498 343670566 /nfs/dbraw/zinc/67/05/66/343670566.db2.gz QRLAHHVARDIEML-VIFPVBQESA-N 1 1 196.250 0.785 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H](C(=O)OC)C1 88300458 343670599 /nfs/dbraw/zinc/67/05/99/343670599.db2.gz IOIRORIRUSKCFX-MRVPVSSYSA-N 1 1 169.224 0.667 10 30 ACEEMO COC(=O)[C@@H]1CC[N@@H+](CCCC#N)C1 88300496 343670614 /nfs/dbraw/zinc/67/06/14/343670614.db2.gz QRLAHHVARDIEML-SECBINFHSA-N 1 1 196.250 0.785 10 30 ACEEMO C#CCC([NH3+])(CC#C)C(=O)OCC 90462782 343675746 /nfs/dbraw/zinc/67/57/46/343675746.db2.gz WBORFVHPRKKXJI-UHFFFAOYSA-N 1 1 179.219 0.294 10 30 ACEEMO CC#CC[N@@H+]1CCC[C@H](C(=O)OC)C1 97989606 343704071 /nfs/dbraw/zinc/70/40/71/343704071.db2.gz IKFYPSIFJAUOCA-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO C[C@H]1CC(O)=C(C=O)C[N@H+]1C 100207018 343712703 /nfs/dbraw/zinc/71/27/03/343712703.db2.gz CAROYGIOJQWLNR-YXXZKMSWSA-N 1 1 155.197 0.721 10 30 ACEEMO CN1CC[N@H+](C)C(C)(C)/C1=N\O 100281146 343714487 /nfs/dbraw/zinc/71/44/87/343714487.db2.gz SPIQDTWYECADJS-VQHVLOKHSA-N 1 1 171.244 0.430 10 30 ACEEMO CN1CC[N@@H+](C)C(C)(C)/C1=N\O 100281146 343714489 /nfs/dbraw/zinc/71/44/89/343714489.db2.gz SPIQDTWYECADJS-VQHVLOKHSA-N 1 1 171.244 0.430 10 30 ACEEMO CC[N@@H+](C)CC=O 105789407 343737125 /nfs/dbraw/zinc/73/71/25/343737125.db2.gz OILXFTZDKDHPCW-UHFFFAOYSA-N 1 1 101.149 0.137 10 30 ACEEMO CC(C)[N@@H+](C)CC=O 105789385 343737205 /nfs/dbraw/zinc/73/72/05/343737205.db2.gz WEWSSDHQFUAMOL-UHFFFAOYSA-N 1 1 115.176 0.526 10 30 ACEEMO CCC[N@@H+](CC)CC=O 105789415 343737229 /nfs/dbraw/zinc/73/72/29/343737229.db2.gz HMWOWLARCMTRSS-UHFFFAOYSA-N 1 1 129.203 0.917 10 30 ACEEMO CN1CCC([N@H+](C)CC=O)CC1 105789394 343737257 /nfs/dbraw/zinc/73/72/57/343737257.db2.gz LWYFTTMUTACNHA-UHFFFAOYSA-N 1 1 170.256 0.211 10 30 ACEEMO CN1CCC([N@@H+](C)CC=O)CC1 105789394 343737258 /nfs/dbraw/zinc/73/72/58/343737258.db2.gz LWYFTTMUTACNHA-UHFFFAOYSA-N 1 1 170.256 0.211 10 30 ACEEMO O=CC[N@@H+]1C[C@H]2C[C@H]2C1 107114631 343740170 /nfs/dbraw/zinc/74/01/70/343740170.db2.gz GNRRCKHWCQNBPA-KNVOCYPGSA-N 1 1 125.171 0.137 10 30 ACEEMO C[C@@H](S)[NH+](C)C 115300930 343766024 /nfs/dbraw/zinc/76/60/24/343766024.db2.gz PURYCGFBBYVQEQ-SCSAIBSYSA-N 1 1 105.206 0.824 10 30 ACEEMO C[C@H](S)[NH+](C)C 115300932 343766175 /nfs/dbraw/zinc/76/61/75/343766175.db2.gz PURYCGFBBYVQEQ-BYPYZUCNSA-N 1 1 105.206 0.824 10 30 ACEEMO CC#CC[N@@H+]1CCC[C@@H](C(=O)OC)C1 116325278 343769002 /nfs/dbraw/zinc/76/90/02/343769002.db2.gz IKFYPSIFJAUOCA-SNVBAGLBSA-N 1 1 195.262 0.895 10 30 ACEEMO CCOC(=O)C#CC[NH+]1CCCC1 116411532 343769776 /nfs/dbraw/zinc/76/97/76/343769776.db2.gz DJHMTJLRTLOURD-UHFFFAOYSA-N 1 1 181.235 0.649 10 30 ACEEMO C=CC[N@H+](CCO)CCOC 122644716 343780412 /nfs/dbraw/zinc/78/04/12/343780412.db2.gz DIRXLXIXAOGNIV-UHFFFAOYSA-N 1 1 159.229 0.113 10 30 ACEEMO C=C(C)C[N@H+](CCO)CCOC 122651811 343780663 /nfs/dbraw/zinc/78/06/63/343780663.db2.gz GUQYHRGOWJHFHI-UHFFFAOYSA-N 1 1 173.256 0.503 10 30 ACEEMO C[N@H+](CCC#N)CC1(O)CCOCC1 123791860 343784662 /nfs/dbraw/zinc/78/46/62/343784662.db2.gz NGCBFEIERAMDEI-UHFFFAOYSA-N 1 1 198.266 0.373 10 30 ACEEMO C[N@@H+](CCC#N)CC1(O)CCOCC1 123791860 343784665 /nfs/dbraw/zinc/78/46/65/343784665.db2.gz NGCBFEIERAMDEI-UHFFFAOYSA-N 1 1 198.266 0.373 10 30 ACEEMO C[C@@H](CO)[N@@H+](C)CC1(CC#N)CC1 124195473 343785984 /nfs/dbraw/zinc/78/59/84/343785984.db2.gz FHUPPCARNZZXRU-VIFPVBQESA-N 1 1 182.267 0.993 10 30 ACEEMO Cn1ccc(C[NH2+]CCCC#N)n1 124753346 343787414 /nfs/dbraw/zinc/78/74/14/343787414.db2.gz HYJRMQDAGHROCI-UHFFFAOYSA-N 1 1 178.239 0.813 10 30 ACEEMO N#C[C@H](N)Cn1c[nH+]c2c1CCCC2 126919918 343800421 /nfs/dbraw/zinc/80/04/21/343800421.db2.gz UYOCNZMTJUYSAQ-QMMMGPOBSA-N 1 1 190.250 0.613 10 30 ACEEMO N/C(Cn1c[nH+]c2c1CCCC2)=N\O 127333927 343810355 /nfs/dbraw/zinc/81/03/55/343810355.db2.gz VDIURCVTBSMKQN-UHFFFAOYSA-N 1 1 194.238 0.508 10 30 ACEEMO C[N@@H+](C/C(N)=N/O)C1CCC1 127464248 343811780 /nfs/dbraw/zinc/81/17/80/343811780.db2.gz YBBPEFBTQMFEON-UHFFFAOYSA-N 1 1 157.217 0.217 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)C1CCC1 127463469 343811874 /nfs/dbraw/zinc/81/18/74/343811874.db2.gz UEFVUBSKBANACU-LURJTMIESA-N 1 1 171.244 0.606 10 30 ACEEMO C[C@H]1C[N@@H+](CCS)CC[C@@H]1O 127622650 343815528 /nfs/dbraw/zinc/81/55/28/343815528.db2.gz XKRMGOZRPMZFOG-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1C[N@@H+](CCS)CC[C@@H]1O 127622443 343815899 /nfs/dbraw/zinc/81/58/99/343815899.db2.gz XKRMGOZRPMZFOG-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1C[NH+](C[C@@H]2CO2)C[C@@H](C)N1C 127734136 343817538 /nfs/dbraw/zinc/81/75/38/343817538.db2.gz DNHUUSIKTWZHCC-OPRDCNLKSA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@H]1C[NH+](C[C@@H]2CO2)C[C@H](C)N1C 127733932 343817809 /nfs/dbraw/zinc/81/78/09/343817809.db2.gz DNHUUSIKTWZHCC-LPEHRKFASA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@H]1CN(C[C@@H]2CO2)C[C@@H](C)[N@H+]1C 127733705 343817853 /nfs/dbraw/zinc/81/78/53/343817853.db2.gz DNHUUSIKTWZHCC-KXUCPTDWSA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@H]1C[N@H+](C[C@@H]2CO2)C[C@@H](C)N1C 127733705 343817856 /nfs/dbraw/zinc/81/78/56/343817856.db2.gz DNHUUSIKTWZHCC-KXUCPTDWSA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@H]1C[N@@H+](C[C@@H]2CO2)C[C@@H](C)N1C 127733705 343817858 /nfs/dbraw/zinc/81/78/58/343817858.db2.gz DNHUUSIKTWZHCC-KXUCPTDWSA-N 1 1 184.283 0.410 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc(C2CC2)no1 127745164 343818169 /nfs/dbraw/zinc/81/81/69/343818169.db2.gz AHOQYYAOTPHXTL-ZETCQYMHSA-N 1 1 177.207 0.970 10 30 ACEEMO C#CC[C@H]([NH3+])c1nc(C)no1 127742940 343818234 /nfs/dbraw/zinc/81/82/34/343818234.db2.gz BCRUAPSDXFNWGR-LURJTMIESA-N 1 1 151.169 0.401 10 30 ACEEMO C=CC[C@H]([NH3+])c1nc(N)no1 127788590 343819142 /nfs/dbraw/zinc/81/91/42/343819142.db2.gz NMWKCEAECWLGHD-BYPYZUCNSA-N 1 1 154.173 0.228 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nc(C2CC2)no1 127745426 343818417 /nfs/dbraw/zinc/81/84/17/343818417.db2.gz AHOQYYAOTPHXTL-SSDOTTSWSA-N 1 1 177.207 0.970 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nc(C)no1 127742746 343818497 /nfs/dbraw/zinc/81/84/97/343818497.db2.gz BCRUAPSDXFNWGR-ZCFIWIBFSA-N 1 1 151.169 0.401 10 30 ACEEMO C[C@H]1CN(CC=O)C[C@@H](C)[N@H+]1C 127793802 343818947 /nfs/dbraw/zinc/81/89/47/343818947.db2.gz OHNQOVXTUXTTNZ-DTORHVGOSA-N 1 1 170.256 0.210 10 30 ACEEMO C=CC[C@@H]([NH3+])c1nc(N)no1 127788822 343819053 /nfs/dbraw/zinc/81/90/53/343819053.db2.gz NMWKCEAECWLGHD-SCSAIBSYSA-N 1 1 154.173 0.228 10 30 ACEEMO CC[C@H](C#N)[C@]1(O)C[C@H](C)[N@@H+](C)C1 127915030 343820925 /nfs/dbraw/zinc/82/09/25/343820925.db2.gz YGUREMRURRDBMK-AEJSXWLSSA-N 1 1 182.267 0.991 10 30 ACEEMO C[N@@H+](CCO)Cc1ccc(C#N)o1 127914941 343821014 /nfs/dbraw/zinc/82/10/14/343821014.db2.gz SMIXJYKPMVTAHW-UHFFFAOYSA-N 1 1 180.207 0.575 10 30 ACEEMO C[C@@H]1C[C@](O)(C(C)(C)C#N)C[N@H+]1C 127920244 343821096 /nfs/dbraw/zinc/82/10/96/343821096.db2.gz MHLWIYWIHHYJFR-PSASIEDQSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H]1C[C@@](O)(C(C)(C)C#N)C[N@H+]1C 127920892 343821124 /nfs/dbraw/zinc/82/11/24/343821124.db2.gz MHLWIYWIHHYJFR-WPRPVWTQSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H]1C[C@](O)(C(C)(C)C#N)C[N@H+]1C 127920465 343821154 /nfs/dbraw/zinc/82/11/54/343821154.db2.gz MHLWIYWIHHYJFR-WCBMZHEXSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H]1C[C@@](O)(C(C)(C)C#N)C[N@H+]1C 127920678 343821193 /nfs/dbraw/zinc/82/11/93/343821193.db2.gz MHLWIYWIHHYJFR-SCZZXKLOSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H]1C[N@@H+](CCS)C[C@@H](C)N1C 127970981 343822563 /nfs/dbraw/zinc/82/25/63/343822563.db2.gz DLQMOOZVPNXQSU-DTORHVGOSA-N 1 1 188.340 0.941 10 30 ACEEMO C[C@@H](CO)C[N@@H+](C)[C@H](C)CC#N 128304787 343828557 /nfs/dbraw/zinc/82/85/57/343828557.db2.gz DFLCXCWEJLPLOU-RKDXNWHRSA-N 1 1 170.256 0.849 10 30 ACEEMO C[C@@H](CC#N)[N@H+](C)C[C@@H](C)CO 128304576 343828713 /nfs/dbraw/zinc/82/87/13/343828713.db2.gz DFLCXCWEJLPLOU-BDAKNGLRSA-N 1 1 170.256 0.849 10 30 ACEEMO CC#CC[N@@H+](C)CC[C@H](C)O 128423330 343831169 /nfs/dbraw/zinc/83/11/69/343831169.db2.gz NZVRRZYWMMYSNR-VIFPVBQESA-N 1 1 155.241 0.712 10 30 ACEEMO CC#CC[N@@H+](C)CC[C@@H](C)O 128423090 343831179 /nfs/dbraw/zinc/83/11/79/343831179.db2.gz NZVRRZYWMMYSNR-SECBINFHSA-N 1 1 155.241 0.712 10 30 ACEEMO C#CC[N@@H+](CC)CCCO 128487693 343832497 /nfs/dbraw/zinc/83/24/97/343832497.db2.gz GPVDCRHUQGQCID-UHFFFAOYSA-N 1 1 141.214 0.324 10 30 ACEEMO C=CCCN[C@H](C)C[NH2+]C 128979885 343841785 /nfs/dbraw/zinc/84/17/85/343841785.db2.gz RLCSLCHWIPORGY-MRVPVSSYSA-N 1 1 142.246 0.760 10 30 ACEEMO C=CCCCNCC[NH2+]C 128968590 343841934 /nfs/dbraw/zinc/84/19/34/343841934.db2.gz GYGHTCMPPQYCNM-UHFFFAOYSA-N 1 1 142.246 0.762 10 30 ACEEMO C=CCCN[C@@H](C)C[NH2+]C 128979644 343841954 /nfs/dbraw/zinc/84/19/54/343841954.db2.gz RLCSLCHWIPORGY-QMMMGPOBSA-N 1 1 142.246 0.760 10 30 ACEEMO C=CCCNCC[NH2+]C 128968391 343842016 /nfs/dbraw/zinc/84/20/16/343842016.db2.gz ACJKYPLQLRKSMD-UHFFFAOYSA-N 1 1 128.219 0.372 10 30 ACEEMO C#CC[NH2+]CC(C)(C)C#N 129158792 343845020 /nfs/dbraw/zinc/84/50/20/343845020.db2.gz BWWIXPZYOVEKTA-UHFFFAOYSA-N 1 1 136.198 0.759 10 30 ACEEMO C#CCN[C@@H]1CC[N@@H+](C)[C@H](C)C1 129697233 343855320 /nfs/dbraw/zinc/85/53/20/343855320.db2.gz STYIDNLTMAFVGI-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[NH2+][C@@H]1CCN(C)[C@H](C)C1 129697233 343855323 /nfs/dbraw/zinc/85/53/23/343855323.db2.gz STYIDNLTMAFVGI-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C)[C@H](C)C1 129697705 343855367 /nfs/dbraw/zinc/85/53/67/343855367.db2.gz STYIDNLTMAFVGI-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[NH2+][C@H]1CCN(C)[C@H](C)C1 129697705 343855369 /nfs/dbraw/zinc/85/53/69/343855369.db2.gz STYIDNLTMAFVGI-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C)[C@@H](C)C1 129697939 343855450 /nfs/dbraw/zinc/85/54/50/343855450.db2.gz STYIDNLTMAFVGI-UWVGGRQHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[NH2+][C@H]1CCN(C)[C@@H](C)C1 129697939 343855452 /nfs/dbraw/zinc/85/54/52/343855452.db2.gz STYIDNLTMAFVGI-UWVGGRQHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CCN(C)C[C@H]1CCC[C@@H]1[NH3+] 130299421 343866210 /nfs/dbraw/zinc/86/62/10/343866210.db2.gz WFCCXUDNECVAKI-ZJUUUORDSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CC[N@@H+](C)Cc1ccc(N)cn1 130291865 343866296 /nfs/dbraw/zinc/86/62/96/343866296.db2.gz UYBKWEFUMRMLSG-UHFFFAOYSA-N 1 1 175.235 0.729 10 30 ACEEMO C#CC[N@H+](C)Cc1ccc(N)cn1 130291865 343866297 /nfs/dbraw/zinc/86/62/97/343866297.db2.gz UYBKWEFUMRMLSG-UHFFFAOYSA-N 1 1 175.235 0.729 10 30 ACEEMO C#CCN(C)C[C@@H]1CCC[C@@H]1[NH3+] 130299204 343866312 /nfs/dbraw/zinc/86/63/12/343866312.db2.gz WFCCXUDNECVAKI-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO CC1=NN(CCC#N)C(=O)C1[NH3+] 130775354 343875190 /nfs/dbraw/zinc/87/51/90/343875190.db2.gz OVZBVIGRVLTNNY-UHFFFAOYSA-N 1 1 166.184 0.393 10 30 ACEEMO C#CCN(C)[C@H]1CC[C@@H]1C[NH3+] 130874354 343877033 /nfs/dbraw/zinc/87/70/33/343877033.db2.gz VZCVDWRBQXGCLA-BDAKNGLRSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN(C)[C@@H]1CC[C@@H]1C[NH3+] 130874156 343877269 /nfs/dbraw/zinc/87/72/69/343877269.db2.gz VZCVDWRBQXGCLA-RKDXNWHRSA-N 1 1 152.241 0.289 10 30 ACEEMO N/C(NCc1ccoc1)=[NH+]/O 130872156 343877295 /nfs/dbraw/zinc/87/72/95/343877295.db2.gz NFGMERWRKKGHCF-UHFFFAOYSA-N 1 1 155.157 0.073 10 30 ACEEMO C#C[C@@H]([NH3+])c1ncccc1F 131313905 343884043 /nfs/dbraw/zinc/88/40/43/343884043.db2.gz IQFYPUSEAKMPDL-SSDOTTSWSA-N 1 1 150.156 0.854 10 30 ACEEMO C=CCN(C)CC[C@@H](C)[NH3+] 131458722 343885921 /nfs/dbraw/zinc/88/59/21/343885921.db2.gz GUORTYQDVUAJHN-MRVPVSSYSA-N 1 1 142.246 0.842 10 30 ACEEMO C=CCN(C)CC[C@H](C)[NH3+] 131458527 343885970 /nfs/dbraw/zinc/88/59/70/343885970.db2.gz GUORTYQDVUAJHN-QMMMGPOBSA-N 1 1 142.246 0.842 10 30 ACEEMO Cc1cc(C(N)=[NH+]N)c(F)cc1F 132038449 343892907 /nfs/dbraw/zinc/89/29/07/343892907.db2.gz KRPZWQVZWWDNKB-UHFFFAOYSA-N 1 1 185.177 0.852 10 30 ACEEMO C[C@@H]1CC[N@H+](C[C@H](N)C#N)C[C@@H]1C 132106486 343894330 /nfs/dbraw/zinc/89/43/30/343894330.db2.gz XVIKBOFWPSTXBS-KXUCPTDWSA-N 1 1 181.283 0.815 10 30 ACEEMO C[C@@H]1CC[N@@H+](C[C@H](N)C#N)C[C@@H]1C 132106486 343894331 /nfs/dbraw/zinc/89/43/31/343894331.db2.gz XVIKBOFWPSTXBS-KXUCPTDWSA-N 1 1 181.283 0.815 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C)C[C@H]1C 132153627 343895146 /nfs/dbraw/zinc/89/51/46/343895146.db2.gz SBGDLZQMOSQHGF-ZJUUUORDSA-N 1 1 166.268 0.549 10 30 ACEEMO C#CCN[C@H]1CC[N@H+](C)C[C@H]1C 132153627 343895147 /nfs/dbraw/zinc/89/51/47/343895147.db2.gz SBGDLZQMOSQHGF-ZJUUUORDSA-N 1 1 166.268 0.549 10 30 ACEEMO C#CCN[C@H]1CC[N@@H+](C)C[C@@H]1C 132153796 343895162 /nfs/dbraw/zinc/89/51/62/343895162.db2.gz SBGDLZQMOSQHGF-UWVGGRQHSA-N 1 1 166.268 0.549 10 30 ACEEMO C#CCN[C@H]1CC[N@H+](C)C[C@@H]1C 132153796 343895163 /nfs/dbraw/zinc/89/51/63/343895163.db2.gz SBGDLZQMOSQHGF-UWVGGRQHSA-N 1 1 166.268 0.549 10 30 ACEEMO C=C[C@@H](N)[C@@H]1C[N@H+](C)CCCN1C 132289989 343895957 /nfs/dbraw/zinc/89/59/57/343895957.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 1 1 183.299 0.136 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@H+](C)CCCN1C 132268596 343896113 /nfs/dbraw/zinc/89/61/13/343896113.db2.gz DNOCHVJEPFOPET-VIFPVBQESA-N 1 1 182.267 0.377 10 30 ACEEMO C#CCC(=O)[C@@H]1C[N@H+](C)CCCN1C 132261325 343896132 /nfs/dbraw/zinc/89/61/32/343896132.db2.gz FMNOZMWMFZBSIG-JTQLQIEISA-N 1 1 194.278 0.215 10 30 ACEEMO C#CC[C@@H](O)[C@@H]1CN(C)CCC[N@H+]1C 132281379 343896143 /nfs/dbraw/zinc/89/61/43/343896143.db2.gz KCGFXHWMRHLXOC-WDEREUQCSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CC[C@@H](O)[C@@H]1C[N@@H+](C)CCCN1C 132281379 343896144 /nfs/dbraw/zinc/89/61/44/343896144.db2.gz KCGFXHWMRHLXOC-WDEREUQCSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CC[C@@H](O)[C@@H]1C[N@H+](C)CCCN1C 132281379 343896145 /nfs/dbraw/zinc/89/61/45/343896145.db2.gz KCGFXHWMRHLXOC-WDEREUQCSA-N 1 1 196.294 0.007 10 30 ACEEMO CNC(=[NH+]N)c1cccc(C)c1F 132285593 343896375 /nfs/dbraw/zinc/89/63/75/343896375.db2.gz MKSYHEIIOSUBLQ-UHFFFAOYSA-N 1 1 181.214 0.974 10 30 ACEEMO C[C@@H]1C[N@@H+](CCS)C[C@@H]1N(C)C 132539824 343900164 /nfs/dbraw/zinc/90/01/64/343900164.db2.gz WANWWLWANAOFOJ-BDAKNGLRSA-N 1 1 188.340 0.798 10 30 ACEEMO C[C@@H]1CN(CCS)C[C@@H]1[NH+](C)C 132539824 343900165 /nfs/dbraw/zinc/90/01/65/343900165.db2.gz WANWWLWANAOFOJ-BDAKNGLRSA-N 1 1 188.340 0.798 10 30 ACEEMO C[C@H]1C[N@@H+](CCS)C[C@@H]1N(C)C 132540022 343900371 /nfs/dbraw/zinc/90/03/71/343900371.db2.gz WANWWLWANAOFOJ-IUCAKERBSA-N 1 1 188.340 0.798 10 30 ACEEMO C[C@H]1CN(CCS)C[C@@H]1[NH+](C)C 132540022 343900373 /nfs/dbraw/zinc/90/03/73/343900373.db2.gz WANWWLWANAOFOJ-IUCAKERBSA-N 1 1 188.340 0.798 10 30 ACEEMO CCc1nnc(C)cc1C(NC)=[NH+]N 132597439 343901331 /nfs/dbraw/zinc/90/13/31/343901331.db2.gz GXLXDVUWTSTRDP-UHFFFAOYSA-N 1 1 193.254 0.187 10 30 ACEEMO CCNC(=[NH+]N)c1cc(C)nnc1C 132598300 343901396 /nfs/dbraw/zinc/90/13/96/343901396.db2.gz QQOQLSSYHFHNHB-UHFFFAOYSA-N 1 1 193.254 0.323 10 30 ACEEMO C=C[C@H]([NH3+])c1ncc(C)cn1 132628729 343901850 /nfs/dbraw/zinc/90/18/50/343901850.db2.gz KCBCBLYGJZZNHI-ZETCQYMHSA-N 1 1 149.197 0.971 10 30 ACEEMO O=CC[N@@H+]1C[C@H]2CCC[C@H]2C1 132944675 343908420 /nfs/dbraw/zinc/90/84/20/343908420.db2.gz BXMYCYYVBTTWKN-DTORHVGOSA-N 1 1 153.225 0.917 10 30 ACEEMO C[C@H]1C[N@H+](CC[C@@H](N)C#N)C[C@@H](C)O1 133310340 343915773 /nfs/dbraw/zinc/91/57/73/343915773.db2.gz UGTSXNPCXWPHCZ-KXUCPTDWSA-N 1 1 197.282 0.337 10 30 ACEEMO C[C@H]1C[N@@H+](CC[C@@H](N)C#N)C[C@@H](C)O1 133310340 343915775 /nfs/dbraw/zinc/91/57/75/343915775.db2.gz UGTSXNPCXWPHCZ-KXUCPTDWSA-N 1 1 197.282 0.337 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](C)[C@@H](N(C)C)C1 133426836 343918924 /nfs/dbraw/zinc/91/89/24/343918924.db2.gz VOYRIMMLAYPGBY-MNOVXSKESA-N 1 1 180.295 0.892 10 30 ACEEMO C#CCCN1C[C@@H](C)[C@@H]([NH+](C)C)C1 133426836 343918926 /nfs/dbraw/zinc/91/89/26/343918926.db2.gz VOYRIMMLAYPGBY-MNOVXSKESA-N 1 1 180.295 0.892 10 30 ACEEMO C#CC[NH2+]C1(CN)C[C@@H](C)O[C@H](C)C1 133457291 343919318 /nfs/dbraw/zinc/91/93/18/343919318.db2.gz GTPDQEZAFOMZNT-NXEZZACHSA-N 1 1 196.294 0.494 10 30 ACEEMO C[C@@H]1CC([NH3+])(C#N)C[C@@H](C)O1 133464428 343919343 /nfs/dbraw/zinc/91/93/43/343919343.db2.gz WWCPZKLPHCMOSM-RNFRBKRXSA-N 1 1 154.213 0.795 10 30 ACEEMO C[C@H]1CC([NH3+])(C#N)C[C@H](C)O1 133464252 343919473 /nfs/dbraw/zinc/91/94/73/343919473.db2.gz WWCPZKLPHCMOSM-BQBZGAKWSA-N 1 1 154.213 0.795 10 30 ACEEMO C#CC[NH2+]C1(CN)C[C@H](C)O[C@@H](C)C1 133457081 343919452 /nfs/dbraw/zinc/91/94/52/343919452.db2.gz GTPDQEZAFOMZNT-UWVGGRQHSA-N 1 1 196.294 0.494 10 30 ACEEMO C[C@H]1OCC[C@@H]1[N@H+](C)CC=O 133525311 343920785 /nfs/dbraw/zinc/92/07/85/343920785.db2.gz ZLRRTVAEHFZISM-SFYZADRCSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1OCC[C@@H]1[N@@H+](C)CC=O 133525311 343920787 /nfs/dbraw/zinc/92/07/87/343920787.db2.gz ZLRRTVAEHFZISM-SFYZADRCSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1OCC[C@H]1[N@H+](C)CC=O 133524914 343920941 /nfs/dbraw/zinc/92/09/41/343920941.db2.gz ZLRRTVAEHFZISM-HTQZYQBOSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1OCC[C@H]1[N@@H+](C)CC=O 133524914 343920943 /nfs/dbraw/zinc/92/09/43/343920943.db2.gz ZLRRTVAEHFZISM-HTQZYQBOSA-N 1 1 157.213 0.295 10 30 ACEEMO C[N@@H+](C[C@@H]1CO1)[C@@H]1CCOC1 133516796 343920973 /nfs/dbraw/zinc/92/09/73/343920973.db2.gz BJKILQWYSSLGQX-HTQZYQBOSA-N 1 1 157.213 0.106 10 30 ACEEMO C[C@@H]1OCC[C@@H]1[N@H+](C)CC=O 133525498 343921001 /nfs/dbraw/zinc/92/10/01/343921001.db2.gz ZLRRTVAEHFZISM-YUMQZZPRSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@@H]1OCC[C@@H]1[N@@H+](C)CC=O 133525498 343921004 /nfs/dbraw/zinc/92/10/04/343921004.db2.gz ZLRRTVAEHFZISM-YUMQZZPRSA-N 1 1 157.213 0.295 10 30 ACEEMO C[N@@H+](C[C@H]1CO1)[C@@H]1CCOC1 133517028 343921054 /nfs/dbraw/zinc/92/10/54/343921054.db2.gz BJKILQWYSSLGQX-SFYZADRCSA-N 1 1 157.213 0.106 10 30 ACEEMO C[C@@H]1OCC[C@H]1[N@H+](C)CC=O 133525120 343921097 /nfs/dbraw/zinc/92/10/97/343921097.db2.gz ZLRRTVAEHFZISM-JGVFFNPUSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@@H]1OCC[C@H]1[N@@H+](C)CC=O 133525120 343921099 /nfs/dbraw/zinc/92/10/99/343921099.db2.gz ZLRRTVAEHFZISM-JGVFFNPUSA-N 1 1 157.213 0.295 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CCO[C@@H]1C 133538638 343921437 /nfs/dbraw/zinc/92/14/37/343921437.db2.gz JUISCFDXZRPJRT-BDAKNGLRSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[N@H+](C)[C@H]1CCO[C@H]1C 133538825 343921513 /nfs/dbraw/zinc/92/15/13/343921513.db2.gz JUISCFDXZRPJRT-IUCAKERBSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCO[C@H]1C 133538466 343921553 /nfs/dbraw/zinc/92/15/53/343921553.db2.gz JUISCFDXZRPJRT-DTWKUNHWSA-N 1 1 153.225 0.729 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCO[C@@H]1C 133538250 343921838 /nfs/dbraw/zinc/92/18/38/343921838.db2.gz JUISCFDXZRPJRT-RKDXNWHRSA-N 1 1 153.225 0.729 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCNC[C@H]1C 133560028 343921991 /nfs/dbraw/zinc/92/19/91/343921991.db2.gz JFJORPMYPRPYRB-RKDXNWHRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCNC[C@H]1C 133560028 343921993 /nfs/dbraw/zinc/92/19/93/343921993.db2.gz JFJORPMYPRPYRB-RKDXNWHRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCNC[C@@H]1C 133556968 343922085 /nfs/dbraw/zinc/92/20/85/343922085.db2.gz JFJORPMYPRPYRB-BDAKNGLRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCNC[C@@H]1C 133556968 343922089 /nfs/dbraw/zinc/92/20/89/343922089.db2.gz JFJORPMYPRPYRB-BDAKNGLRSA-N 1 1 154.257 0.855 10 30 ACEEMO C[C@@H]1CCO[C@@H](C#N)C[NH2+]1 133834784 343927601 /nfs/dbraw/zinc/92/76/01/343927601.db2.gz BFVOIJPEHLNWGJ-RQJHMYQMSA-N 1 1 140.186 0.277 10 30 ACEEMO C[C@H]1CCO[C@H](C#N)C[NH2+]1 133834554 343927618 /nfs/dbraw/zinc/92/76/18/343927618.db2.gz BFVOIJPEHLNWGJ-NKWVEPMBSA-N 1 1 140.186 0.277 10 30 ACEEMO C[C@H]1CCO[C@@H](C#N)C[NH2+]1 133835016 343927622 /nfs/dbraw/zinc/92/76/22/343927622.db2.gz BFVOIJPEHLNWGJ-BQBZGAKWSA-N 1 1 140.186 0.277 10 30 ACEEMO C[C@@H]1CCO[C@H](C#N)C[NH2+]1 133834359 343927839 /nfs/dbraw/zinc/92/78/39/343927839.db2.gz BFVOIJPEHLNWGJ-RNFRBKRXSA-N 1 1 140.186 0.277 10 30 ACEEMO C#CCNC(=O)[C@@H]([NH3+])c1cccs1 133956688 343930556 /nfs/dbraw/zinc/93/05/56/343930556.db2.gz YJRYKZSUMVHDKT-QMMMGPOBSA-N 1 1 194.259 0.497 10 30 ACEEMO C#CCNC(=O)[C@H]([NH3+])c1cccs1 133956497 343930571 /nfs/dbraw/zinc/93/05/71/343930571.db2.gz YJRYKZSUMVHDKT-MRVPVSSYSA-N 1 1 194.259 0.497 10 30 ACEEMO N#CCNC(=O)[C@H]([NH3+])c1cccs1 134006031 343931557 /nfs/dbraw/zinc/93/15/57/343931557.db2.gz RIOFKECPLOKBKB-SSDOTTSWSA-N 1 1 195.247 0.388 10 30 ACEEMO C#CC[N@@H+]1CCCC2(C1)OCCO2 134004784 343931676 /nfs/dbraw/zinc/93/16/76/343931676.db2.gz IAMYOWKDKKGRRC-UHFFFAOYSA-N 1 1 181.235 0.459 10 30 ACEEMO C#CC[N@H+]1CCCC2(C1)OCCO2 134004784 343931678 /nfs/dbraw/zinc/93/16/78/343931678.db2.gz IAMYOWKDKKGRRC-UHFFFAOYSA-N 1 1 181.235 0.459 10 30 ACEEMO C#C[C@@]1(O)C[C@H](C)[N@H+](C)C1 134095597 343933530 /nfs/dbraw/zinc/93/35/30/343933530.db2.gz UNCBEENEMCVYNC-JGVFFNPUSA-N 1 1 139.198 0.075 10 30 ACEEMO C#C[C@]1(O)C[C@@H](C)[N@H+](C)C1 134095801 343933541 /nfs/dbraw/zinc/93/35/41/343933541.db2.gz UNCBEENEMCVYNC-SFYZADRCSA-N 1 1 139.198 0.075 10 30 ACEEMO C#C[C@@]1(O)C[C@@H](C)[N@H+](C)C1 134095392 343933623 /nfs/dbraw/zinc/93/36/23/343933623.db2.gz UNCBEENEMCVYNC-HTQZYQBOSA-N 1 1 139.198 0.075 10 30 ACEEMO C#C[C@]1(O)C[C@H](C)[N@H+](C)C1 134096026 343933683 /nfs/dbraw/zinc/93/36/83/343933683.db2.gz UNCBEENEMCVYNC-YUMQZZPRSA-N 1 1 139.198 0.075 10 30 ACEEMO C[N@H+]1CCC[C@H](NCCC#N)C1 134245112 343938021 /nfs/dbraw/zinc/93/80/21/343938021.db2.gz GRTLUTUACFRTJP-VIFPVBQESA-N 1 1 167.256 0.584 10 30 ACEEMO CN1CCC[C@H]([NH2+]CCC#N)C1 134245112 343938023 /nfs/dbraw/zinc/93/80/23/343938023.db2.gz GRTLUTUACFRTJP-VIFPVBQESA-N 1 1 167.256 0.584 10 30 ACEEMO C#CCC[C@]1(O)CCC[N@H+](C)C1 134350777 343941027 /nfs/dbraw/zinc/94/10/27/343941027.db2.gz QCJFYRXVQYKYSW-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO C#CCC[C@@]1(O)CCC[N@H+](C)C1 134350751 343941231 /nfs/dbraw/zinc/94/12/31/343941231.db2.gz QCJFYRXVQYKYSW-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO CC[C@@H](C#N)[C@]1(O)CCC[N@@H+](C)C1 134369011 343941814 /nfs/dbraw/zinc/94/18/14/343941814.db2.gz MAEZPUOMERMRRQ-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H](C#N)[C@@]1(O)CCC[N@@H+](C)C1 134369055 343942103 /nfs/dbraw/zinc/94/21/03/343942103.db2.gz MAEZPUOMERMRRQ-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO N/C(C[N@H+]1CC[C@H]2CCCC[C@@H]21)=N\O 134823082 343949511 /nfs/dbraw/zinc/94/95/11/343949511.db2.gz ASUNZAAFKFAGPD-BDAKNGLRSA-N 1 1 197.282 0.997 10 30 ACEEMO N/C(C[N@H+]1CC[C@H]2CCCC[C@H]21)=N\O 134823059 343949667 /nfs/dbraw/zinc/94/96/67/343949667.db2.gz ASUNZAAFKFAGPD-RKDXNWHRSA-N 1 1 197.282 0.997 10 30 ACEEMO N/C(C[N@H+]1CC[C@@H]2CCCC[C@@H]21)=N\O 134823042 343950020 /nfs/dbraw/zinc/95/00/20/343950020.db2.gz ASUNZAAFKFAGPD-IUCAKERBSA-N 1 1 197.282 0.997 10 30 ACEEMO C#C[C@H](C)N1CCC([NH3+])CC1 135173149 343956588 /nfs/dbraw/zinc/95/65/88/343956588.db2.gz IEFQIFCVTQFOHY-QMMMGPOBSA-N 1 1 152.241 0.431 10 30 ACEEMO C#C[C@@H](C)N1CCC([NH3+])CC1 135173171 343956823 /nfs/dbraw/zinc/95/68/23/343956823.db2.gz IEFQIFCVTQFOHY-MRVPVSSYSA-N 1 1 152.241 0.431 10 30 ACEEMO C[C@@H]1CC[N@@H+](C/C(N)=N/O)C[C@@H]1C 135200610 343957133 /nfs/dbraw/zinc/95/71/33/343957133.db2.gz CLMRSPCRBWSTFY-SFYZADRCSA-N 1 1 185.271 0.711 10 30 ACEEMO C[C@H]1CC[N@@H+](C/C(N)=N/O)C[C@@H]1C 135200627 343957207 /nfs/dbraw/zinc/95/72/07/343957207.db2.gz CLMRSPCRBWSTFY-YUMQZZPRSA-N 1 1 185.271 0.711 10 30 ACEEMO C#CC(=O)[C@@H]([NH3+])Cc1ccccc1 135340168 343958557 /nfs/dbraw/zinc/95/85/57/343958557.db2.gz YBWRXMVXMHUWKP-JTQLQIEISA-N 1 1 173.215 0.759 10 30 ACEEMO C#CC(=O)[C@H]([NH3+])Cc1ccccc1 135340146 343958815 /nfs/dbraw/zinc/95/88/15/343958815.db2.gz YBWRXMVXMHUWKP-SNVBAGLBSA-N 1 1 173.215 0.759 10 30 ACEEMO C#CC(=O)[C@H]([NH3+])C(C)(C)C 135349304 343959602 /nfs/dbraw/zinc/95/96/02/343959602.db2.gz RRLQUWFSBLMIBB-ZETCQYMHSA-N 1 1 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ACEEMO C[C@H](C=O)[NH+]1CCSCC1 146044648 344037655 /nfs/dbraw/zinc/03/76/55/344037655.db2.gz OLAYBUOURANXAL-SSDOTTSWSA-N 1 1 159.254 0.623 10 30 ACEEMO C[C@@H](C=O)[NH+]1CCSCC1 146044453 344037735 /nfs/dbraw/zinc/03/77/35/344037735.db2.gz OLAYBUOURANXAL-ZETCQYMHSA-N 1 1 159.254 0.623 10 30 ACEEMO C[C@H]1C[C@@](C#N)(N(C)C)C[N@H+]1C 148185099 344050260 /nfs/dbraw/zinc/05/02/60/344050260.db2.gz IMWQFHIIDDGHFD-IUCAKERBSA-N 1 1 167.256 0.534 10 30 ACEEMO C#CC[N@H+](C)[C@H](CO)Cc1ccco1 147213436 344043544 /nfs/dbraw/zinc/04/35/44/344043544.db2.gz MOYBERKUFYVWCC-JTQLQIEISA-N 1 1 193.246 0.748 10 30 ACEEMO C[C@@H]1C[C@@H](NCCC#N)C[N@H+]1C 148018054 344046564 /nfs/dbraw/zinc/04/65/64/344046564.db2.gz VQRUXCHGBLHQAX-RKDXNWHRSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1C[C@H](NCCC#N)C[N@H+]1C 148017853 344046626 /nfs/dbraw/zinc/04/66/26/344046626.db2.gz VQRUXCHGBLHQAX-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1C[C@H](NCCC#N)C[N@H+]1C 148017642 344046706 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IMWQFHIIDDGHFD-IUCAKERBSA-N 1 1 167.256 0.534 10 30 ACEEMO C[C@H]1C[C@](C#N)(N(C)C)C[N@@H+]1C 148185547 344050391 /nfs/dbraw/zinc/05/03/91/344050391.db2.gz IMWQFHIIDDGHFD-DTWKUNHWSA-N 1 1 167.256 0.534 10 30 ACEEMO C[C@H]1C[C@](C#N)(N(C)C)C[N@H+]1C 148185547 344050394 /nfs/dbraw/zinc/05/03/94/344050394.db2.gz IMWQFHIIDDGHFD-DTWKUNHWSA-N 1 1 167.256 0.534 10 30 ACEEMO C=CC[N@H+](C)C[C@@H](C)CO 149187940 344062889 /nfs/dbraw/zinc/06/28/89/344062889.db2.gz MUBMVLKYALYKDG-MRVPVSSYSA-N 1 1 143.230 0.733 10 30 ACEEMO C=C(C)C(=O)C[C@@H]1CN(C)CC[N@H+]1C 149336386 344063811 /nfs/dbraw/zinc/06/38/11/344063811.db2.gz LEYBUUIXMDKWPC-SNVBAGLBSA-N 1 1 196.294 0.768 10 30 ACEEMO C=C(C)C(=O)C[C@H]1CN(C)CC[N@H+]1C 149336565 344063963 /nfs/dbraw/zinc/06/39/63/344063963.db2.gz LEYBUUIXMDKWPC-JTQLQIEISA-N 1 1 196.294 0.768 10 30 ACEEMO C#CCC(=O)C[C@@H]1CN(C)CC[N@H+]1C 149310173 344064054 /nfs/dbraw/zinc/06/40/54/344064054.db2.gz WHAORSYGMGEJEJ-SNVBAGLBSA-N 1 1 194.278 0.215 10 30 ACEEMO 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/nfs/dbraw/zinc/09/69/32/344096932.db2.gz WIZHVCGDMIZPCK-RKDXNWHRSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 156912945 344096964 /nfs/dbraw/zinc/09/69/64/344096964.db2.gz WIZHVCGDMIZPCK-DTWKUNHWSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN1CC[C@@H]([C@H](C)[NH3+])C1 156912945 344096967 /nfs/dbraw/zinc/09/69/67/344096967.db2.gz WIZHVCGDMIZPCK-DTWKUNHWSA-N 1 1 152.241 0.289 10 30 ACEEMO OC[C@@H]1CC[N@@H+](CCS)C1 156891953 344097317 /nfs/dbraw/zinc/09/73/17/344097317.db2.gz GJIZNDWODAHBOG-SSDOTTSWSA-N 1 1 161.270 0.230 10 30 ACEEMO OC[C@H]1CC[N@@H+](CCS)C1 156892090 344097353 /nfs/dbraw/zinc/09/73/53/344097353.db2.gz GJIZNDWODAHBOG-ZETCQYMHSA-N 1 1 161.270 0.230 10 30 ACEEMO C#CCN1CC[C@H]([C@H](C)[NH3+])C1 156913232 344097838 /nfs/dbraw/zinc/09/78/38/344097838.db2.gz WIZHVCGDMIZPCK-IUCAKERBSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN1CC[C@H]([C@@H](C)[NH3+])C1 156913372 344097926 /nfs/dbraw/zinc/09/79/26/344097926.db2.gz WIZHVCGDMIZPCK-BDAKNGLRSA-N 1 1 152.241 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/nfs/dbraw/zinc/10/48/53/344104853.db2.gz FMGOTZWSAAKWLB-JGVFFNPUSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@@H+](CC=O)C1 157384333 344104927 /nfs/dbraw/zinc/10/49/27/344104927.db2.gz FMGOTZWSAAKWLB-HTQZYQBOSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@H]1C[C@H](C)[N@@H+](CC=O)C1 157384162 344105013 /nfs/dbraw/zinc/10/50/13/344105013.db2.gz FMGOTZWSAAKWLB-YUMQZZPRSA-N 1 1 141.214 0.916 10 30 ACEEMO CC#CCN1CC[C@@H]([C@@H](C)[NH3+])C1 157390620 344105059 /nfs/dbraw/zinc/10/50/59/344105059.db2.gz LDJVEIHVPFUCKC-NXEZZACHSA-N 1 1 166.268 0.679 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1CC=O 157384030 344105086 /nfs/dbraw/zinc/10/50/86/344105086.db2.gz FMGOTZWSAAKWLB-SFYZADRCSA-N 1 1 141.214 0.916 10 30 ACEEMO CC#CCN1CC[C@H]([C@@H](C)[NH3+])C1 157390466 344105169 /nfs/dbraw/zinc/10/51/69/344105169.db2.gz LDJVEIHVPFUCKC-ZJUUUORDSA-N 1 1 166.268 0.679 10 30 ACEEMO C#CCN[C@@H]1CCC[NH2+]CC1 157399941 344105423 /nfs/dbraw/zinc/10/54/23/344105423.db2.gz QTYFVXAWAJKKLK-SECBINFHSA-N 1 1 152.241 0.351 10 30 ACEEMO C#CCN[C@H]1CCC[NH2+]CC1 157400086 344105500 /nfs/dbraw/zinc/10/55/00/344105500.db2.gz QTYFVXAWAJKKLK-VIFPVBQESA-N 1 1 152.241 0.351 10 30 ACEEMO Cc1cc(C#N)cc(NN)[nH+]1 157560874 344109514 /nfs/dbraw/zinc/10/95/14/344109514.db2.gz LXAFZUICTCKGIO-UHFFFAOYSA-N 1 1 148.169 0.547 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@H](C(=O)OC)C1 157772921 344113568 /nfs/dbraw/zinc/11/35/68/344113568.db2.gz NPUKQFPQZRQBPV-JTQLQIEISA-N 1 1 195.262 0.895 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@@H](C(=O)OC)C1 157773066 344113892 /nfs/dbraw/zinc/11/38/92/344113892.db2.gz NPUKQFPQZRQBPV-SNVBAGLBSA-N 1 1 195.262 0.895 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@@H+](C/C(N)=N/O)C1 157879900 344115993 /nfs/dbraw/zinc/11/59/93/344115993.db2.gz FTKNIAPAOYMNHH-RNFRBKRXSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@H]1C[C@@H](C)[N@@H+](CC/C(N)=N/O)C1 157884589 344116095 /nfs/dbraw/zinc/11/60/95/344116095.db2.gz YCKSEFBWWNSGCM-JGVFFNPUSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1C/C(N)=N/O 157879613 344116108 /nfs/dbraw/zinc/11/61/08/344116108.db2.gz FTKNIAPAOYMNHH-RQJHMYQMSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@H]1C[C@H](C)[N@@H+](C/C(N)=N/O)C1 157879758 344116129 /nfs/dbraw/zinc/11/61/29/344116129.db2.gz FTKNIAPAOYMNHH-BQBZGAKWSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@@H+](CC/C(N)=N/O)C1 157884450 344116200 /nfs/dbraw/zinc/11/62/00/344116200.db2.gz YCKSEFBWWNSGCM-HTQZYQBOSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1C[C@H](C)C[C@H]1C 157883250 344116219 /nfs/dbraw/zinc/11/62/19/344116219.db2.gz QLLKJUNLVAZWLR-PRJMDXOYSA-N 1 1 185.271 0.852 10 30 ACEEMO C[C@H]1C[C@H](C)[N@@H+](CC/C(N)=N/O)C1 157884300 344116230 /nfs/dbraw/zinc/11/62/30/344116230.db2.gz YCKSEFBWWNSGCM-YUMQZZPRSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1CC/C(N)=N/O 157884148 344116272 /nfs/dbraw/zinc/11/62/72/344116272.db2.gz YCKSEFBWWNSGCM-SFYZADRCSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1C[C@@H](C)[N@@H+](C/C(N)=N/O)C1 157880035 344116291 /nfs/dbraw/zinc/11/62/91/344116291.db2.gz FTKNIAPAOYMNHH-NKWVEPMBSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1[C@@H](C)/C(N)=N/O 157882955 344116301 /nfs/dbraw/zinc/11/63/01/344116301.db2.gz QLLKJUNLVAZWLR-CSMHCCOUSA-N 1 1 185.271 0.852 10 30 ACEEMO N#CCN[C@H]1CC[N@H+]2CCC[C@H]2C1 157950507 344116550 /nfs/dbraw/zinc/11/65/50/344116550.db2.gz GDDCNVPMMGUWMC-UWVGGRQHSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 157950069 344116607 /nfs/dbraw/zinc/11/66/07/344116607.db2.gz GDDCNVPMMGUWMC-NXEZZACHSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@@H]1CC[N@H+]2CCC[C@H]2C1 157950204 344116710 /nfs/dbraw/zinc/11/67/10/344116710.db2.gz GDDCNVPMMGUWMC-ZJUUUORDSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@H]1CC[N@H+]2CCC[C@@H]2C1 157950365 344116739 /nfs/dbraw/zinc/11/67/39/344116739.db2.gz GDDCNVPMMGUWMC-VHSXEESVSA-N 1 1 179.267 0.726 10 30 ACEEMO C[C@H]1C[C@H](NCC#N)CC[N@H+]1C 158163030 344120568 /nfs/dbraw/zinc/12/05/68/344120568.db2.gz XTRQJRDPJHBBGL-DTWKUNHWSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1C[C@](C)(N)C#N 158173682 344120587 /nfs/dbraw/zinc/12/05/87/344120587.db2.gz QGWWCZZQFPZLRC-KXUCPTDWSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@H]1C[C@@H](NCC#N)CC[N@H+]1C 158163326 344120803 /nfs/dbraw/zinc/12/08/03/344120803.db2.gz XTRQJRDPJHBBGL-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C#CC[C@@H]([NH2+]C)c1csnn1 158296258 344123507 /nfs/dbraw/zinc/12/35/07/344123507.db2.gz UDHMYFUVFALESE-ZCFIWIBFSA-N 1 1 167.237 0.822 10 30 ACEEMO C#CC[C@H]([NH2+]C)c1csnn1 158296128 344123516 /nfs/dbraw/zinc/12/35/16/344123516.db2.gz UDHMYFUVFALESE-LURJTMIESA-N 1 1 167.237 0.822 10 30 ACEEMO C#CC[C@H]([NH2+]C)c1cnsn1 158310182 344123592 /nfs/dbraw/zinc/12/35/92/344123592.db2.gz LQIXRBMEFABZQZ-LURJTMIESA-N 1 1 167.237 0.822 10 30 ACEEMO C#CC[C@@H]([NH2+]C)c1cnsn1 158310321 344124129 /nfs/dbraw/zinc/12/41/29/344124129.db2.gz LQIXRBMEFABZQZ-ZCFIWIBFSA-N 1 1 167.237 0.822 10 30 ACEEMO C#CC[C@@H]([NH3+])c1cnns1 158367140 344124934 /nfs/dbraw/zinc/12/49/34/344124934.db2.gz DUGCMTPVYVRVOU-RXMQYKEDSA-N 1 1 153.210 0.561 10 30 ACEEMO C#CC[C@H]([NH3+])c1cnns1 158367000 344125128 /nfs/dbraw/zinc/12/51/28/344125128.db2.gz DUGCMTPVYVRVOU-YFKPBYRVSA-N 1 1 153.210 0.561 10 30 ACEEMO COC1CCC([NH3+])(C#N)CC1 158755683 344132554 /nfs/dbraw/zinc/13/25/54/344132554.db2.gz FZESRPPSKKALCR-UHFFFAOYSA-N 1 1 154.213 0.796 10 30 ACEEMO C[C@H](CO)[N@@H+](C)CCCCC#N 158858905 344134378 /nfs/dbraw/zinc/13/43/78/344134378.db2.gz BPEGZJOJHTUDGO-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO C[C@@H](CO)[N@@H+](C)CCCC#N 158855297 344134420 /nfs/dbraw/zinc/13/44/20/344134420.db2.gz RFXFYZUODCBOND-QMMMGPOBSA-N 1 1 156.229 0.603 10 30 ACEEMO C[C@@H](CO)[N@@H+](C)CCCCC#N 158858752 344134449 /nfs/dbraw/zinc/13/44/49/344134449.db2.gz BPEGZJOJHTUDGO-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO C=C(C)[C@@H]([NH3+])C(=O)OCC 158894439 344135095 /nfs/dbraw/zinc/13/50/95/344135095.db2.gz KTGRWMKAOXQNJL-ZCFIWIBFSA-N 1 1 143.186 0.453 10 30 ACEEMO C=C(C)[C@H]([NH3+])C(=O)OCC 158894575 344134991 /nfs/dbraw/zinc/13/49/91/344134991.db2.gz KTGRWMKAOXQNJL-LURJTMIESA-N 1 1 143.186 0.453 10 30 ACEEMO N#CCCCC[N@H+]1CCOC[C@@H]1CO 159084377 344139050 /nfs/dbraw/zinc/13/90/50/344139050.db2.gz VHZCGMDTAGDDJW-JTQLQIEISA-N 1 1 198.266 0.373 10 30 ACEEMO N#CCCCC[N@@H+]1CCOC[C@@H]1CO 159084377 344139053 /nfs/dbraw/zinc/13/90/53/344139053.db2.gz VHZCGMDTAGDDJW-JTQLQIEISA-N 1 1 198.266 0.373 10 30 ACEEMO CC#CCC[N@@H+]1CCOC[C@@H]1CO 159296767 344141632 /nfs/dbraw/zinc/14/16/32/344141632.db2.gz IRXMXXYOPWSORG-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@H+]1CCOC[C@@H]1CO 159296767 344141635 /nfs/dbraw/zinc/14/16/35/344141635.db2.gz IRXMXXYOPWSORG-JTQLQIEISA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@@H+]1CCOC[C@H]1CO 159296901 344141755 /nfs/dbraw/zinc/14/17/55/344141755.db2.gz IRXMXXYOPWSORG-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO CC#CCC[N@H+]1CCOC[C@H]1CO 159296901 344141760 /nfs/dbraw/zinc/14/17/60/344141760.db2.gz IRXMXXYOPWSORG-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO C[N@H+]1CCC[C@@](O)(CC=O)CC1 159400007 344143990 /nfs/dbraw/zinc/14/39/90/344143990.db2.gz POHLKVXLCZOXIU-VIFPVBQESA-N 1 1 171.240 0.422 10 30 ACEEMO C[C@H]1C[C@@](O)(CC=O)C[N@H+]1C 159410547 344144072 /nfs/dbraw/zinc/14/40/72/344144072.db2.gz KUWQUVADNGGMEI-YUMQZZPRSA-N 1 1 157.213 0.031 10 30 ACEEMO C[N@H+]1CCC[C@](O)(CC=O)CC1 159399860 344143977 /nfs/dbraw/zinc/14/39/77/344143977.db2.gz POHLKVXLCZOXIU-SECBINFHSA-N 1 1 171.240 0.422 10 30 ACEEMO C[C@H]1C[C@](O)(CC=O)C[N@H+]1C 159410261 344144170 /nfs/dbraw/zinc/14/41/70/344144170.db2.gz KUWQUVADNGGMEI-JGVFFNPUSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[C@@](O)(CC=O)C[N@H+]1C 159410407 344144191 /nfs/dbraw/zinc/14/41/91/344144191.db2.gz KUWQUVADNGGMEI-SFYZADRCSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[C@](O)(CC=O)C[N@H+]1C 159410132 344144202 /nfs/dbraw/zinc/14/42/02/344144202.db2.gz KUWQUVADNGGMEI-HTQZYQBOSA-N 1 1 157.213 0.031 10 30 ACEEMO 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/nfs/dbraw/zinc/16/25/84/344162584.db2.gz GLOJMIQYSUMEDL-SECBINFHSA-N 1 1 180.251 0.527 10 30 ACEEMO C=C(C)C[NH2+][C@@H]1CCCNC1 160312392 344162648 /nfs/dbraw/zinc/16/26/48/344162648.db2.gz CUJIBGNIIGUPCK-SECBINFHSA-N 1 1 154.257 0.904 10 30 ACEEMO C=C(C)C[NH2+][C@H]1CCCNC1 160312509 344162742 /nfs/dbraw/zinc/16/27/42/344162742.db2.gz CUJIBGNIIGUPCK-VIFPVBQESA-N 1 1 154.257 0.904 10 30 ACEEMO CC#CC[NH2+]Cc1cc[nH]n1 160584398 344170846 /nfs/dbraw/zinc/17/08/46/344170846.db2.gz VZDONVPFVQMFRX-UHFFFAOYSA-N 1 1 149.197 0.523 10 30 ACEEMO CC#CC[NH2+]Cc1cnc[nH]1 160584255 344170882 /nfs/dbraw/zinc/17/08/82/344170882.db2.gz KJVFXYHORINAGH-UHFFFAOYSA-N 1 1 149.197 0.523 10 30 ACEEMO CC#CC[NH2+]Cc1ncc[nH]1 160586846 344170913 /nfs/dbraw/zinc/17/09/13/344170913.db2.gz TYIJZDJBYFRYRN-UHFFFAOYSA-N 1 1 149.197 0.523 10 30 ACEEMO C[C@H](CO)C[N@@H+](C)C[C@@H](C)C#N 160937993 344180910 /nfs/dbraw/zinc/18/09/10/344180910.db2.gz HOZBLVVWIZCRCS-IUCAKERBSA-N 1 1 170.256 0.706 10 30 ACEEMO 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CLYYLVVEIUQCLY-UHFFFAOYSA-N 1 1 166.268 0.695 10 30 ACEEMO C#CCCC[N@@H+]1CCCNCC1 160974256 344182277 /nfs/dbraw/zinc/18/22/77/344182277.db2.gz CLYYLVVEIUQCLY-UHFFFAOYSA-N 1 1 166.268 0.695 10 30 ACEEMO C#CCCC[N@H+]1CCCNCC1 160974256 344182280 /nfs/dbraw/zinc/18/22/80/344182280.db2.gz CLYYLVVEIUQCLY-UHFFFAOYSA-N 1 1 166.268 0.695 10 30 ACEEMO C#CCCC[N@H+]1CC[C@H](N)C1 160974710 344182496 /nfs/dbraw/zinc/18/24/96/344182496.db2.gz DNHZBJIYWRGPCB-VIFPVBQESA-N 1 1 152.241 0.433 10 30 ACEEMO C#CCCC[N@@H+]1CC[C@H](N)C1 160974710 344182499 /nfs/dbraw/zinc/18/24/99/344182499.db2.gz DNHZBJIYWRGPCB-VIFPVBQESA-N 1 1 152.241 0.433 10 30 ACEEMO C#CC[N@@H+]1CCC[C@](C)(O)C1 161012112 344183360 /nfs/dbraw/zinc/18/33/60/344183360.db2.gz GPVSQQGINSSCDQ-VIFPVBQESA-N 1 1 153.225 0.466 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@](C)(O)C1 161012240 344183368 /nfs/dbraw/zinc/18/33/68/344183368.db2.gz GPVSQQGINSSCDQ-SECBINFHSA-N 1 1 153.225 0.466 10 30 ACEEMO CC#CC[C@@H]([NH3+])c1cnns1 161042301 344183884 /nfs/dbraw/zinc/18/38/84/344183884.db2.gz UENUEXJOWDRJPY-ZCFIWIBFSA-N 1 1 167.237 0.951 10 30 ACEEMO CC#CC[C@H]([NH3+])c1cnns1 161042186 344183928 /nfs/dbraw/zinc/18/39/28/344183928.db2.gz UENUEXJOWDRJPY-LURJTMIESA-N 1 1 167.237 0.951 10 30 ACEEMO C#CCCC[N@H+]1CCNC(=O)CC1 161118177 344185220 /nfs/dbraw/zinc/18/52/20/344185220.db2.gz DMCOMDJLPMSYHA-UHFFFAOYSA-N 1 1 180.251 0.222 10 30 ACEEMO C#CCNc1nc(N)cc[nH+]1 161494027 344191752 /nfs/dbraw/zinc/19/17/52/344191752.db2.gz ASZWKBIBANLTMW-UHFFFAOYSA-N 1 1 148.169 0.104 10 30 ACEEMO C=CC[C@H]([NH3+])c1nc(C)no1 161511525 344192418 /nfs/dbraw/zinc/19/24/18/344192418.db2.gz CPEXRBNBKOGKBK-LURJTMIESA-N 1 1 153.185 0.954 10 30 ACEEMO C#CCCNc1nc(N)cc[nH+]1 161506959 344192627 /nfs/dbraw/zinc/19/26/27/344192627.db2.gz CEABONCMSASIGY-UHFFFAOYSA-N 