smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c[nH+]cc1CS 86895271 537937552 /nfs/dbraw/zinc/93/75/52/537937552.db2.gz XENXNONKNGLWCS-UHFFFAOYSA-N 1 2 128.200 0.850 20 30 ACEDLO N#CCC[C@@H]([NH3+])C#N 88189464 537940484 /nfs/dbraw/zinc/94/04/84/537940484.db2.gz OEJCZBUJXIJRST-RXMQYKEDSA-N 1 2 109.132 0.141 20 30 ACEDLO N#CCC[C@H]([NH3+])C#N 88189463 537940689 /nfs/dbraw/zinc/94/06/89/537940689.db2.gz OEJCZBUJXIJRST-YFKPBYRVSA-N 1 2 109.132 0.141 20 30 ACEDLO C[N@H+](CC(=O)NO)Cc1ccccc1 90741763 537943959 /nfs/dbraw/zinc/94/39/59/537943959.db2.gz MKXIFIJUNVAYFJ-UHFFFAOYSA-N 1 2 194.234 0.624 20 30 ACEDLO C[N@@H+](CC(=O)NO)Cc1ccccc1 90741763 537943967 /nfs/dbraw/zinc/94/39/67/537943967.db2.gz MKXIFIJUNVAYFJ-UHFFFAOYSA-N 1 2 194.234 0.624 20 30 ACEDLO CC[C@@]1(C#N)C[NH2+]CCO1 238305711 538253722 /nfs/dbraw/zinc/25/37/22/538253722.db2.gz WKBURGRUFBAICL-SSDOTTSWSA-N 1 2 140.186 0.279 20 30 ACEDLO CC[C@]1(C#N)C[NH2+]CCO1 238300564 538253978 /nfs/dbraw/zinc/25/39/78/538253978.db2.gz WKBURGRUFBAICL-ZETCQYMHSA-N 1 2 140.186 0.279 20 30 ACEDLO C=CC[NH2+][C@@H](C)c1ncn(C)n1 379314130 538336880 /nfs/dbraw/zinc/33/68/80/538336880.db2.gz LLXRFNFKXSYQDD-ZETCQYMHSA-N 1 2 166.228 0.652 20 30 ACEDLO C=CC[NH2+][C@H](C)c1ncn(C)n1 379314129 538337547 /nfs/dbraw/zinc/33/75/47/538337547.db2.gz LLXRFNFKXSYQDD-SSDOTTSWSA-N 1 2 166.228 0.652 20 30 ACEDLO C=CC[N@@H+](C)Cc1nnc(C)[nH]1 379336510 538353260 /nfs/dbraw/zinc/35/32/60/538353260.db2.gz QSZAJZIJWFJWFV-UHFFFAOYSA-N 1 2 166.228 0.731 20 30 ACEDLO C=CC[N@H+](C)Cc1nnc(C)[nH]1 379336510 538353263 /nfs/dbraw/zinc/35/32/63/538353263.db2.gz QSZAJZIJWFJWFV-UHFFFAOYSA-N 1 2 166.228 0.731 20 30 ACEDLO C=C(C)C[N@@H+](C)Cc1cn(C)nn1 379387944 538380488 /nfs/dbraw/zinc/38/04/88/538380488.db2.gz IMRFGLJCYDXYHE-UHFFFAOYSA-N 1 2 180.255 0.823 20 30 ACEDLO C=C(C)C[N@H+](C)Cc1cn(C)nn1 379387944 538380495 /nfs/dbraw/zinc/38/04/95/538380495.db2.gz IMRFGLJCYDXYHE-UHFFFAOYSA-N 1 2 180.255 0.823 20 30 ACEDLO CC#CC[N@H+](C)C[C@@H](O)C(F)(F)F 379387690 538380970 /nfs/dbraw/zinc/38/09/70/538380970.db2.gz IANIGPZGTWLOOM-SSDOTTSWSA-N 1 2 195.184 0.865 20 30 ACEDLO CC#CC[N@@H+](C)C[C@@H](O)C(F)(F)F 379387690 538380974 /nfs/dbraw/zinc/38/09/74/538380974.db2.gz IANIGPZGTWLOOM-SSDOTTSWSA-N 1 