1 1 162.196 0.494 10 30 ACEEMO C=CC[C@@H]([NH3+])c1nc(C)no1 161511420 344192673 /nfs/dbraw/zinc/19/26/73/344192673.db2.gz CPEXRBNBKOGKBK-ZCFIWIBFSA-N 1 1 153.185 0.954 10 30 ACEEMO C#CC(C)(C)Nc1nc(N)cc[nH+]1 161512393 344192707 /nfs/dbraw/zinc/19/27/07/344192707.db2.gz CNGJTAOXCNRRSW-UHFFFAOYSA-N 1 1 176.223 0.883 10 30 ACEEMO C=C(C)[C@H]([NH3+])C(=O)OC 161573201 344193866 /nfs/dbraw/zinc/19/38/66/344193866.db2.gz CYQRPCVMMXCHGJ-YFKPBYRVSA-N 1 1 129.159 0.063 10 30 ACEEMO C=CC[N@@H+]1CC[C@@H](CCO)C1 161579648 344193910 /nfs/dbraw/zinc/19/39/10/344193910.db2.gz OHCOEPCGRBXWJY-VIFPVBQESA-N 1 1 155.241 0.877 10 30 ACEEMO C=CC[N@@H+]1CC[C@H](CCO)C1 161579523 344194015 /nfs/dbraw/zinc/19/40/15/344194015.db2.gz OHCOEPCGRBXWJY-SECBINFHSA-N 1 1 155.241 0.877 10 30 ACEEMO CC#CCCN1CC[NH2+][C@@H](C)C1=O 161588190 344194371 /nfs/dbraw/zinc/19/43/71/344194371.db2.gz WAFSDUMVKUWMDL-VIFPVBQESA-N 1 1 180.251 0.220 10 30 ACEEMO CC#CC[N@H+]1CC[C@@H](CCO)C1 161594488 344194492 /nfs/dbraw/zinc/19/44/92/344194492.db2.gz YFMJQELDAFBRDR-JTQLQIEISA-N 1 1 167.252 0.714 10 30 ACEEMO CC#CCCN1CC[NH2+][C@H](C)C1=O 161588064 344194504 /nfs/dbraw/zinc/19/45/04/344194504.db2.gz WAFSDUMVKUWMDL-SECBINFHSA-N 1 1 180.251 0.220 10 30 ACEEMO CC#CC[N@H+]1CC[C@H](CCO)C1 161594350 344194669 /nfs/dbraw/zinc/19/46/69/344194669.db2.gz YFMJQELDAFBRDR-SNVBAGLBSA-N 1 1 167.252 0.714 10 30 ACEEMO N#CCCC[N@@H+]1CC[C@H](CCO)C1 161609690 344194847 /nfs/dbraw/zinc/19/48/47/344194847.db2.gz SYTLVNSSIFUNRA-SNVBAGLBSA-N 1 1 182.267 0.994 10 30 ACEEMO N#CCCC[N@@H+]1CC[C@@H](CCO)C1 161609558 344195047 /nfs/dbraw/zinc/19/50/47/344195047.db2.gz SYTLVNSSIFUNRA-JTQLQIEISA-N 1 1 182.267 0.994 10 30 ACEEMO C#CCN(C)c1nc(N)cc[nH+]1 161636787 344195588 /nfs/dbraw/zinc/19/55/88/344195588.db2.gz UIDNZQOPBCEXMD-UHFFFAOYSA-N 1 1 162.196 0.128 10 30 ACEEMO C#CC[C@H](C)Nc1nc(N)cc[nH+]1 161668447 344195767 /nfs/dbraw/zinc/19/57/67/344195767.db2.gz CZVJEWVYBOGWNP-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CC[C@@H](C)Nc1nc(N)cc[nH+]1 161668557 344195935 /nfs/dbraw/zinc/19/59/35/344195935.db2.gz CZVJEWVYBOGWNP-SSDOTTSWSA-N 1 1 176.223 0.883 10 30 ACEEMO CC#CCCNc1nc(N)cc[nH+]1 161700346 344196434 /nfs/dbraw/zinc/19/64/34/344196434.db2.gz KTBBHUZCGWSIEL-UHFFFAOYSA-N 1 1 176.223 0.884 10 30 ACEEMO CC[C@@H]1CC[N@H+](C[C@H](N)C#N)C1 161814613 344198826 /nfs/dbraw/zinc/19/88/26/344198826.db2.gz VRQYDXXAYDYYAB-RKDXNWHRSA-N 1 1 167.256 0.569 10 30 ACEEMO CC[C@@H]1CC[N@@H+](C[C@H](N)C#N)C1 161814613 344198829 /nfs/dbraw/zinc/19/88/29/344198829.db2.gz VRQYDXXAYDYYAB-RKDXNWHRSA-N 1 1 167.256 0.569 10 30 ACEEMO CC[C@H]1CC[N@H+](C[C@H](N)C#N)C1 161814721 344198921 /nfs/dbraw/zinc/19/89/21/344198921.db2.gz VRQYDXXAYDYYAB-DTWKUNHWSA-N 1 1 167.256 0.569 10 30 ACEEMO CC[C@H]1CC[N@@H+](C[C@H](N)C#N)C1 161814721 344198922 /nfs/dbraw/zinc/19/89/22/344198922.db2.gz VRQYDXXAYDYYAB-DTWKUNHWSA-N 1 1 167.256 0.569 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nc(N(C)C)no1 161911162 344200512 /nfs/dbraw/zinc/20/05/12/344200512.db2.gz IOFDXKMWTFUMMY-ZCFIWIBFSA-N 1 1 180.211 0.159 10 30 ACEEMO C=CC[N@H+](C)CC[C@H](C)O 161952925 344200890 /nfs/dbraw/zinc/20/08/90/344200890.db2.gz DNFCCIQVDIXOIJ-QMMMGPOBSA-N 1 1 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1 161.208 0.679 10 30 ACEEMO C#C[C@H]([NH2+]C)c1snnc1C 163744125 344228896 /nfs/dbraw/zinc/22/88/96/344228896.db2.gz ZZJGRYONWVXJOA-LURJTMIESA-N 1 1 167.237 0.740 10 30 ACEEMO C#C[C@H]([NH3+])c1cnsn1 163754191 344228941 /nfs/dbraw/zinc/22/89/41/344228941.db2.gz TUOGDDTWNDKQCJ-BYPYZUCNSA-N 1 1 139.183 0.171 10 30 ACEEMO C#C[C@@H]([NH2+]CC)c1cnns1 163746910 344229039 /nfs/dbraw/zinc/22/90/39/344229039.db2.gz GUBJFHKQYBDQPE-ZCFIWIBFSA-N 1 1 167.237 0.822 10 30 ACEEMO C#C[C@H]([NH2+]CC)c1cnns1 163746799 344229086 /nfs/dbraw/zinc/22/90/86/344229086.db2.gz GUBJFHKQYBDQPE-LURJTMIESA-N 1 1 167.237 0.822 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1snnc1C 163744012 344229099 /nfs/dbraw/zinc/22/90/99/344229099.db2.gz ZZJGRYONWVXJOA-ZCFIWIBFSA-N 1 1 167.237 0.740 10 30 ACEEMO C#C[C@@H]([NH3+])c1cnsn1 163754323 344229167 /nfs/dbraw/zinc/22/91/67/344229167.db2.gz TUOGDDTWNDKQCJ-SCSAIBSYSA-N 1 1 139.183 0.171 10 30 ACEEMO C#C[C@@H]([NH3+])c1cnc(C)cn1 163769590 344229534 /nfs/dbraw/zinc/22/95/34/344229534.db2.gz 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/nfs/dbraw/zinc/23/34/91/344233491.db2.gz HGBQMEZRIZVVPJ-RXMQYKEDSA-N 1 1 155.226 0.985 10 30 ACEEMO C[N@@H+](CC=O)C1CCC1 164161605 344238432 /nfs/dbraw/zinc/23/84/32/344238432.db2.gz SRUZZQAKDCLDRT-UHFFFAOYSA-N 1 1 127.187 0.670 10 30 ACEEMO N[NH+]=C(N)Nc1cccc(F)c1F 164591072 344247232 /nfs/dbraw/zinc/24/72/32/344247232.db2.gz UAXOZDZFAVRIDN-UHFFFAOYSA-N 1 1 186.165 0.565 10 30 ACEEMO C[C@@H]1C[C@@H](C)O[C@H](C#N)C[NH2+]1 165070460 344258114 /nfs/dbraw/zinc/25/81/14/344258114.db2.gz YAXNVMXMNZKENK-BWZBUEFSSA-N 1 1 154.213 0.665 10 30 ACEEMO C[C@H]1C[C@@H](C)[NH2+]C[C@@H](C#N)O1 165070259 344258160 /nfs/dbraw/zinc/25/81/60/344258160.db2.gz YAXNVMXMNZKENK-GJMOJQLCSA-N 1 1 154.213 0.665 10 30 ACEEMO C#C[C@@H](C)Nc1cc(N)[nH+]cn1 165116375 344258246 /nfs/dbraw/zinc/25/82/46/344258246.db2.gz FWXABOZYIJEUCN-ZCFIWIBFSA-N 1 1 162.196 0.492 10 30 ACEEMO C#CC[C@H](C)Nc1cc(N)[nH+]cn1 165113964 344258288 /nfs/dbraw/zinc/25/82/88/344258288.db2.gz AHDQBJOEFRQXAN-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CC[C@H](C)Nc1cc(N)nc[nH+]1 165113964 344258291 /nfs/dbraw/zinc/25/82/91/344258291.db2.gz AHDQBJOEFRQXAN-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CC[C@@H](C)Nc1cc(N)[nH+]cn1 165114094 344258348 /nfs/dbraw/zinc/25/83/48/344258348.db2.gz AHDQBJOEFRQXAN-SSDOTTSWSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CC[C@@H](C)Nc1cc(N)nc[nH+]1 165114094 344258350 /nfs/dbraw/zinc/25/83/50/344258350.db2.gz AHDQBJOEFRQXAN-SSDOTTSWSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CCNc1cc(N)[nH+]cn1 165105864 344258375 /nfs/dbraw/zinc/25/83/75/344258375.db2.gz ROYLKMMHDFZAJL-UHFFFAOYSA-N 1 1 148.169 0.104 10 30 ACEEMO C#CC(C)(C)Nc1cc(N)[nH+]cn1 165106279 344258394 /nfs/dbraw/zinc/25/83/94/344258394.db2.gz WOVBQTSEMKABGQ-UHFFFAOYSA-N 1 1 176.223 0.883 10 30 ACEEMO C#CCN(C)c1cc(N)[nH+]cn1 165111599 344258418 /nfs/dbraw/zinc/25/84/18/344258418.db2.gz IFXLUANMBCRMHJ-UHFFFAOYSA-N 1 1 162.196 0.128 10 30 ACEEMO CC#CCCNc1cc(N)[nH+]cn1 165115744 344258489 /nfs/dbraw/zinc/25/84/89/344258489.db2.gz VVIJZSUPFSDMPM-UHFFFAOYSA-N 1 1 176.223 0.884 10 30 ACEEMO CC#CCCNc1cc(N)nc[nH+]1 165115744 344258492 /nfs/dbraw/zinc/25/84/92/344258492.db2.gz VVIJZSUPFSDMPM-UHFFFAOYSA-N 1 1 176.223 0.884 10 30 ACEEMO C[C@H]1CO[C@H](C)C[N@@H+]1CCC=O 165787151 344269203 /nfs/dbraw/zinc/26/92/03/344269203.db2.gz NAEJGIIFHJMAIB-DTWKUNHWSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H]1CO[C@H](C)C[N@H+]1CCC=O 165787151 344269205 /nfs/dbraw/zinc/26/92/05/344269205.db2.gz NAEJGIIFHJMAIB-DTWKUNHWSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H]1C[N@H+](CCC=O)[C@@H](C)CO1 165787282 344269285 /nfs/dbraw/zinc/26/92/85/344269285.db2.gz NAEJGIIFHJMAIB-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)[C@@H](C)CO1 165787282 344269287 /nfs/dbraw/zinc/26/92/87/344269287.db2.gz NAEJGIIFHJMAIB-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO CC(C)[C@H]1CC[N@@H+](C/C(N)=N/O)C1 166243446 344276790 /nfs/dbraw/zinc/27/67/90/344276790.db2.gz HZMMRRKETBSSPN-QMMMGPOBSA-N 1 1 185.271 0.711 10 30 ACEEMO CC[C@H]1CC[N@@H+](C/C(N)=N/O)C1 166245693 344276858 /nfs/dbraw/zinc/27/68/58/344276858.db2.gz VGYQYEKMIWILAX-ZETCQYMHSA-N 1 1 171.244 0.465 10 30 ACEEMO CC[C@@H]1CC[N@@H+](C/C(N)=N/O)C1 166245600 344276952 /nfs/dbraw/zinc/27/69/52/344276952.db2.gz VGYQYEKMIWILAX-SSDOTTSWSA-N 1 1 171.244 0.465 10 30 ACEEMO CC(C)[C@@H]1CC[N@@H+](C/C(N)=N/O)C1 166243311 344276965 /nfs/dbraw/zinc/27/69/65/344276965.db2.gz HZMMRRKETBSSPN-MRVPVSSYSA-N 1 1 185.271 0.711 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@@H](C)[N@H+](C)C1 166410053 344281089 /nfs/dbraw/zinc/28/10/89/344281089.db2.gz WEIDEDNCDOEOTA-AEJSXWLSSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@@H](C)[N@@H+](C)C1 166410053 344281092 /nfs/dbraw/zinc/28/10/92/344281092.db2.gz WEIDEDNCDOEOTA-AEJSXWLSSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@@H](C)[N@H+](C)C1 166410289 344281162 /nfs/dbraw/zinc/28/11/62/344281162.db2.gz WEIDEDNCDOEOTA-IVZWLZJFSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@@H](C)[N@@H+](C)C1 166410289 344281165 /nfs/dbraw/zinc/28/11/65/344281165.db2.gz WEIDEDNCDOEOTA-IVZWLZJFSA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@H](C)[N@H+](C)C1 166410409 344281236 /nfs/dbraw/zinc/28/12/36/344281236.db2.gz WEIDEDNCDOEOTA-LPEHRKFASA-N 1 1 166.268 0.690 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@H](C)[N@@H+](C)C1 166410409 344281237 /nfs/dbraw/zinc/28/12/37/344281237.db2.gz WEIDEDNCDOEOTA-LPEHRKFASA-N 1 1 166.268 0.690 10 30 ACEEMO C#CCN(C)c1cc(CO)cc(C)[nH+]1 166427185 344281755 /nfs/dbraw/zinc/28/17/55/344281755.db2.gz SOCAHXRIPKBEMS-UHFFFAOYSA-N 1 1 190.246 0.952 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1ncc[nH]1 166478156 344283059 /nfs/dbraw/zinc/28/30/59/344283059.db2.gz HVEGAFRRQNXUMT-ZETCQYMHSA-N 1 1 149.197 0.521 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1ncc[nH]1 166478255 344283160 /nfs/dbraw/zinc/28/31/60/344283160.db2.gz HVEGAFRRQNXUMT-SSDOTTSWSA-N 1 1 149.197 0.521 10 30 ACEEMO C#C[C@H](C)N[C@@H]1CCC[NH2+]CC1 166505837 344283433 /nfs/dbraw/zinc/28/34/33/344283433.db2.gz SMRYHLLVDIUXLI-VHSXEESVSA-N 1 1 166.268 0.740 10 30 ACEEMO C#C[C@@H](C)N[C@@H]1CCC[NH2+]CC1 166505952 344283582 /nfs/dbraw/zinc/28/35/82/344283582.db2.gz SMRYHLLVDIUXLI-NXEZZACHSA-N 1 1 166.268 0.740 10 30 ACEEMO C#C[C@@H](C)N[C@H]1CCC[NH2+]CC1 166506176 344283638 /nfs/dbraw/zinc/28/36/38/344283638.db2.gz SMRYHLLVDIUXLI-ZJUUUORDSA-N 1 1 166.268 0.740 10 30 ACEEMO C#C[C@@H](C)NC1CC([NH3+])C1 166524052 344283855 /nfs/dbraw/zinc/28/38/55/344283855.db2.gz AQZLTKRGFJLUAJ-JECWYVHBSA-N 1 1 138.214 0.087 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1cnco1 166525470 344283977 /nfs/dbraw/zinc/28/39/77/344283977.db2.gz RIEMWUKCIXAFEZ-SSDOTTSWSA-N 1 1 150.181 0.786 10 30 ACEEMO C#C[C@H](C)NC1CC([NH3+])C1 166523927 344284127 /nfs/dbraw/zinc/28/41/27/344284127.db2.gz AQZLTKRGFJLUAJ-KKMMWDRVSA-N 1 1 138.214 0.087 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1cnco1 166525348 344284274 /nfs/dbraw/zinc/28/42/74/344284274.db2.gz RIEMWUKCIXAFEZ-ZETCQYMHSA-N 1 1 150.181 0.786 10 30 ACEEMO N#CCSc1nnc(C[NH3+])o1 166542539 344284509 /nfs/dbraw/zinc/28/45/09/344284509.db2.gz HUEVGOJJJLBHKI-UHFFFAOYSA-N 1 1 170.197 0.144 10 30 ACEEMO C#CCSc1nnc(C[NH3+])o1 166573833 344284756 /nfs/dbraw/zinc/28/47/56/344284756.db2.gz QXISSFUWGIDFBF-UHFFFAOYSA-N 1 1 169.209 0.254 10 30 ACEEMO CC[C@@H]1CC[N@H+](C[C@](C)(N)C#N)C1 166593119 344285070 /nfs/dbraw/zinc/28/50/70/344285070.db2.gz FSNTWZRDKPINHJ-NXEZZACHSA-N 1 1 181.283 0.959 10 30 ACEEMO CC[C@@H]1CC[N@@H+](C[C@](C)(N)C#N)C1 166593119 344285073 /nfs/dbraw/zinc/28/50/73/344285073.db2.gz FSNTWZRDKPINHJ-NXEZZACHSA-N 1 1 181.283 0.959 10 30 ACEEMO CC(C)[C@H]1CC[N@H+](C[C@H](N)C#N)C1 166587209 344285184 /nfs/dbraw/zinc/28/51/84/344285184.db2.gz JJOHODHSVVUTCC-VHSXEESVSA-N 1 1 181.283 0.815 10 30 ACEEMO CC(C)[C@@H]1CC[N@H+](C[C@H](N)C#N)C1 166587094 344285167 /nfs/dbraw/zinc/28/51/67/344285167.db2.gz JJOHODHSVVUTCC-NXEZZACHSA-N 1 1 181.283 0.815 10 30 ACEEMO CC(C)[C@@H]1CC[N@@H+](C[C@H](N)C#N)C1 166587094 344285169 /nfs/dbraw/zinc/28/51/69/344285169.db2.gz JJOHODHSVVUTCC-NXEZZACHSA-N 1 1 181.283 0.815 10 30 ACEEMO CC(C)[C@H]1CC[N@@H+](C[C@H](N)C#N)C1 166587209 344285187 /nfs/dbraw/zinc/28/51/87/344285187.db2.gz JJOHODHSVVUTCC-VHSXEESVSA-N 1 1 181.283 0.815 10 30 ACEEMO CC[C@H]1CC[N@H+](C[C@](C)(N)C#N)C1 166593226 344285609 /nfs/dbraw/zinc/28/56/09/344285609.db2.gz FSNTWZRDKPINHJ-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO CC[C@H]1CC[N@@H+](C[C@](C)(N)C#N)C1 166593226 344285610 /nfs/dbraw/zinc/28/56/10/344285610.db2.gz FSNTWZRDKPINHJ-VHSXEESVSA-N 1 1 181.283 0.959 10 30 ACEEMO C=CC[N@@H+]1C[C@@H]2CCC[C@H](C1)N2 166660821 344286732 /nfs/dbraw/zinc/28/67/32/344286732.db2.gz AWDQGESTDBJQQZ-AOOOYVTPSA-N 1 1 166.268 0.999 10 30 ACEEMO C=CC[N@H+]1C[C@@H]2CCC[C@H](C1)N2 166660821 344286735 /nfs/dbraw/zinc/28/67/35/344286735.db2.gz AWDQGESTDBJQQZ-AOOOYVTPSA-N 1 1 166.268 0.999 10 30 ACEEMO C#C[C@H](C)[NH2+]C[C@H](C)C#N 166680002 344286894 /nfs/dbraw/zinc/28/68/94/344286894.db2.gz OVPWOORHVWHCNO-SFYZADRCSA-N 1 1 136.198 0.757 10 30 ACEEMO C#C[C@H](C)[NH2+]C[C@@H](C)C#N 166680107 344287042 /nfs/dbraw/zinc/28/70/42/344287042.db2.gz OVPWOORHVWHCNO-YUMQZZPRSA-N 1 1 136.198 0.757 10 30 ACEEMO C#C[C@@H](C)[NH2+]C[C@H](C)C#N 166680219 344287069 /nfs/dbraw/zinc/28/70/69/344287069.db2.gz OVPWOORHVWHCNO-HTQZYQBOSA-N 1 1 136.198 0.757 10 30 ACEEMO C#C[C@@H](C)[NH2+]C[C@@H](C)C#N 166680338 344287117 /nfs/dbraw/zinc/28/71/17/344287117.db2.gz OVPWOORHVWHCNO-JGVFFNPUSA-N 1 1 136.198 0.757 10 30 ACEEMO C#C[C@H](C)[NH2+]CCC#N 166709329 344287648 /nfs/dbraw/zinc/28/76/48/344287648.db2.gz IWICFSRLADHYMC-ZETCQYMHSA-N 1 1 122.171 0.511 10 30 ACEEMO C#C[C@@H](C)[NH2+]CCC#N 166709440 344287679 /nfs/dbraw/zinc/28/76/79/344287679.db2.gz IWICFSRLADHYMC-SSDOTTSWSA-N 1 1 122.171 0.511 10 30 ACEEMO C#C[C@@H](C)[NH2+][C@@H](C)CC#N 166754316 344288246 /nfs/dbraw/zinc/28/82/46/344288246.db2.gz ILFPMYKSDJWZAX-SFYZADRCSA-N 1 1 136.198 0.900 10 30 ACEEMO C#C[C@H](C)[NH2+][C@@H](C)CC#N 166754099 344288266 /nfs/dbraw/zinc/28/82/66/344288266.db2.gz ILFPMYKSDJWZAX-YUMQZZPRSA-N 1 1 136.198 0.900 10 30 ACEEMO C#C[C@@H](C)[NH2+][C@H](C)CC#N 166754431 344288369 /nfs/dbraw/zinc/28/83/69/344288369.db2.gz ILFPMYKSDJWZAX-HTQZYQBOSA-N 1 1 136.198 0.900 10 30 ACEEMO C#C[C@H](C)[NH2+][C@H](C)CC#N 166754210 344288411 /nfs/dbraw/zinc/28/84/11/344288411.db2.gz ILFPMYKSDJWZAX-JGVFFNPUSA-N 1 1 136.198 0.900 10 30 ACEEMO C#C[C@H](C)[N@@H+]1CCNC[C@H]1C(C)C 167183123 344299718 /nfs/dbraw/zinc/29/97/18/344299718.db2.gz RTABPMLVCYLLLC-QWRGUYRKSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)[N@H+]1CCNC[C@@H]1C(C)C 167183239 344299604 /nfs/dbraw/zinc/29/96/04/344299604.db2.gz RTABPMLVCYLLLC-WDEREUQCSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)[N@@H+]1CCNC[C@@H]1C(C)C 167183239 344299606 /nfs/dbraw/zinc/29/96/06/344299606.db2.gz RTABPMLVCYLLLC-WDEREUQCSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@H](C)[N@H+]1CCNC[C@H]1C(C)C 167183123 344299715 /nfs/dbraw/zinc/29/97/15/344299715.db2.gz RTABPMLVCYLLLC-QWRGUYRKSA-N 1 1 180.295 0.938 10 30 ACEEMO C#C[C@@H](C)Nc1nc(N)cc[nH+]1 167245527 344300755 /nfs/dbraw/zinc/30/07/55/344300755.db2.gz JDGDTWHOTQOARL-ZCFIWIBFSA-N 1 1 162.196 0.492 10 30 ACEEMO C#C[C@H](C)Nc1nc(N)cc[nH+]1 167245421 344300826 /nfs/dbraw/zinc/30/08/26/344300826.db2.gz JDGDTWHOTQOARL-LURJTMIESA-N 1 1 162.196 0.492 10 30 ACEEMO Cc1ccncc1CN/C(N)=[NH+]/O 167318456 344302194 /nfs/dbraw/zinc/30/21/94/344302194.db2.gz GGDQOOCXEUVBGC-UHFFFAOYSA-N 1 1 180.211 0.184 10 30 ACEEMO C[N@H+]1CC[C@H](CS)C1 167441087 344305446 /nfs/dbraw/zinc/30/54/46/344305446.db2.gz SAWAGSSAPZDMHZ-LURJTMIESA-N 1 1 131.244 0.868 10 30 ACEEMO C[N@H+]1CC[C@@H](CS)C1 167441182 344305529 /nfs/dbraw/zinc/30/55/29/344305529.db2.gz SAWAGSSAPZDMHZ-ZCFIWIBFSA-N 1 1 131.244 0.868 10 30 ACEEMO C=C(C)Cn1cnc(C[NH3+])n1 167470531 344305831 /nfs/dbraw/zinc/30/58/31/344305831.db2.gz IVVOQBWYHGWSBN-UHFFFAOYSA-N 1 1 152.201 0.313 10 30 ACEEMO CC#CCn1cnc(C[NH2+]C)n1 167481803 344306412 /nfs/dbraw/zinc/30/64/12/344306412.db2.gz RVKSVPSDDATOTR-UHFFFAOYSA-N 1 1 164.212 0.021 10 30 ACEEMO C#CCN1CC[C@@H](C)[C@@H](C[NH3+])C1 167652505 344310287 /nfs/dbraw/zinc/31/02/87/344310287.db2.gz XQAIHUQTTPRMQN-ZJUUUORDSA-N 1 1 166.268 0.536 10 30 ACEEMO C#CCN1CC[C@H](C)[C@@H](C[NH3+])C1 167652611 344310472 /nfs/dbraw/zinc/31/04/72/344310472.db2.gz XQAIHUQTTPRMQN-UWVGGRQHSA-N 1 1 166.268 0.536 10 30 ACEEMO CC#CCN1CC[C@H](C)[C@H](C[NH3+])C1 167670085 344311188 /nfs/dbraw/zinc/31/11/88/344311188.db2.gz JBUPOSBTLUFPNK-WDEREUQCSA-N 1 1 180.295 0.926 10 30 ACEEMO CC#CCN[C@H]1CC[C@@H]([NH3+])C1 167705681 344312039 /nfs/dbraw/zinc/31/20/39/344312039.db2.gz NKOPVFNBEGRYRK-BDAKNGLRSA-N 1 1 152.241 0.479 10 30 ACEEMO CC#CCN[C@H]1CC[C@H]([NH3+])C1 167705466 344312167 /nfs/dbraw/zinc/31/21/67/344312167.db2.gz NKOPVFNBEGRYRK-IUCAKERBSA-N 1 1 152.241 0.479 10 30 ACEEMO CC#CCN[C@@H]1CCC[NH2+]CC1 167700030 344312183 /nfs/dbraw/zinc/31/21/83/344312183.db2.gz SABALUDLDYWUES-SNVBAGLBSA-N 1 1 166.268 0.741 10 30 ACEEMO CC#CCN[C@@H]1CC[C@@H]([NH3+])C1 167705567 344312213 /nfs/dbraw/zinc/31/22/13/344312213.db2.gz NKOPVFNBEGRYRK-RKDXNWHRSA-N 1 1 152.241 0.479 10 30 ACEEMO CC#CCN[C@@H]1CC[C@H]([NH3+])C1 167705359 344312234 /nfs/dbraw/zinc/31/22/34/344312234.db2.gz NKOPVFNBEGRYRK-DTWKUNHWSA-N 1 1 152.241 0.479 10 30 ACEEMO CC#CCN[C@H]1CCC[NH2+]CC1 167700111 344312270 /nfs/dbraw/zinc/31/22/70/344312270.db2.gz SABALUDLDYWUES-JTQLQIEISA-N 1 1 166.268 0.741 10 30 ACEEMO CC#CC[NH2+]Cc1cnco1 167714285 344312288 /nfs/dbraw/zinc/31/22/88/344312288.db2.gz RYXMUGSAFIFWKQ-UHFFFAOYSA-N 1 1 150.181 0.788 10 30 ACEEMO CC#CCNC1CC([NH3+])C1 167715649 344312294 /nfs/dbraw/zinc/31/22/94/344312294.db2.gz HKFDFOQESNGNJL-UHFFFAOYSA-N 1 1 138.214 0.089 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H]1COC[C@H]1O 167876998 344315941 /nfs/dbraw/zinc/31/59/41/344315941.db2.gz ADZPXONZPLTELP-RNFRBKRXSA-N 1 1 177.631 0.088 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H]1COC[C@@H]1O 167876780 344316064 /nfs/dbraw/zinc/31/60/64/344316064.db2.gz ADZPXONZPLTELP-RQJHMYQMSA-N 1 1 177.631 0.088 10 30 ACEEMO C=C(Cl)C[NH2+][C@H]1COC[C@@H]1O 167876895 344316110 /nfs/dbraw/zinc/31/61/10/344316110.db2.gz ADZPXONZPLTELP-BQBZGAKWSA-N 1 1 177.631 0.088 10 30 ACEEMO C=C(Cl)C[NH2+][C@H]1COC[C@H]1O 167877099 344316132 /nfs/dbraw/zinc/31/61/32/344316132.db2.gz ADZPXONZPLTELP-NKWVEPMBSA-N 1 1 177.631 0.088 10 30 ACEEMO C[NH+](C)CC(=O)C1=CCCO1 168101005 344320698 /nfs/dbraw/zinc/32/06/98/344320698.db2.gz BHEKWDGDYVDUPY-UHFFFAOYSA-N 1 1 155.197 0.421 10 30 ACEEMO O=C(C1=CCCO1)[C@H]1CSCC[NH2+]1 168349933 344328811 /nfs/dbraw/zinc/32/88/11/344328811.db2.gz IMAYRQPWPSMUGK-SSDOTTSWSA-N 1 1 199.275 0.565 10 30 ACEEMO O=C(C1=CCCO1)[C@@H]1CSCC[NH2+]1 168349830 344328976 /nfs/dbraw/zinc/32/89/76/344328976.db2.gz IMAYRQPWPSMUGK-ZETCQYMHSA-N 1 1 199.275 0.565 10 30 ACEEMO C[N@H+]1CC[C@@]2(CCN(CC=O)C2)C1 168425620 344330746 /nfs/dbraw/zinc/33/07/46/344330746.db2.gz VNLKBBILSLOZKD-SNVBAGLBSA-N 1 1 182.267 0.213 10 30 ACEEMO C[N@H+]1CC[C@]2(CCN(CC=O)C2)C1 168425727 344330818 /nfs/dbraw/zinc/33/08/18/344330818.db2.gz VNLKBBILSLOZKD-JTQLQIEISA-N 1 1 182.267 0.213 10 30 ACEEMO C#CC[N@H+](C)[C@H](C)[C@@H](C)O 168775081 344337016 /nfs/dbraw/zinc/33/70/16/344337016.db2.gz BUCRPGDXQVJGIX-HTQZYQBOSA-N 1 1 141.214 0.321 10 30 ACEEMO CC1(C)C[NH2+]C[C@H](C#N)OC1 168780618 344337050 /nfs/dbraw/zinc/33/70/50/344337050.db2.gz PECPNVJYFHSWIT-ZETCQYMHSA-N 1 1 154.213 0.525 10 30 ACEEMO CC1(C)C[NH2+]C[C@@H](C#N)OC1 168780709 344337145 /nfs/dbraw/zinc/33/71/45/344337145.db2.gz PECPNVJYFHSWIT-SSDOTTSWSA-N 1 1 154.213 0.525 10 30 ACEEMO C=C[C@H](C)[N@@H+]1CCC[C@@H]1CN 168933878 344340365 /nfs/dbraw/zinc/34/03/65/344340365.db2.gz PXSVWIORFIXHSK-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C[C@H](C)[N@H+]1CCC[C@@H]1CN 168933878 344340367 /nfs/dbraw/zinc/34/03/67/344340367.db2.gz PXSVWIORFIXHSK-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C[C@@H](C)[N@@H+]1CCC[C@@H]1CN 168933963 344340382 /nfs/dbraw/zinc/34/03/82/344340382.db2.gz PXSVWIORFIXHSK-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C[C@@H](C)[N@H+]1CCC[C@@H]1CN 168933963 344340383 /nfs/dbraw/zinc/34/03/83/344340383.db2.gz PXSVWIORFIXHSK-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO CC#CCN1CC[C@@H]([NH3+])C[C@@H]1C 168981067 344341461 /nfs/dbraw/zinc/34/14/61/344341461.db2.gz GFTLIDHGVBAQDF-VHSXEESVSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCN1CC[C@H]([NH3+])C[C@@H]1C 168980974 344341524 /nfs/dbraw/zinc/34/15/24/344341524.db2.gz GFTLIDHGVBAQDF-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CC[NH2+]Cc1ccn(C)n1 169046741 344342854 /nfs/dbraw/zinc/34/28/54/344342854.db2.gz RUKHSNNVCYBPDW-UHFFFAOYSA-N 1 1 163.224 0.533 10 30 ACEEMO C=C(C)CC[N@H+]1CC[C@@H](N)C1 169091521 344344459 /nfs/dbraw/zinc/34/44/59/344344459.db2.gz HUXRWWLSIYLLAR-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=C(C)CCN1CC[C@@H]([NH3+])C1 169091521 344344467 /nfs/dbraw/zinc/34/44/67/344344467.db2.gz HUXRWWLSIYLLAR-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO CCC1=NN(CCC#N)C(=O)C1[NH3+] 169090571 344344631 /nfs/dbraw/zinc/34/46/31/344344631.db2.gz RGXRQZSXFJISBV-UHFFFAOYSA-N 1 1 180.211 0.647 10 30 ACEEMO C=C(C)CC[N@H+]1CC[C@H](N)C1 169091418 344344647 /nfs/dbraw/zinc/34/46/47/344344647.db2.gz HUXRWWLSIYLLAR-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=C(C)CCN1CC[C@H]([NH3+])C1 169091418 344344652 /nfs/dbraw/zinc/34/46/52/344344652.db2.gz HUXRWWLSIYLLAR-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO N#CCCN1N=C(C2CC2)C([NH3+])C1=O 169090854 344344727 /nfs/dbraw/zinc/34/47/27/344344727.db2.gz ATYOLDZUIWIFRI-UHFFFAOYSA-N 1 1 192.222 0.962 10 30 ACEEMO C[C@H](O)[C@@H]1CC[N@@H+](CCS)C1 169194636 344348257 /nfs/dbraw/zinc/34/82/57/344348257.db2.gz ARMQUZGBAQLXTH-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H](O)[C@@H]1CC[N@@H+](CCS)C1 169194720 344348296 /nfs/dbraw/zinc/34/82/96/344348296.db2.gz ARMQUZGBAQLXTH-HTQZYQBOSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H](O)[C@H]1CC[N@@H+](CCS)C1 169194879 344348324 /nfs/dbraw/zinc/34/83/24/344348324.db2.gz ARMQUZGBAQLXTH-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO 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VAIZEODYTSWHGY-MRVPVSSYSA-N 1 1 157.213 0.699 10 30 ACEEMO C=C(C)CNN1CC[NH+](C)CC1 215069273 344385302 /nfs/dbraw/zinc/38/53/02/344385302.db2.gz FHQUMTHXVDBHNP-UHFFFAOYSA-N 1 1 169.272 0.315 10 30 ACEEMO C[C@@H](CC#N)NN1CC[NH+](C)CC1 215070230 344385333 /nfs/dbraw/zinc/38/53/33/344385333.db2.gz CJPVLGFAXISEBE-VIFPVBQESA-N 1 1 182.271 0.041 10 30 ACEEMO C[C@H](CC#N)NN1CC[NH+](C)CC1 215070276 344385424 /nfs/dbraw/zinc/38/54/24/344385424.db2.gz CJPVLGFAXISEBE-SECBINFHSA-N 1 1 182.271 0.041 10 30 ACEEMO C[C@@H](C#N)C[N@H+]1CCC[C@@H](CO)C1 216194685 344395673 /nfs/dbraw/zinc/39/56/73/344395673.db2.gz NWUVMMYSVFWCQK-VHSXEESVSA-N 1 1 182.267 0.850 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CCC[C@@H](CO)C1 216194637 344395874 /nfs/dbraw/zinc/39/58/74/344395874.db2.gz NWUVMMYSVFWCQK-NXEZZACHSA-N 1 1 182.267 0.850 10 30 ACEEMO C[C@H](C#N)CN1CC[N@@H+](C)[C@@H](C)C1 216556856 344397914 /nfs/dbraw/zinc/39/79/14/344397914.db2.gz CNACLWMJUXKTHA-ZJUUUORDSA-N 1 1 181.283 0.782 10 30 ACEEMO CC[C@H](C#N)N1CC[N@@H+](C)[C@@H](C)C1 216556492 344398032 /nfs/dbraw/zinc/39/80/32/344398032.db2.gz KLNJMZZIQXVDCF-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO CC[C@@H](C#N)N1CC[N@@H+](C)[C@@H](C)C1 216556443 344398098 /nfs/dbraw/zinc/39/80/98/344398098.db2.gz KLNJMZZIQXVDCF-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO C[C@@H]1CCC[N@H+](C[C@@H](N)C#N)CC1 216832649 344399693 /nfs/dbraw/zinc/39/96/93/344399693.db2.gz HLRIOZCQZQMWGO-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@@H]1CCC[N@@H+](C[C@@H](N)C#N)CC1 216832649 344399697 /nfs/dbraw/zinc/39/96/97/344399697.db2.gz HLRIOZCQZQMWGO-ZJUUUORDSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1CCC[N@H+](C[C@@H](N)C#N)CC1 216832685 344399784 /nfs/dbraw/zinc/39/97/84/344399784.db2.gz HLRIOZCQZQMWGO-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO C[C@H]1CCC[N@@H+](C[C@@H](N)C#N)CC1 216832685 344399785 /nfs/dbraw/zinc/39/97/85/344399785.db2.gz HLRIOZCQZQMWGO-UWVGGRQHSA-N 1 1 181.283 0.959 10 30 ACEEMO O=CCn1c[nH+]c2c1CCCC2 216896388 344399949 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224612409 344470778 /nfs/dbraw/zinc/47/07/78/344470778.db2.gz WALTUEUQXSACIH-QWRGUYRKSA-N 1 1 178.279 0.836 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+]2CCCC[C@@H]12 224612372 344470787 /nfs/dbraw/zinc/47/07/87/344470787.db2.gz WALTUEUQXSACIH-MNOVXSKESA-N 1 1 178.279 0.836 10 30 ACEEMO C#CCN[C@H]1CC[N@H+]2CCC[C@@H]12 224612610 344470838 /nfs/dbraw/zinc/47/08/38/344470838.db2.gz HGKSLPWVUSKERX-UWVGGRQHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CC[NH2+][C@H]1CCN2CCC[C@@H]12 224612610 344470839 /nfs/dbraw/zinc/47/08/39/344470839.db2.gz HGKSLPWVUSKERX-UWVGGRQHSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+]2CCC[C@@H]12 224612561 344470956 /nfs/dbraw/zinc/47/09/56/344470956.db2.gz HGKSLPWVUSKERX-ZJUUUORDSA-N 1 1 164.252 0.446 10 30 ACEEMO C#CC[NH2+][C@@H]1CCN2CCC[C@@H]12 224612561 344470959 /nfs/dbraw/zinc/47/09/59/344470959.db2.gz HGKSLPWVUSKERX-ZJUUUORDSA-N 1 1 164.252 0.446 10 30 ACEEMO C[C@@H]1CCC[N@H+](C[C@@H](N)C#N)[C@@H]1C 224727044 344472542 /nfs/dbraw/zinc/47/25/42/344472542.db2.gz 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/nfs/dbraw/zinc/48/54/23/344485423.db2.gz VRCHIOIBAGVODY-YUMQZZPRSA-N 1 1 185.271 0.853 10 30 ACEEMO C[C@H]1C[C@H](C)CC[N@@H+]1C[C@@H](N)C#N 225765605 344486529 /nfs/dbraw/zinc/48/65/29/344486529.db2.gz XFVKWAGIHQBBSB-UTLUCORTSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@H]1C[C@H](C)CC[N@H+]1C[C@@H](N)C#N 225765605 344486531 /nfs/dbraw/zinc/48/65/31/344486531.db2.gz XFVKWAGIHQBBSB-UTLUCORTSA-N 1 1 181.283 0.958 10 30 ACEEMO C#CCNC[C@H]1CCC[N@H+]1C 226018539 344490278 /nfs/dbraw/zinc/49/02/78/344490278.db2.gz UPNCIYOVHWICHS-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCNC[C@H]1CCC[N@@H+]1C 226018539 344490280 /nfs/dbraw/zinc/49/02/80/344490280.db2.gz UPNCIYOVHWICHS-SECBINFHSA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCNC[C@@H]1CCC[N@H+]1C 226018527 344490319 /nfs/dbraw/zinc/49/03/19/344490319.db2.gz UPNCIYOVHWICHS-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCNC[C@@H]1CCC[N@@H+]1C 226018527 344490321 /nfs/dbraw/zinc/49/03/21/344490321.db2.gz UPNCIYOVHWICHS-VIFPVBQESA-N 1 1 152.241 0.303 10 30 ACEEMO C#CCN1CC[C@@H]([NH3+])[C@@H](CC)C1 226035292 344490862 /nfs/dbraw/zinc/49/08/62/344490862.db2.gz SFFSSBQUKBCERL-VHSXEESVSA-N 1 1 166.268 0.679 10 30 ACEEMO C[N@H+]1CCC[C@H]1CNCC#N 226047095 344491206 /nfs/dbraw/zinc/49/12/06/344491206.db2.gz FUGAHTUAMBPOLN-QMMMGPOBSA-N 1 1 153.229 0.194 10 30 ACEEMO C[N@H+]1CCC[C@H]1CNCCC#N 226056951 344491178 /nfs/dbraw/zinc/49/11/78/344491178.db2.gz AWYRTJRJVQQBPY-VIFPVBQESA-N 1 1 167.256 0.584 10 30 ACEEMO C#CCCC(=O)[C@H]1C[N@@H+](C)CCN1C 226058643 344491247 /nfs/dbraw/zinc/49/12/47/344491247.db2.gz MSCRGNTXHYBWEM-SNVBAGLBSA-N 1 1 194.278 0.215 10 30 ACEEMO C#CCCC(=O)[C@H]1C[N@H+](C)CCN1C 226058643 344491248 /nfs/dbraw/zinc/49/12/48/344491248.db2.gz MSCRGNTXHYBWEM-SNVBAGLBSA-N 1 1 194.278 0.215 10 30 ACEEMO C[N@H+]1CCC[C@@H]1CNCC#N 226047083 344491306 /nfs/dbraw/zinc/49/13/06/344491306.db2.gz FUGAHTUAMBPOLN-MRVPVSSYSA-N 1 1 153.229 0.194 10 30 ACEEMO C#CCC[C@H](O)[C@H]1CN(C)CC[N@H+]1C 226065663 344491715 /nfs/dbraw/zinc/49/17/15/344491715.db2.gz ILCXNEYZEBGDST-MNOVXSKESA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@H](O)[C@H]1C[N@@H+](C)CCN1C 226065663 344491717 /nfs/dbraw/zinc/49/17/17/344491717.db2.gz ILCXNEYZEBGDST-MNOVXSKESA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@H](O)[C@H]1C[N@H+](C)CCN1C 226065663 344491719 /nfs/dbraw/zinc/49/17/19/344491719.db2.gz ILCXNEYZEBGDST-MNOVXSKESA-N 1 1 196.294 0.007 10 30 ACEEMO C=CCC(=O)[C@H]1C[N@@H+](C)CCN1C 226061314 344491858 /nfs/dbraw/zinc/49/18/58/344491858.db2.gz JPGGPQRARVCUAY-SECBINFHSA-N 1 1 182.267 0.377 10 30 ACEEMO C=CCC(=O)[C@H]1C[N@H+](C)CCN1C 226061314 344491861 /nfs/dbraw/zinc/49/18/61/344491861.db2.gz JPGGPQRARVCUAY-SECBINFHSA-N 1 1 182.267 0.377 10 30 ACEEMO C#CCC[C@H](O)[C@@H]1CN(C)CC[N@H+]1C 226065645 344492124 /nfs/dbraw/zinc/49/21/24/344492124.db2.gz ILCXNEYZEBGDST-QWRGUYRKSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@H](O)[C@@H]1C[N@@H+](C)CCN1C 226065645 344492125 /nfs/dbraw/zinc/49/21/25/344492125.db2.gz ILCXNEYZEBGDST-QWRGUYRKSA-N 1 1 196.294 0.007 10 30 ACEEMO C#CCC[C@H](O)[C@@H]1C[N@H+](C)CCN1C 226065645 344492126 /nfs/dbraw/zinc/49/21/26/344492126.db2.gz ILCXNEYZEBGDST-QWRGUYRKSA-N 1 1 196.294 0.007 10 30 ACEEMO C#C[C@H](N)[C@@H]1C[N@H+](CCC)CCO1 226119914 344492255 /nfs/dbraw/zinc/49/22/55/344492255.db2.gz PPUZVFPOHFBESL-UWVGGRQHSA-N 1 1 182.267 0.058 10 30 ACEEMO C#C[C@H](N)[C@@H]1C[N@@H+](CCC)CCO1 226119914 344492258 /nfs/dbraw/zinc/49/22/58/344492258.db2.gz PPUZVFPOHFBESL-UWVGGRQHSA-N 1 1 182.267 0.058 10 30 ACEEMO C#C[C@H](N)[C@H]1C[N@H+](CCC)CCO1 226119924 344492375 /nfs/dbraw/zinc/49/23/75/344492375.db2.gz PPUZVFPOHFBESL-VHSXEESVSA-N 1 1 182.267 0.058 10 30 ACEEMO C#C[C@H](N)[C@H]1C[N@@H+](CCC)CCO1 226119924 344492378 /nfs/dbraw/zinc/49/23/78/344492378.db2.gz PPUZVFPOHFBESL-VHSXEESVSA-N 1 1 182.267 0.058 10 30 ACEEMO C#CC[C@H](O)[C@@H]1C[N@@H+](C(C)C)CCO1 226135023 344492620 /nfs/dbraw/zinc/49/26/20/344492620.db2.gz XLDRPRVWKRHWBJ-QWRGUYRKSA-N 1 1 197.278 0.480 10 30 ACEEMO C#CC[C@H](O)[C@H]1C[N@@H+](C(C)C)CCO1 226135035 344492748 /nfs/dbraw/zinc/49/27/48/344492748.db2.gz XLDRPRVWKRHWBJ-WDEREUQCSA-N 1 1 197.278 0.480 10 30 ACEEMO C#C[C@H](N)[C@H]1C[N@@H+](C(C)C)CCO1 226140792 344493193 /nfs/dbraw/zinc/49/31/93/344493193.db2.gz VDSHXPVBZCOMHQ-VHSXEESVSA-N 1 1 182.267 0.056 10 30 ACEEMO C#C[C@H](N)[C@@H]1C[N@H+](C(C)C)CCO1 226140780 344493262 /nfs/dbraw/zinc/49/32/62/344493262.db2.gz VDSHXPVBZCOMHQ-UWVGGRQHSA-N 1 1 182.267 0.056 10 30 ACEEMO C#C[C@H](N)[C@@H]1C[N@@H+](C(C)C)CCO1 226140780 344493264 /nfs/dbraw/zinc/49/32/64/344493264.db2.gz VDSHXPVBZCOMHQ-UWVGGRQHSA-N 1 1 182.267 0.056 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C)[C@@H]1CCC[C@H]1O 226281853 344497461 /nfs/dbraw/zinc/49/74/61/344497461.db2.gz XECUWXVDVNLAMT-OPRDCNLKSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCC[C@H]1O 226281846 344497467 /nfs/dbraw/zinc/49/74/67/344497467.db2.gz XECUWXVDVNLAMT-IVZWLZJFSA-N 1 1 182.267 0.991 10 30 ACEEMO C=C(C)CC(=O)[C@@H]1COCC[NH2+]1 226432331 344502816 /nfs/dbraw/zinc/50/28/16/344502816.db2.gz OLMBHCYHNMXTSB-QMMMGPOBSA-N 1 1 169.224 0.510 10 30 ACEEMO C=C(C)CC(=O)[C@H]1COCC[NH2+]1 226432334 344502879 /nfs/dbraw/zinc/50/28/79/344502879.db2.gz OLMBHCYHNMXTSB-MRVPVSSYSA-N 1 1 169.224 0.510 10 30 ACEEMO C#CCCN1CC[C@@H]([NH2+]C)[C@@H](C)C1 226425183 344502930 /nfs/dbraw/zinc/50/29/30/344502930.db2.gz RFAGLKGLWLVWLB-WDEREUQCSA-N 1 1 180.295 0.940 10 30 ACEEMO CC(C)[C@H]1CCC[N@H+]1C[C@@H](N)C#N 226568352 344506956 /nfs/dbraw/zinc/50/69/56/344506956.db2.gz OSFWVBBACSBKTG-VHSXEESVSA-N 1 1 181.283 0.958 10 30 ACEEMO CC(C)[C@@H]1CCC[N@H+]1C[C@@H](N)C#N 226568346 344506978 /nfs/dbraw/zinc/50/69/78/344506978.db2.gz OSFWVBBACSBKTG-UWVGGRQHSA-N 1 1 181.283 0.958 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)c1ccncc1F 226828120 344514723 /nfs/dbraw/zinc/51/47/23/344514723.db2.gz DJKNNRZSZGAYMZ-SECBINFHSA-N 1 1 192.193 0.754 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)c1cnccc1C 226829861 344514730 /nfs/dbraw/zinc/51/47/30/344514730.db2.gz 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/nfs/dbraw/zinc/51/63/27/344516327.db2.gz BFDVQLTUNZXIKT-KXUCPTDWSA-N 1 1 181.283 0.971 10 30 ACEEMO C#CC[N@@H+]1CCO[C@H]2CCC[C@H]21 226925445 344517413 /nfs/dbraw/zinc/51/74/13/344517413.db2.gz RHVOBUFIJJQLIT-ZJUUUORDSA-N 1 1 165.236 0.873 10 30 ACEEMO C#CC[N@H+]1CCO[C@H]2CCC[C@H]21 226925445 344517415 /nfs/dbraw/zinc/51/74/15/344517415.db2.gz RHVOBUFIJJQLIT-ZJUUUORDSA-N 1 1 165.236 0.873 10 30 ACEEMO C#CC[N@H+]1CCO[C@@H]2CCC[C@H]21 226925438 344517521 /nfs/dbraw/zinc/51/75/21/344517521.db2.gz RHVOBUFIJJQLIT-NXEZZACHSA-N 1 1 165.236 0.873 10 30 ACEEMO CC#CCN1CC[C@H]([NH3+])[C@@H](C)C1 227069085 344520839 /nfs/dbraw/zinc/52/08/39/344520839.db2.gz MQQKHRNWIBEHRP-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO CC#CCN1CC[C@@H]([NH3+])[C@@H](C)C1 227069074 344520854 /nfs/dbraw/zinc/52/08/54/344520854.db2.gz MQQKHRNWIBEHRP-VHSXEESVSA-N 1 1 166.268 0.679 10 30 ACEEMO C1C[C@H]2OCC[N@H+](C[C@H]3CO3)[C@@H]2C1 227152097 344524166 /nfs/dbraw/zinc/52/41/66/344524166.db2.gz GPOUQWVMAHOCHS-IVZWLZJFSA-N 1 1 183.251 0.639 10 30 ACEEMO C[C@H](O)C[N@H+]1CCC[C@@H](C=O)C1 227218912 344525436 /nfs/dbraw/zinc/52/54/36/344525436.db2.gz GOJBOYPSCHQKJM-DTWKUNHWSA-N 1 1 171.240 0.278 10 30 ACEEMO C[C@@H](O)C[N@H+]1CCC[C@@H](C=O)C1 227218903 344525682 /nfs/dbraw/zinc/52/56/82/344525682.db2.gz GOJBOYPSCHQKJM-RKDXNWHRSA-N 1 1 171.240 0.278 10 30 ACEEMO C[C@H]1CC[N@@H+](CCS)[C@@H]1CO 227217072 344525708 /nfs/dbraw/zinc/52/57/08/344525708.db2.gz ZQPHNGOKZZLRCB-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1CC[N@@H+](CCS)[C@@H]1CO 227217065 344525780 /nfs/dbraw/zinc/52/57/80/344525780.db2.gz ZQPHNGOKZZLRCB-HTQZYQBOSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@H](CS)C[N@H+]1CC[C@@H](O)C1 227247049 344526332 /nfs/dbraw/zinc/52/63/32/344526332.db2.gz RRPFFMPUUJFUMW-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO C[N@H+]1CCC[C@@H]2CN(CC#N)CC[C@H]21 227336144 344528778 /nfs/dbraw/zinc/52/87/78/344528778.db2.gz DFJAHUGXSWECDX-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1CCC[C@H]2CN(CC=O)CC[C@H]21 227341763 344529247 /nfs/dbraw/zinc/52/92/47/344529247.db2.gz YSYGAAPIKHVOSP-WDEREUQCSA-N 1 1 196.294 0.601 10 30 ACEEMO C[N@H+]1CCC[C@@H]2CN(CC=O)CC[C@H]21 227341755 344529261 /nfs/dbraw/zinc/52/92/61/344529261.db2.gz YSYGAAPIKHVOSP-GHMZBOCLSA-N 1 1 196.294 0.601 10 30 ACEEMO C[C@@H](C(N)=O)[NH+]1CCC(C)(C#N)CC1 227352424 344529691 /nfs/dbraw/zinc/52/96/91/344529691.db2.gz VEQHMRRUWIVICO-QMMMGPOBSA-N 1 1 195.266 0.486 10 30 ACEEMO C1O[C@H]1C[N@@H+]1C[C@@H]2CC[C@H](C1)O2 227353100 344529711 /nfs/dbraw/zinc/52/97/11/344529711.db2.gz GVISMZZSQIWIQI-YIZRAAEISA-N 1 1 169.224 0.248 10 30 ACEEMO C1O[C@H]1C[N@H+]1C[C@@H]2CC[C@H](C1)O2 227353100 344529713 /nfs/dbraw/zinc/52/97/13/344529713.db2.gz GVISMZZSQIWIQI-YIZRAAEISA-N 1 1 169.224 0.248 10 30 ACEEMO CC1(C#N)CC[NH+](CC(N)=O)CC1 227353857 344529735 /nfs/dbraw/zinc/52/97/35/344529735.db2.gz GNYCFCYUJPFRRQ-UHFFFAOYSA-N 1 1 181.239 0.097 10 30 ACEEMO C[C@H](C(N)=O)[NH+]1CCC(C)(C#N)CC1 227352431 344529751 /nfs/dbraw/zinc/52/97/51/344529751.db2.gz VEQHMRRUWIVICO-MRVPVSSYSA-N 1 1 195.266 0.486 10 30 ACEEMO O=CCC[N@H+]1CCN2CCCC[C@@H]2C1 227376433 344529934 /nfs/dbraw/zinc/52/99/34/344529934.db2.gz YJFGVNDDRKENRY-LLVKDONJSA-N 1 1 196.294 0.746 10 30 ACEEMO O=CCN1CC[N@H+]2CCCC[C@@H]2C1 227376371 344529944 /nfs/dbraw/zinc/52/99/44/344529944.db2.gz CMTQVUDCAXYRMW-SNVBAGLBSA-N 1 1 182.267 0.355 10 30 ACEEMO C1C[C@@H]2CN(C[C@H]3CO3)CC[N@H+]2C1 227457713 344531141 /nfs/dbraw/zinc/53/11/41/344531141.db2.gz QHTMFPVVDVSVEY-ZJUUUORDSA-N 1 1 182.267 0.165 10 30 ACEEMO C[C@H](C[N@H+]1CCC[C@@H](C#N)C1)C(N)=O 227578700 344535822 /nfs/dbraw/zinc/53/58/22/344535822.db2.gz XYEJNWKVANEBPM-BDAKNGLRSA-N 1 1 195.266 0.343 10 30 ACEEMO C[C@@H](C[N@H+]1CCC[C@@H](C#N)C1)C(N)=O 227578695 344535987 /nfs/dbraw/zinc/53/59/87/344535987.db2.gz XYEJNWKVANEBPM-IUCAKERBSA-N 1 1 195.266 0.343 10 30 ACEEMO C=CC(=O)[C@H]1C[N@H+](C)CCCN1C 227682334 344544161 /nfs/dbraw/zinc/54/41/61/344544161.db2.gz DNOCHVJEPFOPET-SECBINFHSA-N 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/nfs/dbraw/zinc/58/04/24/344580424.db2.gz MWRBMMWVHRKYSS-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[C@H](C)[N@@H+]1CCCNCC1 229039381 344580426 /nfs/dbraw/zinc/58/04/26/344580426.db2.gz MWRBMMWVHRKYSS-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[C@H](C)[N@H+]1CCCNCC1 229039381 344580429 /nfs/dbraw/zinc/58/04/29/344580429.db2.gz MWRBMMWVHRKYSS-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[C@@H](C)[N@@H+]1CCN[C@@H](C)C1 229040661 344580460 /nfs/dbraw/zinc/58/04/60/344580460.db2.gz VDQJVIVUODMQQU-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[C@@H](C)[N@H+]1CCN[C@@H](C)C1 229040661 344580463 /nfs/dbraw/zinc/58/04/63/344580463.db2.gz VDQJVIVUODMQQU-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO CC#CCN1CC[C@@H](C)[C@@H](C[NH3+])C1 229090127 344582006 /nfs/dbraw/zinc/58/20/06/344582006.db2.gz JBUPOSBTLUFPNK-MNOVXSKESA-N 1 1 180.295 0.926 10 30 ACEEMO C=C(Cl)C[NH2+][C@@H]1CNC(=O)C1 229145689 344584088 /nfs/dbraw/zinc/58/40/88/344584088.db2.gz PEXHPDMAUVXQAR-LURJTMIESA-N 1 1 174.631 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/nfs/dbraw/zinc/59/13/84/344591384.db2.gz QPYBKYJERQOPEF-DTWKUNHWSA-N 1 1 154.257 0.903 10 30 ACEEMO CC[C@@](C)(O)C[N@H+](C)CCC#N 229341692 344591791 /nfs/dbraw/zinc/59/17/91/344591791.db2.gz KQXBAVYQTBKKGY-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO CC[C@@](C)(O)C[N@@H+](C)CCC#N 229341692 344591793 /nfs/dbraw/zinc/59/17/93/344591793.db2.gz KQXBAVYQTBKKGY-SECBINFHSA-N 1 1 170.256 0.993 10 30 ACEEMO CC[C@](C)(O)C[N@H+](C)CCC#N 229341709 344591969 /nfs/dbraw/zinc/59/19/69/344591969.db2.gz KQXBAVYQTBKKGY-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO CC[C@](C)(O)C[N@@H+](C)CCC#N 229341709 344591971 /nfs/dbraw/zinc/59/19/71/344591971.db2.gz KQXBAVYQTBKKGY-VIFPVBQESA-N 1 1 170.256 0.993 10 30 ACEEMO C[C@H](CO)C[N@@H+](C)[C@@H](C)CC#N 229425142 344594887 /nfs/dbraw/zinc/59/48/87/344594887.db2.gz DFLCXCWEJLPLOU-IUCAKERBSA-N 1 1 170.256 0.849 10 30 ACEEMO C#C[C@H](C)N[C@@H]1CC[N@H+]2CCC[C@@H]12 229522170 344600173 /nfs/dbraw/zinc/60/01/73/344600173.db2.gz ZDEPAXYMRVHCSZ-AXFHLTTASA-N 1 1 178.279 0.834 10 30 ACEEMO C#C[C@H](C)[NH2+][C@@H]1CCN2CCC[C@@H]12 229522170 344600174 /nfs/dbraw/zinc/60/01/74/344600174.db2.gz ZDEPAXYMRVHCSZ-AXFHLTTASA-N 1 1 178.279 0.834 10 30 ACEEMO C#C[C@H](C)N[C@H]1CC[N@H+]2CCC[C@@H]12 229522184 344600213 /nfs/dbraw/zinc/60/02/13/344600213.db2.gz ZDEPAXYMRVHCSZ-DCAQKATOSA-N 1 1 178.279 0.834 10 30 ACEEMO C#C[C@H](C)[NH2+][C@H]1CCN2CCC[C@@H]12 229522184 344600215 /nfs/dbraw/zinc/60/02/15/344600215.db2.gz ZDEPAXYMRVHCSZ-DCAQKATOSA-N 1 1 178.279 0.834 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1nccn1C 229530797 344600685 /nfs/dbraw/zinc/60/06/85/344600685.db2.gz AEGUBJMPGGYURQ-MRVPVSSYSA-N 1 1 163.224 0.531 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1nccn1C 229530805 344600697 /nfs/dbraw/zinc/60/06/97/344600697.db2.gz AEGUBJMPGGYURQ-QMMMGPOBSA-N 1 1 163.224 0.531 10 30 ACEEMO C#C[C@H](C)N1CCC[C@@H](C[NH3+])C1 229559391 344603155 /nfs/dbraw/zinc/60/31/55/344603155.db2.gz FQYLDLXIUNCQIS-UWVGGRQHSA-N 1 1 166.268 0.679 10 30 ACEEMO C#C[C@H](CC)N1CCC([NH3+])CC1 229558327 344603241 /nfs/dbraw/zinc/60/32/41/344603241.db2.gz KGBYAGPZAWGBLD-SNVBAGLBSA-N 1 1 166.268 0.821 10 30 ACEEMO C#C[C@@H](CC)N1CCC([NH3+])CC1 229558335 344603257 /nfs/dbraw/zinc/60/32/57/344603257.db2.gz KGBYAGPZAWGBLD-JTQLQIEISA-N 1 1 166.268 0.821 10 30 ACEEMO C#C[C@@H](C)N1CCC[C@@H](C[NH3+])C1 229559395 344603307 /nfs/dbraw/zinc/60/33/07/344603307.db2.gz FQYLDLXIUNCQIS-ZJUUUORDSA-N 1 1 166.268 0.679 10 30 ACEEMO C#C[C@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 229562349 344604281 /nfs/dbraw/zinc/60/42/81/344604281.db2.gz DWFQLKVWECZTMW-LPEHRKFASA-N 1 1 164.252 0.159 10 30 ACEEMO C#C[C@H](C)N1CC[C@@H]([NH3+])C[C@@H]1C 229563792 344604323 /nfs/dbraw/zinc/60/43/23/344604323.db2.gz DUETUWBSVZTXES-LPEHRKFASA-N 1 1 166.268 0.820 10 30 ACEEMO C#C[C@H](CC)N1C[C@H]2C[NH2+]C[C@@H]2C1 229562392 344604343 /nfs/dbraw/zinc/60/43/43/344604343.db2.gz DQVLAUAGLFPECJ-GMTAPVOTSA-N 1 1 178.279 0.549 10 30 ACEEMO C#C[C@@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 229562359 344604399 /nfs/dbraw/zinc/60/43/99/344604399.db2.gz DWFQLKVWECZTMW-BBBLOLIVSA-N 1 1 164.252 0.159 10 30 ACEEMO C#C[C@H](CC)N1C[C@@H]2C[NH2+]C[C@@H]2C1 229562377 344604411 /nfs/dbraw/zinc/60/44/11/344604411.db2.gz DQVLAUAGLFPECJ-OUAUKWLOSA-N 1 1 178.279 0.549 10 30 ACEEMO C#C[C@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 229562415 344604424 /nfs/dbraw/zinc/60/44/24/344604424.db2.gz FSSJFFKQCOABOC-XWLWVQCSSA-N 1 1 178.279 0.548 10 30 ACEEMO C#C[C@H](C)N1C[C@H]2C[NH2+]C[C@@H]2C1 229562364 344604495 /nfs/dbraw/zinc/60/44/95/344604495.db2.gz DWFQLKVWECZTMW-IVZWLZJFSA-N 1 1 164.252 0.159 10 30 ACEEMO C#C[C@H](C)N1CC[C@@H]([NH3+])[C@@H](C)C1 229563149 344604511 /nfs/dbraw/zinc/60/45/11/344604511.db2.gz QUGGJUCMLVNDOE-LPEHRKFASA-N 1 1 166.268 0.677 10 30 ACEEMO C#C[C@@H](CC)N1C[C@@H]2C[NH2+]C[C@@H]2C1 229562386 344604578 /nfs/dbraw/zinc/60/45/78/344604578.db2.gz DQVLAUAGLFPECJ-AXFHLTTASA-N 1 1 178.279 0.549 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CC[C@@H]1NCC#N 229606207 344606897 /nfs/dbraw/zinc/60/68/97/344606897.db2.gz KQNUMDMUFUGYHW-BDAKNGLRSA-N 1 1 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/nfs/dbraw/zinc/62/15/14/344621514.db2.gz NBDGOGYKMOSFDX-SCZZXKLOSA-N 1 1 180.251 0.888 10 30 ACEEMO C[C@@H]1C[C@](O)(CC#N)C[N@H+]1C1CC1 229952586 344621741 /nfs/dbraw/zinc/62/17/41/344621741.db2.gz NBDGOGYKMOSFDX-PSASIEDQSA-N 1 1 180.251 0.888 10 30 ACEEMO C#C[C@H](CC)Nc1cc[nH+]c(N)n1 230024599 344624439 /nfs/dbraw/zinc/62/44/39/344624439.db2.gz DBIQJLZVYXOHIV-SSDOTTSWSA-N 1 1 176.223 0.883 10 30 ACEEMO C#C[C@H](CC)Nc1cc(N)[nH+]cn1 230024429 344624443 /nfs/dbraw/zinc/62/44/43/344624443.db2.gz NRWSHIMJFWDFNP-SSDOTTSWSA-N 1 1 176.223 0.883 10 30 ACEEMO C#C[C@@H](CC)Nc1cc(N)[nH+]cn1 230024424 344624471 /nfs/dbraw/zinc/62/44/71/344624471.db2.gz NRWSHIMJFWDFNP-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C#C[C@@H](CC)Nc1cc[nH+]c(N)n1 230024595 344624477 /nfs/dbraw/zinc/62/44/77/344624477.db2.gz DBIQJLZVYXOHIV-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C#C[C@H](CC)Nc1nc(N)cc[nH+]1 230024563 344624485 /nfs/dbraw/zinc/62/44/85/344624485.db2.gz XILINZRRAGZCBF-SSDOTTSWSA-N 1 1 176.223 0.883 10 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/nfs/dbraw/zinc/63/12/61/344631261.db2.gz DGTCBPNQKFEMPZ-VIFPVBQESA-N 1 1 171.240 0.422 10 30 ACEEMO C[C@H]1CC[N@@H+](CC(C)(C)C=O)C[C@@H]1O 230341681 344631280 /nfs/dbraw/zinc/63/12/80/344631280.db2.gz GRQYXNNLCXMMNX-UWVGGRQHSA-N 1 1 199.294 0.914 10 30 ACEEMO C[C@@]1(O)CCC[N@@H+](CC=O)CC1 230359023 344631384 /nfs/dbraw/zinc/63/13/84/344631384.db2.gz DGTCBPNQKFEMPZ-SECBINFHSA-N 1 1 171.240 0.422 10 30 ACEEMO C[C@@H]1CC[N@@H+](CC(C)(C)C=O)C[C@@H]1O 230341679 344631436 /nfs/dbraw/zinc/63/14/36/344631436.db2.gz GRQYXNNLCXMMNX-ZJUUUORDSA-N 1 1 199.294 0.914 10 30 ACEEMO C[C@@H]1CC[N@@H+](CCS)C[C@@H]1O 230360829 344632065 /nfs/dbraw/zinc/63/20/65/344632065.db2.gz LGZMSXSSNKBYCM-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@H]1CC[N@@H+](CCS)C[C@@H]1O 230360832 344632172 /nfs/dbraw/zinc/63/21/72/344632172.db2.gz LGZMSXSSNKBYCM-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO C=CC[C@H]([NH3+])c1ncno1 230716136 344640071 /nfs/dbraw/zinc/64/00/71/344640071.db2.gz IZGFEYUMTQHKOW-YFKPBYRVSA-N 1 1 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C=C(C[NH3+])CN1C[C@H](C)[N@H+](C)[C@H](C)C1 231622952 344654939 /nfs/dbraw/zinc/65/49/39/344654939.db2.gz PMAUMWGOGXULMX-PHIMTYICSA-N 1 1 197.326 0.526 10 30 ACEEMO C=C(C[NH3+])C[N@@H+]1CC[C@H](C)C1 231601991 344655073 /nfs/dbraw/zinc/65/50/73/344655073.db2.gz XUSCTZIJKSUHAH-QMMMGPOBSA-N 1 1 154.257 0.843 10 30 ACEEMO C=C(C[NH3+])CN(C)C 231590715 344655159 /nfs/dbraw/zinc/65/51/59/344655159.db2.gz XZSNKPGIEVCNTK-UHFFFAOYSA-N 1 1 114.192 0.063 10 30 ACEEMO C=C(C[NH3+])CN1CC[N@H+](C)C(C)(C)C1 231617180 344655193 /nfs/dbraw/zinc/65/51/93/344655193.db2.gz UTMAWUSJCXWRJT-UHFFFAOYSA-N 1 1 197.326 0.527 10 30 ACEEMO C=C(C[NH3+])C[N@@H+]1CC[C@@H](C)C1 231601979 344655220 /nfs/dbraw/zinc/65/52/20/344655220.db2.gz XUSCTZIJKSUHAH-MRVPVSSYSA-N 1 1 154.257 0.843 10 30 ACEEMO C[C@H](C#N)C[N@H+](C)C[C@@H](C)CO 231637023 344655423 /nfs/dbraw/zinc/65/54/23/344655423.db2.gz HOZBLVVWIZCRCS-RKDXNWHRSA-N 1 1 170.256 0.706 10 30 ACEEMO C=C(CS)C[NH+]1CCOCC1 231631634 344655751 /nfs/dbraw/zinc/65/57/51/344655751.db2.gz JTZWWCWITAYRTD-UHFFFAOYSA-N 1 1 173.281 0.805 10 30 ACEEMO C#CCN(C)[C@@H]1CCC[NH2+]CC1 231669577 344657084 /nfs/dbraw/zinc/65/70/84/344657084.db2.gz JENIMODULSWAJG-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO C#CCN(C)[C@H]1CCC[NH2+]CC1 231669580 344657129 /nfs/dbraw/zinc/65/71/29/344657129.db2.gz JENIMODULSWAJG-JTQLQIEISA-N 1 1 166.268 0.694 10 30 ACEEMO C#CC[NH2+]Cc1csc(=O)[nH]1 231700037 344657508 /nfs/dbraw/zinc/65/75/08/344657508.db2.gz LWLADPOYCRUIDC-UHFFFAOYSA-N 1 1 168.221 0.159 10 30 ACEEMO CC[N@H+](CCCC#N)CC(N)=O 231820186 344661930 /nfs/dbraw/zinc/66/19/30/344661930.db2.gz DQMPODWDVPFRBI-UHFFFAOYSA-N 1 1 169.228 0.097 10 30 ACEEMO CC[N@@H+](CCCC#N)CC(N)=O 231820186 344661932 /nfs/dbraw/zinc/66/19/32/344661932.db2.gz DQMPODWDVPFRBI-UHFFFAOYSA-N 1 1 169.228 0.097 10 30 ACEEMO C#C[C@@H](C)[NH2+]Cc1ccno1 231895565 344663609 /nfs/dbraw/zinc/66/36/09/344663609.db2.gz OEXNBPRUSMAHBF-SSDOTTSWSA-N 1 1 150.181 0.786 10 30 ACEEMO C#C[C@H](C)[NH2+]Cc1ccno1 231895568 344663825 /nfs/dbraw/zinc/66/38/25/344663825.db2.gz OEXNBPRUSMAHBF-ZETCQYMHSA-N 1 1 150.181 0.786 10 30 ACEEMO CC#CC[NH2+]Cc1ccno1 231897441 344664293 /nfs/dbraw/zinc/66/42/93/344664293.db2.gz NHSMBQFKPQDTLZ-UHFFFAOYSA-N 1 1 150.181 0.788 10 30 ACEEMO C#CC[NH2+]Cc1cccnn1 232477548 344679854 /nfs/dbraw/zinc/67/98/54/344679854.db2.gz HPIQEGWIFRQWRD-UHFFFAOYSA-N 1 1 147.181 0.199 10 30 ACEEMO C#CC(C)(C)Nc1cc[nH+]c(N)n1 232537296 344681615 /nfs/dbraw/zinc/68/16/15/344681615.db2.gz PYMDJOKTKRLACL-UHFFFAOYSA-N 1 1 176.223 0.883 10 30 ACEEMO CC1CC(C#N)(N2CC[NH+](C)CC2)C1 232822994 344693407 /nfs/dbraw/zinc/69/34/07/344693407.db2.gz QNLUMJKWJGBSSL-UHFFFAOYSA-N 1 1 193.294 0.926 10 30 ACEEMO CC[C@@H](C#N)N1CC[N@@H+](C)C[C@@H]1C 233840150 344704841 /nfs/dbraw/zinc/70/48/41/344704841.db2.gz VPJAXHDIDJVIOD-UWVGGRQHSA-N 1 1 181.283 0.924 10 30 ACEEMO CC[C@H](C#N)N1CC[N@@H+](C)C[C@@H]1C 233976269 344709204 /nfs/dbraw/zinc/70/92/04/344709204.db2.gz VPJAXHDIDJVIOD-VHSXEESVSA-N 1 1 181.283 0.924 10 30 ACEEMO CCc1occc1C(NC)=[NH+]N 234218046 344715090 /nfs/dbraw/zinc/71/50/90/344715090.db2.gz RACYJVHLYUVXPM-UHFFFAOYSA-N 1 1 167.212 0.682 10 30 ACEEMO C#CCN(C)c1[nH+]cccc1N 234255530 344716039 /nfs/dbraw/zinc/71/60/39/344716039.db2.gz AONICDGGEUUAST-UHFFFAOYSA-N 1 1 161.208 0.733 10 30 ACEEMO C[NH2+]C[C@H](C#N)C(F)(F)F 234362627 344719144 /nfs/dbraw/zinc/71/91/44/344719144.db2.gz DEKSNZYWOACSJR-BYPYZUCNSA-N 1 1 152.119 0.908 10 30 ACEEMO C[NH2+]C[C@@H](C#N)C(F)(F)F 234364194 344719176 /nfs/dbraw/zinc/71/91/76/344719176.db2.gz DEKSNZYWOACSJR-SCSAIBSYSA-N 1 1 152.119 0.908 10 30 ACEEMO C#C[C@H]([NH2+]C)c1cn(C)cn1 234393430 344719602 /nfs/dbraw/zinc/71/96/02/344719602.db2.gz FTCAYTSHWNQECG-ZETCQYMHSA-N 1 1 149.197 0.314 10 30 ACEEMO C#CC[C@H]([NH2+]C)C(F)F 234433274 344720412 /nfs/dbraw/zinc/72/04/12/344720412.db2.gz ZMFDNKAJNPRVTM-YFKPBYRVSA-N 1 1 133.141 0.863 10 30 ACEEMO C#CC[C@@H]([NH2+]C)C(F)F 234435641 344720818 /nfs/dbraw/zinc/72/08/18/344720818.db2.gz ZMFDNKAJNPRVTM-RXMQYKEDSA-N 1 1 133.141 0.863 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1cn(C)cn1 234449410 344720940 /nfs/dbraw/zinc/72/09/40/344720940.db2.gz FTCAYTSHWNQECG-SSDOTTSWSA-N 1 1 149.197 0.314 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1ccc(OC)nn1 234449108 344720943 /nfs/dbraw/zinc/72/09/43/344720943.db2.gz SYKLVDDXUDKJDI-SSDOTTSWSA-N 1 1 177.207 0.379 10 30 ACEEMO CO[C@@H]1CCC[C@@]([NH3+])(C#N)C1 234756596 344726526 /nfs/dbraw/zinc/72/65/26/344726526.db2.gz NRYZUJLJPPVJJE-SFYZADRCSA-N 1 1 154.213 0.796 10 30 ACEEMO CO[C@H]1CCC[C@]([NH3+])(C#N)C1 234769961 344726809 /nfs/dbraw/zinc/72/68/09/344726809.db2.gz NRYZUJLJPPVJJE-JGVFFNPUSA-N 1 1 154.213 0.796 10 30 ACEEMO CO[C@H]1CCC[C@@]([NH3+])(C#N)C1 234788165 344727324 /nfs/dbraw/zinc/72/73/24/344727324.db2.gz NRYZUJLJPPVJJE-YUMQZZPRSA-N 1 1 154.213 0.796 10 30 ACEEMO CO[C@@H]1CCC[C@]([NH3+])(C#N)C1 234800718 344727860 /nfs/dbraw/zinc/72/78/60/344727860.db2.gz NRYZUJLJPPVJJE-HTQZYQBOSA-N 1 1 154.213 0.796 10 30 ACEEMO CO[C@H]1CC[N@@H+](CCS)C1 234803082 344727924 /nfs/dbraw/zinc/72/79/24/344727924.db2.gz AEDPBPUZXGWCDP-ZETCQYMHSA-N 1 1 161.270 0.637 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CCS)C1 234829615 344729293 /nfs/dbraw/zinc/72/92/93/344729293.db2.gz AEDPBPUZXGWCDP-SSDOTTSWSA-N 1 1 161.270 0.637 10 30 ACEEMO C#C[C@H]([NH3+])c1ccc(OC)nn1 234866760 344729814 /nfs/dbraw/zinc/72/98/14/344729814.db2.gz VISSNESJQCXCAT-LURJTMIESA-N 1 1 163.180 0.118 10 30 ACEEMO C#C[C@@H]([NH3+])c1ccc(OC)nn1 234874533 344729953 /nfs/dbraw/zinc/72/99/53/344729953.db2.gz VISSNESJQCXCAT-ZCFIWIBFSA-N 1 1 163.180 0.118 10 30 ACEEMO CO[C@H]1CC[N@@H+](C[C@@H]2CO2)C1 234880196 344730169 /nfs/dbraw/zinc/73/01/69/344730169.db2.gz WCLCNMQRYKTEEJ-JGVFFNPUSA-N 1 1 157.213 0.106 10 30 ACEEMO C#CC[C@H](C)Nc1cc[nH+]c(N)n1 235084914 344732474 /nfs/dbraw/zinc/73/24/74/344732474.db2.gz AUOVSXIITHVGFK-ZETCQYMHSA-N 1 1 176.223 0.883 10 30 ACEEMO C[C@H](C#N)CN1CC[N@@H+](C)C[C@@H]1C 235111421 344733216 /nfs/dbraw/zinc/73/32/16/344733216.db2.gz YZWRCNLXOAFANV-ZJUUUORDSA-N 1 1 181.283 0.782 10 30 ACEEMO C[C@H](C#N)C[N@H+]1CC[C@@](C)(O)C1 235134011 344733784 /nfs/dbraw/zinc/73/37/84/344733784.db2.gz PHCBBKYTZHAIMO-RKDXNWHRSA-N 1 1 168.240 0.603 10 30 ACEEMO C#C[C@@H](C)Nc1cc[nH+]c(N)n1 235223851 344736231 /nfs/dbraw/zinc/73/62/31/344736231.db2.gz SCGVXDSRWAEJRO-ZCFIWIBFSA-N 1 1 162.196 0.492 10 30 ACEEMO C[C@@H](O)C1CC[NH+](CC=O)CC1 235240695 344737679 /nfs/dbraw/zinc/73/76/79/344737679.db2.gz ZHWJQZVJTAQOSV-MRVPVSSYSA-N 1 1 171.240 0.278 10 30 ACEEMO C=C[C@H](C)[N@@H+]1C[C@@H](C)[C@@H](N)C1 235262267 344738393 /nfs/dbraw/zinc/73/83/93/344738393.db2.gz IIWKTNWNNYGIPO-VGMNWLOBSA-N 1 1 154.257 0.840 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@@H](C)[C@@H](N)C1 235262267 344738396 /nfs/dbraw/zinc/73/83/96/344738396.db2.gz IIWKTNWNNYGIPO-VGMNWLOBSA-N 1 1 154.257 0.840 10 30 ACEEMO C[C@@H](S)C(=O)N[C@@H]1CC[N@@H+](C)C1 235288589 344741023 /nfs/dbraw/zinc/74/10/23/344741023.db2.gz TXXZKAOOPSDURH-RNFRBKRXSA-N 1 1 188.296 0.125 10 30 ACEEMO C[C@@H](S)C(=O)N[C@H]1CC[N@@H+](C)C1 235293081 344741258 /nfs/dbraw/zinc/74/12/58/344741258.db2.gz TXXZKAOOPSDURH-RQJHMYQMSA-N 1 1 188.296 0.125 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CCCN1CC=O 235333870 344744528 /nfs/dbraw/zinc/74/45/28/344744528.db2.gz JFVKOHUCKFZCKL-SECBINFHSA-N 1 1 170.256 0.211 10 30 ACEEMO C[C@@H]1C[N@@H+](C)CCCN1C[C@@H]1CO1 235356393 344745727 /nfs/dbraw/zinc/74/57/27/344745727.db2.gz MPMNLEGJJRISFC-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO C[C@@H]1CN(C)CCC[N@@H+]1C[C@@H]1CO1 235356393 344745729 /nfs/dbraw/zinc/74/57/29/344745729.db2.gz MPMNLEGJJRISFC-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO C[C@@H]1CN(C)CCC[N@H+]1C[C@@H]1CO1 235356393 344745731 /nfs/dbraw/zinc/74/57/31/344745731.db2.gz MPMNLEGJJRISFC-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](C)[C@@H](N)C1 235358396 344746144 /nfs/dbraw/zinc/74/61/44/344746144.db2.gz CJWGJOFHJVYURF-BDAKNGLRSA-N 1 1 152.241 0.289 10 30 ACEEMO 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1 184.283 0.411 10 30 ACEEMO CCN1CC[N@H+](C[C@@H]2CO2)C[C@H]1C 250250889 344831298 /nfs/dbraw/zinc/83/12/98/344831298.db2.gz INMLSTIVBSZFCG-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CCN1CC[N@@H+](C[C@@H]2CO2)C[C@H]1C 250250889 344831300 /nfs/dbraw/zinc/83/13/00/344831300.db2.gz INMLSTIVBSZFCG-NXEZZACHSA-N 1 1 184.283 0.411 10 30 ACEEMO CCN1CC[N@@H+](CCS)C[C@H]1C 250355082 344832213 /nfs/dbraw/zinc/83/22/13/344832213.db2.gz RZPCHHJSZQFCBN-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CC[N@@H+]1CCN(CCS)C[C@H]1C 250355082 344832215 /nfs/dbraw/zinc/83/22/15/344832215.db2.gz RZPCHHJSZQFCBN-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CC[N@H+]1CCN(CCS)C[C@H]1C 250355082 344832218 /nfs/dbraw/zinc/83/22/18/344832218.db2.gz RZPCHHJSZQFCBN-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C#CCN(C)[C@H]1CC[C@H]1C[NH3+] 250452883 344833939 /nfs/dbraw/zinc/83/39/39/344833939.db2.gz VZCVDWRBQXGCLA-IUCAKERBSA-N 1 1 152.241 0.289 10 30 ACEEMO C#CCN(C)C[C@@H]1CCC[C@H]1[NH3+] 250454153 344833784 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MQTPZLSCPPLCMZ-GARJFASQSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CC[C@H](N[C@@H]2CCC[C@H]2C#N)C1 250611012 344837453 /nfs/dbraw/zinc/83/74/53/344837453.db2.gz MQTPZLSCPPLCMZ-GARJFASQSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@@H+]1CC[C@H](N[C@H]2CCC[C@H]2C#N)C1 250611011 344837495 /nfs/dbraw/zinc/83/74/95/344837495.db2.gz MQTPZLSCPPLCMZ-DCAQKATOSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CC[C@H](N[C@H]2CCC[C@H]2C#N)C1 250611011 344837496 /nfs/dbraw/zinc/83/74/96/344837496.db2.gz MQTPZLSCPPLCMZ-DCAQKATOSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@@H+]1CC[C@H](N[C@H]2CCC[C@@H]2C#N)C1 250611016 344837696 /nfs/dbraw/zinc/83/76/96/344837696.db2.gz MQTPZLSCPPLCMZ-VWYCJHECSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CC[C@H](N[C@H]2CCC[C@@H]2C#N)C1 250611016 344837699 /nfs/dbraw/zinc/83/76/99/344837699.db2.gz MQTPZLSCPPLCMZ-VWYCJHECSA-N 1 1 193.294 0.972 10 30 ACEEMO C#CCN[C@H]1CC[N@H+]2CCC[C@H]2C1 250636393 344837835 /nfs/dbraw/zinc/83/78/35/344837835.db2.gz FXAZFQGCHOAVDF-QWRGUYRKSA-N 1 1 178.279 0.836 10 30 ACEEMO C#CCN[C@@H]1CC[N@H+]2CCC[C@H]2C1 250636388 344837846 /nfs/dbraw/zinc/83/78/46/344837846.db2.gz FXAZFQGCHOAVDF-MNOVXSKESA-N 1 1 178.279 0.836 10 30 ACEEMO C#CCN1CCC[N@H+]2CCC[C@H]2C1 250641269 344837930 /nfs/dbraw/zinc/83/79/30/344837930.db2.gz HIHBTTJHURTBMG-NSHDSACASA-N 1 1 178.279 0.790 10 30 ACEEMO CN[C@@]1(C#N)CC[N@H+]2CCC[C@H]2C1 250784568 344840949 /nfs/dbraw/zinc/84/09/49/344840949.db2.gz YYXJDLPWQSBPLY-UWVGGRQHSA-N 1 1 179.267 0.726 10 30 ACEEMO CN[C@]1(C#N)CC[N@H+]2CCC[C@H]2C1 250784572 344841045 /nfs/dbraw/zinc/84/10/45/344841045.db2.gz YYXJDLPWQSBPLY-VHSXEESVSA-N 1 1 179.267 0.726 10 30 ACEEMO N#CCN[C@@H]1CC[N@H+]2CCCC[C@H]12 250833942 344841999 /nfs/dbraw/zinc/84/19/99/344841999.db2.gz KEFZAPLNNVVQLY-NXEZZACHSA-N 1 1 179.267 0.726 10 30 ACEEMO O=C[C@H]1CCCC[N@@H+]1[C@H]1CCOC1 250834078 344842007 /nfs/dbraw/zinc/84/20/07/344842007.db2.gz KGDCJTBSXHCIJL-ZJUUUORDSA-N 1 1 183.251 0.829 10 30 ACEEMO O=C[C@H]1CCCC[N@H+]1[C@H]1CCOC1 250834078 344842008 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ACEEMO C#C[C@H](C)N1CC[C@@H]([NH3+])C[C@H]1C 252934532 344920145 /nfs/dbraw/zinc/92/01/45/344920145.db2.gz DUETUWBSVZTXES-IVZWLZJFSA-N 1 1 166.268 0.820 10 30 ACEEMO C#C[C@H](C)N1CCC[C@H](C[NH3+])C1 252935814 344920156 /nfs/dbraw/zinc/92/01/56/344920156.db2.gz FQYLDLXIUNCQIS-VHSXEESVSA-N 1 1 166.268 0.679 10 30 ACEEMO C#C[C@H](C)N1C[C@@H]2C[NH2+]C[C@H]2C1 252934697 344920188 /nfs/dbraw/zinc/92/01/88/344920188.db2.gz DWFQLKVWECZTMW-GUBZILKMSA-N 1 1 164.252 0.159 10 30 ACEEMO C#C[C@H](C)N1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252935935 344920196 /nfs/dbraw/zinc/92/01/96/344920196.db2.gz FSSJFFKQCOABOC-VLEAKVRGSA-N 1 1 178.279 0.548 10 30 ACEEMO C#CC[C@@H](C)[N@@H+]1CCNC[C@H]1C 252955150 344921723 /nfs/dbraw/zinc/92/17/23/344921723.db2.gz RAXGAOSFCYHGIZ-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#CC[C@@H](C)[N@H+]1CCNC[C@H]1C 252955150 344921724 /nfs/dbraw/zinc/92/17/24/344921724.db2.gz RAXGAOSFCYHGIZ-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](C)N1CC[C@H]([NH3+])[C@H](C)C1 252954665 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GCHAAOSJJNBTNT-UTLUCORTSA-N 1 1 197.282 0.337 10 30 ACEEMO C1COCC[N@@H+](CC[C@H]2CO2)C1 306536712 345409587 /nfs/dbraw/zinc/40/95/87/345409587.db2.gz QRPXDOQCEKDRCA-VIFPVBQESA-N 1 1 171.240 0.498 10 30 ACEEMO C1COCC[N@@H+](CC[C@@H]2CO2)C1 306536704 345409609 /nfs/dbraw/zinc/40/96/09/345409609.db2.gz QRPXDOQCEKDRCA-SECBINFHSA-N 1 1 171.240 0.498 10 30 ACEEMO CC(C)(C=O)[N@H+]1CCC[C@@H](O)CC1 306536863 345410215 /nfs/dbraw/zinc/41/02/15/345410215.db2.gz HWAXDDVQCOUWOO-SECBINFHSA-N 1 1 185.267 0.811 10 30 ACEEMO CC(C)(C=O)[N@H+]1CCC[C@H](O)CC1 306536864 345410239 /nfs/dbraw/zinc/41/02/39/345410239.db2.gz HWAXDDVQCOUWOO-VIFPVBQESA-N 1 1 185.267 0.811 10 30 ACEEMO CO/[NH+]=C/c1ccc(N)nc1 306542400 345416686 /nfs/dbraw/zinc/41/66/86/345416686.db2.gz QWPVODDMCXRDIW-BJMVGYQFSA-N 1 1 151.169 0.644 10 30 ACEEMO N#CC1([C@@]2(O)CC[N@H+]3CCC[C@H]32)CC1 306543405 345417574 /nfs/dbraw/zinc/41/75/74/345417574.db2.gz SKTQQRHQVVCZLV-GXSJLCMTSA-N 1 1 192.262 0.889 10 30 ACEEMO 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PTNWPDBTMPEOPB-RKDXNWHRSA-N 1 1 152.241 0.207 10 30 ACEEMO C#CCN[C@H](C)[C@H]1CC[NH2+]C1 306581418 345458836 /nfs/dbraw/zinc/45/88/36/345458836.db2.gz PTNWPDBTMPEOPB-BDAKNGLRSA-N 1 1 152.241 0.207 10 30 ACEEMO C#CCN[C@@H](C)[C@H]1CC[NH2+]C1 306581420 345458911 /nfs/dbraw/zinc/45/89/11/345458911.db2.gz PTNWPDBTMPEOPB-IUCAKERBSA-N 1 1 152.241 0.207 10 30 ACEEMO C#CCN[C@@H](C)[C@@H]1CC[NH2+]C1 306581419 345458930 /nfs/dbraw/zinc/45/89/30/345458930.db2.gz PTNWPDBTMPEOPB-DTWKUNHWSA-N 1 1 152.241 0.207 10 30 ACEEMO Cc1ccc(CN/C(N)=[NH+]/O)nc1 306586885 345463869 /nfs/dbraw/zinc/46/38/69/345463869.db2.gz RRHCMLAWKHTKNN-UHFFFAOYSA-N 1 1 180.211 0.184 10 30 ACEEMO C(C[N@@H+]1C[C@H]2C[C@H]2C1)[C@H]1CO1 306595846 345472274 /nfs/dbraw/zinc/47/22/74/345472274.db2.gz LROSFSFTORDMPP-YIZRAAEISA-N 1 1 153.225 0.727 10 30 ACEEMO C#CCC[N@H+]1CCC[C@@H]([NH3+])[C@@H]1C 306598135 345474363 /nfs/dbraw/zinc/47/43/63/345474363.db2.gz PAUITFBBCAKTTQ-VHSXEESVSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCC[N@H+]1CCC[C@H]([NH3+])[C@@H]1C 306598134 345474378 /nfs/dbraw/zinc/47/43/78/345474378.db2.gz PAUITFBBCAKTTQ-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCC[N@H+]1CCC[C@@H]([NH3+])[C@H]1C 306598133 345474416 /nfs/dbraw/zinc/47/44/16/345474416.db2.gz PAUITFBBCAKTTQ-NXEZZACHSA-N 1 1 166.268 0.821 10 30 ACEEMO C#CCC[N@H+]1CCC[C@H]([NH3+])[C@H]1C 306598136 345474497 /nfs/dbraw/zinc/47/44/97/345474497.db2.gz PAUITFBBCAKTTQ-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO CC1(C)[C@H]2C[N@@H+](C/C(N)=N/O)C[C@H]21 306600407 345476411 /nfs/dbraw/zinc/47/64/11/345476411.db2.gz TXTVQQFWUPHVLJ-KNVOCYPGSA-N 1 1 183.255 0.321 10 30 ACEEMO C#CCN1CC[C@@H]2CC[N@H+](C)[C@H]2C1 306600545 345476830 /nfs/dbraw/zinc/47/68/30/345476830.db2.gz ZSNOEDNCAFAGIR-QWRGUYRKSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@H]2CC[N@H+](C)[C@H]2C1 306600544 345476872 /nfs/dbraw/zinc/47/68/72/345476872.db2.gz ZSNOEDNCAFAGIR-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@@H]2CC[N@H+](C)[C@@H]2C1 306600546 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RHUKTVOKFYZZFT-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H]1CC[C@@H](O)C[N@H+]1CCC#N 306606215 345481112 /nfs/dbraw/zinc/48/11/12/345481112.db2.gz RHUKTVOKFYZZFT-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](O)C[C@H]1C 306607268 345481523 /nfs/dbraw/zinc/48/15/23/345481523.db2.gz TVHOJYCVESAMER-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CCC[N@@H+]1CC[C@H](O)C[C@H]1C 306607270 345481731 /nfs/dbraw/zinc/48/17/31/345481731.db2.gz TVHOJYCVESAMER-ZJUUUORDSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](O)C[C@@H]1C 306607269 345481748 /nfs/dbraw/zinc/48/17/48/345481748.db2.gz TVHOJYCVESAMER-VHSXEESVSA-N 1 1 167.252 0.855 10 30 ACEEMO CC#CC[N@@H+]1CCC(F)(F)[C@@H](O)C1 306611003 345485083 /nfs/dbraw/zinc/48/50/83/345485083.db2.gz CAHFKNBIJVZWAX-QMMMGPOBSA-N 1 1 189.205 0.712 10 30 ACEEMO CC#CC[N@H+]1CCC(F)(F)[C@@H](O)C1 306611003 345485085 /nfs/dbraw/zinc/48/50/85/345485085.db2.gz CAHFKNBIJVZWAX-QMMMGPOBSA-N 1 1 189.205 0.712 10 30 ACEEMO CC#CC[N@@H+]1CCC(F)(F)[C@H](O)C1 306611002 345485206 /nfs/dbraw/zinc/48/52/06/345485206.db2.gz CAHFKNBIJVZWAX-MRVPVSSYSA-N 1 1 189.205 0.712 10 30 ACEEMO CC#CC[N@H+]1CCC(F)(F)[C@H](O)C1 306611002 345485208 /nfs/dbraw/zinc/48/52/08/345485208.db2.gz CAHFKNBIJVZWAX-MRVPVSSYSA-N 1 1 189.205 0.712 10 30 ACEEMO C#CC[N@H+](C)C[C@@H]1CCOC1 306611269 345485588 /nfs/dbraw/zinc/48/55/88/345485588.db2.gz FXNIZKSWDHEHRB-VIFPVBQESA-N 1 1 153.225 0.588 10 30 ACEEMO C#CC[N@H+](C)C[C@H]1CCOC1 306611268 345485603 /nfs/dbraw/zinc/48/56/03/345485603.db2.gz FXNIZKSWDHEHRB-SECBINFHSA-N 1 1 153.225 0.588 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)CC(C)(C)O 306618962 345491579 /nfs/dbraw/zinc/49/15/79/345491579.db2.gz UAYFBEKKLAJOSF-MRVPVSSYSA-N 1 1 155.241 0.711 10 30 ACEEMO C#CCN1CC[C@@]2(CCC[C@@H]2[NH3+])C1 306618474 345491597 /nfs/dbraw/zinc/49/15/97/345491597.db2.gz SOUXNTNEPSUSJO-QWRGUYRKSA-N 1 1 178.279 0.823 10 30 ACEEMO C#CCN1CC[C@@]2(CCC[C@H]2[NH3+])C1 306618473 345491784 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1 124.187 0.883 10 30 ACEEMO O=C(NO)[C@@H]1CCCc2[nH+]ccn21 306627526 345498718 /nfs/dbraw/zinc/49/87/18/345498718.db2.gz IUDYQIGMGBNIPN-LURJTMIESA-N 1 1 181.195 0.266 10 30 ACEEMO O=C(NO)[C@H]1CCCc2[nH+]ccn21 306627529 345498734 /nfs/dbraw/zinc/49/87/34/345498734.db2.gz IUDYQIGMGBNIPN-ZCFIWIBFSA-N 1 1 181.195 0.266 10 30 ACEEMO C#CCCN1CC[NH2+]C[C@H](C)C1 306627567 345499151 /nfs/dbraw/zinc/49/91/51/345499151.db2.gz IVWAEXLGGDZGFX-JTQLQIEISA-N 1 1 166.268 0.551 10 30 ACEEMO C#CCCN1CC[NH2+]C[C@@H](C)C1 306627569 345499252 /nfs/dbraw/zinc/49/92/52/345499252.db2.gz IVWAEXLGGDZGFX-SNVBAGLBSA-N 1 1 166.268 0.551 10 30 ACEEMO C#CC[NH+]1CCC(C#N)(OC)CC1 306628296 345499300 /nfs/dbraw/zinc/49/93/00/345499300.db2.gz BQROANRLSLAQMH-UHFFFAOYSA-N 1 1 178.235 0.624 10 30 ACEEMO O=[S@@]1CCC[N@@H+](CCS)CC1 306634719 345503192 /nfs/dbraw/zinc/50/31/92/345503192.db2.gz WUUTXYHTZWRJNJ-LLVKDONJSA-N 1 1 193.337 0.371 10 30 ACEEMO O=[S@@]1CCC[N@H+](CCS)CC1 306634719 345503194 /nfs/dbraw/zinc/50/31/94/345503194.db2.gz WUUTXYHTZWRJNJ-LLVKDONJSA-N 1 1 193.337 0.371 10 30 ACEEMO C[C@H]1C[C@H](O)C[N@H+]1CCC=O 306639896 345508204 /nfs/dbraw/zinc/50/82/04/345508204.db2.gz OLBJPTNLCKMNIB-YUMQZZPRSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[C@H](O)C[N@H+]1CCC=O 306639895 345508237 /nfs/dbraw/zinc/50/82/37/345508237.db2.gz OLBJPTNLCKMNIB-SFYZADRCSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[C@@H](O)C[N@H+]1CCC=O 306639893 345508275 /nfs/dbraw/zinc/50/82/75/345508275.db2.gz OLBJPTNLCKMNIB-HTQZYQBOSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H]1C[C@@H](O)C[N@H+]1CCC=O 306639894 345508289 /nfs/dbraw/zinc/50/82/89/345508289.db2.gz OLBJPTNLCKMNIB-JGVFFNPUSA-N 1 1 157.213 0.031 10 30 ACEEMO N#CCc1n[nH]c(Cn2ccnc2)n1 306642699 345511078 /nfs/dbraw/zinc/51/10/78/345511078.db2.gz ULPGZEBMHAYJJR-UHFFFAOYSA-N 1 1 188.194 0.116 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](C)C1 306658147 345523766 /nfs/dbraw/zinc/52/37/66/345523766.db2.gz IMHYURISFHVZHK-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](C)C1 306658147 345523770 /nfs/dbraw/zinc/52/37/70/345523770.db2.gz IMHYURISFHVZHK-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H](C)C1 306658145 345524066 /nfs/dbraw/zinc/52/40/66/345524066.db2.gz IMHYURISFHVZHK-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H](C)C1 306658145 345524068 /nfs/dbraw/zinc/52/40/68/345524068.db2.gz IMHYURISFHVZHK-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C#C[C@H]([NH2+]C)c1ccc(C)nn1 306659410 345524621 /nfs/dbraw/zinc/52/46/21/345524621.db2.gz OYWQIBGTYRQHKK-QMMMGPOBSA-N 1 1 161.208 0.679 10 30 ACEEMO C#C[C@@H]([NH2+]C)c1ccc(C)nn1 306659409 345524747 /nfs/dbraw/zinc/52/47/47/345524747.db2.gz OYWQIBGTYRQHKK-MRVPVSSYSA-N 1 1 161.208 0.679 10 30 ACEEMO OC1(C2CC2)C[NH+](CCS)C1 306661402 345526011 /nfs/dbraw/zinc/52/60/11/345526011.db2.gz OBLPIRUANBKAHN-UHFFFAOYSA-N 1 1 173.281 0.373 10 30 ACEEMO CC(C)(C=O)[N@H+]1CC[C@H](O)C1 306661936 345526398 /nfs/dbraw/zinc/52/63/98/345526398.db2.gz OYRVJUFMSWRLFC-ZETCQYMHSA-N 1 1 157.213 0.031 10 30 ACEEMO CC(C)(C=O)[N@H+]1CC[C@@H](O)C1 306661935 345526453 /nfs/dbraw/zinc/52/64/53/345526453.db2.gz OYRVJUFMSWRLFC-SSDOTTSWSA-N 1 1 157.213 0.031 10 30 ACEEMO CCC1(C)C[NH+](CC=O)C1 306663047 345527126 /nfs/dbraw/zinc/52/71/26/345527126.db2.gz QFDGOXYBSQYQPB-UHFFFAOYSA-N 1 1 141.214 0.917 10 30 ACEEMO C[C@H]1[C@@H](O)CCC[N@H+]1CCS 306663828 345527609 /nfs/dbraw/zinc/52/76/09/345527609.db2.gz RFJNFTFMRCBTNJ-YUMQZZPRSA-N 1 1 175.297 0.761 10 30 ACEEMO C[C@@H]1[C@@H](O)CCC[N@H+]1CCS 306663827 345527789 /nfs/dbraw/zinc/52/77/89/345527789.db2.gz RFJNFTFMRCBTNJ-SFYZADRCSA-N 1 1 175.297 0.761 10 30 ACEEMO C[C@H]1[C@H](O)CCC[N@H+]1CCS 306663826 345527862 /nfs/dbraw/zinc/52/78/62/345527862.db2.gz RFJNFTFMRCBTNJ-JGVFFNPUSA-N 1 1 175.297 0.761 10 30 ACEEMO C[C@@H]1[C@H](O)CCC[N@H+]1CCS 306663825 345528008 /nfs/dbraw/zinc/52/80/08/345528008.db2.gz RFJNFTFMRCBTNJ-HTQZYQBOSA-N 1 1 175.297 0.761 10 30 ACEEMO C#C[C@H]([NH3+])c1ccc(C)nn1 306666335 345529418 /nfs/dbraw/zinc/52/94/18/345529418.db2.gz ZHQUQKLUXMBEKJ-ZETCQYMHSA-N 1 1 147.181 0.418 10 30 ACEEMO C[C@@H]1C[C@H](O)C[N@@H+](CCS)C1 306666741 345529457 /nfs/dbraw/zinc/52/94/57/345529457.db2.gz GFLOUSHAQVFJFL-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO C#C[C@@H]([NH3+])c1ccc(C)nn1 306666334 345529647 /nfs/dbraw/zinc/52/96/47/345529647.db2.gz ZHQUQKLUXMBEKJ-SSDOTTSWSA-N 1 1 147.181 0.418 10 30 ACEEMO CC1(C)[C@H]2C[N@H+](C[C@@H](N)C#N)C[C@H]21 306667768 345530133 /nfs/dbraw/zinc/53/01/33/345530133.db2.gz VSPMCWUBXNENLK-XHNCKOQMSA-N 1 1 179.267 0.425 10 30 ACEEMO CC1(C)[C@H]2C[N@@H+](C[C@@H](N)C#N)C[C@H]21 306667768 345530135 /nfs/dbraw/zinc/53/01/35/345530135.db2.gz VSPMCWUBXNENLK-XHNCKOQMSA-N 1 1 179.267 0.425 10 30 ACEEMO CC1(C)[C@H]2C[N@H+](C[C@H](N)C#N)C[C@H]21 306667766 345530191 /nfs/dbraw/zinc/53/01/91/345530191.db2.gz VSPMCWUBXNENLK-HLTSFMKQSA-N 1 1 179.267 0.425 10 30 ACEEMO CC1(C)[C@H]2C[N@@H+](C[C@H](N)C#N)C[C@H]21 306667766 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/nfs/dbraw/zinc/56/90/42/345569042.db2.gz FUOACPIOBNQVRJ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO CN1CCC[N@@H+](C(C)(C)C=O)CC1 306716489 345569044 /nfs/dbraw/zinc/56/90/44/345569044.db2.gz FUOACPIOBNQVRJ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO CN1CCC[N@H+](C(C)(C)C=O)CC1 306716489 345569046 /nfs/dbraw/zinc/56/90/46/345569046.db2.gz FUOACPIOBNQVRJ-UHFFFAOYSA-N 1 1 184.283 0.601 10 30 ACEEMO C#CC[N@@H+]1C[C@H](C)[C@@H]1C 306737955 345584750 /nfs/dbraw/zinc/58/47/50/345584750.db2.gz ZXUPCXCCKGTSJV-YUMQZZPRSA-N 1 1 123.199 0.960 10 30 ACEEMO C#C[C@@H](C)[N@H+](C)Cc1cnc(N)nc1 306719680 345570853 /nfs/dbraw/zinc/57/08/53/345570853.db2.gz YHPNSSQMBMWFGV-MRVPVSSYSA-N 1 1 190.250 0.512 10 30 ACEEMO C#C[C@@H](C)[N@@H+](C)Cc1cnc(N)nc1 306719680 345570855 /nfs/dbraw/zinc/57/08/55/345570855.db2.gz YHPNSSQMBMWFGV-MRVPVSSYSA-N 1 1 190.250 0.512 10 30 ACEEMO C#C[C@H](C)[N@H+](C)Cc1cnc(N)nc1 306719681 345571155 /nfs/dbraw/zinc/57/11/55/345571155.db2.gz YHPNSSQMBMWFGV-QMMMGPOBSA-N 1 1 190.250 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/nfs/dbraw/zinc/57/67/55/345576755.db2.gz LLLSXSLVJFXVKT-QWRGUYRKSA-N 1 1 179.263 0.999 10 30 ACEEMO C[C@@H]1CC[C@@H](O)C[N@H+]1CCS 306731533 345580244 /nfs/dbraw/zinc/58/02/44/345580244.db2.gz GNMALOMGRQSSTI-HTQZYQBOSA-N 1 1 175.297 0.761 10 30 ACEEMO C[C@H]1CC[C@@H](O)C[N@H+]1CCS 306731534 345580377 /nfs/dbraw/zinc/58/03/77/345580377.db2.gz GNMALOMGRQSSTI-JGVFFNPUSA-N 1 1 175.297 0.761 10 30 ACEEMO C[C@@H]1CC[C@H](O)C[N@H+]1CCS 306731535 345580358 /nfs/dbraw/zinc/58/03/58/345580358.db2.gz GNMALOMGRQSSTI-SFYZADRCSA-N 1 1 175.297 0.761 10 30 ACEEMO C#CCON1CC[N@H+]2CCCC[C@@H]2C1 306734616 345582467 /nfs/dbraw/zinc/58/24/67/345582467.db2.gz VABQOTSGLBHRDW-LLVKDONJSA-N 1 1 194.278 0.721 10 30 ACEEMO C#CCON1CC[N@H+]2CCCC[C@H]2C1 306734617 345582556 /nfs/dbraw/zinc/58/25/56/345582556.db2.gz VABQOTSGLBHRDW-NSHDSACASA-N 1 1 194.278 0.721 10 30 ACEEMO C[C@H](/C(N)=N/O)[NH+]1CC(C)(C)C1 306737149 345584052 /nfs/dbraw/zinc/58/40/52/345584052.db2.gz RCBOWEWXZUMOOT-ZCFIWIBFSA-N 1 1 171.244 0.463 10 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/nfs/dbraw/zinc/58/47/79/345584779.db2.gz AANPLJKXGRLLBQ-RNFRBKRXSA-N 1 1 171.244 0.463 10 30 ACEEMO C[C@H]1[C@H](C)CC[N@H+]1C/C(N)=N/O 306738083 345584812 /nfs/dbraw/zinc/58/48/12/345584812.db2.gz AANPLJKXGRLLBQ-RQJHMYQMSA-N 1 1 171.244 0.463 10 30 ACEEMO C=CC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306742524 345586692 /nfs/dbraw/zinc/58/66/92/345586692.db2.gz VYNGUMAIUHFEIU-JVHMLUBASA-N 1 1 152.241 0.451 10 30 ACEEMO C=CCN1C[C@@H]2C[C@H](C1)C2[NH3+] 306742524 345586693 /nfs/dbraw/zinc/58/66/93/345586693.db2.gz VYNGUMAIUHFEIU-JVHMLUBASA-N 1 1 152.241 0.451 10 30 ACEEMO C#CCN[C@@](C)(C#N)[C@H]1CCCC[NH2+]1 306743140 345587230 /nfs/dbraw/zinc/58/72/30/345587230.db2.gz WRFIPWIXHPTJKV-MNOVXSKESA-N 1 1 191.278 0.634 10 30 ACEEMO C#CCN[C@@](C)(C#N)[C@@H]1CCCC[NH2+]1 306743141 345587415 /nfs/dbraw/zinc/58/74/15/345587415.db2.gz WRFIPWIXHPTJKV-QWRGUYRKSA-N 1 1 191.278 0.634 10 30 ACEEMO C#CCN[C@](C)(C#N)[C@@H]1CCCC[NH2+]1 306743142 345587453 /nfs/dbraw/zinc/58/74/53/345587453.db2.gz 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345592264 /nfs/dbraw/zinc/59/22/64/345592264.db2.gz LTGSLHRGKVFNPI-HTQZYQBOSA-N 1 1 175.297 0.761 10 30 ACEEMO C#CCON[C@H]1CC[N@H+]2CCCC[C@@H]12 306762672 345598430 /nfs/dbraw/zinc/59/84/30/345598430.db2.gz DUZDBJBICWLARV-QWRGUYRKSA-N 1 1 194.278 0.768 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+]2CCCC[C@H]12 306762670 345598622 /nfs/dbraw/zinc/59/86/22/345598622.db2.gz DUZDBJBICWLARV-GHMZBOCLSA-N 1 1 194.278 0.768 10 30 ACEEMO C#CCON[C@H]1CC[N@H+]2CCCC[C@H]12 306762673 345598642 /nfs/dbraw/zinc/59/86/42/345598642.db2.gz DUZDBJBICWLARV-WDEREUQCSA-N 1 1 194.278 0.768 10 30 ACEEMO C#CCON[C@@H]1CC[N@H+]2CCCC[C@@H]12 306762671 345598668 /nfs/dbraw/zinc/59/86/68/345598668.db2.gz DUZDBJBICWLARV-MNOVXSKESA-N 1 1 194.278 0.768 10 30 ACEEMO C[C@@H]1COCCC[N@@H+]1CC=O 306764837 345600001 /nfs/dbraw/zinc/60/00/01/345600001.db2.gz ZNMBAANNFFZEJK-MRVPVSSYSA-N 1 1 157.213 0.296 10 30 ACEEMO C[C@@H]1COCCC[N@H+]1CC=O 306764837 345600002 /nfs/dbraw/zinc/60/00/02/345600002.db2.gz ZNMBAANNFFZEJK-MRVPVSSYSA-N 1 1 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1 1 166.268 0.842 10 30 ACEEMO C1O[C@@H]1C[N@H+]1CCC2(CC2)C1 307016774 345754816 /nfs/dbraw/zinc/75/48/16/345754816.db2.gz RUUZDALTZYZFTE-MRVPVSSYSA-N 1 1 153.225 0.871 10 30 ACEEMO C=C(C)[C@H](N)C[NH+]1CCC1 307017651 345755575 /nfs/dbraw/zinc/75/55/75/345755575.db2.gz QBCZDRXZIQEMRE-MRVPVSSYSA-N 1 1 140.230 0.596 10 30 ACEEMO C=C(C)[C@@H](N)C[NH+]1CCC1 307017662 345755610 /nfs/dbraw/zinc/75/56/10/345755610.db2.gz QBCZDRXZIQEMRE-QMMMGPOBSA-N 1 1 140.230 0.596 10 30 ACEEMO C#CC(=O)Cn1cc[nH+]c1C 307018144 345756318 /nfs/dbraw/zinc/75/63/18/345756318.db2.gz WTRLFPKBISMJTK-UHFFFAOYSA-N 1 1 148.165 0.394 10 30 ACEEMO CC#CCN1CC[C@](C)(C[NH3+])C1 307019219 345756815 /nfs/dbraw/zinc/75/68/15/345756815.db2.gz XZGDOSBASDHPOD-SNVBAGLBSA-N 1 1 166.268 0.680 10 30 ACEEMO CC#CCN1CC[C@@](C)(C[NH3+])C1 307019209 345756877 /nfs/dbraw/zinc/75/68/77/345756877.db2.gz XZGDOSBASDHPOD-JTQLQIEISA-N 1 1 166.268 0.680 10 30 ACEEMO C=CC[NH+]1CCN(C2COC2)CC1 307020552 345758152 /nfs/dbraw/zinc/75/81/52/345758152.db2.gz TXORBCVFFYYWOD-UHFFFAOYSA-N 1 1 182.267 0.189 10 30 ACEEMO Cc1[nH+]cc(CC=O)n1C 307022901 345759779 /nfs/dbraw/zinc/75/97/79/345759779.db2.gz DLFOVRVZDCBMKC-UHFFFAOYSA-N 1 1 138.170 0.470 10 30 ACEEMO C#CCN1CC[C@H]2CC[N@H+](C)C[C@H]21 307026118 345762170 /nfs/dbraw/zinc/76/21/70/345762170.db2.gz XYICANQLKOLLBE-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2CCN(C)C[C@H]21 307026118 345762174 /nfs/dbraw/zinc/76/21/74/345762174.db2.gz XYICANQLKOLLBE-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]2CCN(C)C[C@H]21 307026118 345762179 /nfs/dbraw/zinc/76/21/79/345762179.db2.gz XYICANQLKOLLBE-GHMZBOCLSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@@H]2CC[N@H+](C)C[C@@H]21 307026120 345762321 /nfs/dbraw/zinc/76/23/21/345762321.db2.gz XYICANQLKOLLBE-QWRGUYRKSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2CCN(C)C[C@@H]21 307026120 345762325 /nfs/dbraw/zinc/76/23/25/345762325.db2.gz XYICANQLKOLLBE-QWRGUYRKSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2CCN(C)C[C@@H]21 307026120 345762328 /nfs/dbraw/zinc/76/23/28/345762328.db2.gz XYICANQLKOLLBE-QWRGUYRKSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@H]2CC[N@H+](C)C[C@@H]21 307026119 345762630 /nfs/dbraw/zinc/76/26/30/345762630.db2.gz XYICANQLKOLLBE-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@H+]1CC[C@H]2CCN(C)C[C@@H]21 307026119 345762632 /nfs/dbraw/zinc/76/26/32/345762632.db2.gz XYICANQLKOLLBE-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@@H+]1CC[C@H]2CCN(C)C[C@@H]21 307026119 345762634 /nfs/dbraw/zinc/76/26/34/345762634.db2.gz XYICANQLKOLLBE-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CCN1CC[C@@H]2CC[N@H+](C)C[C@H]21 307026121 345763318 /nfs/dbraw/zinc/76/33/18/345763318.db2.gz XYICANQLKOLLBE-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@H+]1CC[C@@H]2CCN(C)C[C@H]21 307026121 345763320 /nfs/dbraw/zinc/76/33/20/345763320.db2.gz XYICANQLKOLLBE-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@@H+]1CC[C@@H]2CCN(C)C[C@H]21 307026121 345763323 /nfs/dbraw/zinc/76/33/23/345763323.db2.gz XYICANQLKOLLBE-WDEREUQCSA-N 1 1 178.279 0.646 10 30 ACEEMO CC#CC[C@@H](O)C[NH+]1CCOCC1 307027329 345763577 /nfs/dbraw/zinc/76/35/77/345763577.db2.gz ZXTFQIDJJXSLHX-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO C#CC[NH2+]Cc1conc1C 307039329 345771687 /nfs/dbraw/zinc/77/16/87/345771687.db2.gz QDNZSLFQBFMYGP-UHFFFAOYSA-N 1 1 150.181 0.706 10 30 ACEEMO CC1(C)C[N@H+](CC=O)CCCO1 307044065 345774691 /nfs/dbraw/zinc/77/46/91/345774691.db2.gz WCMPUNSARPKFPQ-UHFFFAOYSA-N 1 1 171.240 0.686 10 30 ACEEMO CC1(C)C[N@@H+](CC=O)CCCO1 307044065 345774694 /nfs/dbraw/zinc/77/46/94/345774694.db2.gz WCMPUNSARPKFPQ-UHFFFAOYSA-N 1 1 171.240 0.686 10 30 ACEEMO C[C@@]1(CO)CC[N@@H+](CCS)C1 307046607 345776737 /nfs/dbraw/zinc/77/67/37/345776737.db2.gz YCRVRAVZILMYIQ-MRVPVSSYSA-N 1 1 175.297 0.621 10 30 ACEEMO C[C@]1(CO)CC[N@@H+](CCS)C1 307046608 345776807 /nfs/dbraw/zinc/77/68/07/345776807.db2.gz YCRVRAVZILMYIQ-QMMMGPOBSA-N 1 1 175.297 0.621 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H]1C 307054649 345781764 /nfs/dbraw/zinc/78/17/64/345781764.db2.gz XSWJEIKMHGFGAT-VHSXEESVSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@H+]1CC[C@@H]([NH3+])[C@@H]1C 307054649 345781765 /nfs/dbraw/zinc/78/17/65/345781765.db2.gz XSWJEIKMHGFGAT-VHSXEESVSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 307054648 345781804 /nfs/dbraw/zinc/78/18/04/345781804.db2.gz XSWJEIKMHGFGAT-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@H+]1CC[C@H]([NH3+])[C@@H]1C 307054648 345781806 /nfs/dbraw/zinc/78/18/06/345781806.db2.gz XSWJEIKMHGFGAT-UWVGGRQHSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@@H+]1CC[C@H]([NH3+])[C@H]1C 307054651 345781934 /nfs/dbraw/zinc/78/19/34/345781934.db2.gz XSWJEIKMHGFGAT-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@H+]1CC[C@H]([NH3+])[C@H]1C 307054651 345781936 /nfs/dbraw/zinc/78/19/36/345781936.db2.gz XSWJEIKMHGFGAT-ZJUUUORDSA-N 1 1 166.268 0.821 10 30 ACEEMO CC#CCC[N@H+]1CC[C@@H]([NH3+])[C@H]1C 307054647 345781966 /nfs/dbraw/zinc/78/19/66/345781966.db2.gz XSWJEIKMHGFGAT-NXEZZACHSA-N 1 1 166.268 0.821 10 30 ACEEMO C[C@H]1CC[N@@H+](CC=O)[C@@H]1C 307055951 345782383 /nfs/dbraw/zinc/78/23/83/345782383.db2.gz ZRLTVFGGFJHYHH-JGVFFNPUSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@H]1CC[N@@H+](CC=O)[C@H]1C 307055953 345782412 /nfs/dbraw/zinc/78/24/12/345782412.db2.gz ZRLTVFGGFJHYHH-YUMQZZPRSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@H]1[C@H](C)CC[N@H+]1CC=O 307055952 345782452 /nfs/dbraw/zinc/78/24/52/345782452.db2.gz ZRLTVFGGFJHYHH-SFYZADRCSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@@H]1CC[N@@H+](CC=O)[C@@H]1C 307055950 345782653 /nfs/dbraw/zinc/78/26/53/345782653.db2.gz ZRLTVFGGFJHYHH-HTQZYQBOSA-N 1 1 141.214 0.916 10 30 ACEEMO OC1C[NH+](CC2(CS)CC2)C1 307059799 345785096 /nfs/dbraw/zinc/78/50/96/345785096.db2.gz CNDNAMVRGKWZNA-UHFFFAOYSA-N 1 1 173.281 0.373 10 30 ACEEMO O[C@@H]1CCC[N@@H+](CCS)CC1 307060455 345785585 /nfs/dbraw/zinc/78/55/85/345785585.db2.gz DGZCSCQBQRQSQP-MRVPVSSYSA-N 1 1 175.297 0.763 10 30 ACEEMO O[C@H]1CCC[N@@H+](CCS)CC1 307060456 345785639 /nfs/dbraw/zinc/78/56/39/345785639.db2.gz DGZCSCQBQRQSQP-QMMMGPOBSA-N 1 1 175.297 0.763 10 30 ACEEMO C#CCN[C@@H]1C[N@@H+](C)C[C@@H]1C 307066134 345789465 /nfs/dbraw/zinc/78/94/65/345789465.db2.gz RPIPYPCDRWFUPA-DTWKUNHWSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@@H]1C[N@H+](C)C[C@@H]1C 307066134 345789467 /nfs/dbraw/zinc/78/94/67/345789467.db2.gz RPIPYPCDRWFUPA-DTWKUNHWSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@H]1C[N@H+](C)C[C@H]1C 307066128 345789730 /nfs/dbraw/zinc/78/97/30/345789730.db2.gz RPIPYPCDRWFUPA-BDAKNGLRSA-N 1 1 152.241 0.159 10 30 ACEEMO C#C[C@@H]([NH3+])c1cc(OC)ns1 307066172 345789648 /nfs/dbraw/zinc/78/96/48/345789648.db2.gz RQHZGQCDRRQTBS-RXMQYKEDSA-N 1 1 168.221 0.785 10 30 ACEEMO C#CCN[C@@H]1C[N@@H+](C)C[C@H]1C 307066145 345789655 /nfs/dbraw/zinc/78/96/55/345789655.db2.gz