2 195.184 0.865 20 30 ACEDLO CC#CC[N@H+](C)C[C@H](O)C(F)(F)F 379387691 538381458 /nfs/dbraw/zinc/38/14/58/538381458.db2.gz IANIGPZGTWLOOM-ZETCQYMHSA-N 1 2 195.184 0.865 20 30 ACEDLO CC#CC[N@@H+](C)C[C@H](O)C(F)(F)F 379387691 538381465 /nfs/dbraw/zinc/38/14/65/538381465.db2.gz IANIGPZGTWLOOM-ZETCQYMHSA-N 1 2 195.184 0.865 20 30 ACEDLO C=C(C)C[N@@H+](C)Cc1n[nH]c(=O)[nH]1 379388183 538382997 /nfs/dbraw/zinc/38/29/97/538382997.db2.gz JAHXNSRQOOAKQG-UHFFFAOYSA-N 1 2 182.227 0.518 20 30 ACEDLO C=C(C)C[N@H+](C)Cc1n[nH]c(=O)[nH]1 379388183 538383003 /nfs/dbraw/zinc/38/30/03/538383003.db2.gz JAHXNSRQOOAKQG-UHFFFAOYSA-N 1 2 182.227 0.518 20 30 ACEDLO C=CCNC(=O)CCc1[nH]cc[nH+]1 379389247 538384518 /nfs/dbraw/zinc/38/45/18/538384518.db2.gz LEEUKMGKPHIUAC-UHFFFAOYSA-N 1 2 179.223 0.645 20 30 ACEDLO C=CCNC(=O)CNc1cccc[nH+]1 379609481 538421797 /nfs/dbraw/zinc/42/17/97/538421797.db2.gz SFKAUPSAOROSOV-UHFFFAOYSA-N 1 2 191.234 0.796 20 30 ACEDLO CC(=O)c1c[nH+]c2n1CCCN2 669371706 538442532 /nfs/dbraw/zinc/44/25/32/538442532.db2.gz RWMJUQICRMLPEM-UHFFFAOYSA-N 1 2 165.196 0.082 20 30 ACEDLO C#CC[N@@H+](C)CCC[NH2+][C@H](C)C(=O)[O-] 328187036 951123537 /nfs/dbraw/zinc/12/35/37/951123537.db2.gz OYNSTJKPHRVFIC-SECBINFHSA-N 1 2 198.266 0.004 20 30 ACEDLO C#CC[N@H+](C)CCC[NH2+][C@H](C)C(=O)[O-] 328187036 951123544 /nfs/dbraw/zinc/12/35/44/951123544.db2.gz OYNSTJKPHRVFIC-SECBINFHSA-N 1 2 198.266 0.004 20 30 ACEDLO C#CC[N@@H+](C)CCC[NH2+][C@@H](C)C(=O)[O-] 328187037 951123787 /nfs/dbraw/zinc/12/37/87/951123787.db2.gz OYNSTJKPHRVFIC-VIFPVBQESA-N 1 2 198.266 0.004 20 30 ACEDLO C#CC[N@H+](C)CCC[NH2+][C@@H](C)C(=O)[O-] 328187037 951123792 /nfs/dbraw/zinc/12/37/92/951123792.db2.gz OYNSTJKPHRVFIC-VIFPVBQESA-N 1 2 198.266 0.004 20 30 ACEDLO CC#CCC[N@@H+](C)CC(=O)OCC 164970684 757009505 /nfs/dbraw/zinc/00/95/05/757009505.db2.gz UHGWXQOSCXNKQB-UHFFFAOYSA-N 1 2 183.251 0.895 20 30 ACEDLO CC#CCC[N@H+](C)CC(=O)OCC 164970684 757009518 /nfs/dbraw/zinc/00/95/18/757009518.db2.gz UHGWXQOSCXNKQB-UHFFFAOYSA-N 1 2 183.251 0.895 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1cn(CC)nn1 404506734 757188417 /nfs/dbraw/zinc/18/84/17/757188417.db2.gz MLWAZWZOBCWKRU-MRVPVSSYSA-N 1 2 178.239 0.409 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1cn(CC)nn1 