RPIPYPCDRWFUPA-RKDXNWHRSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@@H]1C[N@H+](C)C[C@H]1C 307066145 345789658 /nfs/dbraw/zinc/78/96/58/345789658.db2.gz RPIPYPCDRWFUPA-RKDXNWHRSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@H]1C[N@@H+](C)C[C@H]1C 307066128 345789726 /nfs/dbraw/zinc/78/97/26/345789726.db2.gz RPIPYPCDRWFUPA-BDAKNGLRSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@H]1C[N@@H+](C)C[C@@H]1C 307066140 345789829 /nfs/dbraw/zinc/78/98/29/345789829.db2.gz RPIPYPCDRWFUPA-IUCAKERBSA-N 1 1 152.241 0.159 10 30 ACEEMO C#CCN[C@H]1C[N@H+](C)C[C@@H]1C 307066140 345789832 /nfs/dbraw/zinc/78/98/32/345789832.db2.gz RPIPYPCDRWFUPA-IUCAKERBSA-N 1 1 152.241 0.159 10 30 ACEEMO C#C[C@H]([NH3+])c1cc(OC)ns1 307066178 345789838 /nfs/dbraw/zinc/78/98/38/345789838.db2.gz RQHZGQCDRRQTBS-YFKPBYRVSA-N 1 1 168.221 0.785 10 30 ACEEMO C[C@H]1[C@H](CO)CC[N@H+]1CCS 307069809 345791658 /nfs/dbraw/zinc/79/16/58/345791658.db2.gz UONGFIUWPZMUHU-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@H]1[C@@H](CO)CC[N@H+]1CCS 307069807 345791693 /nfs/dbraw/zinc/79/16/93/345791693.db2.gz UONGFIUWPZMUHU-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1[C@@H](CO)CC[N@H+]1CCS 307069806 345791801 /nfs/dbraw/zinc/79/18/01/345791801.db2.gz UONGFIUWPZMUHU-HTQZYQBOSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1[C@H](CO)CC[N@H+]1CCS 307069808 345791826 /nfs/dbraw/zinc/79/18/26/345791826.db2.gz UONGFIUWPZMUHU-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO CC#CC[N@H+]1C[C@@H](OC)C[C@H]1CO 307070331 345792187 /nfs/dbraw/zinc/79/21/87/345792187.db2.gz DYCDARORZBDTMX-UWVGGRQHSA-N 1 1 183.251 0.091 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@@H](C)[C@H]1C 307073481 345793902 /nfs/dbraw/zinc/79/39/02/345793902.db2.gz JOFHGEDRAOZDJE-PRJMDXOYSA-N 1 1 185.271 0.852 10 30 ACEEMO C[C@@H]1CC[N@H+]([C@H](C)/C(N)=N/O)[C@@H]1C 307073473 345793919 /nfs/dbraw/zinc/79/39/19/345793919.db2.gz JOFHGEDRAOZDJE-BWZBUEFSSA-N 1 1 185.271 0.852 10 30 ACEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@@H](C)[C@@H]1C 307073476 345793958 /nfs/dbraw/zinc/79/39/58/345793958.db2.gz JOFHGEDRAOZDJE-CSMHCCOUSA-N 1 1 185.271 0.852 10 30 ACEEMO CS[C@H]1CC[N@@H+](C[C@@H]2CO2)C1 307075320 345795242 /nfs/dbraw/zinc/79/52/42/345795242.db2.gz KJIWAKUQCLWIGS-SFYZADRCSA-N 1 1 173.281 0.823 10 30 ACEEMO CS[C@@H]1CC[N@@H+](C[C@@H]2CO2)C1 307075318 345795288 /nfs/dbraw/zinc/79/52/88/345795288.db2.gz KJIWAKUQCLWIGS-HTQZYQBOSA-N 1 1 173.281 0.823 10 30 ACEEMO O=CC[N@H+]1CCC2(CC2)C1 307076428 345795739 /nfs/dbraw/zinc/79/57/39/345795739.db2.gz CTUWZCCJHAZGBW-UHFFFAOYSA-N 1 1 139.198 0.671 10 30 ACEEMO C=CCc1noc([C@@H](C)[NH3+])n1 307077005 345796356 /nfs/dbraw/zinc/79/63/56/345796356.db2.gz OZYWOFGQHCZBTM-RXMQYKEDSA-N 1 1 153.185 0.818 10 30 ACEEMO C=C(C)[C@H](O)[C@H]1CSCC[N@@H+]1C 307085520 345801204 /nfs/dbraw/zinc/80/12/04/345801204.db2.gz XRMXWMDCJOUBLB-BDAKNGLRSA-N 1 1 187.308 0.971 10 30 ACEEMO C[NH+](C)CC(=O)C1=COCC1 307085538 345801248 /nfs/dbraw/zinc/80/12/48/345801248.db2.gz XTHSUANYQOSUSY-UHFFFAOYSA-N 1 1 155.197 0.421 10 30 ACEEMO C=C(C)[C@@H](O)[C@H]1CSCC[N@@H+]1C 307085523 345801260 /nfs/dbraw/zinc/80/12/60/345801260.db2.gz XRMXWMDCJOUBLB-RKDXNWHRSA-N 1 1 187.308 0.971 10 30 ACEEMO C=C(C)[C@H](O)[C@@H]1CSCC[N@@H+]1C 307085522 345801271 /nfs/dbraw/zinc/80/12/71/345801271.db2.gz XRMXWMDCJOUBLB-IUCAKERBSA-N 1 1 187.308 0.971 10 30 ACEEMO C=C(C)[C@@H](O)[C@@H]1CSCC[N@@H+]1C 307085521 345801332 /nfs/dbraw/zinc/80/13/32/345801332.db2.gz XRMXWMDCJOUBLB-DTWKUNHWSA-N 1 1 187.308 0.971 10 30 ACEEMO N#C[C@H](N)C[N@@H+]1CCC2(CCC2)C1 307088140 345802768 /nfs/dbraw/zinc/80/27/68/345802768.db2.gz SPNOODQLWSVIHJ-VIFPVBQESA-N 1 1 179.267 0.713 10 30 ACEEMO N#C[C@H](N)C[N@H+]1CCC2(CCC2)C1 307088140 345802771 /nfs/dbraw/zinc/80/27/71/345802771.db2.gz SPNOODQLWSVIHJ-VIFPVBQESA-N 1 1 179.267 0.713 10 30 ACEEMO N#C[C@@H](N)C[N@@H+]1CCC2(CCC2)C1 307088139 345803105 /nfs/dbraw/zinc/80/31/05/345803105.db2.gz SPNOODQLWSVIHJ-SECBINFHSA-N 1 1 179.267 0.713 10 30 ACEEMO N#C[C@@H](N)C[N@H+]1CCC2(CCC2)C1 307088139 345803108 /nfs/dbraw/zinc/80/31/08/345803108.db2.gz SPNOODQLWSVIHJ-SECBINFHSA-N 1 1 179.267 0.713 10 30 ACEEMO C1C[N@H+](C[C@H]2CO2)[C@]2(C1)CCOC2 307091858 345805145 /nfs/dbraw/zinc/80/51/45/345805145.db2.gz RKCDWPQJRMUSNK-VHSXEESVSA-N 1 1 183.251 0.640 10 30 ACEEMO C[C@@H]([NH3+])C(=O)C#Cc1ccccc1 307094516 345806484 /nfs/dbraw/zinc/80/64/84/345806484.db2.gz FEWJICINHQYQGG-SECBINFHSA-N 1 1 173.215 0.954 10 30 ACEEMO C[C@H]([NH3+])C(=O)C#Cc1ccccc1 307094519 345806524 /nfs/dbraw/zinc/80/65/24/345806524.db2.gz FEWJICINHQYQGG-VIFPVBQESA-N 1 1 173.215 0.954 10 30 ACEEMO Cc1ccoc1CN/C(N)=[NH+]/O 307098129 345808734 /nfs/dbraw/zinc/80/87/34/345808734.db2.gz GKOJYGZJBUPHGN-UHFFFAOYSA-N 1 1 169.184 0.382 10 30 ACEEMO O=C[C@@H]1C[N@H+]2CCC[C@H]2CO1 307105527 345812219 /nfs/dbraw/zinc/81/22/19/345812219.db2.gz BVXGMCIGRHVPNF-YUMQZZPRSA-N 1 1 155.197 0.049 10 30 ACEEMO O=C[C@H]1C[N@H+]2CCC[C@@H]2CO1 307105524 345812452 /nfs/dbraw/zinc/81/24/52/345812452.db2.gz BVXGMCIGRHVPNF-HTQZYQBOSA-N 1 1 155.197 0.049 10 30 ACEEMO 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RTFBQHBZYWFOMU-UTLUCORTSA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@@H]1[C@H](N(C)C)CC[N@@H+]1C[C@H]1CO1 307149721 345842854 /nfs/dbraw/zinc/84/28/54/345842854.db2.gz RTFBQHBZYWFOMU-KXUCPTDWSA-N 1 1 184.283 0.410 10 30 ACEEMO C[C@@H]1[C@H](N(C)C)CC[N@H+]1C[C@H]1CO1 307149721 345842855 /nfs/dbraw/zinc/84/28/55/345842855.db2.gz RTFBQHBZYWFOMU-KXUCPTDWSA-N 1 1 184.283 0.410 10 30 ACEEMO CC[NH2+]C(NN)=C1CC(F)(F)C1 307151855 345844882 /nfs/dbraw/zinc/84/48/82/345844882.db2.gz WNTKXQMBRABVGQ-UHFFFAOYSA-N 1 1 177.198 0.913 10 30 ACEEMO OC[C@H]1CSCC[N@H+]1CCS 307152157 345844978 /nfs/dbraw/zinc/84/49/78/345844978.db2.gz XERCFDZQOLXXRR-ZETCQYMHSA-N 1 1 193.337 0.326 10 30 ACEEMO OC[C@@H]1CSCC[N@H+]1CCS 307152156 345845177 /nfs/dbraw/zinc/84/51/77/345845177.db2.gz XERCFDZQOLXXRR-SSDOTTSWSA-N 1 1 193.337 0.326 10 30 ACEEMO CC#CCN[C@H]1C[N@H+](C)C[C@H]1C 307154326 345847268 /nfs/dbraw/zinc/84/72/68/345847268.db2.gz CUCGVFBYHGDWCK-ZJUUUORDSA-N 1 1 166.268 0.549 10 30 ACEEMO 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/nfs/dbraw/zinc/09/48/11/346094811.db2.gz WTFISRITCDPQSG-UHFFFAOYSA-N 1 1 183.251 0.688 10 30 ACEEMO C#CCO[NH+]=C(N)C(C)(C)C 307532617 346095826 /nfs/dbraw/zinc/09/58/26/346095826.db2.gz ZOPRASZJYOBXTL-UHFFFAOYSA-N 1 1 154.213 0.955 10 30 ACEEMO N/C(C[N@H+]1CC2CCC1CC2)=N\O 307534754 346097109 /nfs/dbraw/zinc/09/71/09/346097109.db2.gz NCMPAEBRUSJRQH-UHFFFAOYSA-N 1 1 183.255 0.607 10 30 ACEEMO C#CC[NH2+][C@]1(CN)CCC[C@@H]2C[C@@H]21 307542892 346102384 /nfs/dbraw/zinc/10/23/84/346102384.db2.gz DUDZTABSSRKIFG-VWYCJHECSA-N 1 1 178.279 0.727 10 30 ACEEMO C#CC[NH2+][C@]1(CN)CCC[C@H]2C[C@H]21 307542859 346102538 /nfs/dbraw/zinc/10/25/38/346102538.db2.gz DUDZTABSSRKIFG-AXFHLTTASA-N 1 1 178.279 0.727 10 30 ACEEMO C=CC[N@H+]1CCc2c[nH]nc2C1 307543028 346102637 /nfs/dbraw/zinc/10/26/37/346102637.db2.gz APLVQCQUISSUBH-UHFFFAOYSA-N 1 1 163.224 0.954 10 30 ACEEMO C=CC[N@@H+]1CCc2cn[nH]c2C1 307543028 346102639 /nfs/dbraw/zinc/10/26/39/346102639.db2.gz APLVQCQUISSUBH-UHFFFAOYSA-N 1 1 163.224 0.954 10 30 ACEEMO C=CC[N@H+]1CCc2cn[nH]c2C1 307543028 346102641 /nfs/dbraw/zinc/10/26/41/346102641.db2.gz APLVQCQUISSUBH-UHFFFAOYSA-N 1 1 163.224 0.954 10 30 ACEEMO C#CCC[N@H+](C)[C@H]1CCN(C)C1 307543617 346103062 /nfs/dbraw/zinc/10/30/62/346103062.db2.gz VDMIOGMICZWGSC-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCCN(C)[C@H]1CC[N@@H+](C)C1 307543617 346103066 /nfs/dbraw/zinc/10/30/66/346103066.db2.gz VDMIOGMICZWGSC-JTQLQIEISA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCC[N@H+](C)[C@@H]1CCN(C)C1 307543618 346103156 /nfs/dbraw/zinc/10/31/56/346103156.db2.gz VDMIOGMICZWGSC-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCCN(C)[C@@H]1CC[N@H+](C)C1 307543618 346103157 /nfs/dbraw/zinc/10/31/57/346103157.db2.gz VDMIOGMICZWGSC-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCCN(C)[C@@H]1CC[N@@H+](C)C1 307543618 346103158 /nfs/dbraw/zinc/10/31/58/346103158.db2.gz VDMIOGMICZWGSC-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#C[C@@H](CC)N1C[C@@H]2C[C@H](C1)C2[NH3+] 307547604 346104959 /nfs/dbraw/zinc/10/49/59/346104959.db2.gz SXKTTWFGJFEOLW-JDUUOCRZSA-N 1 1 178.279 0.677 10 30 ACEEMO C#C[C@H](CC)N1C[C@@H]2C[C@H](C1)C2[NH3+] 307547603 346105105 /nfs/dbraw/zinc/10/51/05/346105105.db2.gz SXKTTWFGJFEOLW-GZBOUJLJSA-N 1 1 178.279 0.677 10 30 ACEEMO C[C@@H]1C[C@@H](O)C[N@H+](C(C)(C)C=O)C1 307551446 346107765 /nfs/dbraw/zinc/10/77/65/346107765.db2.gz ZADIKNLUAJLMER-RKDXNWHRSA-N 1 1 185.267 0.667 10 30 ACEEMO C[C@H]1C[C@@H](O)C[N@H+](C(C)(C)C=O)C1 307551444 346107901 /nfs/dbraw/zinc/10/79/01/346107901.db2.gz ZADIKNLUAJLMER-DTWKUNHWSA-N 1 1 185.267 0.667 10 30 ACEEMO C[C@H]1C[C@H](O)C[N@H+](C(C)(C)C=O)C1 307551445 346108086 /nfs/dbraw/zinc/10/80/86/346108086.db2.gz ZADIKNLUAJLMER-IUCAKERBSA-N 1 1 185.267 0.667 10 30 ACEEMO CC1(C)[C@H]2C[N@@H+](CC=O)C[C@H]21 307551891 346108471 /nfs/dbraw/zinc/10/84/71/346108471.db2.gz UDSORWYCXSPZSN-OCAPTIKFSA-N 1 1 153.225 0.773 10 30 ACEEMO C[C@H]1C[N@@H+](CCCS)C[C@@H]1O 307555205 346109893 /nfs/dbraw/zinc/10/98/93/346109893.db2.gz XYMBCVIYQBHTJS-YUMQZZPRSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCS)C[C@H]1O 307555202 346109934 /nfs/dbraw/zinc/10/99/34/346109934.db2.gz XYMBCVIYQBHTJS-HTQZYQBOSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@H]1C[N@@H+](CCCS)C[C@H]1O 307555203 346110000 /nfs/dbraw/zinc/11/00/00/346110000.db2.gz XYMBCVIYQBHTJS-JGVFFNPUSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@@H]1C[N@@H+](CCCS)C[C@@H]1O 307555204 346110067 /nfs/dbraw/zinc/11/00/67/346110067.db2.gz XYMBCVIYQBHTJS-SFYZADRCSA-N 1 1 175.297 0.619 10 30 ACEEMO CC#CC[NH2+]Cc1cnns1 307555510 346110111 /nfs/dbraw/zinc/11/01/11/346110111.db2.gz NNRGUPXHIKCTMW-UHFFFAOYSA-N 1 1 167.237 0.651 10 30 ACEEMO C#CC[C@@H]([NH3+])C(=O)c1c(C)cnn1C 307564191 346115033 /nfs/dbraw/zinc/11/50/33/346115033.db2.gz YLXJPGQRVGKFBH-MRVPVSSYSA-N 1 1 191.234 0.262 10 30 ACEEMO C#CC[C@H]([NH3+])C(=O)c1c(C)cnn1C 307564192 346115079 /nfs/dbraw/zinc/11/50/79/346115079.db2.gz YLXJPGQRVGKFBH-QMMMGPOBSA-N 1 1 191.234 0.262 10 30 ACEEMO CC(C)(C=O)[N@@H+]1C[C@H]2C[C@H]2C1 307566878 346116930 /nfs/dbraw/zinc/11/69/30/346116930.db2.gz PBXSYUJVBUQYBZ-OCAPTIKFSA-N 1 1 153.225 0.916 10 30 ACEEMO CC1(C)C[N@@H+](CCS)C[C@@H]1O 307568031 346118272 /nfs/dbraw/zinc/11/82/72/346118272.db2.gz SEBYWICJLWVDNH-ZETCQYMHSA-N 1 1 175.297 0.619 10 30 ACEEMO CC1(C)C[N@@H+](CCS)C[C@H]1O 307568030 346118320 /nfs/dbraw/zinc/11/83/20/346118320.db2.gz SEBYWICJLWVDNH-SSDOTTSWSA-N 1 1 175.297 0.619 10 30 ACEEMO C[C@H]1C[N@@H+](CC[C@H]2CO2)C[C@@H](C)O1 307576971 346124345 /nfs/dbraw/zinc/12/43/45/346124345.db2.gz KXELDTOWVXVFNX-AEJSXWLSSA-N 1 1 185.267 0.885 10 30 ACEEMO N/C(CC[N@H+]1CC2CCC1CC2)=N\O 307580902 346126724 /nfs/dbraw/zinc/12/67/24/346126724.db2.gz ZIPCCYLCEKTFHP-UHFFFAOYSA-N 1 1 197.282 0.997 10 30 ACEEMO C=CCC[N@H+]1CC[C@@H](N)[C@@H]1C 307583217 346128200 /nfs/dbraw/zinc/12/82/00/346128200.db2.gz XWEOYQOIOVGMAP-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H](N)[C@@H]1C 307583217 346128204 /nfs/dbraw/zinc/12/82/04/346128204.db2.gz XWEOYQOIOVGMAP-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@H+]1CC[C@H](N)[C@H]1C 307583216 346128246 /nfs/dbraw/zinc/12/82/46/346128246.db2.gz XWEOYQOIOVGMAP-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H](N)[C@H]1C 307583216 346128248 /nfs/dbraw/zinc/12/82/48/346128248.db2.gz XWEOYQOIOVGMAP-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@H+]1CC[C@@H](N)[C@H]1C 307583219 346128279 /nfs/dbraw/zinc/12/82/79/346128279.db2.gz XWEOYQOIOVGMAP-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@H](N)[C@H]1C 307583219 346128283 /nfs/dbraw/zinc/12/82/83/346128283.db2.gz XWEOYQOIOVGMAP-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO CCC1(O)C[NH+](CCS)C1 307590289 346132699 /nfs/dbraw/zinc/13/26/99/346132699.db2.gz BYEDZWXWGBUFER-UHFFFAOYSA-N 1 1 161.270 0.373 10 30 ACEEMO C=C(C)CN(C)C1CC([NH3+])C1 307593384 346134799 /nfs/dbraw/zinc/13/47/99/346134799.db2.gz IXTUPGHVPZPVFY-UHFFFAOYSA-N 1 1 154.257 0.984 10 30 ACEEMO C[C@H]1CC[N@H+](C(C)(C)C=O)C[C@H]1O 307594504 346135232 /nfs/dbraw/zinc/13/52/32/346135232.db2.gz ITONXEIRDVWSGQ-DTWKUNHWSA-N 1 1 185.267 0.667 10 30 ACEEMO C=CC(=O)Cn1cc[nH+]c1C 307595594 346136470 /nfs/dbraw/zinc/13/64/70/346136470.db2.gz KOXPDFISEJRCEC-UHFFFAOYSA-N 1 1 150.181 0.947 10 30 ACEEMO CC1(C)C[N@@H+](C(C)(C)C=O)C[C@@H]1O 307603301 346141154 /nfs/dbraw/zinc/14/11/54/346141154.db2.gz ZJLXHUNPJVHJFO-QMMMGPOBSA-N 1 1 185.267 0.667 10 30 ACEEMO CC1(C)C[N@@H+](C(C)(C)C=O)C[C@H]1O 307603300 346141186 /nfs/dbraw/zinc/14/11/86/346141186.db2.gz ZJLXHUNPJVHJFO-MRVPVSSYSA-N 1 1 185.267 0.667 10 30 ACEEMO C[C@@H]1CC[C@H](O)C[N@H+]1C(C)(C)C=O 307606761 346142768 /nfs/dbraw/zinc/14/27/68/346142768.db2.gz BSVOLTPYLDRJSV-BDAKNGLRSA-N 1 1 185.267 0.809 10 30 ACEEMO C[C@@H]1CC[C@@H](O)C[N@H+]1C(C)(C)C=O 307606778 346142816 /nfs/dbraw/zinc/14/28/16/346142816.db2.gz BSVOLTPYLDRJSV-RKDXNWHRSA-N 1 1 185.267 0.809 10 30 ACEEMO C[C@H]1CC[C@@H](O)C[N@H+]1C(C)(C)C=O 307606762 346142859 /nfs/dbraw/zinc/14/28/59/346142859.db2.gz BSVOLTPYLDRJSV-DTWKUNHWSA-N 1 1 185.267 0.809 10 30 ACEEMO C[C@H]1CC[C@H](O)C[N@H+]1C(C)(C)C=O 307606763 346142945 /nfs/dbraw/zinc/14/29/45/346142945.db2.gz BSVOLTPYLDRJSV-IUCAKERBSA-N 1 1 185.267 0.809 10 30 ACEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)[C@H](C)[C@H]1C 307615160 346148544 /nfs/dbraw/zinc/14/85/44/346148544.db2.gz PREIRNUAHPMNQI-GJMOJQLCSA-N 1 1 185.271 0.709 10 30 ACEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)[C@@H](C)[C@@H]1C 307615161 346148585 /nfs/dbraw/zinc/14/85/85/346148585.db2.gz PREIRNUAHPMNQI-PRJMDXOYSA-N 1 1 185.271 0.709 10 30 ACEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)[C@@H](C)[C@H]1C 307615159 346148658 /nfs/dbraw/zinc/14/86/58/346148658.db2.gz PREIRNUAHPMNQI-CSMHCCOUSA-N 1 1 185.271 0.709 10 30 ACEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)[C@H](C)[C@@H]1C 307615158 346148678 /nfs/dbraw/zinc/14/86/78/346148678.db2.gz PREIRNUAHPMNQI-BWZBUEFSSA-N 1 1 185.271 0.709 10 30 ACEEMO C#CCC[N@H+]1C[C@@H]2CN(C)C[C@@H]2C1 307622288 346153086 /nfs/dbraw/zinc/15/30/86/346153086.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 1 1 178.279 0.503 10 30 ACEEMO C#CCONC(=O)[C@@]1(C)CCC[C@@H]1[NH3+] 307634416 346160322 /nfs/dbraw/zinc/16/03/22/346160322.db2.gz PRGWOMADVKHDSR-WPRPVWTQSA-N 1 1 196.250 0.185 10 30 ACEEMO C#CCONC(=O)[C@]1(C)CCC[C@H]1[NH3+] 307634413 346160516 /nfs/dbraw/zinc/16/05/16/346160516.db2.gz PRGWOMADVKHDSR-PSASIEDQSA-N 1 1 196.250 0.185 10 30 ACEEMO C#CCONC(=O)[C@@]1(C)CCC[C@H]1[NH3+] 307634414 346160635 /nfs/dbraw/zinc/16/06/35/346160635.db2.gz PRGWOMADVKHDSR-SCZZXKLOSA-N 1 1 196.250 0.185 10 30 ACEEMO C#CCONC(=O)[C@]1(C)CCC[C@@H]1[NH3+] 307634415 346160716 /nfs/dbraw/zinc/16/07/16/346160716.db2.gz PRGWOMADVKHDSR-WCBMZHEXSA-N 1 1 196.250 0.185 10 30 ACEEMO C=CC(=O)[C@H]1C[N@@H+]2CCCN1CC2 307659531 346169762 /nfs/dbraw/zinc/16/97/62/346169762.db2.gz SZXBADYFLAXGIA-SECBINFHSA-N 1 1 180.251 0.131 10 30 ACEEMO C=CC(=O)[C@@H]1C[N@@H+]2CCCN1CC2 307659537 346169906 /nfs/dbraw/zinc/16/99/06/346169906.db2.gz SZXBADYFLAXGIA-VIFPVBQESA-N 1 1 180.251 0.131 10 30 ACEEMO C=CC[N@H+]1CC[C@@]2(CNC(=O)O2)C1 307676121 346177202 /nfs/dbraw/zinc/17/72/02/346177202.db2.gz GSDLGDPULKQUEO-SECBINFHSA-N 1 1 182.223 0.357 10 30 ACEEMO C=CC[N@H+]1CC[C@]2(CNC(=O)O2)C1 307676123 346177217 /nfs/dbraw/zinc/17/72/17/346177217.db2.gz GSDLGDPULKQUEO-VIFPVBQESA-N 1 1 182.223 0.357 10 30 ACEEMO C#CC[NH2+][C@H](C)[C@H](C)C#N 307684524 346181962 /nfs/dbraw/zinc/18/19/62/346181962.db2.gz WERBZULUPSGQOO-HTQZYQBOSA-N 1 1 136.198 0.757 10 30 ACEEMO C#CC[NH2+][C@H](C)[C@@H](C)C#N 307684525 346182039 /nfs/dbraw/zinc/18/20/39/346182039.db2.gz WERBZULUPSGQOO-JGVFFNPUSA-N 1 1 136.198 0.757 10 30 ACEEMO C#CC[NH2+][C@@H](C)[C@H](C)C#N 307684526 346182058 /nfs/dbraw/zinc/18/20/58/346182058.db2.gz WERBZULUPSGQOO-SFYZADRCSA-N 1 1 136.198 0.757 10 30 ACEEMO C#CC[NH2+][C@@H](C)[C@@H](C)C#N 307684527 346182184 /nfs/dbraw/zinc/18/21/84/346182184.db2.gz WERBZULUPSGQOO-YUMQZZPRSA-N 1 1 136.198 0.757 10 30 ACEEMO 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YQXNUGQRHTXVRX-VIFPVBQESA-N 1 1 190.250 0.706 10 30 ACEEMO CC#CC[N@@H+]1C[C@@H]2CC[C@H](C1)O2 335890343 346426401 /nfs/dbraw/zinc/42/64/01/346426401.db2.gz CLRLSLNPIKWNMN-AOOOYVTPSA-N 1 1 165.236 0.873 10 30 ACEEMO CC#CC[N@H+]1C[C@@H]2CC[C@H](C1)O2 335890343 346426404 /nfs/dbraw/zinc/42/64/04/346426404.db2.gz CLRLSLNPIKWNMN-AOOOYVTPSA-N 1 1 165.236 0.873 10 30 ACEEMO CC#CC[N@H+]1CC[C@]2(CNC(=O)C2)C1 336156004 346441496 /nfs/dbraw/zinc/44/14/96/346441496.db2.gz RAVFOCACWMSMFK-NSHDSACASA-N 1 1 192.262 0.222 10 30 ACEEMO CC#CC[N@H+]1CC[C@@]2(CNC(=O)C2)C1 336156003 346441677 /nfs/dbraw/zinc/44/16/77/346441677.db2.gz RAVFOCACWMSMFK-LLVKDONJSA-N 1 1 192.262 0.222 10 30 ACEEMO C[N@H+](CCCO)CC1(C#N)CC1 379333312 346501232 /nfs/dbraw/zinc/50/12/32/346501232.db2.gz LRSDSRZWGKKATH-UHFFFAOYSA-N 1 1 168.240 0.604 10 30 ACEEMO C[N@@H+](CCCO)CC1(C#N)CC1 379333312 346501233 /nfs/dbraw/zinc/50/12/33/346501233.db2.gz LRSDSRZWGKKATH-UHFFFAOYSA-N 1 1 168.240 0.604 10 30 ACEEMO CCON=C1C[N@@H+](C)C[C@H]1C 379179864 346489179 /nfs/dbraw/zinc/48/91/79/346489179.db2.gz ADEDZTFRKFPTHV-SSDOTTSWSA-N 1 1 156.229 0.960 10 30 ACEEMO CCON=C1C[N@@H+](C)C[C@@H]1C 379179865 346489430 /nfs/dbraw/zinc/48/94/30/346489430.db2.gz ADEDZTFRKFPTHV-ZETCQYMHSA-N 1 1 156.229 0.960 10 30 ACEEMO C=CCCC[N@H+](C)[C@H](C)C(N)=O 379312502 346492577 /nfs/dbraw/zinc/49/25/77/346492577.db2.gz ALRWAFOZJPULQP-MRVPVSSYSA-N 1 1 170.256 0.758 10 30 ACEEMO C=CCCC[N@H+](C)[C@@H](C)C(N)=O 379312503 346492828 /nfs/dbraw/zinc/49/28/28/346492828.db2.gz ALRWAFOZJPULQP-QMMMGPOBSA-N 1 1 170.256 0.758 10 30 ACEEMO CC#CC[N@@H+](CCCO)C1CC1 379315025 346494039 /nfs/dbraw/zinc/49/40/39/346494039.db2.gz ADHKBABTBZZAFP-UHFFFAOYSA-N 1 1 167.252 0.857 10 30 ACEEMO C=CC[N@H+](CC)CC(=O)NCC 379317247 346494540 /nfs/dbraw/zinc/49/45/40/346494540.db2.gz DYOHDZXAAQNJJS-UHFFFAOYSA-N 1 1 170.256 0.630 10 30 ACEEMO C=CCC[N@H+](C)CCC(=O)NC 379325001 346496896 /nfs/dbraw/zinc/49/68/96/346496896.db2.gz ALNARDLBWGOHBP-UHFFFAOYSA-N 1 1 170.256 0.630 10 30 ACEEMO C=CCC[N@@H+]1CCC[C@H]1C(N)=O 379325416 346497081 /nfs/dbraw/zinc/49/70/81/346497081.db2.gz CEDLJBQUPVUTDH-QMMMGPOBSA-N 1 1 168.240 0.512 10 30 ACEEMO C=CC[N@H+](CC)CC(=O)N(C)C 379325754 346497321 /nfs/dbraw/zinc/49/73/21/346497321.db2.gz DSANFPOKDCRGPI-UHFFFAOYSA-N 1 1 170.256 0.583 10 30 ACEEMO C=CCCC[N@H+](C)CC(=O)NC 379332187 346500534 /nfs/dbraw/zinc/50/05/34/346500534.db2.gz HZKFJTJMMFDFJR-UHFFFAOYSA-N 1 1 170.256 0.630 10 30 ACEEMO C[N@H+](CCC#N)CC1(CO)CC1 379336465 346501939 /nfs/dbraw/zinc/50/19/39/346501939.db2.gz QLSNURJFZCFNPV-UHFFFAOYSA-N 1 1 168.240 0.604 10 30 ACEEMO C[N@@H+](CCC#N)CC1(CO)CC1 379336465 346501942 /nfs/dbraw/zinc/50/19/42/346501942.db2.gz QLSNURJFZCFNPV-UHFFFAOYSA-N 1 1 168.240 0.604 10 30 ACEEMO C=C(C)CC[N@H+]1CCC[C@H]1C(N)=O 379389871 346513595 /nfs/dbraw/zinc/51/35/95/346513595.db2.gz MMIZXCDVRDPMTI-VIFPVBQESA-N 1 1 182.267 0.902 10 30 ACEEMO C[N@@H+](CCCCO)CC1(C#N)CC1 379396882 346515958 /nfs/dbraw/zinc/51/59/58/346515958.db2.gz KBPOXJHGFWVGQJ-UHFFFAOYSA-N 1 1 182.267 0.994 10 30 ACEEMO CO[C@@H]1C[C@@H](CO)[N@@H+](CCCC#N)C1 379569334 346524682 /nfs/dbraw/zinc/52/46/82/346524682.db2.gz ATLWTHWDIUYNKE-VHSXEESVSA-N 1 1 198.266 0.372 10 30 ACEEMO CO[C@H]1C[C@@H](CO)[N@@H+](CCCC#N)C1 379569322 346525240 /nfs/dbraw/zinc/52/52/40/346525240.db2.gz ATLWTHWDIUYNKE-UWVGGRQHSA-N 1 1 198.266 0.372 10 30 ACEEMO SC/C=C\CN1CC[N@H+]2CC[C@H]1C2 381655356 346530101 /nfs/dbraw/zinc/53/01/01/346530101.db2.gz CHJZUROUMMYRDN-SYBPUXJVSA-N 1 1 198.335 0.862 10 30 ACEEMO SC/C=C\C[N@@H+]1CCN2CC[C@H]1C2 381655356 346530107 /nfs/dbraw/zinc/53/01/07/346530107.db2.gz CHJZUROUMMYRDN-SYBPUXJVSA-N 1 1 198.335 0.862 10 30 ACEEMO CC(=[NH+]N)c1c(C)nsc1N 381873342 346530549 /nfs/dbraw/zinc/53/05/49/346530549.db2.gz ZNOZUFFDHMPGRI-UHFFFAOYSA-N 1 1 170.241 0.716 10 30 ACEEMO CON=C1CC[N@@H+](C)C1 382154961 346533286 /nfs/dbraw/zinc/53/32/86/346533286.db2.gz GDEPVVAYXXBAMP-UHFFFAOYSA-N 1 1 128.175 0.324 10 30 ACEEMO CO[NH+]=Cc1c(C)nn(C)c1N 382343265 346534966 /nfs/dbraw/zinc/53/49/66/346534966.db2.gz CYGIQKCVFYKCTC-UHFFFAOYSA-N 1 1 168.200 0.291 10 30 ACEEMO CC[C@H]1[C@H](CO)CC[N@H+]1CCC#N 385866205 346544372 /nfs/dbraw/zinc/54/43/72/346544372.db2.gz IIAOXGGXXCLMQX-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H]1[C@@H](CO)CC[N@H+]1CCC#N 385866195 346544704 /nfs/dbraw/zinc/54/47/04/346544704.db2.gz IIAOXGGXXCLMQX-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@H]1[C@@H](CO)CC[N@H+]1CCC#N 385866208 346544624 /nfs/dbraw/zinc/54/46/24/346544624.db2.gz IIAOXGGXXCLMQX-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H]1[C@H](CO)CC[N@H+]1CCC#N 385866206 346544796 /nfs/dbraw/zinc/54/47/96/346544796.db2.gz IIAOXGGXXCLMQX-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO C=CC[N@@H+]1CCCC[C@@H]1CC(N)=O 388321035 346550020 /nfs/dbraw/zinc/55/00/20/346550020.db2.gz XESATJVNBGCSJA-SECBINFHSA-N 1 1 182.267 0.902 10 30 ACEEMO C=CC[N@@H+]1CCCC[C@H]1CC(N)=O 388321036 346550025 /nfs/dbraw/zinc/55/00/25/346550025.db2.gz XESATJVNBGCSJA-VIFPVBQESA-N 1 1 182.267 0.902 10 30 ACEEMO COCC(COC)[NH2+]CCC#N 388415727 346553767 /nfs/dbraw/zinc/55/37/67/346553767.db2.gz BDRITGWVLKTHOQ-UHFFFAOYSA-N 1 1 172.228 0.151 10 30 ACEEMO CC[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)C(N)=O 389240586 346570613 /nfs/dbraw/zinc/57/06/13/346570613.db2.gz YDVTWUOZEANNGP-XHNCKOQMSA-N 1 1 195.266 0.532 10 30 ACEEMO CC[C@H]([NH2+][C@H]1CCC[C@@H]1C#N)C(N)=O 389240585 346570770 /nfs/dbraw/zinc/57/07/70/346570770.db2.gz YDVTWUOZEANNGP-VGMNWLOBSA-N 1 1 195.266 0.532 10 30 ACEEMO CC[C@H]([NH2+][C@H]1CCC[C@H]1C#N)C(N)=O 389240583 346570873 /nfs/dbraw/zinc/57/08/73/346570873.db2.gz YDVTWUOZEANNGP-CIUDSAMLSA-N 1 1 195.266 0.532 10 30 ACEEMO CC[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)C(N)=O 389240584 346570971 /nfs/dbraw/zinc/57/09/71/346570971.db2.gz YDVTWUOZEANNGP-HRDYMLBCSA-N 1 1 195.266 0.532 10 30 ACEEMO CNC(=O)[C@@H]1CC[N@@H+](CCCC#N)C1 398559996 346596511 /nfs/dbraw/zinc/59/65/11/346596511.db2.gz QVVUEYDAUHUBIQ-SECBINFHSA-N 1 1 195.266 0.358 10 30 ACEEMO C[C@@H]1C[C@H]([N@H+](C)CC=O)CO1 401346509 346603489 /nfs/dbraw/zinc/60/34/89/346603489.db2.gz CRLLMKCEYIHANS-SFYZADRCSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@@H]1C[C@H]([N@@H+](C)CC=O)CO1 401346509 346603493 /nfs/dbraw/zinc/60/34/93/346603493.db2.gz CRLLMKCEYIHANS-SFYZADRCSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1C[C@@H]([N@H+](C)CC=O)CO1 401346507 346603581 /nfs/dbraw/zinc/60/35/81/346603581.db2.gz CRLLMKCEYIHANS-JGVFFNPUSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1C[C@@H]([N@@H+](C)CC=O)CO1 401346507 346603584 /nfs/dbraw/zinc/60/35/84/346603584.db2.gz CRLLMKCEYIHANS-JGVFFNPUSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1C[C@H]([N@H+](C)CC=O)CO1 401346511 346603818 /nfs/dbraw/zinc/60/38/18/346603818.db2.gz CRLLMKCEYIHANS-YUMQZZPRSA-N 1 1 157.213 0.295 10 30 ACEEMO C[C@H]1C[C@H]([N@@H+](C)CC=O)CO1 401346511 346603819 /nfs/dbraw/zinc/60/38/19/346603819.db2.gz CRLLMKCEYIHANS-YUMQZZPRSA-N 1 1 157.213 0.295 10 30 ACEEMO C[N@H+](CC=O)[C@H]1CCCOC1 401600160 346613186 /nfs/dbraw/zinc/61/31/86/346613186.db2.gz DHXDHUZIDSZHFY-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO C[N@@H+](CC=O)[C@H]1CCCOC1 401600160 346613188 /nfs/dbraw/zinc/61/31/88/346613188.db2.gz DHXDHUZIDSZHFY-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO CN[C@@]1(C#N)C[NH2+]C[C@H](C)C1 401656428 346614204 /nfs/dbraw/zinc/61/42/04/346614204.db2.gz UVPXUICNMNBPFF-SFYZADRCSA-N 1 1 153.229 0.098 10 30 ACEEMO CN[C@]1(C#N)C[NH2+]C[C@@H](C)C1 401656427 346614291 /nfs/dbraw/zinc/61/42/91/346614291.db2.gz UVPXUICNMNBPFF-JGVFFNPUSA-N 1 1 153.229 0.098 10 30 ACEEMO CN[C@@]1(C#N)C[NH2+]C[C@@H](C)C1 401656429 346614368 /nfs/dbraw/zinc/61/43/68/346614368.db2.gz UVPXUICNMNBPFF-YUMQZZPRSA-N 1 1 153.229 0.098 10 30 ACEEMO CN[C@]1(C#N)C[NH2+]C[C@H](C)C1 401656424 346614536 /nfs/dbraw/zinc/61/45/36/346614536.db2.gz UVPXUICNMNBPFF-HTQZYQBOSA-N 1 1 153.229 0.098 10 30 ACEEMO CC(C)N[C@@]1(C#N)C[NH2+]C[C@H](C)C1 401679624 346614818 /nfs/dbraw/zinc/61/48/18/346614818.db2.gz QNSWEYBPMXEHPC-ZJUUUORDSA-N 1 1 181.283 0.876 10 30 ACEEMO CC(C)N[C@]1(C#N)C[NH2+]C[C@@H](C)C1 401679622 346614866 /nfs/dbraw/zinc/61/48/66/346614866.db2.gz QNSWEYBPMXEHPC-VHSXEESVSA-N 1 1 181.283 0.876 10 30 ACEEMO C[C@H]1C[NH2+]C[C@](C#N)(NC2CC2)C1 401673410 346614892 /nfs/dbraw/zinc/61/48/92/346614892.db2.gz MVHHZHGODOKPPH-SCZZXKLOSA-N 1 1 179.267 0.630 10 30 ACEEMO C#CCN[C@@]1(C#N)C[NH2+]C[C@H](C)C1 401678557 346615015 /nfs/dbraw/zinc/61/50/15/346615015.db2.gz PVQNBEOXJWXPCL-ZJUUUORDSA-N 1 1 177.251 0.101 10 30 ACEEMO C[C@@H]1C[NH2+]C[C@@](C#N)(NC2CC2)C1 401673412 346615074 /nfs/dbraw/zinc/61/50/74/346615074.db2.gz MVHHZHGODOKPPH-WCBMZHEXSA-N 1 1 179.267 0.630 10 30 ACEEMO C[C@H]1C[NH2+]C[C@@](C#N)(NC2CC2)C1 401673406 346615106 /nfs/dbraw/zinc/61/51/06/346615106.db2.gz MVHHZHGODOKPPH-PSASIEDQSA-N 1 1 179.267 0.630 10 30 ACEEMO C#CCN[C@@]1(C#N)C[NH2+]C[C@@H](C)C1 401678555 346615159 /nfs/dbraw/zinc/61/51/59/346615159.db2.gz PVQNBEOXJWXPCL-UWVGGRQHSA-N 1 1 177.251 0.101 10 30 ACEEMO CC(C)N[C@@]1(C#N)C[NH2+]C[C@@H](C)C1 401679621 346615203 /nfs/dbraw/zinc/61/52/03/346615203.db2.gz QNSWEYBPMXEHPC-UWVGGRQHSA-N 1 1 181.283 0.876 10 30 ACEEMO C#CCN[C@]1(C#N)C[NH2+]C[C@H](C)C1 401678554 346615267 /nfs/dbraw/zinc/61/52/67/346615267.db2.gz PVQNBEOXJWXPCL-NXEZZACHSA-N 1 1 177.251 0.101 10 30 ACEEMO C#CCN[C@]1(C#N)C[NH2+]C[C@@H](C)C1 401678556 346615273 /nfs/dbraw/zinc/61/52/73/346615273.db2.gz PVQNBEOXJWXPCL-VHSXEESVSA-N 1 1 177.251 0.101 10 30 ACEEMO CC(C)N[C@]1(C#N)C[NH2+]C[C@H](C)C1 401679620 346615289 /nfs/dbraw/zinc/61/52/89/346615289.db2.gz QNSWEYBPMXEHPC-NXEZZACHSA-N 1 1 181.283 0.876 10 30 ACEEMO CCN[C@@]1(C#N)C[NH2+]C[C@@H](C)C1 401688370 346615680 /nfs/dbraw/zinc/61/56/80/346615680.db2.gz YOHNHKWJSVOTMU-IUCAKERBSA-N 1 1 167.256 0.488 10 30 ACEEMO CCN[C@]1(C#N)C[NH2+]C[C@@H](C)C1 401688369 346615748 /nfs/dbraw/zinc/61/57/48/346615748.db2.gz YOHNHKWJSVOTMU-DTWKUNHWSA-N 1 1 167.256 0.488 10 30 ACEEMO CCN[C@@]1(C#N)C[NH2+]C[C@H](C)C1 401688366 346615766 /nfs/dbraw/zinc/61/57/66/346615766.db2.gz YOHNHKWJSVOTMU-BDAKNGLRSA-N 1 1 167.256 0.488 10 30 ACEEMO CCN[C@]1(C#N)C[NH2+]C[C@H](C)C1 401688372 346615833 /nfs/dbraw/zinc/61/58/33/346615833.db2.gz YOHNHKWJSVOTMU-RKDXNWHRSA-N 1 1 167.256 0.488 10 30 ACEEMO Cn1c[nH+]cc1CC[C@@H]1CO1 401875859 346621625 /nfs/dbraw/zinc/62/16/25/346621625.db2.gz NIUZWMTZCBVLQO-MRVPVSSYSA-N 1 1 152.197 0.752 10 30 ACEEMO Cn1c[nH+]cc1CC[C@H]1CO1 401875860 346621818 /nfs/dbraw/zinc/62/18/18/346621818.db2.gz NIUZWMTZCBVLQO-QMMMGPOBSA-N 1 1 152.197 0.752 10 30 ACEEMO C#CC[NH2+]Cc1ccns1 404475577 346644757 /nfs/dbraw/zinc/64/47/57/346644757.db2.gz QOZPZSKPWLCBLR-UHFFFAOYSA-N 1 1 152.222 0.866 10 30 ACEEMO CC#CCC(F)(CN)C[NH3+] 585142301 346753688 /nfs/dbraw/zinc/75/36/88/346753688.db2.gz VZJTZGJGXBRMSR-UHFFFAOYSA-N 1 1 144.193 0.026 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@H]([NH3+])C1(C)C 405337076 346663955 /nfs/dbraw/zinc/66/39/55/346663955.db2.gz ARLWEIXSZASOIG-CIUDSAMLSA-N 1 1 166.268 0.724 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@H]([NH3+])C1(C)C 405337081 346663990 /nfs/dbraw/zinc/66/39/90/346663990.db2.gz ARLWEIXSZASOIG-XHNCKOQMSA-N 1 1 166.268 0.724 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@@H]([NH3+])C1(C)C 405337085 346664000 /nfs/dbraw/zinc/66/40/00/346664000.db2.gz ARLWEIXSZASOIG-YIZRAAEISA-N 1 1 166.268 0.724 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@@H]([NH3+])C1(C)C 405337079 346664046 /nfs/dbraw/zinc/66/40/46/346664046.db2.gz ARLWEIXSZASOIG-DJLDLDEBSA-N 1 1 166.268 0.724 10 30 ACEEMO CC#CCN[C@@H]1C[C@H]([NH3+])C1(C)C 405380329 346664630 /nfs/dbraw/zinc/66/46/30/346664630.db2.gz IVWCPUILSXJKSS-DTWKUNHWSA-N 1 1 166.268 0.725 10 30 ACEEMO CC#CCN[C@@H]1C[C@H]([NH3+])C12CCC2 405377040 346664703 /nfs/dbraw/zinc/66/47/03/346664703.db2.gz BSCQQFCQXKMTLO-VHSXEESVSA-N 1 1 178.279 0.869 10 30 ACEEMO C#CCN[C@H]1C[C@H]([NH3+])C12CCC2 405386900 346664716 /nfs/dbraw/zinc/66/47/16/346664716.db2.gz FIQRSGAAPDVXMI-IUCAKERBSA-N 1 1 164.252 0.479 10 30 ACEEMO CC#CCN[C@H]1C[C@H]([NH3+])C12CCC2 405377038 346664753 /nfs/dbraw/zinc/66/47/53/346664753.db2.gz BSCQQFCQXKMTLO-UWVGGRQHSA-N 1 1 178.279 0.869 10 30 ACEEMO CC#CCN[C@@H]1C[C@@H]([NH3+])C12CCC2 405377035 346664791 /nfs/dbraw/zinc/66/47/91/346664791.db2.gz BSCQQFCQXKMTLO-NXEZZACHSA-N 1 1 178.279 0.869 10 30 ACEEMO C#CCN[C@@H]1C[C@H]([NH3+])C12CCC2 405386896 346664807 /nfs/dbraw/zinc/66/48/07/346664807.db2.gz FIQRSGAAPDVXMI-DTWKUNHWSA-N 1 1 164.252 0.479 10 30 ACEEMO CC#CCN[C@H]1C[C@@H]([NH3+])C12CCC2 405377041 346664815 /nfs/dbraw/zinc/66/48/15/346664815.db2.gz BSCQQFCQXKMTLO-ZJUUUORDSA-N 1 1 178.279 0.869 10 30 ACEEMO CC#CCN[C@H]1C[C@H]([NH3+])C1(C)C 405380330 346664843 /nfs/dbraw/zinc/66/48/43/346664843.db2.gz IVWCPUILSXJKSS-IUCAKERBSA-N 1 1 166.268 0.725 10 30 ACEEMO C#CCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405391465 346664911 /nfs/dbraw/zinc/66/49/11/346664911.db2.gz MOAFEQQFQYGAIW-HTQZYQBOSA-N 1 1 152.241 0.335 10 30 ACEEMO CC#CCN[C@H]1C[C@@H]([NH3+])C1(C)C 405380328 346664958 /nfs/dbraw/zinc/66/49/58/346664958.db2.gz IVWCPUILSXJKSS-BDAKNGLRSA-N 1 1 166.268 0.725 10 30 ACEEMO C#CCN[C@H]1C[C@@H]([NH3+])C12CCC2 405386892 346664969 /nfs/dbraw/zinc/66/49/69/346664969.db2.gz FIQRSGAAPDVXMI-BDAKNGLRSA-N 1 1 164.252 0.479 10 30 ACEEMO C#CCN[C@@H]1C[C@@H]([NH3+])C12CCC2 405386904 346664974 /nfs/dbraw/zinc/66/49/74/346664974.db2.gz FIQRSGAAPDVXMI-RKDXNWHRSA-N 1 1 164.252 0.479 10 30 ACEEMO CC#CCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405380331 346664977 /nfs/dbraw/zinc/66/49/77/346664977.db2.gz IVWCPUILSXJKSS-RKDXNWHRSA-N 1 1 166.268 0.725 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@H]([NH3+])C12CCC2 405410547 346665256 /nfs/dbraw/zinc/66/52/56/346665256.db2.gz MZMCBUNPZJJVHM-LPEHRKFASA-N 1 1 178.279 0.868 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@@H]([NH3+])C12CCC2 405410542 346665445 /nfs/dbraw/zinc/66/54/45/346665445.db2.gz MZMCBUNPZJJVHM-AEJSXWLSSA-N 1 1 178.279 0.868 10 30 ACEEMO C#C[C@H](C)N[C@@H]1C[C@@H]([NH3+])C12CCC2 405410545 346665463 /nfs/dbraw/zinc/66/54/63/346665463.db2.gz MZMCBUNPZJJVHM-IVZWLZJFSA-N 1 1 178.279 0.868 10 30 ACEEMO C#CCN[C@H]1C[C@@H]([NH3+])C1(C)C 405391470 346665503 /nfs/dbraw/zinc/66/55/03/346665503.db2.gz MOAFEQQFQYGAIW-SFYZADRCSA-N 1 1 152.241 0.335 10 30 ACEEMO C#CCN[C@H]1C[C@H]([NH3+])C1(C)C 405391473 346665509 /nfs/dbraw/zinc/66/55/09/346665509.db2.gz MOAFEQQFQYGAIW-YUMQZZPRSA-N 1 1 152.241 0.335 10 30 ACEEMO C#C[C@H](C)N[C@H]1C[C@H]([NH3+])C12CCC2 405410544 346665722 /nfs/dbraw/zinc/66/57/22/346665722.db2.gz MZMCBUNPZJJVHM-GUBZILKMSA-N 1 1 178.279 0.868 10 30 ACEEMO C#CCN[C@@H]1C[C@H]([NH3+])C1(C)C 405391468 346665794 /nfs/dbraw/zinc/66/57/94/346665794.db2.gz MOAFEQQFQYGAIW-JGVFFNPUSA-N 1 1 152.241 0.335 10 30 ACEEMO C=CCC[N@H+]1CC[C@@](C)(N)C1 405828868 346675566 /nfs/dbraw/zinc/67/55/66/346675566.db2.gz QYIQXIUQTGSJAW-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCC[N@@H+]1CC[C@@](C)(N)C1 405828868 346675567 /nfs/dbraw/zinc/67/55/67/346675567.db2.gz QYIQXIUQTGSJAW-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCCN1CC[C@@](C)([NH3+])C1 405828868 346675563 /nfs/dbraw/zinc/67/55/63/346675563.db2.gz QYIQXIUQTGSJAW-SECBINFHSA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCCN1CC[C@](C)([NH3+])C1 405828869 346675901 /nfs/dbraw/zinc/67/59/01/346675901.db2.gz QYIQXIUQTGSJAW-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCC[N@H+]1CC[C@](C)(N)C1 405828869 346675904 /nfs/dbraw/zinc/67/59/04/346675904.db2.gz QYIQXIUQTGSJAW-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CCC[N@@H+]1CC[C@](C)(N)C1 405828869 346675907 /nfs/dbraw/zinc/67/59/07/346675907.db2.gz QYIQXIUQTGSJAW-VIFPVBQESA-N 1 1 154.257 0.986 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](O)[C@H](C(=O)OC)C1 409422600 346679324 /nfs/dbraw/zinc/67/93/24/346679324.db2.gz INWOMRCOGDDGGF-RKDXNWHRSA-N 1 1 199.250 0.028 10 30 ACEEMO C=CC[N@H+]1CC[C@H](O)[C@H](C(=O)OC)C1 409422596 346679352 /nfs/dbraw/zinc/67/93/52/346679352.db2.gz INWOMRCOGDDGGF-BDAKNGLRSA-N 1 1 199.250 0.028 10 30 ACEEMO C=CC[N@H+]1CC[C@H](O)[C@@H](C(=O)OC)C1 409422599 346679356 /nfs/dbraw/zinc/67/93/56/346679356.db2.gz INWOMRCOGDDGGF-IUCAKERBSA-N 1 1 199.250 0.028 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](O)[C@@H](C(=O)OC)C1 409422598 346679455 /nfs/dbraw/zinc/67/94/55/346679455.db2.gz INWOMRCOGDDGGF-DTWKUNHWSA-N 1 1 199.250 0.028 10 30 ACEEMO N#CC1CCN(CCC[NH3+])CC1 409425673 346683238 /nfs/dbraw/zinc/68/32/38/346683238.db2.gz AZESXAJHMICIFI-UHFFFAOYSA-N 1 1 167.256 0.571 10 30 ACEEMO C#CCn1nc2c(c1C#N)C[NH2+]CC2 409439728 346703677 /nfs/dbraw/zinc/70/36/77/346703677.db2.gz QJWAIFLFJWYPPR-UHFFFAOYSA-N 1 1 186.218 0.034 10 30 ACEEMO C=CCC(F)(CN)C[NH3+] 575623151 346716955 /nfs/dbraw/zinc/71/69/55/346716955.db2.gz IPMDAKWDIVHTJO-UHFFFAOYSA-N 1 1 132.182 0.188 10 30 ACEEMO C=CCCCC(F)(CN)C[NH3+] 575623276 346717266 /nfs/dbraw/zinc/71/72/66/346717266.db2.gz DUFQOGYKQBBXET-UHFFFAOYSA-N 1 1 160.236 0.968 10 30 ACEEMO C=C(C)CC(F)(CN)C[NH3+] 575623334 346717772 /nfs/dbraw/zinc/71/77/72/346717772.db2.gz JYXOHVRDVHSVDC-UHFFFAOYSA-N 1 1 146.209 0.578 10 30 ACEEMO C=CCCC(F)(CN)C[NH3+] 575623426 346718108 /nfs/dbraw/zinc/71/81/08/346718108.db2.gz QJQVWBQWUYCNCJ-UHFFFAOYSA-N 1 1 146.209 0.578 10 30 ACEEMO COC(=O)c1cncc(/C=[N+](/C)O)c1 575733550 346718757 /nfs/dbraw/zinc/71/87/57/346718757.db2.gz XOXZHPPBJKRJHM-UHFFFAOYSA-N 1 1 195.198 0.319 10 30 ACEEMO C#CC1(O)C[C@@H]2CC[C@H](C1)[N@H+]2C 584632489 346736577 /nfs/dbraw/zinc/73/65/77/346736577.db2.gz TVAPGJVXRITJSI-ULKQDVFKSA-N 1 1 165.236 0.607 10 30 ACEEMO Nc1ccc2c(c1)[C@H]([NH3+])C(=O)C=C2 584659584 346745773 /nfs/dbraw/zinc/74/57/73/346745773.db2.gz MHSWQANVFGNWMT-JTQLQIEISA-N 1 1 174.203 0.865 10 30 ACEEMO Nc1ccc2c(c1)[C@@H]([NH3+])C(=O)C=C2 584659585 346745908 /nfs/dbraw/zinc/74/59/08/346745908.db2.gz MHSWQANVFGNWMT-SNVBAGLBSA-N 1 1 174.203 0.865 10 30 ACEEMO Nc1ccc2c(c1)C=CC(=O)[C@H]2[NH3+] 584659560 346745977 /nfs/dbraw/zinc/74/59/77/346745977.db2.gz CIXYJOAVMJQMFQ-JTQLQIEISA-N 1 1 174.203 0.865 10 30 ACEEMO Nc1ccc2c(c1)C=CC(=O)[C@@H]2[NH3+] 584659561 346746065 /nfs/dbraw/zinc/74/60/65/346746065.db2.gz CIXYJOAVMJQMFQ-SNVBAGLBSA-N 1 1 174.203 0.865 10 30 ACEEMO C#CCCC(F)(CN)C[NH3+] 585142421 346753707 /nfs/dbraw/zinc/75/37/07/346753707.db2.gz CHQOYJSRDFBHHP-UHFFFAOYSA-N 1 1 144.193 0.026 10 30 ACEEMO C#CCCCC(F)(CN)C[NH3+] 585142676 346754270 /nfs/dbraw/zinc/75/42/70/346754270.db2.gz WKWXMUKFPHTTDU-UHFFFAOYSA-N 1 1 158.220 0.416 10 30 ACEEMO CCOC(=O)C#Cc1cc(N)cc[nH+]1 585143681 346756170 /nfs/dbraw/zinc/75/61/70/346756170.db2.gz GIDLHHLFAQEXPL-UHFFFAOYSA-N 1 1 190.202 0.578 10 30 ACEEMO Nc1cc[nH+]c(C#CCn2cccn2)c1 585145417 346760195 /nfs/dbraw/zinc/76/01/95/346760195.db2.gz SQYWNRQCQNFEQB-UHFFFAOYSA-N 1 1 198.229 0.912 10 30 ACEEMO C[C@@H](CO)[N@@H+](C)Cc1ccc(C#N)o1 589197310 346769710 /nfs/dbraw/zinc/76/97/10/346769710.db2.gz ORYJZVJQIOHDKF-QMMMGPOBSA-N 1 1 194.234 0.964 10 30 ACEEMO C[C@@H](O)C[N@@H+](C)Cc1ccc(C#N)o1 589737511 346772720 /nfs/dbraw/zinc/77/27/20/346772720.db2.gz CLSTWMIPJOPPEG-MRVPVSSYSA-N 1 1 194.234 0.964 10 30 ACEEMO C[N@H+]1C[C@H]2CCN(CCCC#N)[C@H]2C1 590010491 346775376 /nfs/dbraw/zinc/77/53/76/346775376.db2.gz KHEONRYAQFFRCM-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@H]2CC[N@H+](CCCC#N)[C@H]2C1 590010491 346775377 /nfs/dbraw/zinc/77/53/77/346775377.db2.gz KHEONRYAQFFRCM-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@H]2CC[N@@H+](CCCC#N)[C@H]2C1 590010491 346775379 /nfs/dbraw/zinc/77/53/79/346775379.db2.gz KHEONRYAQFFRCM-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@@H+]1C[C@@H]2[C@H](CCN2CCCC#N)C1 590010483 346775405 /nfs/dbraw/zinc/77/54/05/346775405.db2.gz KHEONRYAQFFRCM-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2[C@H](CC[N@@H+]2CCCC#N)C1 590010483 346775407 /nfs/dbraw/zinc/77/54/07/346775407.db2.gz KHEONRYAQFFRCM-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2[C@H](CC[N@H+]2CCCC#N)C1 590010483 346775410 /nfs/dbraw/zinc/77/54/10/346775410.db2.gz KHEONRYAQFFRCM-GHMZBOCLSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1C[C@@H]2CCN(CCCC#N)[C@@H]2C1 590010571 346775428 /nfs/dbraw/zinc/77/54/28/346775428.db2.gz KHEONRYAQFFRCM-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2CC[N@H+](CCCC#N)[C@@H]2C1 590010571 346775429 /nfs/dbraw/zinc/77/54/29/346775429.db2.gz KHEONRYAQFFRCM-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2CC[N@@H+](CCCC#N)[C@@H]2C1 590010571 346775431 /nfs/dbraw/zinc/77/54/31/346775431.db2.gz KHEONRYAQFFRCM-WDEREUQCSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1C[C@@H]2CCN(CCCC#N)[C@H]2C1 590010492 346775687 /nfs/dbraw/zinc/77/56/87/346775687.db2.gz KHEONRYAQFFRCM-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2CC[N@H+](CCCC#N)[C@H]2C1 590010492 346775689 /nfs/dbraw/zinc/77/56/89/346775689.db2.gz KHEONRYAQFFRCM-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO CN1C[C@@H]2CC[N@@H+](CCCC#N)[C@H]2C1 590010492 346775691 /nfs/dbraw/zinc/77/56/91/346775691.db2.gz KHEONRYAQFFRCM-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C[N@H+]1C[C@@H]2CCN(C(=O)CC#N)[C@@H]2C1 590445167 346780139 /nfs/dbraw/zinc/78/01/39/346780139.db2.gz PGNJNXPGNIEKFF-DTWKUNHWSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1C[C@@H]2CCN(C(=O)CC#N)[C@H]2C1 590445168 346780148 /nfs/dbraw/zinc/78/01/48/346780148.db2.gz PGNJNXPGNIEKFF-IUCAKERBSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@H+]1C[C@H]2CCN(C(=O)CC#N)[C@H]2C1 590445166 346780259 /nfs/dbraw/zinc/78/02/59/346780259.db2.gz PGNJNXPGNIEKFF-BDAKNGLRSA-N 1 1 193.250 0.063 10 30 ACEEMO C[N@@H+]1C[C@@H]2[C@H](CCN2C(=O)CC#N)C1 590445169 346780264 /nfs/dbraw/zinc/78/02/64/346780264.db2.gz PGNJNXPGNIEKFF-RKDXNWHRSA-N 1 1 193.250 0.063 10 30 ACEEMO CC[C@H]1C[N@@H+](C)CCN1CC#N 590599569 346784050 /nfs/dbraw/zinc/78/40/50/346784050.db2.gz CDYRPIXIARSRNJ-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO CC[C@@H]1C[N@@H+](C)CCN1CC#N 590599565 346784101 /nfs/dbraw/zinc/78/41/01/346784101.db2.gz CDYRPIXIARSRNJ-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO COC(=O)C1(C[N@H+](C)CCC#N)CC1 590699177 346788095 /nfs/dbraw/zinc/78/80/95/346788095.db2.gz OEDFDCUKEDWEJP-UHFFFAOYSA-N 1 1 196.250 0.785 10 30 ACEEMO COC(=O)C1(C[N@@H+](C)CCC#N)CC1 590699177 346788099 /nfs/dbraw/zinc/78/80/99/346788099.db2.gz OEDFDCUKEDWEJP-UHFFFAOYSA-N 1 1 196.250 0.785 10 30 ACEEMO C[C@H](C#N)C[N@@H+](C[C@@H](C)O)C1CC1 590954542 346797662 /nfs/dbraw/zinc/79/76/62/346797662.db2.gz INSOEEHCUGQRQU-RKDXNWHRSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](C#N)C[N@H+](C[C@@H](C)O)C1CC1 590954542 346797665 /nfs/dbraw/zinc/79/76/65/346797665.db2.gz INSOEEHCUGQRQU-RKDXNWHRSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](O)C[N@H+](C[C@@H](C)C#N)C1CC1 590954540 346797668 /nfs/dbraw/zinc/79/76/68/346797668.db2.gz INSOEEHCUGQRQU-DTWKUNHWSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@@H](O)C[N@@H+](C[C@@H](C)C#N)C1CC1 590954540 346797670 /nfs/dbraw/zinc/79/76/70/346797670.db2.gz INSOEEHCUGQRQU-DTWKUNHWSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](O)C[N@H+](C[C@@H](C)C#N)C1CC1 590954541 346797700 /nfs/dbraw/zinc/79/77/00/346797700.db2.gz INSOEEHCUGQRQU-IUCAKERBSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](O)C[N@@H+](C[C@@H](C)C#N)C1CC1 590954541 346797702 /nfs/dbraw/zinc/79/77/02/346797702.db2.gz INSOEEHCUGQRQU-IUCAKERBSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](O)C[N@H+](C[C@H](C)C#N)C1CC1 590954539 346797758 /nfs/dbraw/zinc/79/77/58/346797758.db2.gz INSOEEHCUGQRQU-BDAKNGLRSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](O)C[N@@H+](C[C@H](C)C#N)C1CC1 590954539 346797760 /nfs/dbraw/zinc/79/77/60/346797760.db2.gz INSOEEHCUGQRQU-BDAKNGLRSA-N 1 1 182.267 0.991 10 30 ACEEMO N#CCC[NH2+][C@H]1CCc2[nH]cnc2C1 591768234 346821986 /nfs/dbraw/zinc/82/19/86/346821986.db2.gz XOVDENGJIUGJBI-QMMMGPOBSA-N 1 1 190.250 0.770 10 30 ACEEMO N#CCC[NH2+][C@@H]1CCc2[nH]cnc2C1 591768233 346822011 /nfs/dbraw/zinc/82/20/11/346822011.db2.gz XOVDENGJIUGJBI-MRVPVSSYSA-N 1 1 190.250 0.770 10 30 ACEEMO C=C(C)C[NH+]1CCN(C[C@@H](C)O)CC1 591908812 346826831 /nfs/dbraw/zinc/82/68/31/346826831.db2.gz DDZZXXGQNFVHFV-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO CC[C@H]([NH2+]CCC#N)[C@@H](O)C(F)F 592432618 346831202 /nfs/dbraw/zinc/83/12/02/346831202.db2.gz DOVRILVPLXKMOP-NKWVEPMBSA-N 1 1 192.209 0.894 10 30 ACEEMO CC[C@@H]([NH2+]CCC#N)[C@H](O)C(F)F 592432620 346831292 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NBXOIHYMDRRENH-AOOOYVTPSA-N 1 1 194.278 0.596 10 30 ACEEMO C=CCC[N@H+](C)[C@H]1C[C@@H](C(N)=O)C1 626037976 347295502 /nfs/dbraw/zinc/29/55/02/347295502.db2.gz LUBMMLHIGUYDDP-DTORHVGOSA-N 1 1 182.267 0.758 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1C[C@@H](C(N)=O)C1 626038146 347295522 /nfs/dbraw/zinc/29/55/22/347295522.db2.gz VNLDSELEVVOURS-DTORHVGOSA-N 1 1 180.251 0.205 10 30 ACEEMO C=C[C@H](C)NC(=O)Cn1c[nH+]cc1C 626066793 347296271 /nfs/dbraw/zinc/29/62/71/347296271.db2.gz RBRQUNLRGIIPLC-QMMMGPOBSA-N 1 1 193.250 0.882 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+](C)C[C@H]1C[C@@H](O)C1 626046057 347296587 /nfs/dbraw/zinc/29/65/87/347296587.db2.gz NZJWCGIILIEVID-OUAUKWLOSA-N 1 1 199.294 0.626 10 30 ACEEMO C=C[C@@H](C)NC(=O)Cn1c[nH+]cc1C 626066792 347296771 /nfs/dbraw/zinc/29/67/71/347296771.db2.gz RBRQUNLRGIIPLC-MRVPVSSYSA-N 1 1 193.250 0.882 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+](C)C[C@H]1C[C@@H](O)C1 626046056 347296843 /nfs/dbraw/zinc/29/68/43/347296843.db2.gz NZJWCGIILIEVID-AXFHLTTASA-N 1 1 199.294 0.626 10 30 ACEEMO C=C(C)C[N@@H+]1CCO[C@@H](CC(N)=O)C1 626080786 347297367 /nfs/dbraw/zinc/29/73/67/347297367.db2.gz PNVLNBRUAAMEDA-VIFPVBQESA-N 1 1 198.266 0.139 10 30 ACEEMO C=C(C)C[N@H+]1CCO[C@@H](CC(N)=O)C1 626080786 347297371 /nfs/dbraw/zinc/29/73/71/347297371.db2.gz PNVLNBRUAAMEDA-VIFPVBQESA-N 1 1 198.266 0.139 10 30 ACEEMO C=CCC[N@H+]1CCO[C@H](CC(N)=O)C1 626076549 347297640 /nfs/dbraw/zinc/29/76/40/347297640.db2.gz POKUWZGQTPGUHO-SECBINFHSA-N 1 1 198.266 0.139 10 30 ACEEMO C=C(C)C[N@@H+]1CCO[C@H](CC(N)=O)C1 626080785 347297870 /nfs/dbraw/zinc/29/78/70/347297870.db2.gz PNVLNBRUAAMEDA-SECBINFHSA-N 1 1 198.266 0.139 10 30 ACEEMO C=C(C)C[N@H+]1CCO[C@H](CC(N)=O)C1 626080785 347297872 /nfs/dbraw/zinc/29/78/72/347297872.db2.gz PNVLNBRUAAMEDA-SECBINFHSA-N 1 1 198.266 0.139 10 30 ACEEMO CC#CC[N@H+]1CC[C@@H]2CC[C@@H](O)[C@@H]21 626138145 347298479 /nfs/dbraw/zinc/29/84/79/347298479.db2.gz LMOOYVXGUTUSLN-HBNTYKKESA-N 1 1 179.263 0.855 10 30 ACEEMO C=CC[N@H+]1CCO[C@@](C)(COC)C1 626171795 347299774 /nfs/dbraw/zinc/29/97/74/347299774.db2.gz JUOCRDYROXFZNE-SNVBAGLBSA-N 1 1 185.267 0.910 10 30 ACEEMO C=CC[N@@H+]1CCO[C@@](C)(COC)C1 626171795 347299772 /nfs/dbraw/zinc/29/97/72/347299772.db2.gz JUOCRDYROXFZNE-SNVBAGLBSA-N 1 1 185.267 0.910 10 30 ACEEMO C=CC[N@@H+]1CCO[C@](C)(COC)C1 626171794 347299956 /nfs/dbraw/zinc/29/99/56/347299956.db2.gz JUOCRDYROXFZNE-JTQLQIEISA-N 1 1 185.267 0.910 10 30 ACEEMO C=CC[N@H+]1CCO[C@](C)(COC)C1 626171794 347299959 /nfs/dbraw/zinc/29/99/59/347299959.db2.gz JUOCRDYROXFZNE-JTQLQIEISA-N 1 1 185.267 0.910 10 30 ACEEMO CC#CC[N@@H+]1CCO[C@](C)(COC)C1 626174400 347300529 /nfs/dbraw/zinc/30/05/29/347300529.db2.gz QNCYUZJDQVCFOV-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@H+]1CCO[C@](C)(COC)C1 626174400 347300531 /nfs/dbraw/zinc/30/05/31/347300531.db2.gz QNCYUZJDQVCFOV-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@@H+]1CCO[C@@](C)(COC)C1 626174399 347300589 /nfs/dbraw/zinc/30/05/89/347300589.db2.gz QNCYUZJDQVCFOV-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@H+]1CCO[C@@](C)(COC)C1 626174399 347300590 /nfs/dbraw/zinc/30/05/90/347300590.db2.gz QNCYUZJDQVCFOV-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CCNC(=O)Cn1c[nH+]cc1C 626301984 347300642 /nfs/dbraw/zinc/30/06/42/347300642.db2.gz FKSSELGBKDNEGF-UHFFFAOYSA-N 1 1 191.234 0.331 10 30 ACEEMO C=CCCNC(=O)Cn1c[nH+]cc1C 628058323 347306012 /nfs/dbraw/zinc/30/60/12/347306012.db2.gz GTBJFCFPSKXCEK-UHFFFAOYSA-N 1 1 193.250 0.884 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1cnc(C)o1 628352777 347315650 /nfs/dbraw/zinc/31/56/50/347315650.db2.gz UBVVCVWCFXPZDI-MRVPVSSYSA-N 1 1 182.223 0.620 10 30 ACEEMO C=CC[C@H]1CC[N@@H+](CC[NH3+])C1 629551418 347348953 /nfs/dbraw/zinc/34/89/53/347348953.db2.gz VFQDJUZDNFABKP-VIFPVBQESA-N 1 1 154.257 0.843 10 30 ACEEMO C=CC[C@H]1CCN(CC[NH3+])C1 629551418 347348959 /nfs/dbraw/zinc/34/89/59/347348959.db2.gz VFQDJUZDNFABKP-VIFPVBQESA-N 1 1 154.257 0.843 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+](CC[NH3+])C1 629551417 347348999 /nfs/dbraw/zinc/34/89/99/347348999.db2.gz VFQDJUZDNFABKP-SECBINFHSA-N 1 1 154.257 0.843 10 30 ACEEMO C=CC[C@@H]1CCN(CC[NH3+])C1 629551417 347349004 /nfs/dbraw/zinc/34/90/04/347349004.db2.gz VFQDJUZDNFABKP-SECBINFHSA-N 1 1 154.257 0.843 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+]1C[C@H]2COC[C@H]2C1 634779762 347428202 /nfs/dbraw/zinc/42/82/02/347428202.db2.gz FMWLZOURPJDDJG-OUAUKWLOSA-N 1 1 197.278 0.502 10 30 ACEEMO C=C(C)[C@H](CO)[N@@H+]1C[C@H]2COC[C@H]2C1 634779761 347428432 /nfs/dbraw/zinc/42/84/32/347428432.db2.gz FMWLZOURPJDDJG-AXFHLTTASA-N 1 1 197.278 0.502 10 30 ACEEMO C=CC[C@H](CO)[NH2+]Cc1ccon1 634975591 347430861 /nfs/dbraw/zinc/43/08/61/347430861.db2.gz BVBIRCRBPNIOOS-SECBINFHSA-N 1 1 182.223 0.701 10 30 ACEEMO C=CC[C@@H](CO)[NH2+]Cc1ccon1 634975592 347431041 /nfs/dbraw/zinc/43/10/41/347431041.db2.gz BVBIRCRBPNIOOS-VIFPVBQESA-N 1 1 182.223 0.701 10 30 ACEEMO CC#CCNC(=O)C[C@H]1CC[N@@H+](C)C1 635747740 347447529 /nfs/dbraw/zinc/44/75/29/347447529.db2.gz UTJGMAHBIQOGJL-SNVBAGLBSA-N 1 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BNQMRUBWQHKZEO-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=CC[N@@H+]1CCC[C@@](O)(CN(C)C)C1 639760532 347534716 /nfs/dbraw/zinc/53/47/16/347534716.db2.gz BNQMRUBWQHKZEO-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(C)CC[N@@H+]1CCN(C)C[C@@H]1CO 639867621 347539164 /nfs/dbraw/zinc/53/91/64/347539164.db2.gz OEORJXKCTIDIHE-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(C)CC[N@@H+]1CCN(C)C[C@H]1CO 639867622 347539377 /nfs/dbraw/zinc/53/93/77/347539377.db2.gz OEORJXKCTIDIHE-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO COCC#CC[N@H+]1CC[C@@H](O)C[C@H]1C 639939683 347540962 /nfs/dbraw/zinc/54/09/62/347540962.db2.gz JBCZAMOHWCMBKJ-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO C=CC[N@@H+]1C[C@H](OC)C[C@]1(C)CO 640012002 347541816 /nfs/dbraw/zinc/54/18/16/347541816.db2.gz ZTTSACSHZSWSSB-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO CC#CC[N@@H+]1C[C@@H](OC)C[C@]1(C)CO 640003812 347541853 /nfs/dbraw/zinc/54/18/53/347541853.db2.gz QGZQYWNNRRWZEC-WDEREUQCSA-N 1 1 197.278 0.481 10 30 ACEEMO 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/nfs/dbraw/zinc/55/10/28/347551028.db2.gz IRPZWBGNINEQHR-IUCAKERBSA-N 1 1 153.225 0.629 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H]2C[C@@]2(O)C1 640473472 347551167 /nfs/dbraw/zinc/55/11/67/347551167.db2.gz IRPZWBGNINEQHR-RKDXNWHRSA-N 1 1 153.225 0.629 10 30 ACEEMO C=CCC[N@@H+]1C[C@@H]2C[C@]2(O)C1 640476192 347551682 /nfs/dbraw/zinc/55/16/82/347551682.db2.gz KURPFHMTRIZMNC-IUCAKERBSA-N 1 1 153.225 0.629 10 30 ACEEMO CC#CC[N@H+]1C[C@H]2C[C@@]2(O)C1 640476940 347551738 /nfs/dbraw/zinc/55/17/38/347551738.db2.gz QKFZWMHFPOXPRY-RKDXNWHRSA-N 1 1 151.209 0.076 10 30 ACEEMO C=CCC[N@@H+]1C[C@H]2C[C@@]2(O)C1 640476193 347551785 /nfs/dbraw/zinc/55/17/85/347551785.db2.gz KURPFHMTRIZMNC-RKDXNWHRSA-N 1 1 153.225 0.629 10 30 ACEEMO CC#CC[N@H+]1C[C@@H]2C[C@]2(O)C1 640476939 347551962 /nfs/dbraw/zinc/55/19/62/347551962.db2.gz QKFZWMHFPOXPRY-IUCAKERBSA-N 1 1 151.209 0.076 10 30 ACEEMO CC#CCC[N@H+]1C[C@@H]2C[C@]2(O)C1 640478034 347552281 /nfs/dbraw/zinc/55/22/81/347552281.db2.gz AYDOHBHIXSFVLU-UWVGGRQHSA-N 1 1 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10 30 ACEEMO C[C@@H]1C[C@]([NH3+])(C#N)CCO1 39118582 351493521 /nfs/dbraw/zinc/49/35/21/351493521.db2.gz DOWFQVRQRQFOGU-RQJHMYQMSA-N 1 1 140.186 0.406 10 30 ACEEMO CC[C@@H](C#N)N1CCC[N@@H+](C)CC1 43556163 351530745 /nfs/dbraw/zinc/53/07/45/351530745.db2.gz KHCNBSNAVBDLHS-JTQLQIEISA-N 1 1 181.283 0.926 10 30 ACEEMO CC[C@@H](C#N)N[C@@H]1CC[N@@H+](C)C1 43540957 351531000 /nfs/dbraw/zinc/53/10/00/351531000.db2.gz ZAVKLABLXMHYGY-DTWKUNHWSA-N 1 1 167.256 0.582 10 30 ACEEMO CC[C@@H](C#N)N[C@H]1CC[N@@H+](C)C1 43540959 351531108 /nfs/dbraw/zinc/53/11/08/351531108.db2.gz ZAVKLABLXMHYGY-IUCAKERBSA-N 1 1 167.256 0.582 10 30 ACEEMO C[C@@H]1CCC[N@H+]1CC=O 43803373 351534252 /nfs/dbraw/zinc/53/42/52/351534252.db2.gz WJCWBJXAGASVAC-SSDOTTSWSA-N 1 1 127.187 0.670 10 30 ACEEMO C[C@@H]1CC[N@@H+](CC=O)C1 43803398 351534548 /nfs/dbraw/zinc/53/45/48/351534548.db2.gz BBPSJKHFSXAGBY-SSDOTTSWSA-N 1 1 127.187 0.527 10 30 ACEEMO C[C@@H]1CCC[N@@H+](CC=O)C1 43803189 351534867 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168.240 0.867 10 30 ACEEMO C[C@@H](C#N)C[N@@H+](C)[C@@H]1CCOC1 69622552 351597636 /nfs/dbraw/zinc/59/76/36/351597636.db2.gz LKAZSFXTBADZPY-DTWKUNHWSA-N 1 1 168.240 0.867 10 30 ACEEMO C#CCCN1CC[C@H]([NH2+]C)[C@H](C)C1 69790712 351599600 /nfs/dbraw/zinc/59/96/00/351599600.db2.gz RFAGLKGLWLVWLB-MNOVXSKESA-N 1 1 180.295 0.940 10 30 ACEEMO C#CCCN1CC[C@H]([NH2+]C)[C@@H](C)C1 69790714 351599730 /nfs/dbraw/zinc/59/97/30/351599730.db2.gz RFAGLKGLWLVWLB-QWRGUYRKSA-N 1 1 180.295 0.940 10 30 ACEEMO Cn1ccnc1C[NH2+]CCCC#N 70853364 351608267 /nfs/dbraw/zinc/60/82/67/351608267.db2.gz YEVZXGQQXKPILI-UHFFFAOYSA-N 1 1 178.239 0.813 10 30 ACEEMO C[N@H+]1CCC[C@H]1CNC(=O)CC#N 82275123 351634965 /nfs/dbraw/zinc/63/49/65/351634965.db2.gz AUSJLTCIHJDVOB-QMMMGPOBSA-N 1 1 181.239 0.110 10 30 ACEEMO N#CCN1CC[N@H+]2CCC[C@@H]2C1 82462880 351637700 /nfs/dbraw/zinc/63/77/00/351637700.db2.gz JWLJCXNAUXKQOQ-SECBINFHSA-N 1 1 165.240 0.290 10 30 ACEEMO C=CCN1CC[N@H+]2CCC[C@@H]2C1 82462977 351638010 /nfs/dbraw/zinc/63/80/10/351638010.db2.gz DONVJBNAGUNOOO-SNVBAGLBSA-N 1 1 166.268 0.952 10 30 ACEEMO N#CCCN1CC[N@H+]2CCC[C@H]2C1 82462827 351638031 /nfs/dbraw/zinc/63/80/31/351638031.db2.gz BLMADXSFMKPENF-JTQLQIEISA-N 1 1 179.267 0.680 10 30 ACEEMO N#CCN1CC[N@H+]2CCC[C@H]2C1 82462882 351638046 /nfs/dbraw/zinc/63/80/46/351638046.db2.gz JWLJCXNAUXKQOQ-VIFPVBQESA-N 1 1 165.240 0.290 10 30 ACEEMO N#CCCN1CC[N@H+]2CCC[C@@H]2C1 82462825 351638111 /nfs/dbraw/zinc/63/81/11/351638111.db2.gz BLMADXSFMKPENF-SNVBAGLBSA-N 1 1 179.267 0.680 10 30 ACEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1CC#N 82699227 351641214 /nfs/dbraw/zinc/64/12/14/351641214.db2.gz RWEJWSFMGCJNQR-NXEZZACHSA-N 1 1 179.267 0.678 10 30 ACEEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1CC#N 82699228 351641334 /nfs/dbraw/zinc/64/13/34/351641334.db2.gz RWEJWSFMGCJNQR-VHSXEESVSA-N 1 1 179.267 0.678 10 30 ACEEMO C=CCC[N@H+]1CCN[C@@H](C)C1 83814576 351647447 /nfs/dbraw/zinc/64/74/47/351647447.db2.gz GIVXSRBFBREMPY-VIFPVBQESA-N 1 1 154.257 0.856 10 30 ACEEMO 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BYLMLDRUJGMROK-VIFPVBQESA-N 1 1 171.240 0.256 10 30 ACEEMO C[N@H+]1CCC[C@@H]2CN(CC#N)CC[C@@H]21 88091238 351661898 /nfs/dbraw/zinc/66/18/98/351661898.db2.gz DFJAHUGXSWECDX-MNOVXSKESA-N 1 1 193.294 0.926 10 30 ACEEMO C=CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88287703 351662014 /nfs/dbraw/zinc/66/20/14/351662014.db2.gz CIYDUCQVCJHTDY-DTORHVGOSA-N 1 1 152.241 0.324 10 30 ACEEMO C[N@H+]1CCC[C@H]2CN(CC#N)CC[C@@H]21 88091237 351662154 /nfs/dbraw/zinc/66/21/54/351662154.db2.gz DFJAHUGXSWECDX-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C[C@@H]1CC(O)=C(C=O)C[N@H+]1C 100207014 351692071 /nfs/dbraw/zinc/69/20/71/351692071.db2.gz CAROYGIOJQWLNR-LUFONEFESA-N 1 1 155.197 0.721 10 30 ACEEMO C=CCNC(=O)N1CC[NH+](C)CC1 118255955 351726856 /nfs/dbraw/zinc/72/68/56/351726856.db2.gz KOELHWJXGRJGEP-UHFFFAOYSA-N 1 1 183.255 0.129 10 30 ACEEMO C[C@H]1CN(CC#N)C[C@@H](C)[N@H+]1C 123582483 351728607 /nfs/dbraw/zinc/72/86/07/351728607.db2.gz BIXDPRUPCLCAKA-DTORHVGOSA-N 1 1 167.256 0.534 10 30 ACEEMO CC[N@H+]1CC[C@H](NCCC#N)C1 216000677 351787203 /nfs/dbraw/zinc/78/72/03/351787203.db2.gz XMOYZRQEMUEQDV-VIFPVBQESA-N 1 1 167.256 0.584 10 30 ACEEMO C=CCN1CC[C@@H]([NH3+])[C@@H](C)C1 219833219 351791257 /nfs/dbraw/zinc/79/12/57/351791257.db2.gz AFMHYMCQFRKIJV-DTWKUNHWSA-N 1 1 154.257 0.842 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@H+](C[C@@H](N)C#N)C1 222667229 351794445 /nfs/dbraw/zinc/79/44/45/351794445.db2.gz HQVUIDDMFNXDBW-HLTSFMKQSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@@H]1C[C@@H](C)[N@@H+](C[C@@H](N)C#N)C1 222667229 351794447 /nfs/dbraw/zinc/79/44/47/351794447.db2.gz HQVUIDDMFNXDBW-HLTSFMKQSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@H+]1C[C@@H](N)C#N 222667353 351794466 /nfs/dbraw/zinc/79/44/66/351794466.db2.gz HQVUIDDMFNXDBW-VGMNWLOBSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1C[C@@H](N)C#N 222667353 351794468 /nfs/dbraw/zinc/79/44/68/351794468.db2.gz HQVUIDDMFNXDBW-VGMNWLOBSA-N 1 1 167.256 0.568 10 30 ACEEMO C[C@H]1C[N@@H+](C)CCN1CCCC#N 225144653 351796846 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/nfs/dbraw/zinc/86/73/22/351867322.db2.gz QNBZBAICAFRSGL-BDAKNGLRSA-N 1 1 167.256 0.534 10 30 ACEEMO C[C@H](C#N)N(C)[C@@H]1CC[N@@H+](C)C1 258837061 351867397 /nfs/dbraw/zinc/86/73/97/351867397.db2.gz QNBZBAICAFRSGL-RKDXNWHRSA-N 1 1 167.256 0.534 10 30 ACEEMO C[C@@H](C#N)N(C)[C@H]1CC[N@@H+](C)C1 258837057 351867639 /nfs/dbraw/zinc/86/76/39/351867639.db2.gz QNBZBAICAFRSGL-IUCAKERBSA-N 1 1 167.256 0.534 10 30 ACEEMO CN(CCC#N)[C@@H]1CC[N@@H+](C)C1 258875815 351868037 /nfs/dbraw/zinc/86/80/37/351868037.db2.gz HJQVVOPFDPELCR-SECBINFHSA-N 1 1 167.256 0.536 10 30 ACEEMO CN(CCC#N)[C@H]1CC[N@@H+](C)C1 258875817 351868056 /nfs/dbraw/zinc/86/80/56/351868056.db2.gz HJQVVOPFDPELCR-VIFPVBQESA-N 1 1 167.256 0.536 10 30 ACEEMO C[N@@H+](CC=O)C(C)(C)C 258973331 351868065 /nfs/dbraw/zinc/86/80/65/351868065.db2.gz XKHKZNBCEAXQKH-UHFFFAOYSA-N 1 1 129.203 0.916 10 30 ACEEMO CN1CC[C@H]([N@@H+](C)CCS)C1 258944092 351868098 /nfs/dbraw/zinc/86/80/98/351868098.db2.gz UAQIDKCNVNTLHW-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO CN(CCS)[C@H]1CC[N@H+](C)C1 258944092 351868099 /nfs/dbraw/zinc/86/80/99/351868099.db2.gz UAQIDKCNVNTLHW-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO CN(CCS)[C@H]1CC[N@@H+](C)C1 258944092 351868101 /nfs/dbraw/zinc/86/81/01/351868101.db2.gz UAQIDKCNVNTLHW-QMMMGPOBSA-N 1 1 174.313 0.552 10 30 ACEEMO CN1CC[C@@H]([N@@H+](C)CCS)C1 258944089 351868285 /nfs/dbraw/zinc/86/82/85/351868285.db2.gz UAQIDKCNVNTLHW-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO CN(CCS)[C@@H]1CC[N@H+](C)C1 258944089 351868287 /nfs/dbraw/zinc/86/82/87/351868287.db2.gz UAQIDKCNVNTLHW-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO CN(CCS)[C@@H]1CC[N@@H+](C)C1 258944089 351868291 /nfs/dbraw/zinc/86/82/91/351868291.db2.gz UAQIDKCNVNTLHW-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO CCC[N@@H+]1CC[C@](N)(C#N)C1 259311711 351872695 /nfs/dbraw/zinc/87/26/95/351872695.db2.gz HYCKVPHMBHMNNV-QMMMGPOBSA-N 1 1 153.229 0.323 10 30 ACEEMO CCC[N@H+]1CC[C@](N)(C#N)C1 259311711 351872698 /nfs/dbraw/zinc/87/26/98/351872698.db2.gz HYCKVPHMBHMNNV-QMMMGPOBSA-N 1 1 153.229 0.323 10 30 ACEEMO CCC[N@@H+]1CC[C@@](N)(C#N)C1 259311706 351872870 /nfs/dbraw/zinc/87/28/70/351872870.db2.gz HYCKVPHMBHMNNV-MRVPVSSYSA-N 1 1 153.229 0.323 10 30 ACEEMO CCC[N@H+]1CC[C@@](N)(C#N)C1 259311706 351872873 /nfs/dbraw/zinc/87/28/73/351872873.db2.gz HYCKVPHMBHMNNV-MRVPVSSYSA-N 1 1 153.229 0.323 10 30 ACEEMO CN(CCC#N)C(=O)[C@H]1CC[N@@H+](C)C1 259287862 351872921 /nfs/dbraw/zinc/87/29/21/351872921.db2.gz CRSUUFKFVUEURY-VIFPVBQESA-N 1 1 195.266 0.310 10 30 ACEEMO CN(CC#N)[C@H]1CC[N@H+](C2CC2)C1 259430313 351874510 /nfs/dbraw/zinc/87/45/10/351874510.db2.gz ULAYVNWLTJPBJW-JTQLQIEISA-N 1 1 179.267 0.678 10 30 ACEEMO CN(CC#N)[C@@H]1CC[N@H+](C2CC2)C1 259430315 351874825 /nfs/dbraw/zinc/87/48/25/351874825.db2.gz ULAYVNWLTJPBJW-SNVBAGLBSA-N 1 1 179.267 0.678 10 30 ACEEMO O=CC[N@@H+]1CCC[C@@H](O)CC1 259488863 351875126 /nfs/dbraw/zinc/87/51/26/351875126.db2.gz XUGMHFYFDTYWNM-MRVPVSSYSA-N 1 1 157.213 0.032 10 30 ACEEMO 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1 1 181.283 0.782 10 30 ACEEMO C[C@H](C#N)CN(C)[C@H]1CC[N@@H+](C)C1 260237291 351884349 /nfs/dbraw/zinc/88/43/49/351884349.db2.gz WWIRDDBVKSZCJH-ZJUUUORDSA-N 1 1 181.283 0.782 10 30 ACEEMO CC(C)[NH+]1CC(NCC#N)C1 260219043 351884395 /nfs/dbraw/zinc/88/43/95/351884395.db2.gz SKOMDYNBOGHVAZ-UHFFFAOYSA-N 1 1 153.229 0.192 10 30 ACEEMO Cc1[nH+]ccn1-c1ccnc(C#N)n1 260286314 351885067 /nfs/dbraw/zinc/88/50/67/351885067.db2.gz AQOKKTIZJMMJMN-UHFFFAOYSA-N 1 1 185.190 0.842 10 30 ACEEMO N#C[C@]1([C@H]2CCOC2)CCC[NH2+]1 260651206 351885808 /nfs/dbraw/zinc/88/58/08/351885808.db2.gz NDFGYICFNOSCGH-IUCAKERBSA-N 1 1 166.224 0.669 10 30 ACEEMO COCC[C@]1(C#N)CCC[NH2+]1 260755216 351886045 /nfs/dbraw/zinc/88/60/45/351886045.db2.gz XFUYITGBRBJZDS-QMMMGPOBSA-N 1 1 154.213 0.669 10 30 ACEEMO N#C[C@]1([C@@H]2CCOC2)CCC[NH2+]1 260651202 351886055 /nfs/dbraw/zinc/88/60/55/351886055.db2.gz NDFGYICFNOSCGH-BDAKNGLRSA-N 1 1 166.224 0.669 10 30 ACEEMO N#C[C@@]1([C@@H]2CCOC2)CCC[NH2+]1 260651209 351886232 /nfs/dbraw/zinc/88/62/32/351886232.db2.gz NDFGYICFNOSCGH-RKDXNWHRSA-N 1 1 166.224 0.669 10 30 ACEEMO COCC[C@@]1(C#N)CCC[NH2+]1 260755214 351886300 /nfs/dbraw/zinc/88/63/00/351886300.db2.gz XFUYITGBRBJZDS-MRVPVSSYSA-N 1 1 154.213 0.669 10 30 ACEEMO N#C[C@@]1([C@H]2CCOC2)CCC[NH2+]1 260651204 351886342 /nfs/dbraw/zinc/88/63/42/351886342.db2.gz NDFGYICFNOSCGH-DTWKUNHWSA-N 1 1 166.224 0.669 10 30 ACEEMO C[C@H]1COCC[C@]1([NH3+])C#N 260981881 351887317 /nfs/dbraw/zinc/88/73/17/351887317.db2.gz WIUZEUDHYXTPOD-BQBZGAKWSA-N 1 1 140.186 0.264 10 30 ACEEMO C[C@@H]1COCC[C@@]1([NH3+])C#N 260981883 351887482 /nfs/dbraw/zinc/88/74/82/351887482.db2.gz WIUZEUDHYXTPOD-RNFRBKRXSA-N 1 1 140.186 0.264 10 30 ACEEMO N#C[C@]1([NH3+])CC[C@@H]2C[C@@H]21 260933046 351887515 /nfs/dbraw/zinc/88/75/15/351887515.db2.gz MHPKUCZTTCZCME-DSYKOEDSSA-N 1 1 122.171 0.637 10 30 ACEEMO C[C@H]1COCC[C@@]1([NH3+])C#N 260981882 351887546 /nfs/dbraw/zinc/88/75/46/351887546.db2.gz WIUZEUDHYXTPOD-NKWVEPMBSA-N 1 1 140.186 0.264 10 30 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BRAQWLNNDOWITR-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C(C)C[N@@H+]1CCO[C@@H]([C@@H](C)O)C1 335172136 352090526 /nfs/dbraw/zinc/09/05/26/352090526.db2.gz BRAQWLNNDOWITR-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=C(C)C[N@H+]1CCO[C@@H]([C@@H](C)O)C1 335172136 352090528 /nfs/dbraw/zinc/09/05/28/352090528.db2.gz BRAQWLNNDOWITR-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](c2nnc[nH]2)C1 335242145 352092610 /nfs/dbraw/zinc/09/26/10/352092610.db2.gz NVWVSNHGMOZYGC-MRVPVSSYSA-N 1 1 178.239 0.780 10 30 ACEEMO C=CC[N@H+]1CC[C@H](c2nnc[nH]2)C1 335242146 352092859 /nfs/dbraw/zinc/09/28/59/352092859.db2.gz NVWVSNHGMOZYGC-QMMMGPOBSA-N 1 1 178.239 0.780 10 30 ACEEMO C=CC(C)(C)C(=O)N1CC[NH+](C)CC1 335397862 352096717 /nfs/dbraw/zinc/09/67/17/352096717.db2.gz FTDSYVLJUUJOCY-UHFFFAOYSA-N 1 1 196.294 0.973 10 30 ACEEMO CC#CCC[N@H+]1CCNC(=O)CC1 335494099 352100349 /nfs/dbraw/zinc/10/03/49/352100349.db2.gz WBXFJVNXJFEGLJ-UHFFFAOYSA-N 1 1 180.251 0.222 10 30 ACEEMO C=CC[N@H+](C)[C@H]1CCN(C)C1=O 335520029 352100974 /nfs/dbraw/zinc/10/09/74/352100974.db2.gz GLWKMUNKXLIHGE-QMMMGPOBSA-N 1 1 168.240 0.335 10 30 ACEEMO CC#CC[N@@H+]1CC[C@@H](C(=O)NC)C1 335505150 352101021 /nfs/dbraw/zinc/10/10/21/352101021.db2.gz OZQCZZNEDOCDDY-SECBINFHSA-N 1 1 180.251 0.078 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@@H](C(=O)NC)C1 335506232 352101034 /nfs/dbraw/zinc/10/10/34/352101034.db2.gz ZJXBANQEWBRSEV-SECBINFHSA-N 1 1 182.267 0.630 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1CCN(C)C1=O 335520026 352101131 /nfs/dbraw/zinc/10/11/31/352101131.db2.gz GLWKMUNKXLIHGE-MRVPVSSYSA-N 1 1 168.240 0.335 10 30 ACEEMO C=CC[N@H+](C)[C@@H]1CCCNC1=O 335519973 352101187 /nfs/dbraw/zinc/10/11/87/352101187.db2.gz FSSPRWMSXFSMCR-MRVPVSSYSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CC[N@H+](C)[C@H]1CCCNC1=O 335520023 352101245 /nfs/dbraw/zinc/10/12/45/352101245.db2.gz FSSPRWMSXFSMCR-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO CC#CC[N@@H+]1CC[C@H](C(=O)NC)C1 335505151 352101335 /nfs/dbraw/zinc/10/13/35/352101335.db2.gz OZQCZZNEDOCDDY-VIFPVBQESA-N 1 1 180.251 0.078 10 30 ACEEMO C=C(C)C[N@@H+]1CC[C@H](C(=O)NC)C1 335506233 352101458 /nfs/dbraw/zinc/10/14/58/352101458.db2.gz ZJXBANQEWBRSEV-VIFPVBQESA-N 1 1 182.267 0.630 10 30 ACEEMO C[C@H]1C[C@@H](O)C[N@@H+](CC2(C#N)CC2)C1 335587930 352105284 /nfs/dbraw/zinc/10/52/84/352105284.db2.gz BTOAWXORCXADSM-VHSXEESVSA-N 1 1 194.278 0.993 10 30 ACEEMO C[C@H]1C[C@H](O)C[N@@H+](CC2(C#N)CC2)C1 335587929 352105329 /nfs/dbraw/zinc/10/53/29/352105329.db2.gz BTOAWXORCXADSM-UWVGGRQHSA-N 1 1 194.278 0.993 10 30 ACEEMO C[C@@H]1C[C@@H](O)C[N@@H+](CC2(C#N)CC2)C1 335587928 352105551 /nfs/dbraw/zinc/10/55/51/352105551.db2.gz BTOAWXORCXADSM-NXEZZACHSA-N 1 1 194.278 0.993 10 30 ACEEMO N#CC1(C[N@H+]2C[C@@H](O)C3(CC3)C2)CC1 335826690 352114371 /nfs/dbraw/zinc/11/43/71/352114371.db2.gz XSQKCQVPGGPFMU-SECBINFHSA-N 1 1 192.262 0.747 10 30 ACEEMO N#CC1(C[N@@H+]2C[C@@H](O)C3(CC3)C2)CC1 335826690 352114375 /nfs/dbraw/zinc/11/43/75/352114375.db2.gz XSQKCQVPGGPFMU-SECBINFHSA-N 1 1 192.262 0.747 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@@]2(CNC(=O)C2)C1 335835888 352114536 /nfs/dbraw/zinc/11/45/36/352114536.db2.gz IMRLLLFPEZYMRV-LLVKDONJSA-N 1 1 194.278 0.775 10 30 ACEEMO C=C(C)C[N@H+]1CC[C@]2(CNC(=O)C2)C1 335835889 352114980 /nfs/dbraw/zinc/11/49/80/352114980.db2.gz IMRLLLFPEZYMRV-NSHDSACASA-N 1 1 194.278 0.775 10 30 ACEEMO N#CC1(C[N@H+]2C[C@H](O)C3(CC3)C2)CC1 335826691 352115037 /nfs/dbraw/zinc/11/50/37/352115037.db2.gz XSQKCQVPGGPFMU-VIFPVBQESA-N 1 1 192.262 0.747 10 30 ACEEMO N#CC1(C[N@@H+]2C[C@H](O)C3(CC3)C2)CC1 335826691 352115039 /nfs/dbraw/zinc/11/50/39/352115039.db2.gz XSQKCQVPGGPFMU-VIFPVBQESA-N 1 1 192.262 0.747 10 30 ACEEMO C=C(C)C[N@H+]1CCNC(=O)CC1 335916984 352119275 /nfs/dbraw/zinc/11/92/75/352119275.db2.gz CKUSEFCHVNTYMB-UHFFFAOYSA-N 1 1 168.240 0.384 10 30 ACEEMO CC#CCC[N@@H+]1C[C@H]2COC[C@@H](C1)O2 336248306 352132179 /nfs/dbraw/zinc/13/21/79/352132179.db2.gz VBWZGYGZWCTINO-PHIMTYICSA-N 1 1 195.262 0.499 10 30 ACEEMO CC#CC[N@H+]1CC[C@@](O)(C(F)F)C1 336254799 352133323 /nfs/dbraw/zinc/13/33/23/352133323.db2.gz OZNMNBWELYCTAX-VIFPVBQESA-N 1 1 189.205 0.712 10 30 ACEEMO CC#CCC[N@@H+]1CCn2cnnc2C1 336355653 352138183 /nfs/dbraw/zinc/13/81/83/352138183.db2.gz CGEHHRALTJBFFU-UHFFFAOYSA-N 1 1 190.250 0.507 10 30 ACEEMO CC#CCC[N@H+]1CCn2cnnc2C1 336355653 352138186 /nfs/dbraw/zinc/13/81/86/352138186.db2.gz CGEHHRALTJBFFU-UHFFFAOYSA-N 1 1 190.250 0.507 10 30 ACEEMO C=C(C)C[N@H+]1CCN2CCOC[C@@H]2C1 336395446 352140427 /nfs/dbraw/zinc/14/04/27/352140427.db2.gz YODTXSZWGCPYBZ-NSHDSACASA-N 1 1 196.294 0.579 10 30 ACEEMO C=C(C)C[N@H+]1CCN2CCOC[C@H]2C1 336395445 352140550 /nfs/dbraw/zinc/14/05/50/352140550.db2.gz YODTXSZWGCPYBZ-LLVKDONJSA-N 1 1 196.294 0.579 10 30 ACEEMO N#CCNC(=O)C[N@@H+]1CCC12CCC2 336432519 352140985 /nfs/dbraw/zinc/14/09/85/352140985.db2.gz HHKDTEROGSKGQM-UHFFFAOYSA-N 1 1 193.250 0.255 10 30 ACEEMO N#CCNC(=O)C[N@H+]1CCC12CCC2 336432519 352140989 /nfs/dbraw/zinc/14/09/89/352140989.db2.gz HHKDTEROGSKGQM-UHFFFAOYSA-N 1 1 193.250 0.255 10 30 ACEEMO CC#CC[N@@H+]1CCO[C@@]2(CCOC2)C1 336429914 352141345 /nfs/dbraw/zinc/14/13/45/352141345.db2.gz IEVDWAWSNIAQGT-NSHDSACASA-N 1 1 195.262 0.501 10 30 ACEEMO CC#CC[N@H+]1CCO[C@@]2(CCOC2)C1 336429914 352141349 /nfs/dbraw/zinc/14/13/49/352141349.db2.gz IEVDWAWSNIAQGT-NSHDSACASA-N 1 1 195.262 0.501 10 30 ACEEMO CC#CC[N@@H+]1CCO[C@]2(CCOC2)C1 336429913 352141368 /nfs/dbraw/zinc/14/13/68/352141368.db2.gz IEVDWAWSNIAQGT-LLVKDONJSA-N 1 1 195.262 0.501 10 30 ACEEMO CC#CC[N@H+]1CCO[C@]2(CCOC2)C1 336429913 352141370 /nfs/dbraw/zinc/14/13/70/352141370.db2.gz IEVDWAWSNIAQGT-LLVKDONJSA-N 1 1 195.262 0.501 10 30 ACEEMO C=CCNC(=O)N1CCC[N@H+](C)CC1 336550860 352144766 /nfs/dbraw/zinc/14/47/66/352144766.db2.gz PQGSWRRUAIAEPL-UHFFFAOYSA-N 1 1 197.282 0.520 10 30 ACEEMO C=C(C)C[N@@H+]1CCNC(=O)[C@@H]1C 336553808 352146153 /nfs/dbraw/zinc/14/61/53/352146153.db2.gz DSHJFHHAEMNOTA-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C=C(C)C[N@H+]1CCNC(=O)[C@@H]1C 336553808 352146156 /nfs/dbraw/zinc/14/61/56/352146156.db2.gz DSHJFHHAEMNOTA-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C=C(C)C[N@@H+]1CCNC(=O)[C@H]1C 336553807 352146408 /nfs/dbraw/zinc/14/64/08/352146408.db2.gz DSHJFHHAEMNOTA-MRVPVSSYSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CCNC(=O)Cn1c[nH+]cc1C 527643540 352167837 /nfs/dbraw/zinc/16/78/37/352167837.db2.gz RVULULXJHRRAQX-UHFFFAOYSA-N 1 1 179.223 0.494 10 30 ACEEMO C=CCN(C)C(=O)Cn1c[nH+]cc1C 529069276 352181605 /nfs/dbraw/zinc/18/16/05/352181605.db2.gz PKEBGSPOPVSRFU-UHFFFAOYSA-N 1 1 193.250 0.836 10 30 ACEEMO C#CC(C)(C)NCC1C[NH2+]C1 575450393 352209933 /nfs/dbraw/zinc/20/99/33/352209933.db2.gz RAMIWGWBMLJNKV-UHFFFAOYSA-N 1 1 152.241 0.207 10 30 ACEEMO N#C[C@@H]1CC[N@@H+]([C@H]2CCC(=O)C2)C1 575451143 352212344 /nfs/dbraw/zinc/21/23/44/352212344.db2.gz SGEABINGNQSQFH-IUCAKERBSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@@H]1CC[N@H+]([C@H]2CCC(=O)C2)C1 575451143 352212345 /nfs/dbraw/zinc/21/23/45/352212345.db2.gz SGEABINGNQSQFH-IUCAKERBSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@H]1CC[N@@H+]([C@@H]2CCC(=O)C2)C1 575451144 352212571 /nfs/dbraw/zinc/21/25/71/352212571.db2.gz SGEABINGNQSQFH-RKDXNWHRSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@H]1CC[N@H+]([C@@H]2CCC(=O)C2)C1 575451144 352212572 /nfs/dbraw/zinc/21/25/72/352212572.db2.gz SGEABINGNQSQFH-RKDXNWHRSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@H]1CC[N@@H+]([C@H]2CCC(=O)C2)C1 575451141 352212690 /nfs/dbraw/zinc/21/26/90/352212690.db2.gz SGEABINGNQSQFH-BDAKNGLRSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@H]1CC[N@H+]([C@H]2CCC(=O)C2)C1 575451141 352212694 /nfs/dbraw/zinc/21/26/94/352212694.db2.gz SGEABINGNQSQFH-BDAKNGLRSA-N 1 1 178.235 0.953 10 30 ACEEMO N#C[C@@H]1CC[N@H+]([C@@H]2CCC(=O)C2)C1 575451142 352212817 /nfs/dbraw/zinc/21/28/17/352212817.db2.gz SGEABINGNQSQFH-DTWKUNHWSA-N 1 1 178.235 0.953 10 30 ACEEMO C[C@H]1CC[N@@H+]1CC=O 575451386 352214008 /nfs/dbraw/zinc/21/40/08/352214008.db2.gz YCIDWOLRZNUTTQ-LURJTMIESA-N 1 1 113.160 0.280 10 30 ACEEMO C[C@H]1CC[N@H+]1CC=O 575451386 352214011 /nfs/dbraw/zinc/21/40/11/352214011.db2.gz YCIDWOLRZNUTTQ-LURJTMIESA-N 1 1 113.160 0.280 10 30 ACEEMO C[C@@H]1CC[N@@H+]1CC=O 575451387 352214252 /nfs/dbraw/zinc/21/42/52/352214252.db2.gz YCIDWOLRZNUTTQ-ZCFIWIBFSA-N 1 1 113.160 0.280 10 30 ACEEMO C[C@@H]1CC[N@H+]1CC=O 575451387 352214254 /nfs/dbraw/zinc/21/42/54/352214254.db2.gz YCIDWOLRZNUTTQ-ZCFIWIBFSA-N 1 1 113.160 0.280 10 30 ACEEMO O=CC[N@H+]1C[C@@H]2CCC[C@H]21 575451808 352215426 /nfs/dbraw/zinc/21/54/26/352215426.db2.gz IKUXKTZTRMHZIG-JGVFFNPUSA-N 1 1 139.198 0.670 10 30 ACEEMO C[C@@]([NH3+])(C#N)C[C@@H]1CCOC1 575451703 352215435 /nfs/dbraw/zinc/21/54/35/352215435.db2.gz AMXUNRPXJQGLBM-YUMQZZPRSA-N 1 1 154.213 0.654 10 30 ACEEMO C[C@@]([NH3+])(C#N)C[C@H]1CCOC1 575451702 352215490 /nfs/dbraw/zinc/21/54/90/352215490.db2.gz AMXUNRPXJQGLBM-SFYZADRCSA-N 1 1 154.213 0.654 10 30 ACEEMO C[C@]([NH3+])(C#N)C[C@H]1CCOC1 575451698 352215531 /nfs/dbraw/zinc/21/55/31/352215531.db2.gz AMXUNRPXJQGLBM-HTQZYQBOSA-N 1 1 154.213 0.654 10 30 ACEEMO C[C@]([NH3+])(C#N)C[C@@H]1CCOC1 575451701 352215541 /nfs/dbraw/zinc/21/55/41/352215541.db2.gz AMXUNRPXJQGLBM-JGVFFNPUSA-N 1 1 154.213 0.654 10 30 ACEEMO O=CC[N@H+]1C[C@H]2CCC[C@H]21 575451807 352215607 /nfs/dbraw/zinc/21/56/07/352215607.db2.gz IKUXKTZTRMHZIG-HTQZYQBOSA-N 1 1 139.198 0.670 10 30 ACEEMO O=CC[N@H+]1C[C@H]2CCC[C@@H]21 575451810 352216322 /nfs/dbraw/zinc/21/63/22/352216322.db2.gz IKUXKTZTRMHZIG-SFYZADRCSA-N 1 1 139.198 0.670 10 30 ACEEMO O=CC[N@H+]1C[C@@H]2CCC[C@@H]21 575451811 352216453 /nfs/dbraw/zinc/21/64/53/352216453.db2.gz IKUXKTZTRMHZIG-YUMQZZPRSA-N 1 1 139.198 0.670 10 30 ACEEMO CC=CC(=O)[C@@H]1C[NH2+]CC1(F)F 575452054 352216792 /nfs/dbraw/zinc/21/67/92/352216792.db2.gz AURHTGDXKMNOCU-SZKDQXIBSA-N 1 1 175.178 0.986 10 30 ACEEMO CC=CC(=O)[C@H]1C[NH2+]CC1(F)F 575452055 352217030 /nfs/dbraw/zinc/21/70/30/352217030.db2.gz AURHTGDXKMNOCU-YRFDSLTASA-N 1 1 175.178 0.986 10 30 ACEEMO C#CC1CC[NH+](CCN)CC1 575453788 352222081 /nfs/dbraw/zinc/22/20/81/352222081.db2.gz NNWLGYNYPPSLKD-UHFFFAOYSA-N 1 1 152.241 0.290 10 30 ACEEMO O=CC[NH+]1CCC(CF)CC1 575454671 352225338 /nfs/dbraw/zinc/22/53/38/352225338.db2.gz YBYUGHNDXSQUBS-UHFFFAOYSA-N 1 1 159.204 0.867 10 30 ACEEMO CCC1C[NH+](CC=O)C1 575455537 352226936 /nfs/dbraw/zinc/22/69/36/352226936.db2.gz NAXAGGMMTOTPKP-UHFFFAOYSA-N 1 1 127.187 0.527 10 30 ACEEMO C=C(Cl)C[C@@H]([NH3+])c1nc[nH]n1 575458166 352235453 /nfs/dbraw/zinc/23/54/53/352235453.db2.gz VUBXYPFVIVJEKC-RXMQYKEDSA-N 1 1 172.619 0.947 10 30 ACEEMO C=C(Cl)Cn1cnc(C[NH3+])n1 575458126 352235485 /nfs/dbraw/zinc/23/54/85/352235485.db2.gz LSKLRZZXPKVJKI-UHFFFAOYSA-N 1 1 172.619 0.489 10 30 ACEEMO C=C(Cl)C[C@H]([NH3+])c1nc[nH]n1 575458167 352235637 /nfs/dbraw/zinc/23/56/37/352235637.db2.gz VUBXYPFVIVJEKC-YFKPBYRVSA-N 1 1 172.619 0.947 10 30 ACEEMO CC#CCC(=O)[C@H]1C[NH2+]CC1(F)F 575458535 352237038 /nfs/dbraw/zinc/23/70/38/352237038.db2.gz AJPPBWFHPLHFAB-SSDOTTSWSA-N 1 1 187.189 0.824 10 30 ACEEMO CC#CCC(=O)[C@@H]1C[NH2+]CC1(F)F 575458537 352237153 /nfs/dbraw/zinc/23/71/53/352237153.db2.gz AJPPBWFHPLHFAB-ZETCQYMHSA-N 1 1 187.189 0.824 10 30 ACEEMO C#C[C@H](C)OC(=O)C1([NH3+])CC1 575459079 352239037 /nfs/dbraw/zinc/23/90/37/352239037.db2.gz BIMOLDAKLIIGOU-LURJTMIESA-N 1 1 153.181 0.043 10 30 ACEEMO C#C[C@@H](C)OC(=O)C1([NH3+])CC1 575459080 352239321 /nfs/dbraw/zinc/23/93/21/352239321.db2.gz BIMOLDAKLIIGOU-ZCFIWIBFSA-N 1 1 153.181 0.043 10 30 ACEEMO C=C(C[NH3+])CN1CC(C)C1 575462524 352252572 /nfs/dbraw/zinc/25/25/72/352252572.db2.gz GEINOANDCRIWHB-UHFFFAOYSA-N 1 1 140.230 0.453 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](N)C[C@H]1C 575464006 352256748 /nfs/dbraw/zinc/25/67/48/352256748.db2.gz WJCTZAZKTRRRES-BDAKNGLRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](N)C[C@H]1C 575464006 352256749 /nfs/dbraw/zinc/25/67/49/352256749.db2.gz WJCTZAZKTRRRES-BDAKNGLRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@H+]1C[C@@H](N)C[C@@H]1C 575464011 352256836 /nfs/dbraw/zinc/25/68/36/352256836.db2.gz WJCTZAZKTRRRES-IUCAKERBSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H](N)C[C@@H]1C 575464011 352256838 /nfs/dbraw/zinc/25/68/38/352256838.db2.gz WJCTZAZKTRRRES-IUCAKERBSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@H+]1C[C@H](N)C[C@@H]1C 575464010 352256904 /nfs/dbraw/zinc/25/69/04/352256904.db2.gz WJCTZAZKTRRRES-DTWKUNHWSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](N)C[C@@H]1C 575464010 352256905 /nfs/dbraw/zinc/25/69/05/352256905.db2.gz WJCTZAZKTRRRES-DTWKUNHWSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@H+]1C[C@H](N)C[C@H]1C 575464012 352256970 /nfs/dbraw/zinc/25/69/70/352256970.db2.gz WJCTZAZKTRRRES-RKDXNWHRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#CCC[N@@H+]1C[C@H](N)C[C@H]1C 575464012 352256972 /nfs/dbraw/zinc/25/69/72/352256972.db2.gz WJCTZAZKTRRRES-RKDXNWHRSA-N 1 1 152.241 0.431 10 30 ACEEMO C#C[C@H]([NH3+])c1ccsn1 575464571 352259384 /nfs/dbraw/zinc/25/93/84/352259384.db2.gz GWLDXJVEKSOFTN-YFKPBYRVSA-N 1 1 138.195 0.776 10 30 ACEEMO C#C[C@@H]([NH3+])c1ccsn1 575464570 352259399 /nfs/dbraw/zinc/25/93/99/352259399.db2.gz GWLDXJVEKSOFTN-RXMQYKEDSA-N 1 1 138.195 0.776 10 30 ACEEMO C=C(C[NH3+])CN1CC[C@@H]1C 575465556 352263768 /nfs/dbraw/zinc/26/37/68/352263768.db2.gz OPNAJDOHUZFDRN-QMMMGPOBSA-N 1 1 140.230 0.596 10 30 ACEEMO C=C(C[NH3+])CN1CC[C@H]1C 575465555 352263805 /nfs/dbraw/zinc/26/38/05/352263805.db2.gz OPNAJDOHUZFDRN-MRVPVSSYSA-N 1 1 140.230 0.596 10 30 ACEEMO C#CC1CCN(CC2C[NH2+]C2)CC1 575465988 352264929 /nfs/dbraw/zinc/26/49/29/352264929.db2.gz WCMSZVALFYCPLL-UHFFFAOYSA-N 1 1 178.279 0.551 10 30 ACEEMO O=CC[N@H+]1CC[C@H](C(F)F)C1 575466842 352268044 /nfs/dbraw/zinc/26/80/44/352268044.db2.gz DPCRGVCRQJIFOA-LURJTMIESA-N 1 1 163.167 0.772 10 30 ACEEMO O=CC[N@@H+]1CC[C@H](C(F)F)C1 575466842 352268046 /nfs/dbraw/zinc/26/80/46/352268046.db2.gz DPCRGVCRQJIFOA-LURJTMIESA-N 1 1 163.167 0.772 10 30 ACEEMO O=CC[N@H+]1CC[C@@H](C(F)F)C1 575466846 352268377 /nfs/dbraw/zinc/26/83/77/352268377.db2.gz DPCRGVCRQJIFOA-ZCFIWIBFSA-N 1 1 163.167 0.772 10 30 ACEEMO O=CC[N@@H+]1CC[C@@H](C(F)F)C1 575466846 352268380 /nfs/dbraw/zinc/26/83/80/352268380.db2.gz DPCRGVCRQJIFOA-ZCFIWIBFSA-N 1 1 163.167 0.772 10 30 ACEEMO C=C1CN(CC(F)(F)C[NH3+])C1 575466960 352268909 /nfs/dbraw/zinc/26/89/09/352268909.db2.gz XVFLGCICVCIVPA-UHFFFAOYSA-N 1 1 162.183 0.452 10 30 ACEEMO C#CC[NH2+]CC1(C#N)CC1 575468169 352273383 /nfs/dbraw/zinc/27/33/83/352273383.db2.gz HBJNITMQCHVCSD-UHFFFAOYSA-N 1 1 134.182 0.513 10 30 ACEEMO F[C@H]1CC[N@@H+](CCS)C1 575468094 352273401 /nfs/dbraw/zinc/27/34/01/352273401.db2.gz LVKZTNPZJMQPOF-LURJTMIESA-N 1 1 149.234 0.960 10 30 ACEEMO F[C@@H]1CC[N@@H+](CCS)C1 575468095 352273448 /nfs/dbraw/zinc/27/34/48/352273448.db2.gz LVKZTNPZJMQPOF-ZCFIWIBFSA-N 1 1 149.234 0.960 10 30 ACEEMO N#C[C@H]1CC[N@@H+](CCS)C1 575468297 352274123 /nfs/dbraw/zinc/27/41/23/352274123.db2.gz QCOSPRFMHARBQP-SSDOTTSWSA-N 1 1 156.254 0.762 10 30 ACEEMO N#C[C@H]1CC[N@H+](CCS)C1 575468297 352274126 /nfs/dbraw/zinc/27/41/26/352274126.db2.gz QCOSPRFMHARBQP-SSDOTTSWSA-N 1 1 156.254 0.762 10 30 ACEEMO N#C[C@@H]1CC[N@@H+](CCS)C1 575468298 352274408 /nfs/dbraw/zinc/27/44/08/352274408.db2.gz QCOSPRFMHARBQP-ZETCQYMHSA-N 1 1 156.254 0.762 10 30 ACEEMO N#C[C@@H]1CC[N@H+](CCS)C1 575468298 352274410 /nfs/dbraw/zinc/27/44/10/352274410.db2.gz QCOSPRFMHARBQP-ZETCQYMHSA-N 1 1 156.254 0.762 10 30 ACEEMO C=C[C@H](NC)[C@@H]1CCC[N@@H+]1C 575469096 352277745 /nfs/dbraw/zinc/27/77/45/352277745.db2.gz JAGBDKRXENFHRA-IUCAKERBSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@H](NC)[C@@H]1CCC[N@H+]1C 575469096 352277748 /nfs/dbraw/zinc/27/77/48/352277748.db2.gz JAGBDKRXENFHRA-IUCAKERBSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](NC)[C@@H]1CCC[N@@H+]1C 575469094 352278018 /nfs/dbraw/zinc/27/80/18/352278018.db2.gz JAGBDKRXENFHRA-BDAKNGLRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](NC)[C@@H]1CCC[N@H+]1C 575469094 352278021 /nfs/dbraw/zinc/27/80/21/352278021.db2.gz JAGBDKRXENFHRA-BDAKNGLRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](NC)[C@H]1CCC[N@@H+]1C 575469097 352278113 /nfs/dbraw/zinc/27/81/13/352278113.db2.gz JAGBDKRXENFHRA-RKDXNWHRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@@H](NC)[C@H]1CCC[N@H+]1C 575469097 352278114 /nfs/dbraw/zinc/27/81/14/352278114.db2.gz JAGBDKRXENFHRA-RKDXNWHRSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@H](NC)[C@H]1CCC[N@@H+]1C 575469095 352278145 /nfs/dbraw/zinc/27/81/45/352278145.db2.gz JAGBDKRXENFHRA-DTWKUNHWSA-N 1 1 154.257 0.855 10 30 ACEEMO C=C[C@H](NC)[C@H]1CCC[N@H+]1C 575469095 352278149 /nfs/dbraw/zinc/27/81/49/352278149.db2.gz JAGBDKRXENFHRA-DTWKUNHWSA-N 1 1 154.257 0.855 10 30 ACEEMO O=C[C@@H]1CCC[N@H+]([C@H]2CC[C@@H]2O)C1 575469417 352279290 /nfs/dbraw/zinc/27/92/90/352279290.db2.gz WCNCJICPIWOQQY-UTLUCORTSA-N 1 1 183.251 0.421 10 30 ACEEMO O=C[C@@H]1CCC[N@H+]([C@@H]2CC[C@@H]2O)C1 575469414 352279299 /nfs/dbraw/zinc/27/92/99/352279299.db2.gz WCNCJICPIWOQQY-BBBLOLIVSA-N 1 1 183.251 0.421 10 30 ACEEMO O=C[C@@H]1CCC[N@H+]([C@H]2CC[C@H]2O)C1 575469415 352279381 /nfs/dbraw/zinc/27/93/81/352279381.db2.gz WCNCJICPIWOQQY-KXUCPTDWSA-N 1 1 183.251 0.421 10 30 ACEEMO O=C[C@@H]1CCC[N@H+]([C@@H]2CC[C@H]2O)C1 575469416 352279529 /nfs/dbraw/zinc/27/95/29/352279529.db2.gz WCNCJICPIWOQQY-OPRDCNLKSA-N 1 1 183.251 0.421 10 30 ACEEMO C=C1CC[N@H+](C[C@@H]2CNCCS2)C1 575470704 352283988 /nfs/dbraw/zinc/28/39/88/352283988.db2.gz QLNYBEDFIDRBGG-JTQLQIEISA-N 1 1 198.335 0.953 10 30 ACEEMO C=C1CC[N@@H+](C[C@@H]2CNCCS2)C1 575470704 352283989 /nfs/dbraw/zinc/28/39/89/352283989.db2.gz QLNYBEDFIDRBGG-JTQLQIEISA-N 1 1 198.335 