404506736 757192628 /nfs/dbraw/zinc/19/26/28/757192628.db2.gz MLWAZWZOBCWKRU-QMMMGPOBSA-N 1 2 178.239 0.409 20 30 ACEDLO C#CCC[N@@H+](C)Cc1ncc[nH]1 685967816 757296373 /nfs/dbraw/zinc/29/63/73/757296373.db2.gz PFWLZGNNKRUYNT-UHFFFAOYSA-N 1 2 163.224 0.865 20 30 ACEDLO C#CCC[N@H+](C)Cc1ncc[nH]1 685967816 757296380 /nfs/dbraw/zinc/29/63/80/757296380.db2.gz PFWLZGNNKRUYNT-UHFFFAOYSA-N 1 2 163.224 0.865 20 30 ACEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H]1COCCO1 687715692 757317427 /nfs/dbraw/zinc/31/74/27/757317427.db2.gz RUACZZGBUABCFL-VHSXEESVSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H]1COCCO1 687715692 757317440 /nfs/dbraw/zinc/31/74/40/757317440.db2.gz RUACZZGBUABCFL-VHSXEESVSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@@H](CC#N)[N@H+](C)C[C@H]1COCCO1 687715688 757318687 /nfs/dbraw/zinc/31/86/87/757318687.db2.gz RUACZZGBUABCFL-UWVGGRQHSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H]1COCCO1 687715688 757318701 /nfs/dbraw/zinc/31/87/01/757318701.db2.gz RUACZZGBUABCFL-UWVGGRQHSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@H](CC#N)[N@H+](C)C[C@@H]1COCCO1 687715687 757320188 /nfs/dbraw/zinc/32/01/88/757320188.db2.gz RUACZZGBUABCFL-NXEZZACHSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H]1COCCO1 687715687 757320197 /nfs/dbraw/zinc/32/01/97/757320197.db2.gz RUACZZGBUABCFL-NXEZZACHSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@H](CC#N)[N@H+](C)C[C@H]1COCCO1 687715693 757321223 /nfs/dbraw/zinc/32/12/23/757321223.db2.gz RUACZZGBUABCFL-ZJUUUORDSA-N 1 2 198.266 0.636 20 30 ACEDLO C[C@H](CC#N)[N@@H+](C)C[C@H]1COCCO1 687715693 757321229 /nfs/dbraw/zinc/32/12/29/757321229.db2.gz RUACZZGBUABCFL-ZJUUUORDSA-N 1 2 198.266 0.636 20 30 ACEDLO C#CCOCC[N@@H+](C)[C@H](C)C(=O)OC 688048267 757331334 /nfs/dbraw/zinc/33/13/34/757331334.db2.gz RNWCZKFUPFWWBY-SECBINFHSA-N 1 2 199.250 0.130 20 30 ACEDLO C#CCOCC[N@H+](C)[C@H](C)C(=O)OC 688048267 757331344 /nfs/dbraw/zinc/33/13/44/757331344.db2.gz RNWCZKFUPFWWBY-SECBINFHSA-N 1 2 199.250 0.130 20 30 ACEDLO C#CCOCC[N@@H+](C)[C@@H](C)C(=O)OC 688048269 757333261 /nfs/dbraw/zinc/33/32/61/757333261.db2.gz RNWCZKFUPFWWBY-VIFPVBQESA-N 1 2 199.250 0.130 20 30 ACEDLO C#CCOCC[N@H+](C)[C@@H](C)C(=O)OC 688048269 