0.953 10 30 ACEEMO C=C1CC[N@H+](C[C@H]2CNCCS2)C1 575470705 352284144 /nfs/dbraw/zinc/28/41/44/352284144.db2.gz QLNYBEDFIDRBGG-SNVBAGLBSA-N 1 1 198.335 0.953 10 30 ACEEMO C=C1CC[N@@H+](C[C@H]2CNCCS2)C1 575470705 352284147 /nfs/dbraw/zinc/28/41/47/352284147.db2.gz QLNYBEDFIDRBGG-SNVBAGLBSA-N 1 1 198.335 0.953 10 30 ACEEMO C=C(Cl)C[C@@H]([NH3+])c1cn[nH]n1 575472211 352289417 /nfs/dbraw/zinc/28/94/17/352289417.db2.gz LMEUJAWWNHISRH-RXMQYKEDSA-N 1 1 172.619 0.947 10 30 ACEEMO C=C(Cl)C[C@@H]([NH3+])c1cnn[nH]1 575472211 352289420 /nfs/dbraw/zinc/28/94/20/352289420.db2.gz LMEUJAWWNHISRH-RXMQYKEDSA-N 1 1 172.619 0.947 10 30 ACEEMO C=C(Cl)C[C@H]([NH3+])c1cn[nH]n1 575472212 352289627 /nfs/dbraw/zinc/28/96/27/352289627.db2.gz LMEUJAWWNHISRH-YFKPBYRVSA-N 1 1 172.619 0.947 10 30 ACEEMO C=C(Cl)C[C@H]([NH3+])c1cnn[nH]1 575472212 352289629 /nfs/dbraw/zinc/28/96/29/352289629.db2.gz LMEUJAWWNHISRH-YFKPBYRVSA-N 1 1 172.619 0.947 10 30 ACEEMO C#C[C@@H](NC)[C@@H]1CCC[N@@H+]1C 575478850 352297185 /nfs/dbraw/zinc/29/71/85/352297185.db2.gz HOUDJVHPVWAFAN-BDAKNGLRSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@@H](NC)[C@@H]1CCC[N@H+]1C 575478850 352297188 /nfs/dbraw/zinc/29/71/88/352297188.db2.gz HOUDJVHPVWAFAN-BDAKNGLRSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@H](NC)[C@H]1CCC[N@@H+]1C 575478851 352297278 /nfs/dbraw/zinc/29/72/78/352297278.db2.gz HOUDJVHPVWAFAN-DTWKUNHWSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@H](NC)[C@H]1CCC[N@H+]1C 575478851 352297280 /nfs/dbraw/zinc/29/72/80/352297280.db2.gz HOUDJVHPVWAFAN-DTWKUNHWSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@H](NC)[C@@H]1CCC[N@@H+]1C 575478852 352297368 /nfs/dbraw/zinc/29/73/68/352297368.db2.gz HOUDJVHPVWAFAN-IUCAKERBSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@H](NC)[C@@H]1CCC[N@H+]1C 575478852 352297371 /nfs/dbraw/zinc/29/73/71/352297371.db2.gz HOUDJVHPVWAFAN-IUCAKERBSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@@H](NC)[C@H]1CCC[N@@H+]1C 575478853 352297413 /nfs/dbraw/zinc/29/74/13/352297413.db2.gz HOUDJVHPVWAFAN-RKDXNWHRSA-N 1 1 152.241 0.302 10 30 ACEEMO C#C[C@@H](NC)[C@H]1CCC[N@H+]1C 575478853 352297417 /nfs/dbraw/zinc/29/74/17/352297417.db2.gz HOUDJVHPVWAFAN-RKDXNWHRSA-N 1 1 152.241 0.302 10 30 ACEEMO C#CC(=O)N[C@@H]1C[N@H+](C)C(C)(C)C1 575479000 352298048 /nfs/dbraw/zinc/29/80/48/352298048.db2.gz LGYZBWKSMNWAOC-QMMMGPOBSA-N 1 1 180.251 0.219 10 30 ACEEMO C#CC(=O)N[C@H]1C[N@H+](C)C(C)(C)C1 575478987 352298236 /nfs/dbraw/zinc/29/82/36/352298236.db2.gz LGYZBWKSMNWAOC-MRVPVSSYSA-N 1 1 180.251 0.219 10 30 ACEEMO C=C1CN(C[C@H]2C[C@@H]([NH3+])C2)C1 575479634 352301096 /nfs/dbraw/zinc/30/10/96/352301096.db2.gz PFBKVBRKVZCXIO-DTORHVGOSA-N 1 1 152.241 0.596 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@@H]2COC[C@@H]2C1 575482901 352318565 /nfs/dbraw/zinc/31/85/65/352318565.db2.gz DRGMKMPJSLANDC-BBBLOLIVSA-N 1 1 183.251 0.542 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@H]2COC[C@H]2C1 575482908 352318725 /nfs/dbraw/zinc/31/87/25/352318725.db2.gz DRGMKMPJSLANDC-KXUCPTDWSA-N 1 1 183.251 0.542 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@H]2COC[C@@H]2C1 575482913 352318759 /nfs/dbraw/zinc/31/87/59/352318759.db2.gz DRGMKMPJSLANDC-UTLUCORTSA-N 1 1 183.251 0.542 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@@H]2COC[C@H]2C1 575482910 352318810 /nfs/dbraw/zinc/31/88/10/352318810.db2.gz DRGMKMPJSLANDC-OPRDCNLKSA-N 1 1 183.251 0.542 10 30 ACEEMO C=C1CN(C[C@H]2C[C@H]([NH3+])C2)C1 575483503 352321978 /nfs/dbraw/zinc/32/19/78/352321978.db2.gz PFBKVBRKVZCXIO-KYZUINATSA-N 1 1 152.241 0.596 10 30 ACEEMO O=CC[N@@H+]1CCC[C@H]2COC[C@H]21 575485359 352330322 /nfs/dbraw/zinc/33/03/22/352330322.db2.gz NOYBDJZVNMMHKY-DTWKUNHWSA-N 1 1 169.224 0.296 10 30 ACEEMO O=CC[N@H+]1CCC[C@H]2COC[C@H]21 575485359 352330323 /nfs/dbraw/zinc/33/03/23/352330323.db2.gz NOYBDJZVNMMHKY-DTWKUNHWSA-N 1 1 169.224 0.296 10 30 ACEEMO C[C@H](C=O)[N@@H+]1CCC[C@@H]2COC[C@@H]21 575485170 352330332 /nfs/dbraw/zinc/33/03/32/352330332.db2.gz LCMGMVHZGQCWMZ-BBBLOLIVSA-N 1 1 183.251 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@@H]2COC[C@@H]21 575485170 352330334 /nfs/dbraw/zinc/33/03/34/352330334.db2.gz LCMGMVHZGQCWMZ-BBBLOLIVSA-N 1 1 183.251 0.685 10 30 ACEEMO O=CC[N@@H+]1CCC[C@@H]2COC[C@@H]21 575485358 352330433 /nfs/dbraw/zinc/33/04/33/352330433.db2.gz NOYBDJZVNMMHKY-BDAKNGLRSA-N 1 1 169.224 0.296 10 30 ACEEMO O=CC[N@H+]1CCC[C@@H]2COC[C@@H]21 575485358 352330437 /nfs/dbraw/zinc/33/04/37/352330437.db2.gz NOYBDJZVNMMHKY-BDAKNGLRSA-N 1 1 169.224 0.296 10 30 ACEEMO C[C@H](C=O)[N@@H+]1CCC[C@@H]2COC[C@H]21 575485173 352330556 /nfs/dbraw/zinc/33/05/56/352330556.db2.gz LCMGMVHZGQCWMZ-OPRDCNLKSA-N 1 1 183.251 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@@H]2COC[C@H]21 575485173 352330558 /nfs/dbraw/zinc/33/05/58/352330558.db2.gz LCMGMVHZGQCWMZ-OPRDCNLKSA-N 1 1 183.251 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@H]2COC[C@H]21 575485171 352330621 /nfs/dbraw/zinc/33/06/21/352330621.db2.gz LCMGMVHZGQCWMZ-KXUCPTDWSA-N 1 1 183.251 0.685 10 30 ACEEMO O=CC[N@@H+]1CCC[C@H]2COC[C@@H]21 575485360 352330628 /nfs/dbraw/zinc/33/06/28/352330628.db2.gz NOYBDJZVNMMHKY-IUCAKERBSA-N 1 1 169.224 0.296 10 30 ACEEMO O=CC[N@H+]1CCC[C@H]2COC[C@@H]21 575485360 352330631 /nfs/dbraw/zinc/33/06/31/352330631.db2.gz NOYBDJZVNMMHKY-IUCAKERBSA-N 1 1 169.224 0.296 10 30 ACEEMO C[C@H](C=O)[N@@H+]1CCC[C@H]2COC[C@@H]21 575485176 352330695 /nfs/dbraw/zinc/33/06/95/352330695.db2.gz LCMGMVHZGQCWMZ-UTLUCORTSA-N 1 1 183.251 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@H]2COC[C@@H]21 575485176 352330698 /nfs/dbraw/zinc/33/06/98/352330698.db2.gz LCMGMVHZGQCWMZ-UTLUCORTSA-N 1 1 183.251 0.685 10 30 ACEEMO O=CC[N@@H+]1CCC[C@@H]2COC[C@H]21 575485362 352330807 /nfs/dbraw/zinc/33/08/07/352330807.db2.gz NOYBDJZVNMMHKY-RKDXNWHRSA-N 1 1 169.224 0.296 10 30 ACEEMO O=CC[N@H+]1CCC[C@@H]2COC[C@H]21 575485362 352330809 /nfs/dbraw/zinc/33/08/09/352330809.db2.gz NOYBDJZVNMMHKY-RKDXNWHRSA-N 1 1 169.224 0.296 10 30 ACEEMO CC1C[NH+]([C@@H](C)C=O)C1 575486721 352338066 /nfs/dbraw/zinc/33/80/66/352338066.db2.gz GQPZCKNVBSJMFE-ZETCQYMHSA-N 1 1 127.187 0.526 10 30 ACEEMO CC1C[NH+]([C@H](C)C=O)C1 575486709 352338132 /nfs/dbraw/zinc/33/81/32/352338132.db2.gz GQPZCKNVBSJMFE-SSDOTTSWSA-N 1 1 127.187 0.526 10 30 ACEEMO O=CC[N@H+]1CC[C@@H]2COC[C@@H]2C1 575486936 352339675 /nfs/dbraw/zinc/33/96/75/352339675.db2.gz ZVCQLNDMOBXWFZ-BDAKNGLRSA-N 1 1 169.224 0.154 10 30 ACEEMO O=CC[N@H+]1CC[C@H]2COC[C@@H]2C1 575486939 352339805 /nfs/dbraw/zinc/33/98/05/352339805.db2.gz ZVCQLNDMOBXWFZ-IUCAKERBSA-N 1 1 169.224 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575509866 352456593 /nfs/dbraw/zinc/45/65/93/352456593.db2.gz QEBXYFBSXYWFMR-JGVFFNPUSA-N 1 1 171.240 0.419 10 30 ACEEMO C[C@H](C=O)[N@@H+]1C[C@H]2[C@@H](O)CC[C@H]2C1 575509876 352456620 /nfs/dbraw/zinc/45/66/20/352456620.db2.gz QJAWIMPVXIZONM-RGOKHQFPSA-N 1 1 183.251 0.277 10 30 ACEEMO C[C@H](C=O)N1CC[N@H+](C)[C@H](C)C1 575509890 352456642 /nfs/dbraw/zinc/45/66/42/352456642.db2.gz QMBWFRZVWUMPSQ-RKDXNWHRSA-N 1 1 170.256 0.210 10 30 ACEEMO C[C@H](C=O)N1CC[N@@H+](C)[C@H](C)C1 575509890 352456645 /nfs/dbraw/zinc/45/66/45/352456645.db2.gz QMBWFRZVWUMPSQ-RKDXNWHRSA-N 1 1 170.256 0.210 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@@H](C)[C@@H](O)C1 575509874 352456697 /nfs/dbraw/zinc/45/66/97/352456697.db2.gz QHHOYPJZCUGFNO-VGMNWLOBSA-N 1 1 171.240 0.277 10 30 ACEEMO C[C@H]1CN([C@H](C)C=O)CC[N@@H+]1C 575509888 352456745 /nfs/dbraw/zinc/45/67/45/352456745.db2.gz QMBWFRZVWUMPSQ-DTWKUNHWSA-N 1 1 170.256 0.210 10 30 ACEEMO C[C@H]1CN([C@H](C)C=O)CC[N@H+]1C 575509888 352456752 /nfs/dbraw/zinc/45/67/52/352456752.db2.gz QMBWFRZVWUMPSQ-DTWKUNHWSA-N 1 1 170.256 0.210 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@@H](O)C1(C)C 575509865 352456798 /nfs/dbraw/zinc/45/67/98/352456798.db2.gz QEBXYFBSXYWFMR-HTQZYQBOSA-N 1 1 171.240 0.419 10 30 ACEEMO C[C@H]1C[N@@H+]([C@@H](C)C=O)CCCO1 575510102 352458293 /nfs/dbraw/zinc/45/82/93/352458293.db2.gz VOIDTQMJMAVDOG-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H](C=O)N1CC[N@H+]2CCC[C@@H]2C1 575509965 352457117 /nfs/dbraw/zinc/45/71/17/352457117.db2.gz RQHIUCRKPBMHMC-NXEZZACHSA-N 1 1 182.267 0.354 10 30 ACEEMO C[C@@H](C=O)N1CC[N@H+]2CCC[C@H]2C1 575509966 352457175 /nfs/dbraw/zinc/45/71/75/352457175.db2.gz RQHIUCRKPBMHMC-UWVGGRQHSA-N 1 1 182.267 0.354 10 30 ACEEMO C[C@@H](C=O)N1CC[N@H+]2CCC[C@@H]2C1 575509967 352457248 /nfs/dbraw/zinc/45/72/48/352457248.db2.gz RQHIUCRKPBMHMC-VHSXEESVSA-N 1 1 182.267 0.354 10 30 ACEEMO C[C@H](C=O)N1CC[N@H+]2CCC[C@H]2C1 575509968 352457394 /nfs/dbraw/zinc/45/73/94/352457394.db2.gz RQHIUCRKPBMHMC-ZJUUUORDSA-N 1 1 182.267 0.354 10 30 ACEEMO C[C@@H]([C@@H](N)C#N)[NH+]1C2CCC1CC2 575510063 352457905 /nfs/dbraw/zinc/45/79/05/352457905.db2.gz UIPIZLUGYRSQOQ-NFTFJBJSSA-N 1 1 179.267 0.853 10 30 ACEEMO C[C@H]([C@@H](N)C#N)[NH+]1CCCC1 575510131 352457914 /nfs/dbraw/zinc/45/79/14/352457914.db2.gz WKDOCFUGRGHGMC-SFYZADRCSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@H]([C@H](N)C#N)[NH+]1CCCC1 575510129 352458005 /nfs/dbraw/zinc/45/80/05/352458005.db2.gz WKDOCFUGRGHGMC-HTQZYQBOSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@@H](C=O)[N@@H+]1CCCO[C@H](C)C1 575510101 352458078 /nfs/dbraw/zinc/45/80/78/352458078.db2.gz VOIDTQMJMAVDOG-DTWKUNHWSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CCCO[C@H](C)C1 575510101 352458080 /nfs/dbraw/zinc/45/80/80/352458080.db2.gz VOIDTQMJMAVDOG-DTWKUNHWSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CCC[C@@H](O)C1 575510143 352458090 /nfs/dbraw/zinc/45/80/90/352458090.db2.gz WSHDVPFLYCHIRQ-JGVFFNPUSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H]([C@H](N)C#N)[NH+]1C2CCC1CC2 575510064 352458117 /nfs/dbraw/zinc/45/81/17/352458117.db2.gz UIPIZLUGYRSQOQ-SEZDTBSWSA-N 1 1 179.267 0.853 10 30 ACEEMO C[C@@H]([C@@H](N)C#N)[NH+]1CCCC1 575510132 352458126 /nfs/dbraw/zinc/45/81/26/352458126.db2.gz WKDOCFUGRGHGMC-YUMQZZPRSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@@H]([C@H](N)C#N)[NH+]1C2CCC1CC2 575510062 352458193 /nfs/dbraw/zinc/45/81/93/352458193.db2.gz UIPIZLUGYRSQOQ-AUXWQGHOSA-N 1 1 179.267 0.853 10 30 ACEEMO C[C@H]1C[N@H+]([C@@H](C)C=O)CCCO1 575510102 352458290 /nfs/dbraw/zinc/45/82/90/352458290.db2.gz VOIDTQMJMAVDOG-IUCAKERBSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@@H](O)C1 575510142 352458302 /nfs/dbraw/zinc/45/83/02/352458302.db2.gz WSHDVPFLYCHIRQ-HTQZYQBOSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H]([C@@H](N)C#N)[NH+]1C2CCC1CC2 575510065 352458314 /nfs/dbraw/zinc/45/83/14/352458314.db2.gz UIPIZLUGYRSQOQ-WOOKNIGNSA-N 1 1 179.267 0.853 10 30 ACEEMO C[C@@H]([C@H](N)C#N)[NH+]1CCCC1 575510130 352458318 /nfs/dbraw/zinc/45/83/18/352458318.db2.gz WKDOCFUGRGHGMC-JGVFFNPUSA-N 1 1 153.229 0.322 10 30 ACEEMO C[C@@H]1C[N@H+]([C@H](C)C=O)CCCO1 575510103 352458330 /nfs/dbraw/zinc/45/83/30/352458330.db2.gz VOIDTQMJMAVDOG-RKDXNWHRSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@@H]1C[N@@H+]([C@H](C)C=O)CCCO1 575510103 352458331 /nfs/dbraw/zinc/45/83/31/352458331.db2.gz VOIDTQMJMAVDOG-RKDXNWHRSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CCC[C@H](O)C1 575510145 352458341 /nfs/dbraw/zinc/45/83/41/352458341.db2.gz WSHDVPFLYCHIRQ-YUMQZZPRSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H]1C[N@H+]([C@H](C)C=O)CCCO1 575510100 352458346 /nfs/dbraw/zinc/45/83/46/352458346.db2.gz VOIDTQMJMAVDOG-BDAKNGLRSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H]1C[N@@H+]([C@H](C)C=O)CCCO1 575510100 352458347 /nfs/dbraw/zinc/45/83/47/352458347.db2.gz VOIDTQMJMAVDOG-BDAKNGLRSA-N 1 1 171.240 0.685 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@H](O)C1 575510144 352458352 /nfs/dbraw/zinc/45/83/52/352458352.db2.gz WSHDVPFLYCHIRQ-SFYZADRCSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@@](C)(O)C1 575510235 352458626 /nfs/dbraw/zinc/45/86/26/352458626.db2.gz YKCCTABTTKYXPX-JGVFFNPUSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H]([C@H](N)C#N)[N@@H+]1CC[C@@H]2C[C@@H]2C1 575510168 352458639 /nfs/dbraw/zinc/45/86/39/352458639.db2.gz WZDAMDDPOXPCRG-ZYUZMQFOSA-N 1 1 179.267 0.568 10 30 ACEEMO C[C@H]([C@H](N)C#N)[N@H+]1CC[C@@H]2C[C@@H]2C1 575510168 352458643 /nfs/dbraw/zinc/45/86/43/352458643.db2.gz WZDAMDDPOXPCRG-ZYUZMQFOSA-N 1 1 179.267 0.568 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CCC2(CN(C)C2)C1 575510412 352460415 /nfs/dbraw/zinc/46/04/15/352460415.db2.gz DAECUEGBGOKDFS-VIFPVBQESA-N 1 1 182.267 0.211 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@H](O)[C@H](C)C1 575510211 352458725 /nfs/dbraw/zinc/45/87/25/352458725.db2.gz YBUCHZOTWXIRJU-VGMNWLOBSA-N 1 1 171.240 0.277 10 30 ACEEMO C[C@@H](C=O)[NH+]1CCC1 575510179 352458734 /nfs/dbraw/zinc/45/87/34/352458734.db2.gz XHDJXUVRSXJTJS-LURJTMIESA-N 1 1 113.160 0.280 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@@](C)(O)C1 575510234 352458804 /nfs/dbraw/zinc/45/88/04/352458804.db2.gz YKCCTABTTKYXPX-HTQZYQBOSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@H](C=O)[NH+]1CCC1 575510180 352458820 /nfs/dbraw/zinc/45/88/20/352458820.db2.gz XHDJXUVRSXJTJS-ZCFIWIBFSA-N 1 1 113.160 0.280 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@@H](O)[C@H](C)C1 575510209 352458857 /nfs/dbraw/zinc/45/88/57/352458857.db2.gz YBUCHZOTWXIRJU-HRDYMLBCSA-N 1 1 171.240 0.277 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@](C)(O)C1 575510236 352458931 /nfs/dbraw/zinc/45/89/31/352458931.db2.gz YKCCTABTTKYXPX-SFYZADRCSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[N@@H+]([C@H](C)C=O)CC[C@@H]1O 575510208 352458960 /nfs/dbraw/zinc/45/89/60/352458960.db2.gz YBUCHZOTWXIRJU-HLTSFMKQSA-N 1 1 171.240 0.277 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@](C)(O)C1 575510237 352459015 /nfs/dbraw/zinc/45/90/15/352459015.db2.gz YKCCTABTTKYXPX-YUMQZZPRSA-N 1 1 157.213 0.031 10 30 ACEEMO C[C@@H]1C[N@@H+]([C@H](C)C=O)CC[C@H]1O 575510210 352459087 /nfs/dbraw/zinc/45/90/87/352459087.db2.gz YBUCHZOTWXIRJU-IWSPIJDZSA-N 1 1 171.240 0.277 10 30 ACEEMO C[C@H]([C@H](N)C#N)[N@@H+]1CC[C@H]2C[C@H]2C1 575510167 352459159 /nfs/dbraw/zinc/45/91/59/352459159.db2.gz WZDAMDDPOXPCRG-XFWSIPNHSA-N 1 1 179.267 0.568 10 30 ACEEMO C[C@H]([C@H](N)C#N)[N@H+]1CC[C@H]2C[C@H]2C1 575510167 352459161 /nfs/dbraw/zinc/45/91/61/352459161.db2.gz WZDAMDDPOXPCRG-XFWSIPNHSA-N 1 1 179.267 0.568 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1[C@@H](C)[C@@H](N)C#N 575510292 352459598 /nfs/dbraw/zinc/45/95/98/352459598.db2.gz ZOZXLMMWVCBIMB-KATARQTJSA-N 1 1 181.283 0.956 10 30 ACEEMO C[C@H]1CN([C@H](C)C=O)C[C@@H](C)[N@@H+]1C 575510261 352459749 /nfs/dbraw/zinc/45/97/49/352459749.db2.gz YXCADNUQMYDWPX-KXUCPTDWSA-N 1 1 184.283 0.598 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1[C@H](C)[C@@H](N)C#N 575510293 352459901 /nfs/dbraw/zinc/45/99/01/352459901.db2.gz ZOZXLMMWVCBIMB-RGOKHQFPSA-N 1 1 181.283 0.956 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1[C@@H](C)[C@H](N)C#N 575510295 352459956 /nfs/dbraw/zinc/45/99/56/352459956.db2.gz ZOZXLMMWVCBIMB-XFWSIPNHSA-N 1 1 181.283 0.956 10 30 ACEEMO C[C@H]1C[C@@H](C)C[N@@H+]1[C@H](C)[C@H](N)C#N 575510294 352460026 /nfs/dbraw/zinc/46/00/26/352460026.db2.gz ZOZXLMMWVCBIMB-UTINFBMNSA-N 1 1 181.283 0.956 10 30 ACEEMO C[C@@H](C=O)N1C[C@H](C)[N@@H+](C)[C@H](C)C1 575510260 352460051 /nfs/dbraw/zinc/46/00/51/352460051.db2.gz YXCADNUQMYDWPX-AEJSXWLSSA-N 1 1 184.283 0.598 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC2(CN(C)C2)C1 575510411 352460467 /nfs/dbraw/zinc/46/04/67/352460467.db2.gz DAECUEGBGOKDFS-SECBINFHSA-N 1 1 182.267 0.211 10 30 ACEEMO C[C@H](C=O)N1CCC2(C1)C[NH+](C)C2 575510411 352460469 /nfs/dbraw/zinc/46/04/69/352460469.db2.gz DAECUEGBGOKDFS-SECBINFHSA-N 1 1 182.267 0.211 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@H](O)[C@H]1C 575510671 352461086 /nfs/dbraw/zinc/46/10/86/352461086.db2.gz JIXDPNSXMNUMPM-HLTSFMKQSA-N 1 1 171.240 0.419 10 30 ACEEMO C[C@H](C=O)[N@H+]1CCC[C@@H](O)[C@H]1C 575510673 352461259 /nfs/dbraw/zinc/46/12/59/352461259.db2.gz 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/nfs/dbraw/zinc/60/70/67/352607067.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO C[NH+]1C[C@H]2C[N@@H+](CCS)C[C@H]2C1 575541253 352607068 /nfs/dbraw/zinc/60/70/68/352607068.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO CN1C[C@H]2C[N@H+](CCS)C[C@H]2C1 575541253 352607071 /nfs/dbraw/zinc/60/70/71/352607071.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO CN1C[C@H]2C[N@@H+](CCS)C[C@H]2C1 575541253 352607073 /nfs/dbraw/zinc/60/70/73/352607073.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO C[N@@H+]1C[C@@H]2CN(CCS)C[C@@H]2C1 575541253 352607075 /nfs/dbraw/zinc/60/70/75/352607075.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO C[N@H+]1C[C@@H]2CN(CCS)C[C@@H]2C1 575541253 352607077 /nfs/dbraw/zinc/60/70/77/352607077.db2.gz ARIQEEQXUQJMCC-DTORHVGOSA-N 1 1 186.324 0.410 10 30 ACEEMO CN1C[C@@H]2C[NH+](CCS)C[C@H]2C1 575541256 352607109 /nfs/dbraw/zinc/60/71/09/352607109.db2.gz ARIQEEQXUQJMCC-RKDXNWHRSA-N 1 1 186.324 0.410 10 30 ACEEMO C[NH+]1C[C@@H]2CN(CCS)C[C@H]2C1 575541256 352607112 /nfs/dbraw/zinc/60/71/12/352607112.db2.gz ARIQEEQXUQJMCC-RKDXNWHRSA-N 1 1 186.324 0.410 10 30 ACEEMO C#C[C@H](NC)[C@H]1CCCC[N@@H+]1C 575542991 352612685 /nfs/dbraw/zinc/61/26/85/352612685.db2.gz SQAIACZVXDPRPF-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](NC)[C@H]1CCCC[N@H+]1C 575542991 352612688 /nfs/dbraw/zinc/61/26/88/352612688.db2.gz SQAIACZVXDPRPF-VHSXEESVSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](NC)[C@@H]1CCCC[N@@H+]1C 575542992 352612745 /nfs/dbraw/zinc/61/27/45/352612745.db2.gz SQAIACZVXDPRPF-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](NC)[C@@H]1CCCC[N@H+]1C 575542992 352612747 /nfs/dbraw/zinc/61/27/47/352612747.db2.gz SQAIACZVXDPRPF-ZJUUUORDSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](NC)[C@@H]1CCCC[N@@H+]1C 575542990 352612818 /nfs/dbraw/zinc/61/28/18/352612818.db2.gz SQAIACZVXDPRPF-UWVGGRQHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@H](NC)[C@@H]1CCCC[N@H+]1C 575542990 352612821 /nfs/dbraw/zinc/61/28/21/352612821.db2.gz SQAIACZVXDPRPF-UWVGGRQHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](NC)[C@H]1CCCC[N@@H+]1C 575542989 352612859 /nfs/dbraw/zinc/61/28/59/352612859.db2.gz SQAIACZVXDPRPF-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C#C[C@@H](NC)[C@H]1CCCC[N@H+]1C 575542989 352612860 /nfs/dbraw/zinc/61/28/60/352612860.db2.gz SQAIACZVXDPRPF-NXEZZACHSA-N 1 1 166.268 0.692 10 30 ACEEMO C=C(C[NH3+])CN1CCC1(C)C 575544330 352617479 /nfs/dbraw/zinc/61/74/79/352617479.db2.gz DARKADVGWBNQFI-UHFFFAOYSA-N 1 1 154.257 0.986 10 30 ACEEMO C[C@H]1CC[C@@H](C)[N@@H+]1C[C@@H](N)C#N 575544380 352617814 /nfs/dbraw/zinc/61/78/14/352617814.db2.gz DXLNFBBHQIOQFH-YIZRAAEISA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@H]1CC[C@@H](C)[N@H+]1C[C@@H](N)C#N 575544380 352617817 /nfs/dbraw/zinc/61/78/17/352617817.db2.gz DXLNFBBHQIOQFH-YIZRAAEISA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@@H]1CC[C@@H](C)[NH+]1C[C@@H](N)C#N 575544377 352617902 /nfs/dbraw/zinc/61/79/02/352617902.db2.gz DXLNFBBHQIOQFH-HLTSFMKQSA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@@H]1CC[C@@H](C)[NH+]1C[C@H](N)C#N 575544379 352617956 /nfs/dbraw/zinc/61/79/56/352617956.db2.gz DXLNFBBHQIOQFH-IWSPIJDZSA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@H]1CC[C@@H](C)[N@@H+]1C[C@H](N)C#N 575544378 352618044 /nfs/dbraw/zinc/61/80/44/352618044.db2.gz DXLNFBBHQIOQFH-HRDYMLBCSA-N 1 1 167.256 0.710 10 30 ACEEMO C[C@H]1CC[C@@H](C)[N@H+]1C[C@H](N)C#N 575544378 352618047 /nfs/dbraw/zinc/61/80/47/352618047.db2.gz DXLNFBBHQIOQFH-HRDYMLBCSA-N 1 1 167.256 0.710 10 30 ACEEMO C[N@H+]1CCC[C@@H]1C(=O)C1=COCC1 575544631 352618611 /nfs/dbraw/zinc/61/86/11/352618611.db2.gz HCYQJMVRYXXTGB-SECBINFHSA-N 1 1 181.235 0.954 10 30 ACEEMO C[N@H+]1CCC[C@H]1C(=O)C1=COCC1 575544638 352618669 /nfs/dbraw/zinc/61/86/69/352618669.db2.gz HCYQJMVRYXXTGB-VIFPVBQESA-N 1 1 181.235 0.954 10 30 ACEEMO C#CC(=O)[C@H]1CCC[N@H+]1C 575545127 352620850 /nfs/dbraw/zinc/62/08/50/352620850.db2.gz ILZRTJMJABESOC-SSDOTTSWSA-N 1 1 137.182 0.283 10 30 ACEEMO C#CC(=O)[C@H]1CCC[N@@H+]1C 575545127 352620851 /nfs/dbraw/zinc/62/08/51/352620851.db2.gz ILZRTJMJABESOC-SSDOTTSWSA-N 1 1 137.182 0.283 10 30 ACEEMO C#CC(=O)[C@@H]1CCC[N@H+]1C 575545128 352620895 /nfs/dbraw/zinc/62/08/95/352620895.db2.gz ILZRTJMJABESOC-ZETCQYMHSA-N 1 1 137.182 0.283 10 30 ACEEMO C#CC(=O)[C@@H]1CCC[N@@H+]1C 575545128 352620897 /nfs/dbraw/zinc/62/08/97/352620897.db2.gz ILZRTJMJABESOC-ZETCQYMHSA-N 1 1 137.182 0.283 10 30 ACEEMO C#CCC(=O)[C@@H]1CCC[N@@H+]1C 575545770 352622757 /nfs/dbraw/zinc/62/27/57/352622757.db2.gz MRPRAHQRJXRWLF-QMMMGPOBSA-N 1 1 151.209 0.673 10 30 ACEEMO C#CCC(=O)[C@H]1CCC[N@@H+]1C 575545768 352622942 /nfs/dbraw/zinc/62/29/42/352622942.db2.gz MRPRAHQRJXRWLF-MRVPVSSYSA-N 1 1 151.209 0.673 10 30 ACEEMO C[N@H+]1CCC[C@@H]1C(=O)C1=CCCO1 575547367 352628395 /nfs/dbraw/zinc/62/83/95/352628395.db2.gz YSWUBOCZQDYNAI-MRVPVSSYSA-N 1 1 181.235 0.954 10 30 ACEEMO C[N@H+]1CCC[C@H]1C(=O)C1=CCCO1 575547368 352628409 /nfs/dbraw/zinc/62/84/09/352628409.db2.gz YSWUBOCZQDYNAI-QMMMGPOBSA-N 1 1 181.235 0.954 10 30 ACEEMO C#CC(=O)[C@H]1CCCC[N@H+]1C 575548502 352631294 /nfs/dbraw/zinc/63/12/94/352631294.db2.gz DYHQRPVZPIIOBV-MRVPVSSYSA-N 1 1 151.209 0.673 10 30 ACEEMO C#CC(=O)[C@H]1CCCC[N@@H+]1C 575548502 352631296 /nfs/dbraw/zinc/63/12/96/352631296.db2.gz DYHQRPVZPIIOBV-MRVPVSSYSA-N 1 1 151.209 0.673 10 30 ACEEMO C#CC(=O)[C@@H]1CCCC[N@H+]1C 575548503 352631305 /nfs/dbraw/zinc/63/13/05/352631305.db2.gz DYHQRPVZPIIOBV-QMMMGPOBSA-N 1 1 151.209 0.673 10 30 ACEEMO C#CC(=O)[C@@H]1CCCC[N@@H+]1C 575548503 352631306 /nfs/dbraw/zinc/63/13/06/352631306.db2.gz DYHQRPVZPIIOBV-QMMMGPOBSA-N 1 1 151.209 0.673 10 30 ACEEMO C/C=C/C(=O)[C@H]1C[N@H+](C)CCN1C 575550396 352637950 /nfs/dbraw/zinc/63/79/50/352637950.db2.gz RJEXXDFFBIZBQO-XNPJLODASA-N 1 1 182.267 0.377 10 30 ACEEMO C/C=C/C(=O)[C@H]1C[N@@H+](C)CCN1C 575550396 352637953 /nfs/dbraw/zinc/63/79/53/352637953.db2.gz RJEXXDFFBIZBQO-XNPJLODASA-N 1 1 182.267 0.377 10 30 ACEEMO C/C=C/C(=O)[C@@H]1C[N@H+](C)CCN1C 575550395 352637983 /nfs/dbraw/zinc/63/79/83/352637983.db2.gz RJEXXDFFBIZBQO-MOVJSRMASA-N 1 1 182.267 0.377 10 30 ACEEMO C/C=C/C(=O)[C@@H]1C[N@@H+](C)CCN1C 575550395 352637988 /nfs/dbraw/zinc/63/79/88/352637988.db2.gz RJEXXDFFBIZBQO-MOVJSRMASA-N 1 1 182.267 0.377 10 30 ACEEMO C[C@H]1C[N@@H+](CCS)C[C@@H](C)[C@@H]1O 575551078 352640269 /nfs/dbraw/zinc/64/02/69/352640269.db2.gz NBWADFLUMOTOAQ-BRPSZJMVSA-N 1 1 189.324 0.865 10 30 ACEEMO C[C@]1(C#N)CC[N@H+](C[C@@H]2CO2)C1 575552299 352645032 /nfs/dbraw/zinc/64/50/32/352645032.db2.gz PICRBTNBVRGJNB-RKDXNWHRSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@@]1(C#N)CC[N@H+](C[C@@H]2CO2)C1 575552296 352645101 /nfs/dbraw/zinc/64/51/01/352645101.db2.gz PICRBTNBVRGJNB-BDAKNGLRSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@@]1(C#N)CC[N@@H+](C[C@@H]2CO2)C1 575552296 352645103 /nfs/dbraw/zinc/64/51/03/352645103.db2.gz PICRBTNBVRGJNB-BDAKNGLRSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@]1(C#N)CC[N@H+](C[C@H]2CO2)C1 575552297 352645169 /nfs/dbraw/zinc/64/51/69/352645169.db2.gz PICRBTNBVRGJNB-DTWKUNHWSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@]1(C#N)CC[N@@H+](C[C@H]2CO2)C1 575552297 352645172 /nfs/dbraw/zinc/64/51/72/352645172.db2.gz PICRBTNBVRGJNB-DTWKUNHWSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@@]1(C#N)CC[N@H+](C[C@H]2CO2)C1 575552298 352645178 /nfs/dbraw/zinc/64/51/78/352645178.db2.gz PICRBTNBVRGJNB-IUCAKERBSA-N 1 1 166.224 0.621 10 30 ACEEMO C[C@@]1(C#N)CC[N@@H+](C[C@H]2CO2)C1 575552298 352645181 /nfs/dbraw/zinc/64/51/81/352645181.db2.gz PICRBTNBVRGJNB-IUCAKERBSA-N 1 1 166.224 0.621 10 30 ACEEMO C#CC[N@@H+]1CCNC(=O)CC1(C)C 575554412 352652341 /nfs/dbraw/zinc/65/23/41/352652341.db2.gz BRIGHONIPWTRRH-UHFFFAOYSA-N 1 1 180.251 0.220 10 30 ACEEMO C=CCN1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555843 352657734 /nfs/dbraw/zinc/65/77/34/352657734.db2.gz CUEBMGAJRGXDEX-ZJUUUORDSA-N 1 1 166.268 0.714 10 30 ACEEMO C=CCN1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575555840 352657849 /nfs/dbraw/zinc/65/78/49/352657849.db2.gz CUEBMGAJRGXDEX-UWVGGRQHSA-N 1 1 166.268 0.714 10 30 ACEEMO C=CCN1C[C@@H]2C[NH2+]C[C@]2(C)C1 575555841 352657861 /nfs/dbraw/zinc/65/78/61/352657861.db2.gz CUEBMGAJRGXDEX-VHSXEESVSA-N 1 1 166.268 0.714 10 30 ACEEMO C[C@@H]1COC[C@H]1[N@@H+](C)CCS 575558653 352668927 /nfs/dbraw/zinc/66/89/27/352668927.db2.gz MFOYWMRHIASBKA-HTQZYQBOSA-N 1 1 175.297 0.883 10 30 ACEEMO C[C@@H]1COC[C@@H]1[N@@H+](C)CCS 575558672 352668922 /nfs/dbraw/zinc/66/89/22/352668922.db2.gz MFOYWMRHIASBKA-SFYZADRCSA-N 1 1 175.297 0.883 10 30 ACEEMO C[C@H]1COC[C@H]1[N@@H+](C)CCS 575558664 352669209 /nfs/dbraw/zinc/66/92/09/352669209.db2.gz MFOYWMRHIASBKA-JGVFFNPUSA-N 1 1 175.297 0.883 10 30 ACEEMO C[C@H]1COC[C@@H]1[N@@H+](C)CCS 575558676 352669604 /nfs/dbraw/zinc/66/96/04/352669604.db2.gz MFOYWMRHIASBKA-YUMQZZPRSA-N 1 1 175.297 0.883 10 30 ACEEMO C#CCC[N@@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575559949 352674270 /nfs/dbraw/zinc/67/42/70/352674270.db2.gz ZHWSCDZNGYLPQU-GHMZBOCLSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCCN1C[C@H]2C[NH2+]C[C@]2(C)C1 575559949 352674271 /nfs/dbraw/zinc/67/42/71/352674271.db2.gz ZHWSCDZNGYLPQU-GHMZBOCLSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575559951 352674307 /nfs/dbraw/zinc/67/43/07/352674307.db2.gz ZHWSCDZNGYLPQU-QWRGUYRKSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCCN1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575559951 352674309 /nfs/dbraw/zinc/67/43/09/352674309.db2.gz ZHWSCDZNGYLPQU-QWRGUYRKSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCC[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575559950 352674323 /nfs/dbraw/zinc/67/43/23/352674323.db2.gz ZHWSCDZNGYLPQU-MNOVXSKESA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCCN1C[C@H]2C[NH2+]C[C@@]2(C)C1 575559950 352674326 /nfs/dbraw/zinc/67/43/26/352674326.db2.gz ZHWSCDZNGYLPQU-MNOVXSKESA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575559955 352674513 /nfs/dbraw/zinc/67/45/13/352674513.db2.gz ZHWSCDZNGYLPQU-WDEREUQCSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CCCN1C[C@@H]2C[NH2+]C[C@]2(C)C1 575559955 352674514 /nfs/dbraw/zinc/67/45/14/352674514.db2.gz ZHWSCDZNGYLPQU-WDEREUQCSA-N 1 1 178.279 0.551 10 30 ACEEMO C#CC[NH2+]C1CC(N(C)C)C1 575560707 352677725 /nfs/dbraw/zinc/67/77/25/352677725.db2.gz LMCBGWQSNDHWRC-UHFFFAOYSA-N 1 1 152.241 0.302 10 30 ACEEMO OCC12CC(C[N@H+]1CCS)C2 575563725 352692127 /nfs/dbraw/zinc/69/21/27/352692127.db2.gz RYYRFVPCCNHSHS-UHFFFAOYSA-N 1 1 173.281 0.373 10 30 ACEEMO CC1(C)CC[N@H+]1CC=O 575564822 352698186 /nfs/dbraw/zinc/69/81/86/352698186.db2.gz INDLNGUWQOYGIC-UHFFFAOYSA-N 1 1 127.187 0.670 10 30 ACEEMO C=C(C)C(=O)[C@@H]1C[NH2+]CC1(F)F 575565169 352700041 /nfs/dbraw/zinc/70/00/41/352700041.db2.gz FLEIHTZKUDTWEN-LURJTMIESA-N 1 1 175.178 0.986 10 30 ACEEMO C=CC(=O)[C@H]1C[NH2+]CC1(F)F 575565185 352700099 /nfs/dbraw/zinc/70/00/99/352700099.db2.gz GTYRNAOWSSMODO-RXMQYKEDSA-N 1 1 161.151 0.596 10 30 ACEEMO C=CC(=O)[C@@H]1C[NH2+]CC1(F)F 575565186 352700168 /nfs/dbraw/zinc/70/01/68/352700168.db2.gz GTYRNAOWSSMODO-YFKPBYRVSA-N 1 1 161.151 0.596 10 30 ACEEMO C=C(C)C(=O)[C@H]1C[NH2+]CC1(F)F 575565170 352700197 /nfs/dbraw/zinc/70/01/97/352700197.db2.gz FLEIHTZKUDTWEN-ZCFIWIBFSA-N 1 1 175.178 0.986 10 30 ACEEMO C[C@H]1CC[N@@H+]1[C@H](C)C=O 575565356 352700702 /nfs/dbraw/zinc/70/07/02/352700702.db2.gz OBHVEXDMDMTLGK-NKWVEPMBSA-N 1 1 127.187 0.668 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@H]1C 575565360 352700744 /nfs/dbraw/zinc/70/07/44/352700744.db2.gz OBHVEXDMDMTLGK-RQJHMYQMSA-N 1 1 127.187 0.668 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@@H]1C 575565355 352700873 /nfs/dbraw/zinc/70/08/73/352700873.db2.gz OBHVEXDMDMTLGK-BQBZGAKWSA-N 1 1 127.187 0.668 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@H]1C 575565358 352700931 /nfs/dbraw/zinc/70/09/31/352700931.db2.gz OBHVEXDMDMTLGK-RNFRBKRXSA-N 1 1 127.187 0.668 10 30 ACEEMO C[C@H]1C[N@H+](CC=O)[C@@H]1C 575565721 352702941 /nfs/dbraw/zinc/70/29/41/352702941.db2.gz PRUBGHUNGRMEFT-NKWVEPMBSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@H]1C[N@@H+](CC=O)[C@@H]1C 575565721 352702943 /nfs/dbraw/zinc/70/29/43/352702943.db2.gz PRUBGHUNGRMEFT-NKWVEPMBSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@H]1C[N@H+](CC=O)[C@H]1C 575565720 352702977 /nfs/dbraw/zinc/70/29/77/352702977.db2.gz PRUBGHUNGRMEFT-BQBZGAKWSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@H]1C[N@@H+](CC=O)[C@H]1C 575565720 352702979 /nfs/dbraw/zinc/70/29/79/352702979.db2.gz PRUBGHUNGRMEFT-BQBZGAKWSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@H]1[C@H](C)C[N@@H+]1CC=O 575565723 352703619 /nfs/dbraw/zinc/70/36/19/352703619.db2.gz PRUBGHUNGRMEFT-RQJHMYQMSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@H]1[C@H](C)C[N@H+]1CC=O 575565723 352703623 /nfs/dbraw/zinc/70/36/23/352703623.db2.gz PRUBGHUNGRMEFT-RQJHMYQMSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@@H]1C[N@H+](CC=O)[C@@H]1C 575565722 352703786 /nfs/dbraw/zinc/70/37/86/352703786.db2.gz PRUBGHUNGRMEFT-RNFRBKRXSA-N 1 1 127.187 0.526 10 30 ACEEMO C[C@@H]1C[N@@H+](CC=O)[C@@H]1C 575565722 352703788 /nfs/dbraw/zinc/70/37/88/352703788.db2.gz PRUBGHUNGRMEFT-RNFRBKRXSA-N 1 1 127.187 0.526 10 30 ACEEMO C#CC(=O)[C@H]1C[NH2+]CC1(F)F 575566122 352704877 /nfs/dbraw/zinc/70/48/77/352704877.db2.gz QFGGKLCVUSMUIL-RXMQYKEDSA-N 1 1 159.135 0.043 10 30 ACEEMO C#CC(=O)[C@@H]1C[NH2+]CC1(F)F 575566123 352705053 /nfs/dbraw/zinc/70/50/53/352705053.db2.gz QFGGKLCVUSMUIL-YFKPBYRVSA-N 1 1 159.135 0.043 10 30 ACEEMO C[C@H]1[C@H](C)C[N@H+]1CCC=O 575566313 352706349 /nfs/dbraw/zinc/70/63/49/352706349.db2.gz TVQWKIYQGFDRMX-SFYZADRCSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)[C@@H]1C 575566312 352706444 /nfs/dbraw/zinc/70/64/44/352706444.db2.gz TVQWKIYQGFDRMX-JGVFFNPUSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@H]1C[N@@H+](CCC=O)[C@H]1C 575566314 352706581 /nfs/dbraw/zinc/70/65/81/352706581.db2.gz TVQWKIYQGFDRMX-YUMQZZPRSA-N 1 1 141.214 0.916 10 30 ACEEMO C[C@@H]1C[N@@H+](CCC=O)[C@@H]1C 575566311 352706696 /nfs/dbraw/zinc/70/66/96/352706696.db2.gz TVQWKIYQGFDRMX-HTQZYQBOSA-N 1 1 141.214 0.916 10 30 ACEEMO C#CCC(=O)[C@@H]1C[NH2+]CC1(F)F 575566459 352707060 /nfs/dbraw/zinc/70/70/60/352707060.db2.gz SDTSXYYGDFNDCO-LURJTMIESA-N 1 1 173.162 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/nfs/dbraw/zinc/72/25/25/352722525.db2.gz JIWPLHBCDVINLB-SECBINFHSA-N 1 1 171.240 0.421 10 30 ACEEMO C[C@@H]1CC[N@H+]1CCC=O 575570161 352724570 /nfs/dbraw/zinc/72/45/70/352724570.db2.gz WJZAYLXELJQCGI-SSDOTTSWSA-N 1 1 127.187 0.670 10 30 ACEEMO C[C@H]1CC[N@H+]1CCC=O 575570163 352724714 /nfs/dbraw/zinc/72/47/14/352724714.db2.gz WJZAYLXELJQCGI-ZETCQYMHSA-N 1 1 127.187 0.670 10 30 ACEEMO C=C[C@@H](NN)[C@@H]1CCC[N@@H+]1C 575570243 352724879 /nfs/dbraw/zinc/72/48/79/352724879.db2.gz RFEMDOGBOSCKQW-SFYZADRCSA-N 1 1 155.245 0.099 10 30 ACEEMO C=C[C@H](NN)[C@@H]1CCC[N@@H+]1C 575570245 352724949 /nfs/dbraw/zinc/72/49/49/352724949.db2.gz RFEMDOGBOSCKQW-YUMQZZPRSA-N 1 1 155.245 0.099 10 30 ACEEMO C=C[C@@H](NN)[C@H]1CCC[N@@H+]1C 575570240 352725046 /nfs/dbraw/zinc/72/50/46/352725046.db2.gz RFEMDOGBOSCKQW-HTQZYQBOSA-N 1 1 155.245 0.099 10 30 ACEEMO C=C[C@H](NN)[C@H]1CCC[N@@H+]1C 575570241 352725076 /nfs/dbraw/zinc/72/50/76/352725076.db2.gz RFEMDOGBOSCKQW-JGVFFNPUSA-N 1 1 155.245 0.099 10 30 ACEEMO 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352801049 /nfs/dbraw/zinc/80/10/49/352801049.db2.gz AYXBPBWWEVVLLD-BDAKNGLRSA-N 1 1 187.308 0.885 10 30 ACEEMO SCC[N@H+]1CC[C@H]2COC[C@H]2C1 575585122 352801324 /nfs/dbraw/zinc/80/13/24/352801324.db2.gz AYXBPBWWEVVLLD-DTWKUNHWSA-N 1 1 187.308 0.885 10 30 ACEEMO C=C[C@H](C)[N@@H+]1C[C@@H](N)C[C@H]1C 575587433 352811656 /nfs/dbraw/zinc/81/16/56/352811656.db2.gz DJJLTJUPOIDXSU-YIZRAAEISA-N 1 1 154.257 0.982 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@@H](N)C[C@H]1C 575587433 352811659 /nfs/dbraw/zinc/81/16/59/352811659.db2.gz DJJLTJUPOIDXSU-YIZRAAEISA-N 1 1 154.257 0.982 10 30 ACEEMO C=C[C@H](C)[N@@H+]1C[C@@H](N)C[C@@H]1C 575587430 352811734 /nfs/dbraw/zinc/81/17/34/352811734.db2.gz DJJLTJUPOIDXSU-CIUDSAMLSA-N 1 1 154.257 0.982 10 30 ACEEMO C=C[C@H](C)[N@H+]1C[C@@H](N)C[C@@H]1C 575587430 352811737 /nfs/dbraw/zinc/81/17/37/352811737.db2.gz DJJLTJUPOIDXSU-CIUDSAMLSA-N 1 1 154.257 0.982 10 30 ACEEMO C[N@H+]1C[C@H]2CN(CC=O)C[C@]2(C)C1 575587454 352811810 /nfs/dbraw/zinc/81/18/10/352811810.db2.gz 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139.198 0.668 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H](N)C[C@@H]1C 575590426 352827645 /nfs/dbraw/zinc/82/76/45/352827645.db2.gz PIRPYXIRQOSBPS-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@H](N)C[C@@H]1C 575590426 352827647 /nfs/dbraw/zinc/82/76/47/352827647.db2.gz PIRPYXIRQOSBPS-DTWKUNHWSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@H+]1C[C@@H](N)C[C@@H]1C 575590429 352827673 /nfs/dbraw/zinc/82/76/73/352827673.db2.gz PIRPYXIRQOSBPS-IUCAKERBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@@H](N)C[C@@H]1C 575590429 352827674 /nfs/dbraw/zinc/82/76/74/352827674.db2.gz PIRPYXIRQOSBPS-IUCAKERBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@H+]1C[C@@H](N)C[C@H]1C 575590419 352827762 /nfs/dbraw/zinc/82/77/62/352827762.db2.gz PIRPYXIRQOSBPS-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@@H](N)C[C@H]1C 575590419 352827764 /nfs/dbraw/zinc/82/77/64/352827764.db2.gz PIRPYXIRQOSBPS-BDAKNGLRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@H+]1C[C@H](N)C[C@H]1C 575590433 352827995 /nfs/dbraw/zinc/82/79/95/352827995.db2.gz PIRPYXIRQOSBPS-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO C=C(C)C[N@@H+]1C[C@H](N)C[C@H]1C 575590433 352828000 /nfs/dbraw/zinc/82/80/00/352828000.db2.gz PIRPYXIRQOSBPS-RKDXNWHRSA-N 1 1 154.257 0.984 10 30 ACEEMO O=CCC[N@H+]1CC[C@H]2C[C@H]21 575591338 352832267 /nfs/dbraw/zinc/83/22/67/352832267.db2.gz XOOKLCKYCBHUQQ-JGVFFNPUSA-N 1 1 139.198 0.670 10 30 ACEEMO O=CCC[N@H+]1CC[C@@H]2C[C@@H]21 575591340 352832349 /nfs/dbraw/zinc/83/23/49/352832349.db2.gz XOOKLCKYCBHUQQ-SFYZADRCSA-N 1 1 139.198 0.670 10 30 ACEEMO C/C=C/C(=O)[C@H]1[NH2+]CCO[C@@H]1C 575591890 352834249 /nfs/dbraw/zinc/83/42/49/352834249.db2.gz VRMDLKYKKSQZIT-AOPRFVCJSA-N 1 1 169.224 0.509 10 30 ACEEMO C/C=C/C(=O)[C@@H]1[NH2+]CCO[C@H]1C 575591896 352834261 /nfs/dbraw/zinc/83/42/61/352834261.db2.gz VRMDLKYKKSQZIT-NBUMFNHOSA-N 1 1 169.224 0.509 10 30 ACEEMO C/C=C/C(=O)[C@@H]1[NH2+]CCO[C@@H]1C 575591908 352834505 /nfs/dbraw/zinc/83/45/05/352834505.db2.gz VRMDLKYKKSQZIT-QOQPHZPJSA-N 1 1 169.224 0.509 10 30 ACEEMO C/C=C/C(=O)[C@H]1[NH2+]CCO[C@H]1C 575591874 352834650 /nfs/dbraw/zinc/83/46/50/352834650.db2.gz VRMDLKYKKSQZIT-AHRVOVDLSA-N 1 1 169.224 0.509 10 30 ACEEMO O=CC[N@H+]1CCC12CCC2 575592390 352837312 /nfs/dbraw/zinc/83/73/12/352837312.db2.gz RAJHSRRLPMIMBH-UHFFFAOYSA-N 1 1 139.198 0.814 10 30 ACEEMO C=C(C[NH3+])CN1C[C@H](C)[C@H]1C 575595181 352853432 /nfs/dbraw/zinc/85/34/32/352853432.db2.gz WWDKYGUWWMLKRL-DTWKUNHWSA-N 1 1 154.257 0.842 10 30 ACEEMO C=C(C[NH3+])CN1C[C@@H](C)[C@H]1C 575595183 352853447 /nfs/dbraw/zinc/85/34/47/352853447.db2.gz WWDKYGUWWMLKRL-RKDXNWHRSA-N 1 1 154.257 0.842 10 30 ACEEMO C=C(C[NH3+])CN1C[C@H](C)[C@@H]1C 575595182 352853803 /nfs/dbraw/zinc/85/38/03/352853803.db2.gz WWDKYGUWWMLKRL-IUCAKERBSA-N 1 1 154.257 0.842 10 30 ACEEMO C=C(C[NH3+])CN1C[C@@H](C)[C@@H]1C 575595180 352853964 /nfs/dbraw/zinc/85/39/64/352853964.db2.gz WWDKYGUWWMLKRL-BDAKNGLRSA-N 1 1 154.257 0.842 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@@]2(CCOC2)C1 575595318 352854463 /nfs/dbraw/zinc/85/44/63/352854463.db2.gz BRCJLBDPASSYBM-NXEZZACHSA-N 1 1 183.251 0.686 10 30 ACEEMO C[C@H](C=O)[N@H+]1CC[C@]2(CCOC2)C1 575595321 352854601 /nfs/dbraw/zinc/85/46/01/352854601.db2.gz BRCJLBDPASSYBM-ZJUUUORDSA-N 1 1 183.251 0.686 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@@]2(CCOC2)C1 575595320 352854638 /nfs/dbraw/zinc/85/46/38/352854638.db2.gz BRCJLBDPASSYBM-VHSXEESVSA-N 1 1 183.251 0.686 10 30 ACEEMO C[C@@H](C=O)[N@H+]1CC[C@]2(CCOC2)C1 575595319 352854838 /nfs/dbraw/zinc/85/48/38/352854838.db2.gz BRCJLBDPASSYBM-UWVGGRQHSA-N 1 1 183.251 0.686 10 30 ACEEMO O=CC[N@H+]1CC[C@@]2(CCOC2)C1 575595825 352856574 /nfs/dbraw/zinc/85/65/74/352856574.db2.gz VXUFFKCGZCHNHY-SECBINFHSA-N 1 1 169.224 0.298 10 30 ACEEMO O=CC[N@H+]1CC[C@]2(CCOC2)C1 575595826 352856639 /nfs/dbraw/zinc/85/66/39/352856639.db2.gz VXUFFKCGZCHNHY-VIFPVBQESA-N 1 1 169.224 0.298 10 30 ACEEMO Nc1cc[nH+]c(C#CCn2ccnc2)c1 585145319 352911572 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LFVXHIOZZQVACA-GXSJLCMTSA-N 1 1 192.262 0.747 10 30 ACEEMO N#CC1(C[N@H+]2CC[C@@]3(O)C[C@H]3C2)CC1 595757034 352921627 /nfs/dbraw/zinc/92/16/27/352921627.db2.gz LFVXHIOZZQVACA-GXSJLCMTSA-N 1 1 192.262 0.747 10 30 ACEEMO C[C@H]1C[NH+](CCC#N)C[C@H](C)C1O 595752912 352921635 /nfs/dbraw/zinc/92/16/35/352921635.db2.gz ZDPCQICOORFKEB-IUCAKERBSA-N 1 1 182.267 0.849 10 30 ACEEMO C[C@@]12COC[C@H]1C[N@@H+](CCC#N)C2 595755615 352921695 /nfs/dbraw/zinc/92/16/95/352921695.db2.gz BLWNPNFXTDPZDP-NXEZZACHSA-N 1 1 180.251 0.868 10 30 ACEEMO C[C@@H]1C[NH+](CCC#N)C[C@@H](C)C1O 595752914 352921704 /nfs/dbraw/zinc/92/17/04/352921704.db2.gz ZDPCQICOORFKEB-RKDXNWHRSA-N 1 1 182.267 0.849 10 30 ACEEMO CC#CC[N@H+](C)[C@H]1C[C@@H](C(=O)OC)C1 595848836 352922824 /nfs/dbraw/zinc/92/28/24/352922824.db2.gz RZTJEVZPKFYWMN-AOOOYVTPSA-N 1 1 195.262 0.893 10 30 ACEEMO C[C@H](O)CC[N@H+]1CC[C@@](C)(C#N)C1 595844860 352922885 /nfs/dbraw/zinc/92/28/85/352922885.db2.gz WKZMXWKJRQMDHL-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 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1 197.278 0.481 10 30 ACEEMO CC[N@@H+](CC#CCOC)[C@H]1CCOC1 643400867 352950792 /nfs/dbraw/zinc/95/07/92/352950792.db2.gz IYIXQQCIKUKVNG-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@H+]1CCOC[C@@H]1CCOC 643406200 352951093 /nfs/dbraw/zinc/95/10/93/352951093.db2.gz FSPSNEKGPWAGMO-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@@H+]1CCOC[C@@H]1CCOC 643406200 352951095 /nfs/dbraw/zinc/95/10/95/352951095.db2.gz