757333273 /nfs/dbraw/zinc/33/32/73/757333273.db2.gz RNWCZKFUPFWWBY-VIFPVBQESA-N 1 2 199.250 0.130 20 30 ACEDLO C#CCC[N@@H+](C)Cc1cn(C)nn1 689183836 757341439 /nfs/dbraw/zinc/34/14/39/757341439.db2.gz JEHFVBQIEABKKS-UHFFFAOYSA-N 1 2 178.239 0.270 20 30 ACEDLO C#CCC[N@H+](C)Cc1cn(C)nn1 689183836 757341451 /nfs/dbraw/zinc/34/14/51/757341451.db2.gz JEHFVBQIEABKKS-UHFFFAOYSA-N 1 2 178.239 0.270 20 30 ACEDLO COC(C[N@@H+]1CCC[C@H](C#N)C1)OC 693992117 757395920 /nfs/dbraw/zinc/39/59/20/757395920.db2.gz NXURWCCOSGKPOD-SECBINFHSA-N 1 2 198.266 0.841 20 30 ACEDLO COC(C[N@H+]1CCC[C@H](C#N)C1)OC 693992117 757395935 /nfs/dbraw/zinc/39/59/35/757395935.db2.gz NXURWCCOSGKPOD-SECBINFHSA-N 1 2 198.266 0.841 20 30 ACEDLO COC(C[N@@H+]1CCC[C@@H](C#N)C1)OC 693992118 757398770 /nfs/dbraw/zinc/39/87/70/757398770.db2.gz NXURWCCOSGKPOD-VIFPVBQESA-N 1 2 198.266 0.841 20 30 ACEDLO COC(C[N@H+]1CCC[C@@H](C#N)C1)OC 693992118 757398776 /nfs/dbraw/zinc/39/87/76/757398776.db2.gz NXURWCCOSGKPOD-VIFPVBQESA-N 1 2 198.266 0.841 20 30 ACEDLO CC[N@H+](CCC#N)C[C@H]1COCCO1 694611054 757400092 /nfs/dbraw/zinc/40/00/92/757400092.db2.gz ROKXEUINYQRHRW-JTQLQIEISA-N 1 2 198.266 0.637 20 30 ACEDLO CC[N@@H+](CCC#N)C[C@H]1COCCO1 694611054 757400134 /nfs/dbraw/zinc/40/01/34/757400134.db2.gz ROKXEUINYQRHRW-JTQLQIEISA-N 1 2 198.266 0.637 20 30 ACEDLO CC[N@H+](CCC#N)C[C@@H]1COCCO1 694611057 757402063 /nfs/dbraw/zinc/40/20/63/757402063.db2.gz ROKXEUINYQRHRW-SNVBAGLBSA-N 1 2 198.266 0.637 20 30 ACEDLO CC[N@@H+](CCC#N)C[C@@H]1COCCO1 694611057 757402066 /nfs/dbraw/zinc/40/20/66/757402066.db2.gz ROKXEUINYQRHRW-SNVBAGLBSA-N 1 2 198.266 0.637 20 30 ACEDLO C#C[C@@](C)(CC)[NH2+]Cc1nnnn1C 697977692 757445850 /nfs/dbraw/zinc/44/58/50/757445850.db2.gz XBBAGVKNXVFMBO-VIFPVBQESA-N 1 2 193.254 0.102 20 30 ACEDLO C#C[C@](C)(CC)[NH2+]Cc1nnnn1C 697977691 757447681 /nfs/dbraw/zinc/44/76/81/757447681.db2.gz XBBAGVKNXVFMBO-SECBINFHSA-N 1 2 193.254 0.102 20 30 ACEDLO C[C@@](O)(C[NH2+]CCC#N)C(F)(F)F 698585357 757460334 /nfs/dbraw/zinc/46/03/34/757460334.db2.gz HRQYZLQBMXMZKR-ZCFIWIBFSA-N 1 2 196.172 0.803 20 30 ACEDLO C[C@](O)(C[NH2+]CCC#N)C(F)(F)F 698585356 757461499 /nfs/dbraw/zinc/46/14/99/757461499.db2.gz HRQYZLQBMXMZKR-LURJTMIESA-N 1 2 196.172 0.803 20 30 ACEDLO C#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@H]1C 878751500 757508416 /nfs/dbraw/zinc/50/84/16/757508416.db2.gz ZKPMGKCNLZFPSW-OPRDCNLKSA-N 1 2 194.278 0.559 20 30 ACEDLO C#CC[N@H+]1[C@H](C)C(=O)N(C)[C@H](C)[C@H]1C 878751500 757508451 /nfs/dbraw/zinc/50/84/51/757508451.db2.gz ZKPMGKCNLZFPSW-OPRDCNLKSA-N 1 2 194.278 0.559 20 30 ACEDLO C#CC[N@H+]1[C@@H](C)[C@H](C)N(C)C(=O)[C@H]1C 878751499 757508945 /nfs/dbraw/zinc/50/89/45/757508945.db2.gz ZKPMGKCNLZFPSW-LPEHRKFASA-N 1 2 194.278 0.559 20 30 ACEDLO C#CC[N@@H+]1[C@@H](C)[C@H](C)N(C)C(=O)[C@H]1C 878751499 757508979 /nfs/dbraw/zinc/50/89/79/757508979.db2.gz ZKPMGKCNLZFPSW-LPEHRKFASA-N 1 2 194.278 0.559 20 30 ACEDLO C#CC[N@@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@H]1C 878751497 757509213 /nfs/dbraw/zinc/50/92/13/757509213.db2.gz ZKPMGKCNLZFPSW-IVZWLZJFSA-N 1 2 194.278 0.559 20 30 ACEDLO C#CC[N@H+]1[C@H](C)C(=O)N(C)[C@@H](C)[C@H]1C 878751497 757509237 /nfs/dbraw/zinc/50/92/37/757509237.db2.gz ZKPMGKCNLZFPSW-IVZWLZJFSA-N 1 2 194.278 0.559 20 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757627440 /nfs/dbraw/zinc/62/74/40/757627440.db2.gz BVCRAUHLFNMSPN-UHFFFAOYSA-N 1 2 192.222 0.372 20 30 ACEDLO C#CC[N@H+](CC1CC1)[C@H]1CCOC1=O 1117934765 757648719 /nfs/dbraw/zinc/64/87/19/757648719.db2.gz UXKJIOCTHLFIGT-JTQLQIEISA-N 1 2 193.246 0.647 20 30 ACEDLO C#CC[N@@H+](CC1CC1)[C@H]1CCOC1=O 1117934765 757648733 /nfs/dbraw/zinc/64/87/33/757648733.db2.gz UXKJIOCTHLFIGT-JTQLQIEISA-N 1 2 193.246 0.647 20 30 ACEDLO C#CC[N@H+](CC1CC1)[C@@H]1CCOC1=O 1117934766 757651871 /nfs/dbraw/zinc/65/18/71/757651871.db2.gz UXKJIOCTHLFIGT-SNVBAGLBSA-N 1 2 193.246 0.647 20 30 ACEDLO C#CC[N@@H+](CC1CC1)[C@@H]1CCOC1=O 1117934766 757651898 /nfs/dbraw/zinc/65/18/98/757651898.db2.gz UXKJIOCTHLFIGT-SNVBAGLBSA-N 1 2 193.246 0.647 20 30 ACEDLO C=C[C@@H]1OCC[C@H]1[NH2+]Cc1nnc[nH]1 1118564542 757701669 /nfs/dbraw/zinc/70/16/69/757701669.db2.gz PCQPKZXGFWSDIK-SFYZADRCSA-N 1 2 194.238 0.238 20 30 ACEDLO N#CCCCNC(=O)Cc1[nH]cc[nH+]1 1118755125 757710189 /nfs/dbraw/zinc/71/01/89/757710189.db2.gz 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CC[C@H](C#N)NC(=O)Cc1c[nH]c[nH+]1 1119629928 757794939 /nfs/dbraw/zinc/79/49/39/757794939.db2.gz LUZPDSWWFSIQLT-SSDOTTSWSA-N 1 2 192.222 