FSPSNEKGPWAGMO-NSHDSACASA-N 1 1 197.278 0.747 10 30 ACEEMO CC[N@@H+](CC#CCOC)[C@@H]1CCOC1 643400866 352951361 /nfs/dbraw/zinc/95/13/61/352951361.db2.gz IYIXQQCIKUKVNG-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@H+]1CCOC[C@H]1CCOC 643406199 352951384 /nfs/dbraw/zinc/95/13/84/352951384.db2.gz FSPSNEKGPWAGMO-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO CC#CC[N@@H+]1CCOC[C@H]1CCOC 643406199 352951388 /nfs/dbraw/zinc/95/13/88/352951388.db2.gz FSPSNEKGPWAGMO-LLVKDONJSA-N 1 1 197.278 0.747 10 30 ACEEMO C[C@@H](N/C(N)=[NH+]/O)c1nccs1 70734791 371644497 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ACEEMO N#C[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCNC1=O 306507953 375450787 /nfs/dbraw/zinc/45/07/87/375450787.db2.gz ZUNDEGLOCNPVNX-DJLDLDEBSA-N 1 1 193.250 0.157 10 30 ACEEMO N#C[C@@H]1CCC[C@H]1[NH2+][C@H]1CCNC1=O 306507955 375450807 /nfs/dbraw/zinc/45/08/07/375450807.db2.gz ZUNDEGLOCNPVNX-YIZRAAEISA-N 1 1 193.250 0.157 10 30 ACEEMO N#C[C@@H]1CCC[C@@H]1[NH2+][C@@H]1CCNC1=O 306507954 375450981 /nfs/dbraw/zinc/45/09/81/375450981.db2.gz ZUNDEGLOCNPVNX-XHNCKOQMSA-N 1 1 193.250 0.157 10 30 ACEEMO CC[N@H+]1CC[C@@](O)(C(C)(C)C#N)C1 306753484 375458877 /nfs/dbraw/zinc/45/88/77/375458877.db2.gz MFRSBGKBESKTCZ-JTQLQIEISA-N 1 1 182.267 0.993 10 30 ACEEMO CC[N@H+]1CC[C@](O)(C(C)(C)C#N)C1 306753485 375458907 /nfs/dbraw/zinc/45/89/07/375458907.db2.gz MFRSBGKBESKTCZ-SNVBAGLBSA-N 1 1 182.267 0.993 10 30 ACEEMO C=CCC[N@H+]1CC[C@H](N)[C@@H]1C 307583218 375472132 /nfs/dbraw/zinc/47/21/32/375472132.db2.gz XWEOYQOIOVGMAP-IUCAKERBSA-N 1 1 154.257 0.984 10 30 ACEEMO C=CCC[N@@H+]1CC[C@H](N)[C@@H]1C 307583218 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198.291 0.437 10 30 ACEEMO C=C1CCN(C(=O)[C@@H]2CSC[NH2+]2)C1 575470559 375549719 /nfs/dbraw/zinc/54/97/19/375549719.db2.gz KZYJMXHPIVVWND-QMMMGPOBSA-N 1 1 198.291 0.437 10 30 ACEEMO C=CC[N@H+]1CC[C@H](n2ccnn2)C1 585379361 375558203 /nfs/dbraw/zinc/55/82/03/375558203.db2.gz JZCDWRYTFINBEN-VIFPVBQESA-N 1 1 178.239 0.711 10 30 ACEEMO C=CC[N@H+]1CC[C@@H](n2ccnn2)C1 585379353 375558252 /nfs/dbraw/zinc/55/82/52/375558252.db2.gz JZCDWRYTFINBEN-SECBINFHSA-N 1 1 178.239 0.711 10 30 ACEEMO C=CCNC(=O)C[NH+]1CC(C)(C)C1 646581446 375596300 /nfs/dbraw/zinc/59/63/00/375596300.db2.gz LYZQKPWMDMHTPV-UHFFFAOYSA-N 1 1 182.267 0.630 10 30 ACEEMO C=CC[NH2+]Cc1nccnc1OC 648536822 375717821 /nfs/dbraw/zinc/71/78/21/375717821.db2.gz VZYJRQCRKRZPJQ-UHFFFAOYSA-N 1 1 179.223 0.761 10 30 ACEEMO C[C@H](C#N)C(=O)N[C@H]1CCC[N@@H+](C)C1 44824052 409362749 /nfs/dbraw/zinc/36/27/49/409362749.db2.gz SUGCJCYNDQCXNP-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H](C#N)C(=O)N[C@@H]1CCC[N@@H+](C)C1 44824050 409362798 /nfs/dbraw/zinc/36/27/98/409362798.db2.gz SUGCJCYNDQCXNP-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO C=CCNC(=O)CC(F)(F)C[NH3+] 653056416 409363976 /nfs/dbraw/zinc/36/39/76/409363976.db2.gz FOIMHVOPJOSAMV-UHFFFAOYSA-N 1 1 178.182 0.273 10 30 ACEEMO C=CCN(C)C(=O)CC(F)(F)C[NH3+] 653138377 409365517 /nfs/dbraw/zinc/36/55/17/409365517.db2.gz YQRIPQXYDSZRCZ-UHFFFAOYSA-N 1 1 192.209 0.615 10 30 ACEEMO C=CC[N@H+](C)CCCC(=O)N(C)C 653623342 409375528 /nfs/dbraw/zinc/37/55/28/409375528.db2.gz CAYIMISCFJCNSH-UHFFFAOYSA-N 1 1 184.283 0.973 10 30 ACEEMO CC#CCC[N@H+]1CCn2nncc2C1 653793534 409376837 /nfs/dbraw/zinc/37/68/37/409376837.db2.gz CNUYIMHXRRHBEW-UHFFFAOYSA-N 1 1 190.250 0.507 10 30 ACEEMO CC[C@H](CC#N)[NH2+]C[C@@](C)(O)C(C)=O 653756860 409376960 /nfs/dbraw/zinc/37/69/60/409376960.db2.gz VPPBSRSFMVZXKE-NXEZZACHSA-N 1 1 198.266 0.608 10 30 ACEEMO C=CC[N@H+]1CCn2nncc2C1 653794269 409378145 /nfs/dbraw/zinc/37/81/45/409378145.db2.gz NYNXKWIHWNNBHS-UHFFFAOYSA-N 1 1 164.212 0.280 10 30 ACEEMO CC[C@@H](CC#N)[NH2+]C[C@@](C)(O)C(C)=O 653756862 409378175 /nfs/dbraw/zinc/37/81/75/409378175.db2.gz VPPBSRSFMVZXKE-VHSXEESVSA-N 1 1 198.266 0.608 10 30 ACEEMO C=C(C)C[N@H+]1CCn2nncc2C1 653794337 409378339 /nfs/dbraw/zinc/37/83/39/409378339.db2.gz XWNQLDZQECOZBE-UHFFFAOYSA-N 1 1 178.239 0.670 10 30 ACEEMO CC[C@H](CC#N)[NH2+]C[C@](C)(O)C(C)=O 653756863 409378357 /nfs/dbraw/zinc/37/83/57/409378357.db2.gz VPPBSRSFMVZXKE-ZJUUUORDSA-N 1 1 198.266 0.608 10 30 ACEEMO CC[C@@H](CC#N)[NH2+]C[C@](C)(O)C(C)=O 653756861 409378406 /nfs/dbraw/zinc/37/84/06/409378406.db2.gz VPPBSRSFMVZXKE-UWVGGRQHSA-N 1 1 198.266 0.608 10 30 ACEEMO C=CCC[N@H+]1CCn2nncc2C1 653793269 409378515 /nfs/dbraw/zinc/37/85/15/409378515.db2.gz MIJDYVIQESENGU-UHFFFAOYSA-N 1 1 178.239 0.670 10 30 ACEEMO CC#CCNC(=O)C[N@H+]1CC[C@H](C)C1 654971636 409399932 /nfs/dbraw/zinc/39/99/32/409399932.db2.gz HWGQWSQIGMMLKO-JTQLQIEISA-N 1 1 194.278 0.468 10 30 ACEEMO C=CCN(C)C(=O)C[NH+]1CC(C)(C)C1 655009203 409399562 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/nfs/dbraw/zinc/67/02/21/409670221.db2.gz JRVMTERHYJLLIC-UHFFFAOYSA-N 1 1 199.294 0.629 10 30 ACEEMO C=CC[N@H+](CCC)CC(N)=O 307919360 409673088 /nfs/dbraw/zinc/67/30/88/409673088.db2.gz GRWZYRYWBLNDKX-UHFFFAOYSA-N 1 1 156.229 0.370 10 30 ACEEMO CC#CC[N@H+]1CC[C@@H]2COC[C@@H]2C1 662035586 409682050 /nfs/dbraw/zinc/68/20/50/409682050.db2.gz PSLUTJUIUJNBOC-MNOVXSKESA-N 1 1 179.263 0.978 10 30 ACEEMO CC#CC[N@H+]1CC[C@H]2COC[C@@H]2C1 662035587 409680745 /nfs/dbraw/zinc/68/07/45/409680745.db2.gz PSLUTJUIUJNBOC-QWRGUYRKSA-N 1 1 179.263 0.978 10 30 ACEEMO CC#CC[N@H+]1CC[C@H]2COC[C@H]2C1 662035588 409681804 /nfs/dbraw/zinc/68/18/04/409681804.db2.gz PSLUTJUIUJNBOC-WDEREUQCSA-N 1 1 179.263 0.978 10 30 ACEEMO CC#CC[N@H+]1CC[C@@H]2COC[C@H]2C1 662035585 409682255 /nfs/dbraw/zinc/68/22/55/409682255.db2.gz PSLUTJUIUJNBOC-GHMZBOCLSA-N 1 1 179.263 0.978 10 30 ACEEMO CC#CC[N@H+]1CCC2(COC2)C1 662072473 409685832 /nfs/dbraw/zinc/68/58/32/409685832.db2.gz LDUWKHFFMXANHR-UHFFFAOYSA-N 1 1 165.236 0.732 10 30 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/nfs/dbraw/zinc/69/02/40/409690240.db2.gz SYNFUSFVTVGQMW-UHFFFAOYSA-N 1 1 153.225 0.895 10 30 ACEEMO C=C[C@H](CO)[NH2+]Cc1cc(C)ncn1 662168676 409696595 /nfs/dbraw/zinc/69/65/95/409696595.db2.gz QGGOMMSYEQUSEQ-SECBINFHSA-N 1 1 193.250 0.422 10 30 ACEEMO C=CCN(CCC[NH3+])[C@@H](C)COC 662298986 409709637 /nfs/dbraw/zinc/70/96/37/409709637.db2.gz IFDZVYIGTDVPAH-JTQLQIEISA-N 1 1 186.299 0.858 10 30 ACEEMO C=CCN(CCC[NH3+])[C@H](C)COC 662298987 409712983 /nfs/dbraw/zinc/71/29/83/409712983.db2.gz IFDZVYIGTDVPAH-SNVBAGLBSA-N 1 1 186.299 0.858 10 30 ACEEMO C=CCC[N@H+]1CC2CC1(CN)C2 662307190 409715508 /nfs/dbraw/zinc/71/55/08/409715508.db2.gz JFINDUNGULMGLK-UHFFFAOYSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CCC[N@@H+]1CC2CC1(CN)C2 662307190 409715515 /nfs/dbraw/zinc/71/55/15/409715515.db2.gz JFINDUNGULMGLK-UHFFFAOYSA-N 1 1 166.268 0.986 10 30 ACEEMO C=CCC[N@H+]1CC[C@@H](F)[C@H](N)C1 662320444 409716978 /nfs/dbraw/zinc/71/69/78/409716978.db2.gz BBMPLFCWVRLCLM-RKDXNWHRSA-N 1 1 172.247 0.934 10 30 ACEEMO 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/nfs/dbraw/zinc/73/74/15/409737415.db2.gz HYEYLMYOHCOZDE-SECBINFHSA-N 1 1 180.251 0.549 10 30 ACEEMO C=CC[NH+](CC=C)[C@H]1CCCNC1=O 662450309 409737557 /nfs/dbraw/zinc/73/75/57/409737557.db2.gz VRRSNNCIVBNCDA-JTQLQIEISA-N 1 1 194.278 0.939 10 30 ACEEMO C=CC[NH+](CC=C)[C@@H]1CCN(C)C1=O 662450259 409737783 /nfs/dbraw/zinc/73/77/83/409737783.db2.gz CFIPAIJXDAGOBL-SNVBAGLBSA-N 1 1 194.278 0.891 10 30 ACEEMO C=CC[NH+](CC=C)[C@H]1CCNC1=O 662450268 409737866 /nfs/dbraw/zinc/73/78/66/409737866.db2.gz HYEYLMYOHCOZDE-VIFPVBQESA-N 1 1 180.251 0.549 10 30 ACEEMO C=CC[NH+](CC=C)[C@H]1CCN(C)C1=O 662450258 409737929 /nfs/dbraw/zinc/73/79/29/409737929.db2.gz CFIPAIJXDAGOBL-JTQLQIEISA-N 1 1 194.278 0.891 10 30 ACEEMO C=CC[NH+](CC=C)[C@@H]1CCCNC1=O 662450310 409738278 /nfs/dbraw/zinc/73/82/78/409738278.db2.gz VRRSNNCIVBNCDA-SNVBAGLBSA-N 1 1 194.278 0.939 10 30 ACEEMO C=CCCNC(=O)CC(F)(F)C[NH3+] 662628789 409750620 /nfs/dbraw/zinc/75/06/20/409750620.db2.gz ULPHPGRMXAQCKY-UHFFFAOYSA-N 1 1 192.209 0.663 10 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/nfs/dbraw/zinc/78/32/34/409783234.db2.gz CRLDBDJFPGTODS-LLVKDONJSA-N 1 1 199.294 0.772 10 30 ACEEMO C=C(CC)C[N@H+]1CCC[C@](O)(CO)C1 313641077 409783246 /nfs/dbraw/zinc/78/32/46/409783246.db2.gz YYYCHFAXYDOQOO-LLVKDONJSA-N 1 1 199.294 0.772 10 30 ACEEMO C=CCOCC[N@H+](C)[C@H](C)CO 378724697 409799066 /nfs/dbraw/zinc/79/90/66/409799066.db2.gz APYUVDQXEHLSEA-SECBINFHSA-N 1 1 173.256 0.502 10 30 ACEEMO C=CCOCC[N@H+](C)[C@@H](C)CO 378724699 409799581 /nfs/dbraw/zinc/79/95/81/409799581.db2.gz APYUVDQXEHLSEA-VIFPVBQESA-N 1 1 173.256 0.502 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@@H](O)C1 378777801 409801412 /nfs/dbraw/zinc/80/14/12/409801412.db2.gz FYRZGLNPWDBTNX-SECBINFHSA-N 1 1 171.240 0.256 10 30 ACEEMO C=CCOCC[N@@H+]1CC[C@H](O)C1 378777802 409801989 /nfs/dbraw/zinc/80/19/89/409801989.db2.gz FYRZGLNPWDBTNX-VIFPVBQESA-N 1 1 171.240 0.256 10 30 ACEEMO C=C(C)[C@@H](CO)[N@@H+]1CC[C@@H]1COC 378849689 409804312 /nfs/dbraw/zinc/80/43/12/409804312.db2.gz DCIJCPKEDCAHIL-NXEZZACHSA-N 1 1 185.267 0.644 10 30 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/nfs/dbraw/zinc/81/68/87/409816887.db2.gz YNRXAEHTSJQTCP-BDAKNGLRSA-N 1 1 182.267 0.629 10 30 ACEEMO C=CCNC(=O)C[N@@H+]1C[C@H](C)[C@@H]1C 378875237 409817108 /nfs/dbraw/zinc/81/71/08/409817108.db2.gz YNRXAEHTSJQTCP-IUCAKERBSA-N 1 1 182.267 0.629 10 30 ACEEMO C=CCC[N@H+](CCC)CC(N)=O 379325231 409825176 /nfs/dbraw/zinc/82/51/76/409825176.db2.gz BKZPGJJMWXCXMM-UHFFFAOYSA-N 1 1 170.256 0.760 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+](C)C[C@@H](C)O 379335309 409829785 /nfs/dbraw/zinc/82/97/85/409829785.db2.gz OJDAFLKAUUMONC-BDAKNGLRSA-N 1 1 173.256 0.236 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+](C)C[C@@H](C)O 379335311 409830022 /nfs/dbraw/zinc/83/00/22/409830022.db2.gz OJDAFLKAUUMONC-RKDXNWHRSA-N 1 1 173.256 0.236 10 30 ACEEMO C=C(C)[C@@H](CO)[N@H+]1C[C@@H](O)C[C@@H](C)C1 665228543 409851855 /nfs/dbraw/zinc/85/18/55/409851855.db2.gz UABLOTVXJWHXOK-OUAUKWLOSA-N 1 1 199.294 0.626 10 30 ACEEMO C=CCN(C)Cc1noc(C[NH3+])n1 379576587 409852137 /nfs/dbraw/zinc/85/21/37/409852137.db2.gz OIERYSLXNXYPEF-UHFFFAOYSA-N 1 1 182.227 0.146 10 30 ACEEMO CC#CCC[N@@H+]1CCO[C@@H]([C@@H](C)O)C1 665274965 409863778 /nfs/dbraw/zinc/86/37/78/409863778.db2.gz VCJDISSXAHFRDM-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CCC[N@H+]1CCO[C@@H]([C@@H](C)O)C1 665274965 409863782 /nfs/dbraw/zinc/86/37/82/409863782.db2.gz VCJDISSXAHFRDM-GHMZBOCLSA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CCC[N@@H+]1CCO[C@H]([C@@H](C)O)C1 665274966 409863858 /nfs/dbraw/zinc/86/38/58/409863858.db2.gz VCJDISSXAHFRDM-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CCC[N@H+]1CCO[C@H]([C@@H](C)O)C1 665274966 409863865 /nfs/dbraw/zinc/86/38/65/409863865.db2.gz VCJDISSXAHFRDM-MNOVXSKESA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CCC[N@@H+]1CCO[C@@H]([C@H](C)O)C1 665274968 409865343 /nfs/dbraw/zinc/86/53/43/409865343.db2.gz VCJDISSXAHFRDM-WDEREUQCSA-N 1 1 197.278 0.481 10 30 ACEEMO CC#CCC[N@H+]1CCO[C@@H]([C@H](C)O)C1 665274968 409865345 /nfs/dbraw/zinc/86/53/45/409865345.db2.gz VCJDISSXAHFRDM-WDEREUQCSA-N 1 1 197.278 0.481 10 30 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VHUJYLNPAJDFIP-ZCFIWIBFSA-N 1 1 198.247 0.244 10 30 ACEEMO CCCC[N@@H+]1CC[C@@](N)(C#N)C1 259409993 573303197 /nfs/dbraw/zinc/30/31/97/573303197.db2.gz MUCLFZBESIOQHD-SECBINFHSA-N 1 1 167.256 0.713 10 30 ACEEMO CCCC[N@H+]1CC[C@@](N)(C#N)C1 259409993 573303201 /nfs/dbraw/zinc/30/32/01/573303201.db2.gz MUCLFZBESIOQHD-SECBINFHSA-N 1 1 167.256 0.713 10 30 ACEEMO CCCC[N@@H+]1CC[C@](N)(C#N)C1 259409995 573303386 /nfs/dbraw/zinc/30/33/86/573303386.db2.gz MUCLFZBESIOQHD-VIFPVBQESA-N 1 1 167.256 0.713 10 30 ACEEMO CCCC[N@H+]1CC[C@](N)(C#N)C1 259409995 573303394 /nfs/dbraw/zinc/30/33/94/573303394.db2.gz MUCLFZBESIOQHD-VIFPVBQESA-N 1 1 167.256 0.713 10 30 ACEEMO C[N@H+]1CC[C@@H](C(=O)C#N)C1 259081964 573313916 /nfs/dbraw/zinc/31/39/16/573313916.db2.gz FOCVTTMLYCUGLG-ZCFIWIBFSA-N 1 1 138.170 0.031 10 30 ACEEMO C[C@@H](O)CCC[N@@H+](C)CC=O 714669577 573313937 /nfs/dbraw/zinc/31/39/37/573313937.db2.gz LZLJNESNFWYBET-MRVPVSSYSA-N 1 1 159.229 0.278 10 30 ACEEMO C=CC[N@H+]1CCOC[C@H]1CCO 259414579 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1 153.229 0.050 10 30 ACEEMO C[C@@H](C#N)OCCN1CC[C@@H](C[NH3+])C1 308549259 573326735 /nfs/dbraw/zinc/32/67/35/573326735.db2.gz PFMYLVAOBAZBSP-UWVGGRQHSA-N 1 1 197.282 0.196 10 30 ACEEMO CN[C@@H](C#N)[C@@H]1CC[N@@H+](C)C1 259606853 573326962 /nfs/dbraw/zinc/32/69/62/573326962.db2.gz YIDWGQAIPWUZFT-SFYZADRCSA-N 1 1 153.229 0.050 10 30 ACEEMO N#C[C@H]1C[NH2+]CC[C@H]1N1CCCC1 259609128 573329860 /nfs/dbraw/zinc/32/98/60/573329860.db2.gz FTGKIMVPEVFGTI-VHSXEESVSA-N 1 1 179.267 0.584 10 30 ACEEMO C[N@H+](CC=O)CC[C@@H]1CCCO1 714670569 573334238 /nfs/dbraw/zinc/33/42/38/573334238.db2.gz XXKXOXDBZCBEOH-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@H+]1CC[C@H](C(=O)CCS)C1 259086610 573334404 /nfs/dbraw/zinc/33/44/04/573334404.db2.gz ITBQWUOQLUERNP-ZETCQYMHSA-N 1 1 173.281 0.827 10 30 ACEEMO CN(C)C#CC(=O)[C@H]1CCC[N@@H+](C)C1 259088856 573337676 /nfs/dbraw/zinc/33/76/76/573337676.db2.gz GPLQDPBHFOMABW-JTQLQIEISA-N 1 1 194.278 0.420 10 30 ACEEMO Cc1noc(CCC[N@@H+](C)CC=O)n1 714670638 573337853 /nfs/dbraw/zinc/33/78/53/573337853.db2.gz YNRIFHVCUKTIQO-UHFFFAOYSA-N 1 1 197.238 0.441 10 30 ACEEMO Cc1noc(CCC[N@H+](C)CC=O)n1 714670638 573337859 /nfs/dbraw/zinc/33/78/59/573337859.db2.gz YNRIFHVCUKTIQO-UHFFFAOYSA-N 1 1 197.238 0.441 10 30 ACEEMO N#CCCCN1CC[C@H](C[NH3+])C1 50249008 573338188 /nfs/dbraw/zinc/33/81/88/573338188.db2.gz ULSWDSVNTFKYMQ-SECBINFHSA-N 1 1 167.256 0.571 10 30 ACEEMO O=CCc1noc([C@@H]2CCCC[NH2+]2)n1 258005234 573342032 /nfs/dbraw/zinc/34/20/32/573342032.db2.gz MLOHRMJOEYDHFJ-ZETCQYMHSA-N 1 1 195.222 0.626 10 30 ACEEMO CO[C@@H]1CC[N@@H+](CCC[C@@H]2CO2)C1 308352891 573342600 /nfs/dbraw/zinc/34/26/00/573342600.db2.gz ZIABKTINGYENSX-NXEZZACHSA-N 1 1 185.267 0.886 10 30 ACEEMO C#Cc1ccc[nH+]c1N(C)N 209785555 573348462 /nfs/dbraw/zinc/34/84/62/573348462.db2.gz DUIKYIWFOJOVBR-UHFFFAOYSA-N 1 1 147.181 0.373 10 30 ACEEMO C=CCCCCOC(=O)C[NH3+] 39058005 573357950 /nfs/dbraw/zinc/35/79/50/573357950.db2.gz WQPKHFWMUGMRHK-UHFFFAOYSA-N 1 1 157.213 0.845 10 30 ACEEMO COC[C@@H]([NH3+])c1cccc(C#N)c1O 238380077 573361891 /nfs/dbraw/zinc/36/18/91/573361891.db2.gz CMLKQGDGMBUNSS-SECBINFHSA-N 1 1 192.218 0.910 10 30 ACEEMO C[N@@H+]1CCC/C(=N/N)C1 39077569 573366047 /nfs/dbraw/zinc/36/60/47/573366047.db2.gz HEUGDLUTZVCKGY-VURMDHGXSA-N 1 1 127.191 0.027 10 30 ACEEMO C[N@H+]1CCC/C(=N/N)C1 39077569 573366053 /nfs/dbraw/zinc/36/60/53/573366053.db2.gz HEUGDLUTZVCKGY-VURMDHGXSA-N 1 1 127.191 0.027 10 30 ACEEMO CNC(=O)[C@H](C)[NH2+][C@H](C)[C@@H](C)C#N 308369319 573366521 /nfs/dbraw/zinc/36/65/21/573366521.db2.gz PNAJIKHKHGNTGE-RNJXMRFFSA-N 1 1 183.255 0.259 10 30 ACEEMO C#CCCNC(=O)C[N@H+](C)CCC 308369937 573366672 /nfs/dbraw/zinc/36/66/72/573366672.db2.gz PTIDAWXDKJPENQ-UHFFFAOYSA-N 1 1 182.267 0.468 10 30 ACEEMO C=CCN(CC)C(=O)[C@H]1COCC[NH2+]1 133053685 573371099 /nfs/dbraw/zinc/37/10/99/573371099.db2.gz CUHMNPDUSBMJER-SECBINFHSA-N 1 1 198.266 0.009 10 30 ACEEMO C[N@H+]1CC[C@H](C[C@H](F)C=O)C1 258641113 573379391 /nfs/dbraw/zinc/37/93/91/573379391.db2.gz 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573384304 /nfs/dbraw/zinc/38/43/04/573384304.db2.gz XCYJCVKVAJCJJQ-VIFPVBQESA-N 1 1 154.257 0.904 10 30 ACEEMO C=C[C@H]([NH3+])c1cc(C(N)=O)ccc1O 211713264 573386010 /nfs/dbraw/zinc/38/60/10/573386010.db2.gz JMHHLNBFRLJCPR-QMMMGPOBSA-N 1 1 192.218 0.677 10 30 ACEEMO CN(CC#N)CCc1[nH+]ccn1C 126161864 573386154 /nfs/dbraw/zinc/38/61/54/573386154.db2.gz PNAATTRLLYBYEW-UHFFFAOYSA-N 1 1 178.239 0.418 10 30 ACEEMO C=CC[N@@H+](CCO)Cc1cncn1C 129808535 573389106 /nfs/dbraw/zinc/38/91/06/573389106.db2.gz SXKFDKCYBPIYOL-UHFFFAOYSA-N 1 1 195.266 0.400 10 30 ACEEMO C=CC[N@H+](CCO)Cc1cncn1C 129808535 573389110 /nfs/dbraw/zinc/38/91/10/573389110.db2.gz SXKFDKCYBPIYOL-UHFFFAOYSA-N 1 1 195.266 0.400 10 30 ACEEMO Cc1[nH+]cc2n1C[C@@H](C=O)CC2 107160321 573388633 /nfs/dbraw/zinc/38/86/33/573388633.db2.gz WMMNAYOLZCJKDA-QMMMGPOBSA-N 1 1 164.208 0.953 10 30 ACEEMO C#CC[NH2+]Cc1ccnc(N(C)C)n1 308570598 573396449 /nfs/dbraw/zinc/39/64/49/573396449.db2.gz BWAVRXXDKVUBNK-UHFFFAOYSA-N 1 1 190.250 0.265 10 30 ACEEMO 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152.241 0.290 10 30 ACEEMO C=C(CCO)[C@H]1CC[N@H+](C)C1 258335407 573416810 /nfs/dbraw/zinc/41/68/10/573416810.db2.gz XIZWGLJCPKWOBY-VIFPVBQESA-N 1 1 155.241 0.877 10 30 ACEEMO CC[C@@H]1[C@H](O)[C@H](C#N)C[N@@H+]1C 107219699 573419693 /nfs/dbraw/zinc/41/96/93/573419693.db2.gz DGJMRNAVWVORIR-BWZBUEFSSA-N 1 1 154.213 0.211 10 30 ACEEMO CC[C@@H]1[C@H](O)[C@H](C#N)C[N@H+]1C 107219699 573419699 /nfs/dbraw/zinc/41/96/99/573419699.db2.gz DGJMRNAVWVORIR-BWZBUEFSSA-N 1 1 154.213 0.211 10 30 ACEEMO CC[N@H+]1CCC[C@H]1CC#CCO 258336837 573419733 /nfs/dbraw/zinc/41/97/33/573419733.db2.gz XMTILEAJBSWHNX-SNVBAGLBSA-N 1 1 167.252 0.857 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1CC#CCO 258336835 573420425 /nfs/dbraw/zinc/42/04/25/573420425.db2.gz XMTILEAJBSWHNX-JTQLQIEISA-N 1 1 167.252 0.857 10 30 ACEEMO CN[C@H](S)[C@H]1CCC[N@@H+](C)C1 259443869 573420492 /nfs/dbraw/zinc/42/04/92/573420492.db2.gz OPJVBZUKDBRTLM-JGVFFNPUSA-N 1 1 174.313 0.804 10 30 ACEEMO CO[C@@H]1CCC[NH2+][C@@H]1CC#N 238399433 573420710 /nfs/dbraw/zinc/42/07/10/573420710.db2.gz JDBUFGARQRPDQZ-HTQZYQBOSA-N 1 1 154.213 0.667 10 30 ACEEMO C[C@@H]1[C@H](C#N)[C@H](O)C[N@@H+]1C1CC1 107221912 573424228 /nfs/dbraw/zinc/42/42/28/573424228.db2.gz VOSBXFWNRZEKEJ-BWVDBABLSA-N 1 1 166.224 0.354 10 30 ACEEMO C[C@@H]1[C@H](C#N)[C@H](O)C[N@H+]1C1CC1 107221912 573424232 /nfs/dbraw/zinc/42/42/32/573424232.db2.gz VOSBXFWNRZEKEJ-BWVDBABLSA-N 1 1 166.224 0.354 10 30 ACEEMO N#CCC[NH+]1CCC(OCCO)CC1 133686528 573424378 /nfs/dbraw/zinc/42/43/78/573424378.db2.gz NPCGQZXODOJLLL-UHFFFAOYSA-N 1 1 198.266 0.373 10 30 ACEEMO C[C@@H]1[C@H](O)[C@H](C#N)C[N@@H+]1C1CC1 107221922 573424847 /nfs/dbraw/zinc/42/48/47/573424847.db2.gz CLIHGAHRBRDJBA-BHNWBGBOSA-N 1 1 166.224 0.354 10 30 ACEEMO C[C@@H]1[C@H](O)[C@H](C#N)C[N@H+]1C1CC1 107221922 573424850 /nfs/dbraw/zinc/42/48/50/573424850.db2.gz CLIHGAHRBRDJBA-BHNWBGBOSA-N 1 1 166.224 0.354 10 30 ACEEMO CC(C)[C@@H]1[C@@H](O)[C@H](C#N)C[N@H+]1C 107223464 573427839 /nfs/dbraw/zinc/42/78/39/573427839.db2.gz KGSYNUMZQHHPPV-HLTSFMKQSA-N 1 1 168.240 0.457 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](F)C=O)C1 258649726 573427097 /nfs/dbraw/zinc/42/70/97/573427097.db2.gz ZJNDAGULLAZAMP-BQBZGAKWSA-N 1 1 145.177 0.475 10 30 ACEEMO C[N@H+]1CC[C@H]([C@H](F)C=O)C1 258649730 573427210 /nfs/dbraw/zinc/42/72/10/573427210.db2.gz ZJNDAGULLAZAMP-NKWVEPMBSA-N 1 1 145.177 0.475 10 30 ACEEMO C[C@@H]1[C@@H](C#N)[C@H](O)C(C)(C)[N@H+]1C 107223498 573427552 /nfs/dbraw/zinc/42/75/52/573427552.db2.gz WTOQQYYKVXAABW-PRJMDXOYSA-N 1 1 168.240 0.600 10 30 ACEEMO CC(C)[N@H+]1CC[C@@H](C#N)[C@H](O)C1 107223518 573430922 /nfs/dbraw/zinc/43/09/22/573430922.db2.gz MZOCIMAOTNMNOY-DTWKUNHWSA-N 1 1 168.240 0.601 10 30 ACEEMO C[N@H+]1CC[C@H](CC#CC=O)C1 258031384 573430944 /nfs/dbraw/zinc/43/09/44/573430944.db2.gz CBRYSUVHZPDTIA-VIFPVBQESA-N 1 1 151.209 0.531 10 30 ACEEMO CC[C@@H]1[C@@H](O)[C@H](C#N)CC[N@H+]1C 107223475 573434748 /nfs/dbraw/zinc/43/47/48/573434748.db2.gz WVNIQIPASNMYMV-YIZRAAEISA-N 1 1 168.240 0.601 10 30 ACEEMO CN1CC[C@H]([NH+](C)C)[C@@H](C#N)C1 259611249 573446467 /nfs/dbraw/zinc/44/64/67/573446467.db2.gz HDFMXRBYFUKPRF-IUCAKERBSA-N 1 1 167.256 0.392 10 30 ACEEMO C=CCCC[C@H](C)[NH2+][C@@H]1CNC[C@H]1O 393520301 573446482 /nfs/dbraw/zinc/44/64/82/573446482.db2.gz OOWRAVPYMFSIJZ-HBNTYKKESA-N 1 1 198.310 0.654 10 30 ACEEMO C[C@@H]1C[C@](O)(CCC=O)C[N@H+]1C1CC1 308590382 573457304 /nfs/dbraw/zinc/45/73/04/573457304.db2.gz OJUZCLLHGAYRAD-MWLCHTKSSA-N 1 1 197.278 0.953 10 30 ACEEMO N#C[C@@H](CN)[C@@H]1CCC[NH2+]C1 259464160 573467962 /nfs/dbraw/zinc/46/79/62/573467962.db2.gz ANSJZORPYBHFLA-HTQZYQBOSA-N 1 1 153.229 0.084 10 30 ACEEMO N#C[C@H](CN)[C@@H]1CCC[NH2+]C1 259464165 573468438 /nfs/dbraw/zinc/46/84/38/573468438.db2.gz ANSJZORPYBHFLA-SFYZADRCSA-N 1 1 153.229 0.084 10 30 ACEEMO N#C[C@@H](CN)[C@H]1CCC[NH2+]C1 259464162 573468700 /nfs/dbraw/zinc/46/87/00/573468700.db2.gz ANSJZORPYBHFLA-JGVFFNPUSA-N 1 1 153.229 0.084 10 30 ACEEMO CC[C@@H](CC#N)[NH2+]C(C)(C)C(N)=O 40675002 573468779 /nfs/dbraw/zinc/46/87/79/573468779.db2.gz XDZJMYJKWYSGIM-ZETCQYMHSA-N 1 1 183.255 0.532 10 30 ACEEMO [NH3+]CC#CCN1CC=CCC1 717442107 573468819 /nfs/dbraw/zinc/46/88/19/573468819.db2.gz ISRXIUOVHVUUOX-UHFFFAOYSA-N 1 1 150.225 0.210 10 30 ACEEMO CCCC[N@H+]1CC[C@H](NCC#N)C1 258663093 573469057 /nfs/dbraw/zinc/46/90/57/573469057.db2.gz UPVVETCFQGTETP-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO C=C[C@H](COC)N[C@H]1C[C@H](C)[N@H+](C)C1 308583770 573469438 /nfs/dbraw/zinc/46/94/38/573469438.db2.gz HOHKBSHPDQOGRI-AXFHLTTASA-N 1 1 198.310 0.870 10 30 ACEEMO C=C[C@H](COC)N[C@H]1C[C@H](C)[N@@H+](C)C1 308583770 573469442 /nfs/dbraw/zinc/46/94/42/573469442.db2.gz HOHKBSHPDQOGRI-AXFHLTTASA-N 1 1 198.310 0.870 10 30 ACEEMO C=C[C@H](COC)N[C@@H]1C[C@H](C)[N@H+](C)C1 308583772 573469503 /nfs/dbraw/zinc/46/95/03/573469503.db2.gz HOHKBSHPDQOGRI-HBNTYKKESA-N 1 1 198.310 0.870 10 30 ACEEMO C=C[C@H](COC)N[C@@H]1C[C@H](C)[N@@H+](C)C1 308583772 573469507 /nfs/dbraw/zinc/46/95/07/573469507.db2.gz HOHKBSHPDQOGRI-HBNTYKKESA-N 1 1 198.310 0.870 10 30 ACEEMO N#CC[C@H](CO)[NH+]1CCCC1 259465550 573469938 /nfs/dbraw/zinc/46/99/38/573469938.db2.gz APQDXELCZJALKV-MRVPVSSYSA-N 1 1 154.213 0.357 10 30 ACEEMO C=CC[N@H+]1CCCC(=O)NCC1 259463176 573469964 /nfs/dbraw/zinc/46/99/64/573469964.db2.gz QEUXRUWDXYIKHF-UHFFFAOYSA-N 1 1 168.240 0.384 10 30 ACEEMO CCCC[N@H+]1CC[C@@H](NCC#N)C1 258663095 573469977 /nfs/dbraw/zinc/46/99/77/573469977.db2.gz UPVVETCFQGTETP-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO C=C[C@H]([C@@H](C)O)[NH+]1CCOCC1 238409057 573470559 /nfs/dbraw/zinc/47/05/59/573470559.db2.gz ZLOPZHKIMQILBA-RKDXNWHRSA-N 1 1 171.240 0.254 10 30 ACEEMO C[N@H+]1CC[C@H](CCNCC#N)C1 258663600 573470630 /nfs/dbraw/zinc/47/06/30/573470630.db2.gz BAFKELCINXLQME-VIFPVBQESA-N 1 1 167.256 0.441 10 30 ACEEMO C[C@@H]1C(=O)ON=C1C(C)(C)[NH3+] 107285343 573473359 /nfs/dbraw/zinc/47/33/59/573473359.db2.gz NLZSVGVTFJQYEN-BYPYZUCNSA-N 1 1 156.185 0.273 10 30 ACEEMO N#CC[C@@H](CO)[NH+]1CCCC1 259465552 573473772 /nfs/dbraw/zinc/47/37/72/573473772.db2.gz APQDXELCZJALKV-QMMMGPOBSA-N 1 1 154.213 0.357 10 30 ACEEMO C#CCCOc1nc(NN)[nH+]cc1F 236259210 573474872 /nfs/dbraw/zinc/47/48/72/573474872.db2.gz OJCBAMZSSKPPRA-UHFFFAOYSA-N 1 1 196.185 0.303 10 30 ACEEMO C[C@H]1C(=O)ON=C1C(C)(C)[NH3+] 107285342 573474903 /nfs/dbraw/zinc/47/49/03/573474903.db2.gz NLZSVGVTFJQYEN-SCSAIBSYSA-N 1 1 156.185 0.273 10 30 ACEEMO C[C@@H]1C(=O)ON=C1[C@H]1CCCC[NH2+]1 107285387 573475536 /nfs/dbraw/zinc/47/55/36/573475536.db2.gz VZCMYUBISYIXGJ-NKWVEPMBSA-N 1 1 182.223 0.677 10 30 ACEEMO CCO[C@@]1(CC=O)CC[N@@H+](C)C1 257819060 573485372 /nfs/dbraw/zinc/48/53/72/573485372.db2.gz FFKVRFRIOAIOOG-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@H+]1CC[C@@H](NC(=O)CCC#N)C1 258677183 573486132 /nfs/dbraw/zinc/48/61/32/573486132.db2.gz KJPDWRAKXNHXMM-MRVPVSSYSA-N 1 1 181.239 0.110 10 30 ACEEMO C[N@H+]1CC[C@H](NC(=O)CCC#N)C1 258677187 573486182 /nfs/dbraw/zinc/48/61/82/573486182.db2.gz KJPDWRAKXNHXMM-QMMMGPOBSA-N 1 1 181.239 0.110 10 30 ACEEMO C[N@H+]1CC[C@@H](CNC(C)(C)C#N)C1 258676304 573486303 /nfs/dbraw/zinc/48/63/03/573486303.db2.gz BXIUITBDWGSXCM-VIFPVBQESA-N 1 1 181.283 0.830 10 30 ACEEMO C#CC[NH2+]CCN1C[C@@H]2CCC[C@H]2C1 126310461 573486446 /nfs/dbraw/zinc/48/64/46/573486446.db2.gz LLKLRMIPCDVBMJ-RYUDHWBXSA-N 1 1 192.306 0.941 10 30 ACEEMO CCN[C@@]1(C#N)CCC[N@@H+](C)CC1 83419515 573490732 /nfs/dbraw/zinc/49/07/32/573490732.db2.gz SDPGXFNBGSZULK-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO C=CC[N@H+](CCO)[C@@H]1CCC[C@]1(C)O 308601903 573490804 /nfs/dbraw/zinc/49/08/04/573490804.db2.gz VAOXGMOEIBYEJQ-MNOVXSKESA-N 1 1 199.294 0.770 10 30 ACEEMO COC(=O)C#CC[C@@H]1CCC[N@H+]1C 258040226 573491067 /nfs/dbraw/zinc/49/10/67/573491067.db2.gz CMMXFVMVDVSMDE-SECBINFHSA-N 1 1 181.235 0.647 10 30 ACEEMO CN(C)[C@H](CC#N)[C@@H]1CC[N@@H+](C)C1 259474095 573491365 /nfs/dbraw/zinc/49/13/65/573491365.db2.gz KHKFHXLJMQCVIR-NXEZZACHSA-N 1 1 181.283 0.782 10 30 ACEEMO C[N@H+]1CCC[C@@H](NCCC#N)CC1 83417948 573491413 /nfs/dbraw/zinc/49/14/13/573491413.db2.gz PKBIZCJCHKYAQS-SNVBAGLBSA-N 1 1 181.283 0.974 10 30 ACEEMO C=C[C@H](CO)[NH2+]CC(C)(C)C#N 717456519 573494129 /nfs/dbraw/zinc/49/41/29/573494129.db2.gz CNOKUOIEJUIBSD-MRVPVSSYSA-N 1 1 168.240 0.673 10 30 ACEEMO [NH3+][C@H]1CCC2=NOC(=O)C2C1 107304261 573494135 /nfs/dbraw/zinc/49/41/35/573494135.db2.gz ZSTPPPJAKOTEGH-WHFBIAKZSA-N 1 1 154.169 0.027 10 30 ACEEMO [NH3+][C@@H]1CCC2=NOC(=O)C2C1 107304252 573494297 /nfs/dbraw/zinc/49/42/97/573494297.db2.gz ZSTPPPJAKOTEGH-RFZPGFLSSA-N 1 1 154.169 0.027 10 30 ACEEMO N#C[C@@]1([NH3+])CCCOCC1 83426092 573494592 /nfs/dbraw/zinc/49/45/92/573494592.db2.gz FKFKRVSZUUBNJS-SSDOTTSWSA-N 1 1 140.186 0.408 10 30 ACEEMO C[N@H+]1CCC[C@H]([C@@H](N)CC#N)C1 259109808 573500192 /nfs/dbraw/zinc/50/01/92/573500192.db2.gz QWONYVMUNBCFBR-IUCAKERBSA-N 1 1 167.256 0.569 10 30 ACEEMO CC[NH+](CC)Cn1cnc(C#N)n1 308399315 573500313 /nfs/dbraw/zinc/50/03/13/573500313.db2.gz GGWUZZXQTPZYKZ-UHFFFAOYSA-N 1 1 179.227 0.449 10 30 ACEEMO C#CCN(CCC[NH2+]C)CC1CC1 130256348 573500393 /nfs/dbraw/zinc/50/03/93/573500393.db2.gz LBJMGCWNOPURES-UHFFFAOYSA-N 1 1 180.295 0.941 10 30 ACEEMO COC[C@H](C)C[N@@H+](C)CC[C@@H]1CO1 308398034 573500642 /nfs/dbraw/zinc/50/06/42/573500642.db2.gz GOMNCLVAKJWMOP-NXEZZACHSA-N 1 1 187.283 0.990 10 30 ACEEMO C[N@H+]1CCCN2C[C@H](C#N)CC[C@H]2C1 259613257 573500718 /nfs/dbraw/zinc/50/07/18/573500718.db2.gz GUZUPAPXEXIURI-QWRGUYRKSA-N 1 1 193.294 0.926 10 30 ACEEMO C=CCNCC1(C[NH2+]C)CC1 258715635 573508830 /nfs/dbraw/zinc/50/88/30/573508830.db2.gz SWOIIBMPGFLYSI-UHFFFAOYSA-N 1 1 154.257 0.762 10 30 ACEEMO C[C@@H](C#N)NCC[C@@H]1CC[N@@H+](C)C1 258711216 573508845 /nfs/dbraw/zinc/50/88/45/573508845.db2.gz FKWJHGYOAQVTBM-VHSXEESVSA-N 1 1 181.283 0.830 10 30 ACEEMO C=C[C@@H](CO)[NH2+]C[C@@H](C#N)C(C)C 717461524 573509023 /nfs/dbraw/zinc/50/90/23/573509023.db2.gz BDYFQJAIEUSZAX-ZJUUUORDSA-N 1 1 182.267 0.919 10 30 ACEEMO C[C@@H]1O[C@@H]1[C@H]1CC[N@@H+](C)C1 259482666 573509257 /nfs/dbraw/zinc/50/92/57/573509257.db2.gz YHYSTDBKDAZPPS-FXQIFTODSA-N 1 1 141.214 0.725 10 30 ACEEMO CCC[C@H](C(=O)OCC#N)[NH+](C)C 308396149 573509264 /nfs/dbraw/zinc/50/92/64/573509264.db2.gz DGLXKYBHNIZDHR-MRVPVSSYSA-N 1 1 184.239 0.783 10 30 ACEEMO C#CCN(CC)CC[C@@H](C)[NH3+] 130391563 573519274 /nfs/dbraw/zinc/51/92/74/573519274.db2.gz SEFHVFJOCNUJHY-SECBINFHSA-N 1 1 154.257 0.679 10 30 ACEEMO C#CCN(CC)CC[C@H](C)[NH3+] 130391777 573519447 /nfs/dbraw/zinc/51/94/47/573519447.db2.gz SEFHVFJOCNUJHY-VIFPVBQESA-N 1 1 154.257 0.679 10 30 ACEEMO CC(C)[N@@H+]1CC[C@@](N)(C#N)C1 45659067 573531977 /nfs/dbraw/zinc/53/19/77/573531977.db2.gz ASFXZEFZEPEFQW-MRVPVSSYSA-N 1 1 153.229 0.322 10 30 ACEEMO CC(C)[N@H+]1CC[C@@](N)(C#N)C1 45659067 573531985 /nfs/dbraw/zinc/53/19/85/573531985.db2.gz ASFXZEFZEPEFQW-MRVPVSSYSA-N 1 1 153.229 0.322 10 30 ACEEMO C=C[C@@H](CO)[NH2+]Cc1cc(C)n(C)n1 717468660 573532001 /nfs/dbraw/zinc/53/20/01/573532001.db2.gz VGNNSHVQKQOPCL-VIFPVBQESA-N 1 1 195.266 0.365 10 30 ACEEMO CO[C@H](CC=O)[C@@H]1CCC[N@@H+](C)C1 257828610 573532376 /nfs/dbraw/zinc/53/23/76/573532376.db2.gz ILWOILUJSQJBGW-NXEZZACHSA-N 1 1 185.267 0.932 10 30 ACEEMO C#CC[N@H+](CC)C[C@H]1OCC[C@@H]1C[NH3+] 715302134 573536858 /nfs/dbraw/zinc/53/68/58/573536858.db2.gz RHUCKBDVKBFVHL-GHMZBOCLSA-N 1 1 196.294 0.305 10 30 ACEEMO C=C(C)C(=O)[C@@H]1C[N@@H+](C)CCN1C 86640751 573536914 /nfs/dbraw/zinc/53/69/14/573536914.db2.gz VUHNTBVKLRSDIV-VIFPVBQESA-N 1 1 182.267 0.377 10 30 ACEEMO C=C(C)C(=O)[C@@H]1C[N@H+](C)CCN1C 86640751 573536922 /nfs/dbraw/zinc/53/69/22/573536922.db2.gz VUHNTBVKLRSDIV-VIFPVBQESA-N 1 1 182.267 0.377 10 30 ACEEMO C#CC[N@H+](CC)C[C@@H]1OCC[C@@H]1C[NH3+] 715302135 573537012 /nfs/dbraw/zinc/53/70/12/573537012.db2.gz RHUCKBDVKBFVHL-MNOVXSKESA-N 1 1 196.294 0.305 10 30 ACEEMO C#CC[N@H+](C)C[C@@H](C[NH3+])CCC 130318124 573537762 /nfs/dbraw/zinc/53/77/62/573537762.db2.gz VPUTWSCBNPDSTD-SNVBAGLBSA-N 1 1 168.284 0.926 10 30 ACEEMO C#CCN(C)C[C@@H](C[NH3+])CCC 130318124 573537769 /nfs/dbraw/zinc/53/77/69/573537769.db2.gz VPUTWSCBNPDSTD-SNVBAGLBSA-N 1 1 168.284 0.926 10 30 ACEEMO CC[C@H](C#N)[C@H](N)[C@H]1CC[N@@H+](C)C1 259501447 573546229 /nfs/dbraw/zinc/54/62/29/573546229.db2.gz QYGPEEVJUKUZQZ-UTLUCORTSA-N 1 1 181.283 0.815 10 30 ACEEMO C[N@H+]1CC[C@H](CCNC(=O)CC#N)C1 258767587 573546372 /nfs/dbraw/zinc/54/63/72/573546372.db2.gz WNWXXFWLTRVUPM-VIFPVBQESA-N 1 1 195.266 0.358 10 30 ACEEMO CC[C@@H](CO)[NH2+][C@@H]1CCCO[C@@H]1C#N 308626571 573546649 /nfs/dbraw/zinc/54/66/49/573546649.db2.gz WVMPHXFSUPGGMV-IVZWLZJFSA-N 1 1 198.266 0.418 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@H](N)C2(C#N)CCC2)C1 259505644 573549762 /nfs/dbraw/zinc/54/97/62/573549762.db2.gz RDTMZGLJFYOOKK-ZJUUUORDSA-N 1 1 193.294 0.959 10 30 ACEEMO C=C(C)CC[N@H+]1CC[C@](O)(CO)C1 313631402 573549797 /nfs/dbraw/zinc/54/97/97/573549797.db2.gz GZLHADDZILUJST-SNVBAGLBSA-N 1 1 185.267 0.382 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](N)C2(C#N)CCC2)C1 259505643 573549985 /nfs/dbraw/zinc/54/99/85/573549985.db2.gz RDTMZGLJFYOOKK-VHSXEESVSA-N 1 1 193.294 0.959 10 30 ACEEMO C[N@H+]1CC[C@@H]([C@@H](N)C2(C#N)CCC2)C1 259505640 573550058 /nfs/dbraw/zinc/55/00/58/573550058.db2.gz RDTMZGLJFYOOKK-NXEZZACHSA-N 1 1 193.294 0.959 10 30 ACEEMO CC[C@H]1C[C@H](N(C)CC#CC[NH3+])CO1 717478272 573550089 /nfs/dbraw/zinc/55/00/89/573550089.db2.gz LQEOXGAEMMPOBM-QWRGUYRKSA-N 1 1 196.294 0.448 10 30 ACEEMO CC[N@H+]1CCC[C@H]([C@H](C=O)OC)C1 257830245 573555123 /nfs/dbraw/zinc/55/51/23/573555123.db2.gz JEMLNOQTYNMUCF-UWVGGRQHSA-N 1 1 185.267 0.932 10 30 ACEEMO C[N@H+]1CC[C@@]2(C[C@@H]2CC=O)C1 211905757 573555418 /nfs/dbraw/zinc/55/54/18/573555418.db2.gz RWMMZDCGJFNKHN-DTWKUNHWSA-N 1 1 153.225 0.917 10 30 ACEEMO C[N@H+]1CCCC[C@H](C=O)C1 107396626 573560271 /nfs/dbraw/zinc/56/02/71/573560271.db2.gz BTNPYRQHDUDLGR-QMMMGPOBSA-N 1 1 141.214 0.917 10 30 ACEEMO C[N@H+]1CC[C@@H](NC(C)(C)C#N)C1 258776990 573560447 /nfs/dbraw/zinc/56/04/47/573560447.db2.gz KXLKRQBAZGYVBE-MRVPVSSYSA-N 1 1 167.256 0.582 10 30 ACEEMO 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/nfs/dbraw/zinc/75/47/28/573754728.db2.gz LCXVCEQHOGEJQH-KXUCPTDWSA-N 1 1 181.283 0.958 10 30 ACEEMO C[C@H]1CC[C@@H](C)C[N@@H+]1C[C@H](N)C#N 84052457 573754731 /nfs/dbraw/zinc/75/47/31/573754731.db2.gz LCXVCEQHOGEJQH-KXUCPTDWSA-N 1 1 181.283 0.958 10 30 ACEEMO O[C@@H]1CC[N@@H+](C/C=C/CS)C1 87051723 573754975 /nfs/dbraw/zinc/75/49/75/573754975.db2.gz CSMRCQXIQCDEHV-FHKCNRDCSA-N 1 1 173.281 0.539 10 30 ACEEMO C=CC[NH2+]Cc1nccc(N)n1 258912007 573755070 /nfs/dbraw/zinc/75/50/70/573755070.db2.gz HRSQREQRIRJACP-UHFFFAOYSA-N 1 1 164.212 0.334 10 30 ACEEMO O[C@@H]1CC[N@@H+](CCCCS)C1 87051591 573755859 /nfs/dbraw/zinc/75/58/59/573755859.db2.gz CQQVYXRMOBUYTQ-MRVPVSSYSA-N 1 1 175.297 0.763 10 30 ACEEMO C[C@H]1C[N@@H+](CCCS)CCN1C 87051095 573755872 /nfs/dbraw/zinc/75/58/72/573755872.db2.gz KICMVZSNXNBMBW-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@H]1CN(CCCS)CC[N@@H+]1C 87051095 573755880 /nfs/dbraw/zinc/75/58/80/573755880.db2.gz KICMVZSNXNBMBW-VIFPVBQESA-N 1 1 188.340 0.942 10 30 ACEEMO 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YUDSCDSFGJWUTR-VIFPVBQESA-N 1 1 188.340 0.800 10 30 ACEEMO CN1CC[C@H](C[N@H+](C)CCS)C1 87052016 573755493 /nfs/dbraw/zinc/75/54/93/573755493.db2.gz YUDSCDSFGJWUTR-VIFPVBQESA-N 1 1 188.340 0.800 10 30 ACEEMO CN1CC[C@H](C[N@@H+](C)CCS)C1 87052016 573755496 /nfs/dbraw/zinc/75/54/96/573755496.db2.gz YUDSCDSFGJWUTR-VIFPVBQESA-N 1 1 188.340 0.800 10 30 ACEEMO CN(CCS)C[C@H]1CC[N@H+](C)C1 87052016 573755502 /nfs/dbraw/zinc/75/55/02/573755502.db2.gz YUDSCDSFGJWUTR-VIFPVBQESA-N 1 1 188.340 0.800 10 30 ACEEMO CN(CCS)C[C@H]1CC[N@@H+](C)C1 87052016 573755507 /nfs/dbraw/zinc/75/55/07/573755507.db2.gz YUDSCDSFGJWUTR-VIFPVBQESA-N 1 1 188.340 0.800 10 30 ACEEMO C[N@H+]1CC[C@@H](C[NH2+]CCCS)C1 258920138 573755555 /nfs/dbraw/zinc/75/55/55/573755555.db2.gz QIGCXJSOCWVMAL-VIFPVBQESA-N 1 1 188.340 0.848 10 30 ACEEMO CN1CC[C@@H](C[NH2+]CCCS)C1 258920138 573755560 /nfs/dbraw/zinc/75/55/60/573755560.db2.gz QIGCXJSOCWVMAL-VIFPVBQESA-N 1 1 188.340 0.848 10 30 ACEEMO C[C@H](O)C[N@@H+](C)CCS 87050568 573755570 /nfs/dbraw/zinc/75/55/70/573755570.db2.gz NELWUMBUEFTLRY-LURJTMIESA-N 1 1 149.259 0.229 10 30 ACEEMO CN1CC[N@@H+](CCS)CC1(C)C 87052735 573756010 /nfs/dbraw/zinc/75/60/10/573756010.db2.gz QELJDPMCRDTBKJ-UHFFFAOYSA-N 1 1 188.340 0.942 10 30 ACEEMO C[C@H]1CC[C@@H](C)C[N@@H+]1C/C(N)=N/O 84050850 573756265 /nfs/dbraw/zinc/75/62/65/573756265.db2.gz XDQDMAMCVQCUMY-SFYZADRCSA-N 1 1 185.271 0.853 10 30 ACEEMO C=C(CO)CCN1CC[NH+](C)CC1 258120268 573756660 /nfs/dbraw/zinc/75/66/60/573756660.db2.gz ZXBQARFYPGIWTQ-UHFFFAOYSA-N 1 1 184.283 0.172 10 30 ACEEMO C[C@@H](O)C[N@@H+](C)CCCS 87050539 573756734 /nfs/dbraw/zinc/75/67/34/573756734.db2.gz KAGBHOWMUCTWSU-SSDOTTSWSA-N 1 1 163.286 0.619 10 30 ACEEMO C[C@@H]1C[N@@H+](CCS)CCN1C 87051115 573756815 /nfs/dbraw/zinc/75/68/15/573756815.db2.gz GMKZTXKSSSHSNZ-MRVPVSSYSA-N 1 1 174.313 0.552 10 30 ACEEMO CC[N@@H+](C)CCOCCS 87056747 573757008 /nfs/dbraw/zinc/75/70/08/573757008.db2.gz LKQRLRCXNPTEBO-UHFFFAOYSA-N 1 1 163.286 0.885 10 30 ACEEMO 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KAPPDBYGUFHWGM-SECBINFHSA-N 1 1 190.250 0.256 10 30 ACEEMO N#Cc1ccc(NC[C@@H](N)C[NH3+])cc1 258935103 573773810 /nfs/dbraw/zinc/77/38/10/573773810.db2.gz KAPPDBYGUFHWGM-VIFPVBQESA-N 1 1 190.250 0.256 10 30 ACEEMO C[C@]([NH3+])(CO)c1cccc(C#N)c1O 238511152 573773880 /nfs/dbraw/zinc/77/38/80/573773880.db2.gz VYKNLCKDIZBAQV-JTQLQIEISA-N 1 1 192.218 0.430 10 30 ACEEMO CN1CC[C@@H]([N@@H+](C)CCCS)C1 258938872 573782551 /nfs/dbraw/zinc/78/25/51/573782551.db2.gz SQIAFEXBYMIXFC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CN(CCCS)[C@@H]1CC[N@H+](C)C1 258938872 573782561 /nfs/dbraw/zinc/78/25/61/573782561.db2.gz SQIAFEXBYMIXFC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO CN(CCCS)[C@@H]1CC[N@@H+](C)C1 258938872 573782567 /nfs/dbraw/zinc/78/25/67/573782567.db2.gz SQIAFEXBYMIXFC-SECBINFHSA-N 1 1 188.340 0.942 10 30 ACEEMO C#C[C@@]1(O)CC[N@H+](CCCOC)C1 308431592 573784528 /nfs/dbraw/zinc/78/45/28/573784528.db2.gz UDKPTBWCBZEOJL-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO C#CC[NH2+]Cc1ccncc1[N+](=O)[O-] 308741632 573784399 /nfs/dbraw/zinc/78/43/99/573784399.db2.gz PDZSUQURRAWMEI-UHFFFAOYSA-N 1 1 191.190 0.713 10 30 ACEEMO Cc1ncccc1C(NC1CC1)=[NH+]N 87123588 573787118 /nfs/dbraw/zinc/78/71/18/573787118.db2.gz PEDJAWSTURPXLJ-UHFFFAOYSA-N 1 1 190.250 0.762 10 30 ACEEMO C[C@@H]1C[C@H]([NH+](C)C)[C@@H](C#N)CN1 259568499 573787448 /nfs/dbraw/zinc/78/74/48/573787448.db2.gz DBVZCDGUNBNJAC-VGMNWLOBSA-N 1 1 167.256 0.438 10 30 ACEEMO C[C@@H]1C[C@@H]([NH+](C)C)[C@@H](C#N)CN1 259568494 573787530 /nfs/dbraw/zinc/78/75/30/573787530.db2.gz DBVZCDGUNBNJAC-HRDYMLBCSA-N 1 1 167.256 0.438 10 30 ACEEMO CC[C@@H](C#N)CN[C@H]1CC[N@@H+](C)C1 258942465 573787654 /nfs/dbraw/zinc/78/76/54/573787654.db2.gz IUVTVFYHLXMANG-UWVGGRQHSA-N 1 1 181.283 0.830 10 30 ACEEMO CC[C@@H](C#N)C[NH2+][C@H]1CCN(C)C1 258942465 573787659 /nfs/dbraw/zinc/78/76/59/573787659.db2.gz IUVTVFYHLXMANG-UWVGGRQHSA-N 1 1 181.283 0.830 10 30 ACEEMO C[N@H+]1CC[C@@H](CNCC2(C#N)CC2)C1 258945205 573794803 /nfs/dbraw/zinc/79/48/03/573794803.db2.gz 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642820170 573804720 /nfs/dbraw/zinc/80/47/20/573804720.db2.gz VWHMOFORUQHHTO-NXEZZACHSA-N 1 1 166.268 0.549 10 30 ACEEMO COCC[N@@H+](C[C@H]1CO1)C(C)C 131273421 573806825 /nfs/dbraw/zinc/80/68/25/573806825.db2.gz GOJWIIDMNWYXRW-VIFPVBQESA-N 1 1 173.256 0.742 10 30 ACEEMO CN(C)C(=O)CCC[N@H+](C)CCC#N 43453336 573806893 /nfs/dbraw/zinc/80/68/93/573806893.db2.gz NDNVVARFSMPIPW-UHFFFAOYSA-N 1 1 197.282 0.700 10 30 ACEEMO CN(C)C(=O)CCC[N@@H+](C)CCC#N 43453336 573806901 /nfs/dbraw/zinc/80/69/01/573806901.db2.gz NDNVVARFSMPIPW-UHFFFAOYSA-N 1 1 197.282 0.700 10 30 ACEEMO C[C@H]1C/C(=N\O)CC[N@H+]1C 87163501 573808381 /nfs/dbraw/zinc/80/83/81/573808381.db2.gz PXEQQRZBZUYDGM-WXIAHEHCSA-N 1 1 142.202 0.931 10 30 ACEEMO COC(=O)C#CC1CC[N@H+](C(C)C)C1 258136374 573807773 /nfs/dbraw/zinc/80/77/73/573807773.db2.gz JHOPTJGPROXDFS-JTQLQIEISA-N 1 1 195.262 0.893 10 30 ACEEMO C[N@H+]1CC[C@@H](O)[C@@H](CC#N)CC1 258433764 573813862 /nfs/dbraw/zinc/81/38/62/573813862.db2.gz DECFFZFHHAPFIM-DTWKUNHWSA-N 1 1 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573835917 /nfs/dbraw/zinc/83/59/17/573835917.db2.gz BQNHWILVYSKVDD-UHFFFAOYSA-N 1 1 199.294 0.995 10 30 ACEEMO C[N@H+]1CC[C@H]([C@@H](O)CS)C1 258153690 573835947 /nfs/dbraw/zinc/83/59/47/573835947.db2.gz NDXLHKGQYNTUGP-BQBZGAKWSA-N 1 1 161.270 0.229 10 30 ACEEMO Cc1cc2c(cc1[C@@H]([NH3+])C=O)OCO2 259573580 573837476 /nfs/dbraw/zinc/83/74/76/573837476.db2.gz YSSXXNFZMRVLTJ-QMMMGPOBSA-N 1 1 193.202 0.922 10 30 ACEEMO C#CC[NH2+]Cc1[nH]ccc1C(=O)OC 308447990 573837514 /nfs/dbraw/zinc/83/75/14/573837514.db2.gz BJTAWJXKAHRNNH-UHFFFAOYSA-N 1 1 192.218 0.524 10 30 ACEEMO CC[C@@H](C#N)NC[C@@H]1CC[N@@H+](C)C1 43540274 573837836 /nfs/dbraw/zinc/83/78/36/573837836.db2.gz VGALFZAGXDMQBK-UWVGGRQHSA-N 1 1 181.283 0.830 10 30 ACEEMO C=CC[N@H+](C)[C@H]1CC[C@H]1O 585297546 573842428 /nfs/dbraw/zinc/84/24/28/573842428.db2.gz GJVGYYPGYNJKPY-JGVFFNPUSA-N 1 1 141.214 0.628 10 30 ACEEMO CC[C@H](C#N)NC[C@H]1CC[N@@H+](C)C1 43540277 573842345 /nfs/dbraw/zinc/84/23/45/573842345.db2.gz VGALFZAGXDMQBK-NXEZZACHSA-N 1 1 181.283 0.830 10 30 ACEEMO CC#CC[N@@H+](C)[C@@H]1CC[C@@H]1O 585298481 573846739 /nfs/dbraw/zinc/84/67/39/573846739.db2.gz VWXMJPHOZZCVOQ-BDAKNGLRSA-N 1 1 153.225 0.465 10 30 ACEEMO C#CC(=O)N(C)CC[N@@H+](C)C1CC1 308452039 573847028 /nfs/dbraw/zinc/84/70/28/573847028.db2.gz DUKYSJROBUHXLP-UHFFFAOYSA-N 1 1 180.251 0.172 10 30 ACEEMO COC(=O)C[C@H]([NH3+])c1cc(C#N)co1 238359309 573847267 /nfs/dbraw/zinc/84/72/67/573847267.db2.gz DHWXFTAXLFULPL-ZETCQYMHSA-N 1 1 194.190 0.714 10 30 ACEEMO CC#CC[N@@H+](C)[C@@H]1CC[C@H]1O 585298484 573847339 /nfs/dbraw/zinc/84/73/39/573847339.db2.gz VWXMJPHOZZCVOQ-RKDXNWHRSA-N 1 1 153.225 0.465 10 30 ACEEMO CC#CC[N@@H+](C)[C@H]1CC[C@@H]1O 585298483 573847668 /nfs/dbraw/zinc/84/76/68/573847668.db2.gz VWXMJPHOZZCVOQ-IUCAKERBSA-N 1 1 153.225 0.465 10 30 ACEEMO COCC[N@@H+](CCC=O)C(C)C 131357891 573847726 /nfs/dbraw/zinc/84/77/26/573847726.db2.gz HOTRRPAVGXGCNZ-UHFFFAOYSA-N 1 1 173.256 0.932 10 30 ACEEMO C[N@@H+](CC=O)C1CCOCC1 109588564 573859323 /nfs/dbraw/zinc/85/93/23/573859323.db2.gz MPPBEZQUSZYQJY-UHFFFAOYSA-N 1 1 157.213 0.296 10 30 ACEEMO COC(=O)C[C@H]([NH3+])c1ccc(C#N)o1 238360950 573858671 /nfs/dbraw/zinc/85/86/71/573858671.db2.gz KZIFRFNSXBWTML-ZETCQYMHSA-N 1 1 194.190 0.714 10 30 ACEEMO CC[N@H+]1CCC[C@@H](C#CC[NH3+])C1 258163696 573859072 /nfs/dbraw/zinc/85/90/72/573859072.db2.gz LCJZHFPKNOIZTE-SNVBAGLBSA-N 1 1 166.268 0.680 10 30 ACEEMO C[N@H+](CC=O)C[C@@H]1CCCCO1 43803438 573861759 /nfs/dbraw/zinc/86/17/59/573861759.db2.gz ABVQPVKTHLVADW-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO C[N@@H+](CC=O)C[C@@H]1CCCCO1 43803438 573861763 /nfs/dbraw/zinc/86/17/63/573861763.db2.gz ABVQPVKTHLVADW-VIFPVBQESA-N 1 1 171.240 0.686 10 30 ACEEMO CCO[C@@H]1CCC[N@H+](CC=O)C1 43803506 573862068 /nfs/dbraw/zinc/86/20/68/573862068.db2.gz WDEVCWXCACQRDC-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO CCO[C@@H]1CCC[N@@H+](CC=O)C1 43803506 573862072 /nfs/dbraw/zinc/86/20/72/573862072.db2.gz WDEVCWXCACQRDC-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C=CCN(CC)C[C@@H]1COC[C@@H]1[NH3+] 131514248 573865004 /nfs/dbraw/zinc/86/50/04/573865004.db2.gz IDPSYMFTQAEPRC-ZJUUUORDSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@@H+](CC)C[C@@H]1COC[C@@H]1N 131514248 573865013 /nfs/dbraw/zinc/86/50/13/573865013.db2.gz IDPSYMFTQAEPRC-ZJUUUORDSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CC[N@H+](CC)C[C@@H]1COC[C@@H]1N 131514248 573865017 /nfs/dbraw/zinc/86/50/17/573865017.db2.gz IDPSYMFTQAEPRC-ZJUUUORDSA-N 1 1 184.283 0.468 10 30 ACEEMO C=CCN(CC)C[C@H]1COC[C@@H]1[NH2+]C 131493183 573865041 /nfs/dbraw/zinc/86/50/41/573865041.db2.gz FSUORODOLRMHEZ-QWRGUYRKSA-N 1 1 198.310 0.729 10 30 ACEEMO C=CCN(CC)C[C@@H]1COC[C@@H]1[NH2+]C 131492989 573865755 /nfs/dbraw/zinc/86/57/55/573865755.db2.gz FSUORODOLRMHEZ-MNOVXSKESA-N 1 1 198.310 0.729 10 30 ACEEMO C=CC[N@@H+](CC)C[C@]1(N)CCOC1 131498620 573866213 /nfs/dbraw/zinc/86/62/13/573866213.db2.gz INZOULXWTBDQHM-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO C=CC[N@H+](CC)C[C@]1(N)CCOC1 131498620 573866215 /nfs/dbraw/zinc/86/62/15/573866215.db2.gz INZOULXWTBDQHM-SNVBAGLBSA-N 1 1 184.283 0.612 10 30 ACEEMO C=CC[N@@H+](CC)C[C@H]1COCCN1 131504280 573866642 /nfs/dbraw/zinc/86/66/42/573866642.db2.gz NGVPIAOXEKTKOB-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@H+](CC)C[C@H]1COCCN1 131504280 573866647 /nfs/dbraw/zinc/86/66/47/573866647.db2.gz NGVPIAOXEKTKOB-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@@H+](CC)C[C@@H]1COCCN1 131504053 573866934 /nfs/dbraw/zinc/86/69/34/573866934.db2.gz NGVPIAOXEKTKOB-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@H+](CC)C[C@@H]1COCCN1 131504053 573866941 /nfs/dbraw/zinc/86/69/41/573866941.db2.gz NGVPIAOXEKTKOB-SNVBAGLBSA-N 1 1 184.283 0.483 10 30 ACEEMO C=CC[N@@H+](C)CC[C@H]1COCCN1 131454573 573876279 /nfs/dbraw/zinc/87/62/79/573876279.db2.gz WOMYYNVMHHFQFI-JTQLQIEISA-N 1 1 184.283 0.483 10 30 ACEEMO Cc1cscc1C[NH2+]C/C(N)=N/O 87309763 573878642 /nfs/dbraw/zinc/87/86/42/573878642.db2.gz DUVHTIKPGSNNCI-UHFFFAOYSA-N 1 1 199.279 0.893 10 30 ACEEMO O=CC[NH2+]Cc1ccc2nc[nH]c2c1 258984151 573884198 /nfs/dbraw/zinc/88/41/98/573884198.db2.gz YIQGUDLEABQRID-UHFFFAOYSA-N 1 1 189.218 0.851 10 30 ACEEMO N#CC[C@H]1C[N@H+]2CCC[C@H]2CN1 259579713 573884537 /nfs/dbraw/zinc/88/45/37/573884537.db2.gz DZZJCMRSUBOHNH-IUCAKERBSA-N 1 1 165.240 0.336 10 30 ACEEMO N#CC[C@H]1C[N@H+]2CCC[C@@H]2CN1 259579710 573884611 /nfs/dbraw/zinc/88/46/11/573884611.db2.gz DZZJCMRSUBOHNH-DTWKUNHWSA-N 1 1 165.240 0.336 10 30 ACEEMO N#Cc1cc([C@H]([NH3+])c2ccccn2)[nH]n1 259579799 573886052 /nfs/dbraw/zinc/88/60/52/573886052.db2.gz YVHTYIWJJVBFGL-SNVBAGLBSA-N 1 1 199.217 0.724 10 30 ACEEMO C[N@H+]1CCN2C(=O)[C@H](CC#N)C=C21 259579792 573886467 /nfs/dbraw/zinc/88/64/67/573886467.db2.gz FBELMCVLSJGVEO-SSDOTTSWSA-N 1 1 177.207 0.145 10 30 ACEEMO C=CC[C@H](C)[N@@H+]1C[C@@H](CO)[C@@H](O)C1 715044395 573886535 /nfs/dbraw/zinc/88/65/35/573886535.db2.gz WMIVSMONIYBKLU-GUBZILKMSA-N 1 1 185.267 0.236 10 30 ACEEMO C=CC[C@H](C)[N@H+]1CCC(CO)(CO)C1 715044830 573886611 /nfs/dbraw/zinc/88/66/11/573886611.db2.gz AYTQCCUSUDKUOZ-JTQLQIEISA-N 1 1 199.294 0.628 10 30 ACEEMO CO[C@@H](C=O)[C@@H]1CC[N@@H+](C)C1 259222925 573891595 /nfs/dbraw/zinc/89/15/95/573891595.db2.gz JXTYCQCGRWIICB-SFYZADRCSA-N 1 1 157.213 0.152 10 30 ACEEMO C=CC[N@@H+]1CC(=O)NC(C)(C)C1 259223190 573891144 /nfs/dbraw/zinc/89/11/44/573891144.db2.gz KLRNTRWTUZCUMQ-UHFFFAOYSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CC[N@H+]1CC(=O)NC(C)(C)C1 259223190 573891151 /nfs/dbraw/zinc/89/11/51/573891151.db2.gz KLRNTRWTUZCUMQ-UHFFFAOYSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CC[N@@H+](C[C@H]1COC[C@@H]1[NH3+])C(C)C 131619071 573891369 /nfs/dbraw/zinc/89/13/69/573891369.db2.gz HVNLEGDDARMWBD-QWRGUYRKSA-N 1 1 198.310 0.857 10 30 ACEEMO C=CC[N@H+](C[C@H]1COC[C@@H]1N)C(C)C 131619071 573891375 /nfs/dbraw/zinc/89/13/75/573891375.db2.gz HVNLEGDDARMWBD-QWRGUYRKSA-N 1 1 198.310 0.857 10 30 ACEEMO C=CC[N@@H+](C[C@H]1COC[C@@H]1N)C(C)C 131619071 573891379 /nfs/dbraw/zinc/89/13/79/573891379.db2.gz HVNLEGDDARMWBD-QWRGUYRKSA-N 1 1 198.310 0.857 10 30 ACEEMO CC[C@H](C)[N@@H+]1CC[C@@](N)(C#N)C1 259222652 573891474 /nfs/dbraw/zinc/89/14/74/573891474.db2.gz DBCXVDZQDXSWJN-DTWKUNHWSA-N 1 1 167.256 0.712 10 30 ACEEMO CC[C@H](C)[N@H+]1CC[C@@](N)(C#N)C1 259222652 573891478 /nfs/dbraw/zinc/89/14/78/573891478.db2.gz DBCXVDZQDXSWJN-DTWKUNHWSA-N 1 1 167.256 0.712 10 30 ACEEMO COCCC[N@H+]1CC[C@@H](NCC#N)C1 259224140 573898918 /nfs/dbraw/zinc/89/89/18/573898918.db2.gz GXZMOTKBELCQND-SNVBAGLBSA-N 1 1 197.282 0.210 10 30 ACEEMO C[C@H](C/C(N)=N/O)[N@@H+](C)C1CCC1 127463036 573901555 /nfs/dbraw/zinc/90/15/55/573901555.db2.gz QVXLYUJZUYIRAC-SSDOTTSWSA-N 1 1 185.271 0.996 10 30 ACEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)C1CCC1 127464977 573901662 /nfs/dbraw/zinc/90/16/62/573901662.db2.gz RBHPXMKBWQFCQE-QMMMGPOBSA-N 1 1 185.271 0.996 10 30 ACEEMO C[N@@H+](CCC/C(N)=N/O)C1CCC1 127461762 573903418 /nfs/dbraw/zinc/90/34/18/573903418.db2.gz GZKVXPAKCJDCME-UHFFFAOYSA-N 1 1 185.271 0.997 10 30 ACEEMO C=CC[N@@H+](CCC)C[C@@H](N)COC 131572651 573902725 /nfs/dbraw/zinc/90/27/25/573902725.db2.gz KVHCAEYHBMIRKX-SNVBAGLBSA-N 1 1 186.299 0.858 10 30 ACEEMO C=CC[N@H+](CCC)C[C@@H](N)COC 131572651 573902730 /nfs/dbraw/zinc/90/27/30/573902730.db2.gz KVHCAEYHBMIRKX-SNVBAGLBSA-N 1 1 186.299 0.858 10 30 ACEEMO C=CC[N@H+](CC)C[C@@]1(C)COC[C@@H]1N 131539021 573902749 /nfs/dbraw/zinc/90/27/49/573902749.db2.gz ZEGPYLCIUCQOJV-QWRGUYRKSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CCN(CC)C[C@@]1(C)COC[C@@H]1[NH3+] 131539021 573902759 /nfs/dbraw/zinc/90/27/59/573902759.db2.gz ZEGPYLCIUCQOJV-QWRGUYRKSA-N 1 1 198.310 0.858 10 30 ACEEMO C=CC[N@H+](CCC)C[C@@H]1COCCN1 131561005 573902804 /nfs/dbraw/zinc/90/28/04/573902804.db2.gz ACWPPULGTXPUAT-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C[N@@H+](CC/C(N)=N/O)C1CCC1 127464501 573902901 /nfs/dbraw/zinc/90/29/01/573902901.db2.gz HUGPXLJDYOMYMS-UHFFFAOYSA-N 1 1 171.244 0.607 10 30 ACEEMO C[C@@H](C/C(N)=N/O)[N@@H+](C)C1CCC1 127462812 573902937 /nfs/dbraw/zinc/90/29/37/573902937.db2.gz QVXLYUJZUYIRAC-ZETCQYMHSA-N 1 1 185.271 0.996 10 30 ACEEMO C=CC[N@H+](CCC)C[C@H]1CNCCO1 131543778 573903373 /nfs/dbraw/zinc/90/33/73/573903373.db2.gz ULDJECXGRQFBQD-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO C=CCN(CCC)C[C@H]1C[NH2+]CCO1 131543778 573903375 /nfs/dbraw/zinc/90/33/75/573903375.db2.gz ULDJECXGRQFBQD-LLVKDONJSA-N 1 1 198.310 0.873 10 30 ACEEMO Nc1cccn2c(CC=O)[nH+]cc12 258521065 573907522 /nfs/dbraw/zinc/90/75/22/573907522.db2.gz LOZHDDBZQMCTGU-UHFFFAOYSA-N 1 1 175.191 0.658 10 30 ACEEMO C=CC[N@@H+](C[C@]1(N)CCOC1)C1CC1 131654460 573913678 /nfs/dbraw/zinc/91/36/78/573913678.db2.gz HKFOAHOTXPELBL-LLVKDONJSA-N 1 1 196.294 0.755 10 30 ACEEMO C=CC[N@H+](C[C@]1(N)CCOC1)C1CC1 131654460 573913682 /nfs/dbraw/zinc/91/36/82/573913682.db2.gz HKFOAHOTXPELBL-LLVKDONJSA-N 1 1 196.294 0.755 10 30 ACEEMO C[N@H+]1CCCC[C@@](O)(CC#N)C1 259581110 573913705 /nfs/dbraw/zinc/91/37/05/573913705.db2.gz KFIPBPCFPRQJPO-SECBINFHSA-N 1 1 168.240 0.747 10 30 ACEEMO C[C@H](C#N)CN[C@@H]1CC[N@H+](C2CC2)C1 44722074 573913773 /nfs/dbraw/zinc/91/37/73/573913773.db2.gz SAJQPZBHURNTIY-NXEZZACHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[C@H](C#N)C[NH2+][C@@H]1CCN(C2CC2)C1 44722074 573913779 /nfs/dbraw/zinc/91/37/79/573913779.db2.gz SAJQPZBHURNTIY-NXEZZACHSA-N 1 1 193.294 0.972 10 30 ACEEMO C[N@H+]1CCC[C@H](CNCCC#N)C1 44536990 573914159 /nfs/dbraw/zinc/91/41/59/573914159.db2.gz HIIJVYLOILAZFL-SNVBAGLBSA-N 1 1 181.283 0.831 10 30 ACEEMO C[N@H+]1CC[C@@H]2N[C@H](C#N)C[C@@H]2C1 259581419 573914328 /nfs/dbraw/zinc/91/43/28/573914328.db2.gz FHJOQRPKEXCEQV-VGMNWLOBSA-N 1 1 165.240 0.192 10 30 ACEEMO C[N@H+]1CCCC[C@H]1CNCCC#N 44562609 573914553 /nfs/dbraw/zinc/91/45/53/573914553.db2.gz IOSMDIVIXKUXSA-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO CN1CCCC[C@H]1C[NH2+]CCC#N 44562609 573914559 /nfs/dbraw/zinc/91/45/59/573914559.db2.gz IOSMDIVIXKUXSA-JTQLQIEISA-N 1 1 181.283 0.974 10 30 ACEEMO C[N@H+]1CC[C@@H]2N[C@@H](C#N)C[C@H]2C1 259581423 573915642 /nfs/dbraw/zinc/91/56/42/573915642.db2.gz FHJOQRPKEXCEQV-YIZRAAEISA-N 1 1 165.240 0.192 10 30 ACEEMO CCCNC(=O)C[N@H+](C)CCCC#N 42213108 573926543 /nfs/dbraw/zinc/92/65/43/573926543.db2.gz LSLRZEBHWMWOSO-UHFFFAOYSA-N 1 1 197.282 0.748 10 30 ACEEMO CCCNC(=O)C[N@@H+](C)CCCC#N 42213108 573926548 /nfs/dbraw/zinc/92/65/48/573926548.db2.gz LSLRZEBHWMWOSO-UHFFFAOYSA-N 1 1 197.282 0.748 10 30 ACEEMO CC(C)[N@@H+]1CCC[C@@](N)(C#N)C1 259241585 573926721 /nfs/dbraw/zinc/92/67/21/573926721.db2.gz IAWZPEZQBIJXEO-SECBINFHSA-N 1 1 167.256 0.712 10 30 ACEEMO CC(C)[N@H+]1CCC[C@@](N)(C#N)C1 259241585 573926729 /nfs/dbraw/zinc/92/67/29/573926729.db2.gz IAWZPEZQBIJXEO-SECBINFHSA-N 1 1 167.256 0.712 10 30 ACEEMO CCC[N@@H+](CCO)C[C@H](C)C#N 42207094 573927007 /nfs/dbraw/zinc/92/70/07/573927007.db2.gz QAAZPQGWUHWZNW-SECBINFHSA-N 1 1 170.256 0.850 10 30 ACEEMO C[N@H+]1CC[C@@H](C(O)=CC=O)C1 259014729 573934139 /nfs/dbraw/zinc/93/41/39/573934139.db2.gz IKCPHIALYDKPLQ-SSDOTTSWSA-N 1 1 155.197 0.096 10 30 ACEEMO C[N@@H+]1CC[C@@H](C(=O)C=CO)C1 259014729 573934145 /nfs/dbraw/zinc/93/41/45/573934145.db2.gz IKCPHIALYDKPLQ-SSDOTTSWSA-N 1 1 155.197 0.096 10 30 ACEEMO C[N@H+]1CC[C@@H](C(=O)C=CO)C1 259014729 573934147 /nfs/dbraw/zinc/93/41/47/573934147.db2.gz IKCPHIALYDKPLQ-SSDOTTSWSA-N 1 1 155.197 0.096 10 30 ACEEMO CCO[C@]1(C=O)CC[N@@H+](CC)C1 257905107 573934331 /nfs/dbraw/zinc/93/43/31/573934331.db2.gz POIAXPOAEQSQFD-SECBINFHSA-N 1 1 171.240 0.686 10 30 ACEEMO C#CC[C@@H]([NH3+])c1nnc(C(C)(C)O)o1 238196118 573934366 /nfs/dbraw/zinc/93/43/66/573934366.db2.gz QUBPOWSNGHJNGY-ZCFIWIBFSA-N 1 1 195.222 0.320 10 30 ACEEMO N#C[C@@H]1CC[C@H]2[C@H](O)CCC[N@H+]12 259586018 573934485 /nfs/dbraw/zinc/93/44/85/573934485.db2.gz KUBHZNSGPSJZOU-XHNCKOQMSA-N 1 1 166.224 0.498 10 30 ACEEMO N#C[C@@H]1CC[C@H]2[C@H](O)CCC[N@@H+]12 259586018 573934490 /nfs/dbraw/zinc/93/44/90/573934490.db2.gz KUBHZNSGPSJZOU-XHNCKOQMSA-N 1 1 166.224 0.498 10 30 ACEEMO C[C@@H]1/C(=N/O)CC[N@@H+]1C 715075405 573941102 /nfs/dbraw/zinc/94/11/02/573941102.db2.gz ADGPQDXUAUWNQT-VEDIPHOLSA-N 1 1 128.175 0.541 10 30 ACEEMO CCc1[nH+]ccn1CCC/C(N)=N\O 42419873 573946117 /nfs/dbraw/zinc/94/61/17/573946117.db2.gz WWTSBIVBBKXTFV-UHFFFAOYSA-N 1 1 196.254 0.972 10 30 ACEEMO C[NH2+]CC#CC[C@@H]1CCC[N@H+]1C 258187044 573946239 /nfs/dbraw/zinc/94/62/39/573946239.db2.gz MIGSLLVZWLQRIV-SNVBAGLBSA-N 1 1 166.268 0.694 10 30 ACEEMO CC[C@H](C#N)NCCc1[nH+]ccn1C 45134302 573947922 /nfs/dbraw/zinc/94/79/22/573947922.db2.gz NYUMHHIAQYHJCA-SECBINFHSA-N 1 1 192.266 0.854 10 30 ACEEMO CC[N@H+]1CCC[C@@H]1C#CCO 258188976 573948094 /nfs/dbraw/zinc/94/80/94/573948094.db2.gz MLBNOEYRIRQQKP-SECBINFHSA-N 1 1 153.225 0.466 10 30 ACEEMO CC[C@@H](C#N)NCCc1[nH+]ccn1C 45134301 573952010 /nfs/dbraw/zinc/95/20/10/573952010.db2.gz NYUMHHIAQYHJCA-VIFPVBQESA-N 1 1 192.266 0.854 10 30 ACEEMO CO[C@@]1(C=O)CCC[N@@H+](C)C1 258461994 573955406 /nfs/dbraw/zinc/95/54/06/573955406.db2.gz HEHVRGMMBGILAG-QMMMGPOBSA-N 1 1 157.213 0.296 10 30 ACEEMO 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C=CC[C@@H]1CC[N@@H+]1C[C@H](O)COC 934462172 629885071 /nfs/dbraw/zinc/88/50/71/629885071.db2.gz WMAALGMEMYEQHI-ZJUUUORDSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1CCn1cnnn1 934462445 629885104 /nfs/dbraw/zinc/88/51/04/629885104.db2.gz QMNSZOSPYMMTDM-VIFPVBQESA-N 1 1 193.254 0.324 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1[C@H]1CCNC1=O 934464678 629885374 /nfs/dbraw/zinc/88/53/74/629885374.db2.gz HXNFOQLGEPSCLL-BDAKNGLRSA-N 1 1 180.251 0.525 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1C[C@H](O)COC 934462170 629885390 /nfs/dbraw/zinc/88/53/90/629885390.db2.gz WMAALGMEMYEQHI-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1C[C@H](O)CC#N 934462064 629885534 /nfs/dbraw/zinc/88/55/34/629885534.db2.gz BYLORKPYPRJZCW-VHSXEESVSA-N 1 1 180.251 0.911 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1C[C@@H](O)COC 934462169 629885543 /nfs/dbraw/zinc/88/55/43/629885543.db2.gz WMAALGMEMYEQHI-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1CC[N+](=O)[O-] 934461591 629885557 /nfs/dbraw/zinc/88/55/57/629885557.db2.gz NTXOGDZLSWIRTN-MRVPVSSYSA-N 1 1 170.212 0.914 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@H]1CCOC1=O 934469196 629885695 /nfs/dbraw/zinc/88/56/95/629885695.db2.gz QCVSEVFLNSPXAH-IUCAKERBSA-N 1 1 181.235 0.952 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1[C@H]1CCOC1=O 934469196 629885696 /nfs/dbraw/zinc/88/56/96/629885696.db2.gz QCVSEVFLNSPXAH-IUCAKERBSA-N 1 1 181.235 0.952 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@H]1CCN(C)C1=O 934468808 629885849 /nfs/dbraw/zinc/88/58/49/629885849.db2.gz JYNFITUIBUBWLP-UWVGGRQHSA-N 1 1 194.278 0.868 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@@H](CC)C(N)=O 934469120 629885941 /nfs/dbraw/zinc/88/59/41/629885941.db2.gz ORMGBQGGUCQIIQ-IUCAKERBSA-N 1 1 182.267 0.901 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1[C@@H]1CCNC1=O 934464681 629886173 /nfs/dbraw/zinc/88/61/73/629886173.db2.gz HXNFOQLGEPSCLL-RKDXNWHRSA-N 1 1 180.251 0.525 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1[C@@H]1CCOC1=O 934469195 629886478 /nfs/dbraw/zinc/88/64/78/629886478.db2.gz QCVSEVFLNSPXAH-DTWKUNHWSA-N 1 1 181.235 0.952 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1[C@@H]1CCOC1=O 934469195 629886482 /nfs/dbraw/zinc/88/64/82/629886482.db2.gz QCVSEVFLNSPXAH-DTWKUNHWSA-N 1 1 181.235 0.952 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1CC(=O)NC 934462443 629886517 /nfs/dbraw/zinc/88/65/17/629886517.db2.gz DITWKDJBBJMQAB-QMMMGPOBSA-N 1 1 168.240 0.383 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1Cc1cn(C)nn1 934460791 629886598 /nfs/dbraw/zinc/88/65/98/629886598.db2.gz OJKCCYPFPUMQKU-JTQLQIEISA-N 1 1 192.266 0.966 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1Cc1cn(C)nn1 934460791 629886599 /nfs/dbraw/zinc/88/65/99/629886599.db2.gz OJKCCYPFPUMQKU-JTQLQIEISA-N 1 1 192.266 0.966 10 30 ACEEMO C=CC[C@@H]1CC[N@@H+]1CC(N)=O 934470574 629886833 /nfs/dbraw/zinc/88/68/33/629886833.db2.gz FMJAGNNUHARTBN-SSDOTTSWSA-N 1 1 154.213 0.122 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CC[C@@H]1CC=C 934472569 629886952 /nfs/dbraw/zinc/88/69/52/629886952.db2.gz SGFCKOJKDFUFRT-JTQLQIEISA-N 1 1 192.262 0.386 10 30 ACEEMO C#CCNC(=O)C[N@@H+]1CC[C@H]1CC=C 934472570 629887010 /nfs/dbraw/zinc/88/70/10/629887010.db2.gz SGFCKOJKDFUFRT-SNVBAGLBSA-N 1 1 192.262 0.386 10 30 ACEEMO C=CC[C@H]1CC[N@@H+]1CC(N)=O 934470577 629887031 /nfs/dbraw/zinc/88/70/31/629887031.db2.gz FMJAGNNUHARTBN-ZETCQYMHSA-N 1 1 154.213 0.122 10 30 ACEEMO C=CC[C@H]1CC[N@H+]1CC(=O)NC1CC1 934472298 629887097 /nfs/dbraw/zinc/88/70/97/629887097.db2.gz QPRIEZRSGNMQNT-JTQLQIEISA-N 1 1 194.278 0.915 10 30 ACEEMO C=CC[C@@H]1CC[N@H+]1CC(=O)NC1CC1 934472299 629887326 /nfs/dbraw/zinc/88/73/26/629887326.db2.gz QPRIEZRSGNMQNT-SNVBAGLBSA-N 1 1 194.278 0.915 10 30 ACEEMO C#C[C@@H]1CCCC[N@H+]1CC[N+](=O)[O-] 934520341 629888721 /nfs/dbraw/zinc/88/87/21/629888721.db2.gz ZUTVANNVTVQWRL-SECBINFHSA-N 1 1 182.223 0.751 10 30 ACEEMO C#C[C@@H]1CCCC[N@@H+]1CC[N+](=O)[O-] 934520341 629888722 /nfs/dbraw/zinc/88/87/22/629888722.db2.gz ZUTVANNVTVQWRL-SECBINFHSA-N 1 1 182.223 0.751 10 30 ACEEMO C#C[C@H]1CCCC[N@H+]1CC[N+](=O)[O-] 934520342 629888904 /nfs/dbraw/zinc/88/89/04/629888904.db2.gz ZUTVANNVTVQWRL-VIFPVBQESA-N 1 1 182.223 0.751 10 30 ACEEMO C#C[C@H]1CCCC[N@@H+]1CC[N+](=O)[O-] 934520342 629888906 /nfs/dbraw/zinc/88/89/06/629888906.db2.gz ZUTVANNVTVQWRL-VIFPVBQESA-N 1 1 182.223 0.751 10 30 ACEEMO C=CCCC[N@H+](CC)C[C@@H](O)CO 934643838 629891828 /nfs/dbraw/zinc/89/18/28/629891828.db2.gz WBUYLUCIDRYHAO-SNVBAGLBSA-N 1 1 187.283 0.628 10 30 ACEEMO C[C@@H](CCC#N)[N@H+]1CC[C@@H](O)[C@@H](O)C1 829181167 629894026 /nfs/dbraw/zinc/89/40/26/629894026.db2.gz URPIOFVDFZATIN-AEJSXWLSSA-N 1 1 198.266 0.106 10 30 ACEEMO CC#CC[N@H+]1C[C@H](C)[C@@H](C(=O)OC)C1 227754149 629897751 /nfs/dbraw/zinc/89/77/51/629897751.db2.gz FXLVXQMDQXZVBE-UWVGGRQHSA-N 1 1 195.262 0.751 10 30 ACEEMO C=CC[N@H+](CCO)[C@@H]1CCO[C@H]1C 393725751 629947290 /nfs/dbraw/zinc/94/72/90/629947290.db2.gz PHJLIOFNKSAKSQ-VHSXEESVSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+](CCO)[C@H]1CCO[C@H]1C 393725750 629948342 /nfs/dbraw/zinc/94/83/42/629948342.db2.gz PHJLIOFNKSAKSQ-UWVGGRQHSA-N 1 1 185.267 0.644 10 30 ACEEMO C=CC[N@H+](CCO)[C@@H]1CCO[C@@H]1C 393725749 629948632 /nfs/dbraw/zinc/94/86/32/629948632.db2.gz PHJLIOFNKSAKSQ-NXEZZACHSA-N 1 1 185.267 0.644 10 30 ACEEMO C#CCC[N@H+]1CC[C@@H](O)[C@@H](C)C1 229914504 629953907 /nfs/dbraw/zinc/95/39/07/629953907.db2.gz CYLXKHJAIOSNEN-VHSXEESVSA-N 1 1 167.252 0.712 10 30 ACEEMO C=C(C)C[N@@H+](CC)CCC(N)=O 307947902 629965413 /nfs/dbraw/zinc/96/54/13/629965413.db2.gz LNKJLIUXUPREAO-UHFFFAOYSA-N 1 1 170.256 0.760 10 30 ACEEMO C#CCON=C1C[N@H+](C)C[C@@H]1C 307945057 629966744 /nfs/dbraw/zinc/96/67/44/629966744.db2.gz HWQAHAJUSVQARW-QMMMGPOBSA-N 1 1 166.224 0.574 10 30 ACEEMO CCCC(N)=[NH+]OCCOC 307919563 629967650 /nfs/dbraw/zinc/96/76/50/629967650.db2.gz GYQLWSKYOVTVMI-UHFFFAOYSA-N 1 1 160.217 0.722 10 30 ACEEMO C#CC[NH+](CC#C)CCC(C)=O 307941675 629969334 /nfs/dbraw/zinc/96/93/34/629969334.db2.gz CNAHZLHUMATJAU-UHFFFAOYSA-N 1 1 163.220 0.534 10 30 ACEEMO C#CCON=C1C[N@H+](C)C[C@H]1C 307945055 629971135 /nfs/dbraw/zinc/97/11/35/629971135.db2.gz HWQAHAJUSVQARW-MRVPVSSYSA-N 1 1 166.224 0.574 10 30 ACEEMO C#CC[NH+](CC#C)CCSC 307919675 629971381 /nfs/dbraw/zinc/97/13/81/629971381.db2.gz HMLLIMQCEMFVST-UHFFFAOYSA-N 1 1 167.277 0.918 10 30 ACEEMO C=C(CC)C[N@@H+](C)[C@H](C)C(N)=O 308048791 629980580 /nfs/dbraw/zinc/98/05/80/629980580.db2.gz QVERHJGNZIQQPD-MRVPVSSYSA-N 1 1 170.256 0.758 10 30 ACEEMO C#CC[NH+](CC#C)CCCC#N 308129239 629984884 /nfs/dbraw/zinc/98/48/84/629984884.db2.gz WSEYNHUEVCYLQI-UHFFFAOYSA-N 1 1 160.220 0.859 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1COC(C)=O 308152249 629989313 /nfs/dbraw/zinc/98/93/13/629989313.db2.gz PAWKSBULNZRWCF-JTQLQIEISA-N 1 1 181.235 0.647 10 30 ACEEMO C[C@H](CC#N)[N@H+](C)C[C@@H](O)C1CC1 308153674 629990280 /nfs/dbraw/zinc/99/02/80/629990280.db2.gz PWFAKBSAKUYWRC-PSASIEDQSA-N 1 1 182.267 0.991 10 30 ACEEMO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)C1CC1 308153674 629990287 /nfs/dbraw/zinc/99/02/87/629990287.db2.gz PWFAKBSAKUYWRC-PSASIEDQSA-N 1 1 182.267 0.991 10 30 ACEEMO C#CC[NH+](CC#C)CCOCC 308173871 629992626 /nfs/dbraw/zinc/99/26/26/629992626.db2.gz YENLLBQIRVRCRA-UHFFFAOYSA-N 1 1 165.236 0.591 10 30 ACEEMO COCC[N@@H+](C)CCO[C@H](C)C#N 308174779 629993862 /nfs/dbraw/zinc/99/38/62/629993862.db2.gz DUUYLHIHOCWTSW-SECBINFHSA-N 1 1 186.255 0.493 10 30 ACEEMO C#CC[NH+](CC#C)C[C@@H](O)CSC 308194326 630000517 /nfs/dbraw/zinc/00/05/17/630000517.db2.gz QVJICWMQCSRHOD-SNVBAGLBSA-N 1 1 197.303 0.279 10 30 ACEEMO C#CC[N@@H+](C)CCCN1CCOC1=O 327981317 630000609 /nfs/dbraw/zinc/00/06/09/630000609.db2.gz ACWOOIDHLADNBY-UHFFFAOYSA-N 1 1 196.250 0.394 10 30 ACEEMO CO[C@H]1CC[N@@H+](CCO[C@H](C)C#N)C1 308515400 630016905 /nfs/dbraw/zinc/01/69/05/630016905.db2.gz FCJPDWOQQWLIDH-ZJUUUORDSA-N 1 1 198.266 0.636 10 30 ACEEMO C[C@H](C#N)OCC[N@H+]1CCCOCC1 308530157 630017580 /nfs/dbraw/zinc/01/75/80/630017580.db2.gz CFTIBDHLDSHWJZ-SNVBAGLBSA-N 1 1 198.266 0.637 10 30 ACEEMO N#CC[C@@H](O)C[N@H+]1C[C@@H]2C[C@H]1CS2 930706773 630028556 /nfs/dbraw/zinc/02/85/56/630028556.db2.gz ZQCYIPBZPDOKIK-YIZRAAEISA-N 1 1 198.291 0.451 10 30 ACEEMO C=C1C[C@@H]2CC[C@H](C1)[N@H+]2C[C@H](O)CO 931064067 630032695 /nfs/dbraw/zinc/03/26/95/630032695.db2.gz ZDIJWSTWYCUXFB-AXFHLTTASA-N 1 1 197.278 0.523 10 30 ACEEMO CC[C@H](CO)[N@H+]1CC[C@](C)(C#N)C1 931061979 630032780 /nfs/dbraw/zinc/03/27/80/630032780.db2.gz GBULABBIXUVBML-NXEZZACHSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H](CO)[N@H+]1CC[C@@](C)(C#N)C1 931061980 630033071 /nfs/dbraw/zinc/03/30/71/630033071.db2.gz GBULABBIXUVBML-UWVGGRQHSA-N 1 1 182.267 0.993 10 30 ACEEMO C=C1C[C@@H]2CC[C@H](C1)[N@H+]2C[C@@H](O)CO 931064069 630033079 /nfs/dbraw/zinc/03/30/79/630033079.db2.gz ZDIJWSTWYCUXFB-OUAUKWLOSA-N 1 1 197.278 0.523 10 30 ACEEMO CC[C@H](CO)[N@H+]1CC[C@@](C)(C#N)C1 931061982 630033088 /nfs/dbraw/zinc/03/30/88/630033088.db2.gz GBULABBIXUVBML-ZJUUUORDSA-N 1 1 182.267 0.993 10 30 ACEEMO CC[C@@H](CO)[N@H+]1CC[C@](C)(C#N)C1 931061981 630033185 /nfs/dbraw/zinc/03/31/85/630033185.db2.gz GBULABBIXUVBML-VHSXEESVSA-N 1 1 182.267 0.993 10 30 ACEEMO C#CCCN1CC[NH+](C2CC2)CC1 82493864 630040437 /nfs/dbraw/zinc/04/04/37/630040437.db2.gz QNGKYUBHASDYTF-UHFFFAOYSA-N 1 1 178.279 0.790 10 30 ACEEMO C#CCC[N@@H+]1CC[C@@H](N(C)C)C1 82494047 630040912 /nfs/dbraw/zinc/04/09/12/630040912.db2.gz LIQQCYKDQJXOHE-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CCCN1CC[C@@H]([NH+](C)C)C1 82494047 630040917 /nfs/dbraw/zinc/04/09/17/630040917.db2.gz LIQQCYKDQJXOHE-SNVBAGLBSA-N 1 1 166.268 0.646 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H](C(C)=O)C1 82644550 630045524 /nfs/dbraw/zinc/04/55/24/630045524.db2.gz VPHSCKHTDYBUPS-JTQLQIEISA-N 1 1 165.236 0.921 10 30 ACEEMO C#CC[N@@H+]1CCC[C@@H](C(C)=O)C1 82644549 630045572 /nfs/dbraw/zinc/04/55/72/630045572.db2.gz VPHSCKHTDYBUPS-SNVBAGLBSA-N 1 1 165.236 0.921 10 30 ACEEMO C[N@H+]1CCCC[C@@H]1CCC(=O)NO 307311356 630076453 /nfs/dbraw/zinc/07/64/53/630076453.db2.gz GBMSLDPVMSUPLR-MRVPVSSYSA-N 1 1 186.255 0.756 10 30 ACEEMO C[N@H+]1CCCC[C@H]1CCC(=O)NO 307311359 630076613 /nfs/dbraw/zinc/07/66/13/630076613.db2.gz GBMSLDPVMSUPLR-QMMMGPOBSA-N 1 1 186.255 0.756 10 30 ACEEMO C#CCOCn1cc[nH+]c1C 306246672 630088161 /nfs/dbraw/zinc/08/81/61/630088161.db2.gz DUFZUBRUKOYVLX-UHFFFAOYSA-N 1 1 150.181 0.799 10 30 ACEEMO CCN1CCC[C@@H]1CNC(NC)=[NH+]C 306519369 630118914 /nfs/dbraw/zinc/11/89/14/630118914.db2.gz INBWJEZVUAEIKU-SECBINFHSA-N 1 1 198.314 0.266 10 30 ACEEMO CCN1CCC[C@H]1CNC(NC)=[NH+]C 306519370 630119061 /nfs/dbraw/zinc/11/90/61/630119061.db2.gz INBWJEZVUAEIKU-VIFPVBQESA-N 1 1 198.314 0.266 10 30 ACEEMO C[C@@H]1[C@H](O)CCC[N@@H+]1CCC#N 306819747 630133477 /nfs/dbraw/zinc/13/34/77/630133477.db2.gz CYMMTTHUMLLGPC-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H]1[C@H](O)CCC[N@H+]1CCC#N 306819747 630133478 /nfs/dbraw/zinc/13/34/78/630133478.db2.gz CYMMTTHUMLLGPC-RKDXNWHRSA-N 1 1 168.240 0.745 10 30 ACEEMO C[C@@H]1CC[C@H](O)C[N@@H+]1CCC#N 306887945 630134853 /nfs/dbraw/zinc/13/48/53/630134853.db2.gz RHUKTVOKFYZZFT-BDAKNGLRSA-N 1 1 168.240 0.745 10 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/nfs/dbraw/zinc/21/28/94/630212894.db2.gz WXHVENSRMOSNSV-IUCAKERBSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H](CC#N)C(=O)NC[C@@H]1CC[N@H+]1C 928553061 630212943 /nfs/dbraw/zinc/21/29/43/630212943.db2.gz WXHVENSRMOSNSV-BDAKNGLRSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@@H](CC#N)C(=O)NC[C@H]1CC[N@H+]1C 928553065 630213172 /nfs/dbraw/zinc/21/31/72/630213172.db2.gz WXHVENSRMOSNSV-DTWKUNHWSA-N 1 1 195.266 0.356 10 30 ACEEMO C[C@H](CC#N)C(=O)NC[C@H]1CC[N@H+]1C 928553068 630213216 /nfs/dbraw/zinc/21/32/16/630213216.db2.gz WXHVENSRMOSNSV-RKDXNWHRSA-N 1 1 195.266 0.356 10 30 ACEEMO CN(C)C=[NH+]c1n[nH]cc1C#N 252679288 524042119 /nfs/dbraw/zinc/04/21/19/524042119.db2.gz KHSMXXWEJUQZOF-UHFFFAOYSA-N 1 1 163.184 0.503 10 30 ACEEMO C[C@H](CCC#N)C[N@H+]1C[C@@H]2C[C@]2(O)C1 895652769 630222895 /nfs/dbraw/zinc/22/28/95/630222895.db2.gz JVSSLCGFSGPPNO-VWYCJHECSA-N 1 1 194.278 0.993 10 30 ACEEMO C[C@H](CCC#N)C[N@H+]1C[C@H]2C[C@@]2(O)C1 895652766 630223628 /nfs/dbraw/zinc/22/36/28/630223628.db2.gz 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/nfs/dbraw/zinc/74/65/90/630746590.db2.gz HQHZKJPRYPKNEV-UHFFFAOYSA-N 1 1 153.225 0.730 10 30 ACEEMO C#CCC[NH2+]Cc1ccon1 88053295 630749769 /nfs/dbraw/zinc/74/97/69/630749769.db2.gz VLAYWCJXFXRSKN-UHFFFAOYSA-N 1 1 150.181 0.788 10 30 ACEEMO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)OC 730270860 630753692 /nfs/dbraw/zinc/75/36/92/630753692.db2.gz HUIAKXMTKYKFMC-VIFPVBQESA-N 1 1 196.250 0.104 10 30 ACEEMO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)OC 730270860 630753696 /nfs/dbraw/zinc/75/36/96/630753696.db2.gz HUIAKXMTKYKFMC-VIFPVBQESA-N 1 1 196.250 0.104 10 30 ACEEMO C#CC[N@@H+](C)CCN1CCCC1=O 732984568 630779219 /nfs/dbraw/zinc/77/92/19/630779219.db2.gz CVQJWJRUFBLKEN-UHFFFAOYSA-N 1 1 180.251 0.174 10 30 ACEEMO C=CCONC(=O)C12CC[NH+](CC1)C2 909284178 630784576 /nfs/dbraw/zinc/78/45/76/630784576.db2.gz AFDZQDVGPBOANL-UHFFFAOYSA-N 1 1 196.250 0.316 10 30 ACEEMO C=CC[N@@H+](CC(=O)NC(N)=O)C(C)C 917071506 630790657 /nfs/dbraw/zinc/79/06/57/630790657.db2.gz TVYZQEZBNBKPPT-UHFFFAOYSA-N 1 1 199.254 0.078 10 30 ACEEMO 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/nfs/dbraw/zinc/85/21/47/630852147.db2.gz ATXCPYZOLSFAFB-LLVKDONJSA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(C)[C@H](CO)[N@H+]1CCCN(C)CC1 929216199 630854259 /nfs/dbraw/zinc/85/42/59/630854259.db2.gz ATXCPYZOLSFAFB-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(C)[C@H](CO)N1CCC[N@@H+](C)CC1 929216199 630854266 /nfs/dbraw/zinc/85/42/66/630854266.db2.gz ATXCPYZOLSFAFB-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO C=C(C)[C@H](CO)N1CCC[N@H+](C)CC1 929216199 630854273 /nfs/dbraw/zinc/85/42/73/630854273.db2.gz ATXCPYZOLSFAFB-NSHDSACASA-N 1 1 198.310 0.561 10 30 ACEEMO COC(=O)[C@@H]1C[N@H+](CCC#N)C[C@@H]1C 227753439 630858103 /nfs/dbraw/zinc/85/81/03/630858103.db2.gz XWWUGGSFNKTARP-DTWKUNHWSA-N 1 1 196.250 0.641 10 30 ACEEMO COC(=O)[C@@H]1C[N@@H+](CCC#N)C[C@@H]1C 227753439 630858106 /nfs/dbraw/zinc/85/81/06/630858106.db2.gz XWWUGGSFNKTARP-DTWKUNHWSA-N 1 1 196.250 0.641 10 30 ACEEMO C#CC(C)(C)[N@@H+](C)CCO 60051890 630858644 /nfs/dbraw/zinc/85/86/44/630858644.db2.gz BRKFVADSKMMBKW-UHFFFAOYSA-N 1 1 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1 167.252 0.857 10 30 ACEEMO C#C[C@@H]1CCCC[N@@H+]1C[C@@H](C)O 934515645 631148377 /nfs/dbraw/zinc/14/83/77/631148377.db2.gz OBMLFMRCFNKOLA-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C=CCCC[N@H+](CC)C[C@H](O)CO 934648161 631149414 /nfs/dbraw/zinc/14/94/14/631149414.db2.gz WBUYLUCIDRYHAO-JTQLQIEISA-N 1 1 187.283 0.628 10 30 ACEEMO C#CCCC[N@H+](C)[C@@H](C)CO 159138599 631154439 /nfs/dbraw/zinc/15/44/39/631154439.db2.gz WJINNJVIOZDVQO-VIFPVBQESA-N 1 1 155.241 0.712 10 30 ACEEMO C#CC[N@H+](C)CC(C)(C)O 78778210 631156616 /nfs/dbraw/zinc/15/66/16/631156616.db2.gz FSBBETOPMHUYCO-UHFFFAOYSA-N 1 1 141.214 0.322 10 30 ACEEMO C#CCN1CC[N@H+]2CCCC[C@H]2C1 250656533 631162832 /nfs/dbraw/zinc/16/28/32/631162832.db2.gz OCLLRRFGPQZAGF-NSHDSACASA-N 1 1 178.279 0.790 10 30 ACEEMO C#CC[N@@H+](CCOC)CCC(=O)OC 96537451 631164845 /nfs/dbraw/zinc/16/48/45/631164845.db2.gz ADYLRDMEQVXQJK-UHFFFAOYSA-N 1 1 199.250 0.131 10 30 ACEEMO C#CCC[N@@H+]1CC(=O)N(C)[C@@H](C)C1 306228776 631169082 /nfs/dbraw/zinc/16/90/82/631169082.db2.gz ISOPAXZKIXJSGR-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CCC[N@H+]1CC(=O)N(C)[C@@H](C)C1 306228776 631169083 /nfs/dbraw/zinc/16/90/83/631169083.db2.gz ISOPAXZKIXJSGR-VIFPVBQESA-N 1 1 180.251 0.172 10 30 ACEEMO C#CC[N@H+](C)[C@@H]1CCCC[C@H]1O 252920773 631165918 /nfs/dbraw/zinc/16/59/18/631165918.db2.gz GGCQCVWHVGGABJ-NXEZZACHSA-N 1 1 167.252 0.855 10 30 ACEEMO C#CCC[N@H+]1CC[C@@H](O)[C@H](C)C1 253233944 631167164 /nfs/dbraw/zinc/16/71/64/631167164.db2.gz CYLXKHJAIOSNEN-NXEZZACHSA-N 1 1 167.252 0.712 10 30 ACEEMO C#CC[N@@H+]1CCCC[C@H]1CC(N)=O 306172952 631167725 /nfs/dbraw/zinc/16/77/25/631167725.db2.gz AWIBYCCGWLPNDQ-VIFPVBQESA-N 1 1 180.251 0.350 10 30 ACEEMO C#CC[N@H+]1CC[C@@](F)(CO)C1 306191677 631168666 /nfs/dbraw/zinc/16/86/66/631168666.db2.gz HZKQKNDEYNQXHJ-QMMMGPOBSA-N 1 1 157.188 0.026 10 30 ACEEMO C#CC[N@@H+]1CC[C@@](F)(CO)C1 306191677 631168669 /nfs/dbraw/zinc/16/86/69/631168669.db2.gz HZKQKNDEYNQXHJ-QMMMGPOBSA-N 1 1 157.188 0.026 10 30 ACEEMO C#CCC[N@@H+]1CC(=O)N(C)[C@H](C)C1 306228775 631168765 /nfs/dbraw/zinc/16/87/65/631168765.db2.gz ISOPAXZKIXJSGR-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO C#CCC[N@H+]1CC(=O)N(C)[C@H](C)C1 306228775 631168767 /nfs/dbraw/zinc/16/87/67/631168767.db2.gz ISOPAXZKIXJSGR-SECBINFHSA-N 1 1 180.251 0.172 10 30 ACEEMO CC[C@@H](CC#N)[N@H+](C)CCO 37899273 1224168369 /nfs/dbraw/zinc/16/83/69/1224168369.db2.gz NIYFZQFPTUIIGH-QMMMGPOBSA-N 1 1 156.229 0.603 10 30 ACEEMO CC[C@@H](CC#N)[N@@H+](C)CCO 37899273 1224168373 /nfs/dbraw/zinc/16/83/73/1224168373.db2.gz NIYFZQFPTUIIGH-QMMMGPOBSA-N 1 1 156.229 0.603 10 30 ACEEMO C#CCCNC[C@H](O)C[NH+](CC)CC 69769914 1224175878 /nfs/dbraw/zinc/17/58/78/1224175878.db2.gz XSRBMOJMLWBSNE-NSHDSACASA-N 1 1 198.310 0.302 10 30 ACEEMO C#CCC[NH2+]C[C@H](O)CN(CC)CC 69769914 1224175885 /nfs/dbraw/zinc/17/58/85/1224175885.db2.gz XSRBMOJMLWBSNE-NSHDSACASA-N 1 1 198.310 0.302 10 30 ACEEMO C#CCCNC[C@@H](O)C[NH+](CC)CC 69769911 1224176103 /nfs/dbraw/zinc/17/61/03/1224176103.db2.gz XSRBMOJMLWBSNE-LLVKDONJSA-N 1 1 198.310 0.302 10 30 ACEEMO C#CCC[NH2+]C[C@@H](O)CN(CC)CC 69769911 1224176105 /nfs/dbraw/zinc/17/61/05/1224176105.db2.gz XSRBMOJMLWBSNE-LLVKDONJSA-N 1 1 198.310 0.302 10 30 ACEEMO CN(CCC#N)CC1CC[NH2+]CC1 86702826 1224179321 /nfs/dbraw/zinc/17/93/21/1224179321.db2.gz MRDOQHREXFINPR-UHFFFAOYSA-N 1 1 181.283 0.831 10 30 ACEEMO C#CC[N@H+](C)CCOCC 87978835 1224181838 /nfs/dbraw/zinc/18/18/38/1224181838.db2.gz GGYSERMFKYUDPS-UHFFFAOYSA-N 1 1 141.214 0.588 10 30 ACEEMO C#CCCC[N@H+](C)CCC(=O)OC 161114245 1224192860 /nfs/dbraw/zinc/19/28/60/1224192860.db2.gz RIAKNPKHZGRJGF-UHFFFAOYSA-N 1 1 183.251 0.895 10 30 ACEEMO C#CCCC[N@@H+]1CCC[C@H](C(N)=O)C1 161089361 1224192865 /nfs/dbraw/zinc/19/28/65/1224192865.db2.gz AYEYRTFPKXTXSE-JTQLQIEISA-N 1 1 194.278 0.597 10 30 ACEEMO C#CCCC[N@H+]1CCO[C@@H](CO)C1 161137535 1224192892 /nfs/dbraw/zinc/19/28/92/1224192892.db2.gz SGJGGJWOHAIKFR-SNVBAGLBSA-N 1 1 183.251 0.093 10 30 ACEEMO 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197.278 0.505 10 30 ACEEMO C#CCOCC[N@H+](C)[C@@H](CO)C(=C)C 1326501496 1224433697 /nfs/dbraw/zinc/43/36/97/1224433697.db2.gz GRHJRMQWUNXHPO-NSHDSACASA-N 1 1 197.278 0.505 10 30 ACEEMO C=C(Cl)C[N@H+]1C[C@@H]2C[C@]2(O)C1 1331187428 1224450187 /nfs/dbraw/zinc/45/01/87/1224450187.db2.gz BMSJMFZTHFQMPZ-YUMQZZPRSA-N 1 1 173.643 0.806 10 30 ACEEMO C=C(Cl)C[N@@H+]1C[C@@H]2C[C@]2(O)C1 1331187428 1224450195 /nfs/dbraw/zinc/45/01/95/1224450195.db2.gz BMSJMFZTHFQMPZ-YUMQZZPRSA-N 1 1 173.643 0.806 10 30 ACEEMO C=C(Cl)C[N@H+]1C[C@H]2C[C@@]2(O)C1 1331187411 1224450644 /nfs/dbraw/zinc/45/06/44/1224450644.db2.gz BMSJMFZTHFQMPZ-HTQZYQBOSA-N 1 1 173.643 0.806 10 30 ACEEMO C=C(Cl)C[N@@H+]1C[C@H]2C[C@@]2(O)C1 1331187411 1224450649 /nfs/dbraw/zinc/45/06/49/1224450649.db2.gz BMSJMFZTHFQMPZ-HTQZYQBOSA-N 1 1 173.643 0.806 10 30 ACEEMO Cc1[nH+]ccn1Cc1ncc(C#N)cn1 1459000788 1224474817 /nfs/dbraw/zinc/47/48/17/1224474817.db2.gz YGOOYXSNGNJSDX-UHFFFAOYSA-N 1 1 199.217 0.902 10 30 ACEEMO C=CCC[N@@H+]1C[C@H](F)C[C@@H]1CO 388405023 538431693 /nfs/dbraw/zinc/43/16/93/538431693.db2.gz RRKHDNMNKRZWPN-RKDXNWHRSA-N 1 1 173.231 0.967 10 30 ACEEMO C[C@@H]1COCC[N@@H+]1CCN(C)CC#N 1559522588 1224487265 /nfs/dbraw/zinc/48/72/65/1224487265.db2.gz OLKICIYTWRPRRS-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO C[C@@H]1COCC[N@H+]1CCN(C)CC#N 1559522588 1224487270 /nfs/dbraw/zinc/48/72/70/1224487270.db2.gz OLKICIYTWRPRRS-SNVBAGLBSA-N 1 1 197.282 0.162 10 30 ACEEMO C=C(C)C[N@@H+](C)CCNC(C)=O 388388826 538431726 /nfs/dbraw/zinc/43/17/26/538431726.db2.gz AJCCAHKXENMPIO-UHFFFAOYSA-N 1 1 170.256 0.630 10 30 ACEEMO C[C@H]1COCC[N@@H+]1CCN(C)CC#N 1559522587 1224487560 /nfs/dbraw/zinc/48/75/60/1224487560.db2.gz OLKICIYTWRPRRS-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO C[C@H]1COCC[N@H+]1CCN(C)CC#N 1559522587 1224487565 /nfs/dbraw/zinc/48/75/65/1224487565.db2.gz OLKICIYTWRPRRS-JTQLQIEISA-N 1 1 197.282 0.162 10 30 ACEEMO CC#CCN1C[C@H]2CC[N@@H+](C)[C@H]2C1 1559852643 1224488797 /nfs/dbraw/zinc/48/87/97/1224488797.db2.gz WCDUBOQJUHRZPG-MNOVXSKESA-N 1 1 178.279 0.646 10 30 ACEEMO C#CC[N@@H+]1CC[C@](C)(NC(=O)CC)C1 1569625661 1224489382 /nfs/dbraw/zinc/48/93/82/1224489382.db2.gz ATDSTCLQNOKVJG-NSHDSACASA-N 1 1 194.278 0.610 10 30 ACEEMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)CC)C1 1569625660 1224489566 /nfs/dbraw/zinc/48/95/66/1224489566.db2.gz ATDSTCLQNOKVJG-LLVKDONJSA-N 1 1 194.278 0.610 10 30 ACEEMO C#CCC[N@H+](C)[C@H](C)CNC(=O)CC 1570690869 1224490229 /nfs/dbraw/zinc/49/02/29/1224490229.db2.gz GHIGBLVBBJWVSU-SNVBAGLBSA-N 1 1 196.294 0.856 10 30 ACEEMO C#CCC[N@H+](C)[C@@H](C)CNC(=O)CC 1570690868 1224490605 /nfs/dbraw/zinc/49/06/05/1224490605.db2.gz GHIGBLVBBJWVSU-JTQLQIEISA-N 1 1 196.294 0.856 10 30 ACEEMO C#CC[N@H+](C)[C@H](C)CNC(C)=O 1570691371 1224490714 /nfs/dbraw/zinc/49/07/14/1224490714.db2.gz TUTUKOQIUAXFCM-MRVPVSSYSA-N 1 1 168.240 0.076 10 30 ACEEMO C#CC[N@H+](C)[C@@H](C)CNC(C)=O 1570691372 1224490804 /nfs/dbraw/zinc/49/08/04/1224490804.db2.gz TUTUKOQIUAXFCM-QMMMGPOBSA-N 1 1 168.240 0.076 10 30 ACEEMO C=C[C@H](C)NC(=O)[C@@H]1CC[N@H+]1CC 1631631303 1224505766 /nfs/dbraw/zinc/50/57/66/1224505766.db2.gz XKUDSJGDOHROSO-IUCAKERBSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@H](C)NC(=O)[C@@H]1CC[N@@H+]1CC 1631631303 1224505769 /nfs/dbraw/zinc/50/57/69/1224505769.db2.gz XKUDSJGDOHROSO-IUCAKERBSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@@H](C)NC(=O)[C@H]1CC[N@H+]1CC 1631631304 1224505791 /nfs/dbraw/zinc/50/57/91/1224505791.db2.gz XKUDSJGDOHROSO-RKDXNWHRSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@@H](C)NC(=O)[C@H]1CC[N@@H+]1CC 1631631304 1224505797 /nfs/dbraw/zinc/50/57/97/1224505797.db2.gz XKUDSJGDOHROSO-RKDXNWHRSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@@H](C)NC(=O)[C@@H]1CC[N@H+]1CC 1631631298 1224505924 /nfs/dbraw/zinc/50/59/24/1224505924.db2.gz XKUDSJGDOHROSO-BDAKNGLRSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@@H](C)NC(=O)[C@@H]1CC[N@@H+]1CC 1631631298 1224505930 /nfs/dbraw/zinc/50/59/30/1224505930.db2.gz XKUDSJGDOHROSO-BDAKNGLRSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@H](C)NC(=O)[C@H]1CC[N@H+]1CC 1631631302 1224506121 /nfs/dbraw/zinc/50/61/21/1224506121.db2.gz XKUDSJGDOHROSO-DTWKUNHWSA-N 1 1 182.267 0.771 10 30 ACEEMO C=C[C@H](C)NC(=O)[C@H]1CC[N@@H+]1CC 1631631302 1224506127 /nfs/dbraw/zinc/50/61/27/1224506127.db2.gz XKUDSJGDOHROSO-DTWKUNHWSA-N 1 1 182.267 0.771 10 30 ACEEMO CCC#C[C@H](C)[N@H+](C)CC(N)=O 1644314196 1224511693 /nfs/dbraw/zinc/51/16/93/1224511693.db2.gz LEGGPOGFBYUFSC-QMMMGPOBSA-N 1 1 168.240 0.205 10 30 ACEEMO CCC#C[C@H](C)[N@@H+](C)CC(N)=O 1644314196 1224511697 /nfs/dbraw/zinc/51/16/97/1224511697.db2.gz LEGGPOGFBYUFSC-QMMMGPOBSA-N 1 1 168.240 0.205 10 30 ACEEMO CCC#C[C@@H](C)[N@H+](C)CC(N)=O 1644314195 1224511959 /nfs/dbraw/zinc/51/19/59/1224511959.db2.gz LEGGPOGFBYUFSC-MRVPVSSYSA-N 1 1 168.240 0.205 10 30 ACEEMO CCC#C[C@@H](C)[N@@H+](C)CC(N)=O 1644314195 1224511963 /nfs/dbraw/zinc/51/19/63/1224511963.db2.gz LEGGPOGFBYUFSC-MRVPVSSYSA-N 1 1 168.240 0.205 10 30 ACEEMO C#CC[N@@H+](C[C@@H](O)C(C)(C)O)C(C)C 1644616800 1224512631 /nfs/dbraw/zinc/51/26/31/1224512631.db2.gz SVTHCRPNWSURTA-SNVBAGLBSA-N 1 1 199.294 0.462 10 30 ACEEMO C#CC[N@@H+](C[C@H](O)C(C)(C)O)C(C)C 1644616799 1224513011 /nfs/dbraw/zinc/51/30/11/1224513011.db2.gz SVTHCRPNWSURTA-JTQLQIEISA-N 1 1 199.294 0.462 10 30 ACEEMO C#CC[N@@H+](C)CCCC#N 1645493418 1224513651 /nfs/dbraw/zinc/51/36/51/1224513651.db2.gz PRWKKDHXIAEYRG-UHFFFAOYSA-N 1 1 136.198 0.855 10 30 ACEEMO C#CCOCC[N@@H+]1CC[C@H](CO)[C@H]1C 1645445642 1224513901 /nfs/dbraw/zinc/51/39/01/1224513901.db2.gz XUSFEHIZYDQTSF-GHMZBOCLSA-N 1 1 197.278 0.339 10 30 ACEEMO C#CCOCC[N@@H+]1CC[C@H](CO)[C@@H]1C 1645445645 1224513955 /nfs/dbraw/zinc/51/39/55/1224513955.db2.gz XUSFEHIZYDQTSF-WDEREUQCSA-N 1 1 197.278 0.339 10 30 ACEEMO C#CCOCC[N@@H+]1CC[C@@H](CO)[C@@H]1C 1645445644 1224514154 /nfs/dbraw/zinc/51/41/54/1224514154.db2.gz XUSFEHIZYDQTSF-QWRGUYRKSA-N 1 1 197.278 0.339 10 30 ACEEMO C#CCOCC[N@@H+]1CC[C@@H](CO)[C@H]1C 1645445643 1224514213 /nfs/dbraw/zinc/51/42/13/1224514213.db2.gz XUSFEHIZYDQTSF-MNOVXSKESA-N 1 1 197.278 0.339 10 30 ACEEMO CC#CC[N@H+]1C[C@H]2CC[C@@H](O)[C@H]2C1 1655576570 1224514408 /nfs/dbraw/zinc/51/44/08/1224514408.db2.gz RERFFGKXGJNUGL-OUAUKWLOSA-N 1 1 179.263 0.712 10 30 ACEEMO C[N@H+](CC1CCC1)C[C@H](O)CC#N 1655796928 1224515849 /nfs/dbraw/zinc/51/58/49/1224515849.db2.gz AVFVXCFUVDPCHU-SNVBAGLBSA-N 1 1 182.267 0.993 10 30 ACEEMO C=C1CN(C(=O)NC[C@H]2CC[N@@H+]2C)C1 1684278085 1224516929 /nfs/dbraw/zinc/51/69/29/1224516929.db2.gz CIOPEPKREUEOBK-SECBINFHSA-N 1 1 195.266 0.272 10 30 ACEEMO C=C1CN(C(=O)NC[C@@H]2CC[N@@H+]2C)C1 1684278100 1224517249 /nfs/dbraw/zinc/51/72/49/1224517249.db2.gz CIOPEPKREUEOBK-VIFPVBQESA-N 1 1 195.266 0.272 10 30 ACEEMO