0.371 20 30 ACEDLO N#CCC[C@H](C#N)C[NH2+]CCF 1120480322 757808540 /nfs/dbraw/zinc/80/85/40/757808540.db2.gz QQEWSQSADDVXDW-MRVPVSSYSA-N 1 2 169.203 0.989 20 30 ACEDLO N#CCC[C@@H](C#N)C[NH2+]CCF 1120480323 757809791 /nfs/dbraw/zinc/80/97/91/757809791.db2.gz QQEWSQSADDVXDW-QMMMGPOBSA-N 1 2 169.203 0.989 20 30 ACEDLO CC#CC(=O)NCCc1[nH+]ccn1C 1123924429 757856090 /nfs/dbraw/zinc/85/60/90/757856090.db2.gz DEKSNJAFHJWWCI-UHFFFAOYSA-N 1 2 191.234 0.102 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1cn(C(C)C)nn1 308530761 573255809 /nfs/dbraw/zinc/25/58/09/573255809.db2.gz KTHILQKWSXIXKK-SECBINFHSA-N 1 2 192.266 0.970 20 30 ACEDLO N#C[C@H]([NH3+])Cc1ccn2ncncc12 259402914 573285404 /nfs/dbraw/zinc/28/54/04/573285404.db2.gz BRRVQCPPFVONFG-MRVPVSSYSA-N 1 2 187.206 0.123 20 30 ACEDLO C=CCOCc1nc(C[NH2+]CC)no1 393623369 573305976 /nfs/dbraw/zinc/30/59/76/573305976.db2.gz NTBWARRSFWHVGE-UHFFFAOYSA-N 1 2 197.238 0.882 20 30 ACEDLO COC(=O)[C@H](C)[NH2+][C@H]1CC[C@@H](C#N)C1 308572169 573401661 /nfs/dbraw/zinc/40/16/61/573401661.db2.gz CIHBHXLJVOFDAK-YIZRAAEISA-N 1 2 196.250 0.830 20 30 ACEDLO COCCO[NH+]=Cc1cnc(N)nc1 308574819 573404380 /nfs/dbraw/zinc/40/43/80/573404380.db2.gz MBFQMXHTUGDLIB-UHFFFAOYSA-N 1 2 196.210 0.056 20 30 ACEDLO C#CCC[N@H+](CCC#N)CCOC 82425061 572026705 /nfs/dbraw/zinc/02/67/05/572026705.db2.gz LHWFJJGEQZJBRP-UHFFFAOYSA-N 1 2 180.251 0.872 20 30 ACEDLO C#CCC[N@@H+](CCC#N)CCOC 82425061 572026708 /nfs/dbraw/zinc/02/67/08/572026708.db2.gz LHWFJJGEQZJBRP-UHFFFAOYSA-N 1 2 180.251 0.872 20 30 ACEDLO C=CCO[NH+]=C(N)[C@@H](C)OC 307932490 572787136 /nfs/dbraw/zinc/78/71/36/572787136.db2.gz WACIDWDFXARDPG-ZCFIWIBFSA-N 1 2 158.201 0.496 20 30 ACEDLO C[C@H](CC#N)[NH2+]Cc1cnnn1C 308145925 572854722 /nfs/dbraw/zinc/85/47/22/572854722.db2.gz LPFTWRFLTWRZRZ-SSDOTTSWSA-N 1 2 179.227 0.207 20 30 ACEDLO Cc1[nH]c[nH+]c1C=NN[C@@H](C)CO 308227939 573027220 /nfs/dbraw/zinc/02/72/20/573027220.db2.gz FNZQPOGIGZGVQO-LURJTMIESA-N 1 2 182.227 0.022 20 30 ACEDLO C#CCNC(=O)CCc1c[nH+]c[nH]1 308377496 573380599 /nfs/dbraw/zinc/38/05/99/573380599.db2.gz OMIICSIKXOFTOG-UHFFFAOYSA-N 1 2 177.207 0.092 20 30 ACEDLO C#CCNC(=O)CCc1c[nH]c[nH+]1 308377496 573380602 /nfs/dbraw/zinc/38/06/02/573380602.db2.gz OMIICSIKXOFTOG-UHFFFAOYSA-N 1 2 177.207 0.092 20 30 ACEDLO O=C[C@@H]1CCCn2c[nH+]cc21 107157375 573381196 /nfs/dbraw/zinc/38/11/96/573381196.db2.gz JGKYJGPSOKGSQS-ZETCQYMHSA-N 1 2 150.181 0.959 20 30 ACEDLO COCCON=Cc1[nH+]c[nH]c1C 308370504 573382362 /nfs/dbraw/zinc/38/23/62/573382362.db2.gz PYZHLAYMNAXWQV-UHFFFAOYSA-N 1 2 183.211 0.715 20 30 ACEDLO COC(=O)[C@H](C)[NH2+][C@@H]1CC[C@@H](C#N)C1 308572165 573397515 /nfs/dbraw/zinc/39/75/15/573397515.db2.gz CIHBHXLJVOFDAK-DJLDLDEBSA-N 1 2 196.250 0.830 20 30 ACEDLO C#CC[N@@H+](CC)Cc1nccc(N)n1 308583612 573472443 /nfs/dbraw/zinc/47/24/43/573472443.db2.gz QPDVBWSZOVSKNW-UHFFFAOYSA-N 1 2 190.250 0.514 20 30 ACEDLO C#CC[N@H+](CC)Cc1nccc(N)n1 308583612 573472446 /nfs/dbraw/zinc/47/24/46/573472446.db2.gz QPDVBWSZOVSKNW-UHFFFAOYSA-N 1 2 190.250 0.514 20 30 ACEDLO C#CCN(C)C(=O)CCn1cc[nH+]c1 130706082 573658181 /nfs/dbraw/zinc/65/81/81/573658181.db2.gz WDGVIWSIVQJCGU-UHFFFAOYSA-N 1 2 191.234 0.365 20 30 ACEDLO N/C(CCC1CC1)=[NH+]\O 83926651 573702497 /nfs/dbraw/zinc/70/24/97/573702497.db2.gz MRANZJUNWABQBF-UHFFFAOYSA-N 1 2 128.175 0.923 20 30 ACEDLO C[C@H]([NH2+]CCCC#N)c1ncn(C)n1 308686476 573704196 /nfs/dbraw/zinc/70/41/96/573704196.db2.gz ZQYRMDHYNJERPX-QMMMGPOBSA-N 1 2 193.254 0.769 20 30 ACEDLO C#CCC[NH2+][C@@H](C(=O)OC)C(C)C 43442158 573802594 /nfs/dbraw/zinc/80/25/94/573802594.db2.gz OUOMAVNBKBYVQP-SECBINFHSA-N 1 2 183.251 0.797 20 30 ACEDLO CN(CC#N)C(=O)CCc1[nH]cc[nH+]1 1177995091 761458339 /nfs/dbraw/zinc/45/83/39/761458339.db2.gz PSHRYRQAPBDNFP-UHFFFAOYSA-N 1 2 192.222 0.324 20 30 ACEDLO C#C[C@H](C)NC(=O)[C@@H](C)n1cc[nH+]c1 1177926873 761460442 /nfs/dbraw/zinc/46/04/42/761460442.db2.gz LRAYMJXRMRBIDZ-DTWKUNHWSA-N 1 2 191.234 0.582 20 30 ACEDLO C#C[C@@H](C)NC(=O)[C@@H](C)n1cc[nH+]c1 1177926876 761461446 /nfs/dbraw/zinc/46/14/46/761461446.db2.gz LRAYMJXRMRBIDZ-RKDXNWHRSA-N 1 2 191.234 0.582 20 30 ACEDLO C#CC(=O)NCCCCn1cc[nH+]c1 82266319 1169110107 /nfs/dbraw/zinc/11/01/07/1169110107.db2.gz ZDOFUXLRCSKKQG-UHFFFAOYSA-N 1 2 191.234 0.413 20 30 ACEDLO C#CCC[N@H+]1CC[S@@](=O)CC1(C)C 307215077 673925092 /nfs/dbraw/zinc/92/50/92/673925092.db2.gz KWNNHYGYTHFMJA-CYBMUJFWSA-N 1 2 199.319 0.853 20 30 ACEDLO C#CCC[N@@H+]1CC[S@@](=O)CC1(C)C 307215077 673925096 /nfs/dbraw/zinc/92/50/96/673925096.db2.gz KWNNHYGYTHFMJA-CYBMUJFWSA-N 1 2 199.319 0.853 20 30 ACEDLO C#CCNC(=O)CNc1cccc[nH+]1 307106526 673926048 /nfs/dbraw/zinc/92/60/48/673926048.db2.gz YOIWYUHSIJDXML-UHFFFAOYSA-N 1 2 189.218 0.243 20 30 ACEDLO C#CC[N@@H+](CC)[C@H](C)C(=O)OCC 308435868 673930963 /nfs/dbraw/zinc/93/09/63/673930963.db2.gz WHYJNBAXMCDKQT-SECBINFHSA-N 1 2 183.251 0.893 20 30 ACEDLO C#CC[N@H+](CC)[C@H](C)C(=O)OCC 308435868 673930967 /nfs/dbraw/zinc/93/09/67/673930967.db2.gz WHYJNBAXMCDKQT-SECBINFHSA-N 1 2 183.251 0.893 20 30 ACEDLO C#CC[N@@H+](CC(=O)OCC)C(C)C 49572889 673936598 /nfs/dbraw/zinc/93/65/98/673936598.db2.gz LLGZMIWZEQSZPK-UHFFFAOYSA-N 1 2 183.251 0.893 20 30 ACEDLO C#CC[N@H+](CC(=O)OCC)C(C)C 49572889 673936601 /nfs/dbraw/zinc/93/66/01/673936601.db2.gz LLGZMIWZEQSZPK-UHFFFAOYSA-N 1 2 183.251 0.893 20 30 ACEDLO N#CCC[NH2+]C[C@H](O)C(F)(F)F 236522507 673942275 /nfs/dbraw/zinc/94/22/75/673942275.db2.gz QTMHIRGBDXYEIB-YFKPBYRVSA-N 1 2 182.145 0.413 20 30 ACEDLO C#CC[N@@H+](CC)[C@@H](C)C(=O)OC 307984331 673943810 /nfs/dbraw/zinc/94/38/10/673943810.db2.gz QMCAWWHBHWZYQK-QMMMGPOBSA-N 1 2 169.224 0.503 20 30 ACEDLO C#CC[N@H+](CC)[C@@H](C)C(=O)OC 307984331 673943813 /nfs/dbraw/zinc/94/38/13/673943813.db2.gz QMCAWWHBHWZYQK-QMMMGPOBSA-N 1 2 169.224 0.503 20 30 ACEDLO C=CC[NH+]1CC(N(C)C(=O)C2CC2)C1 1042395067 673965111 /nfs/dbraw/zinc/96/51/11/673965111.db2.gz OIHKFXBFMHJZJX-UHFFFAOYSA-N 1 2 194.278 0.725 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1ncnn1CC 166672462 673967040 /nfs/dbraw/zinc/96/70/40/673967040.db2.gz VGKMCFHWVWAYDH-MRVPVSSYSA-N 1 2 178.239 0.409 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1ncnn1CC 166672367 673967236 /nfs/dbraw/zinc/96/72/36/673967236.db2.gz VGKMCFHWVWAYDH-QMMMGPOBSA-N 1 2 178.239 0.409 20 30 ACEDLO C#CCC[NH2+][C@@H](C(=O)OC)C1CC1 227770163 673969914 /nfs/dbraw/zinc/96/99/14/673969914.db2.gz BTAMWIUQHKFDQU-SECBINFHSA-N 1 2 181.235 0.551 20 30 ACEDLO C#CCC[NH2+][C@H](C(=O)OC)C1CC1 227770168 673970281 /nfs/dbraw/zinc/97/02/81/673970281.db2.gz BTAMWIUQHKFDQU-VIFPVBQESA-N 1 2 181.235 0.551 20 30 ACEDLO C#CCNC(=O)c1cccc2[nH+]ccn12 770419339 674008858 /nfs/dbraw/zinc/00/88/58/674008858.db2.gz ZCYOLMQJHIEXID-UHFFFAOYSA-N 1 2 199.213 0.697 20 30 ACEDLO C#CC[N@@H+]1CCOC[C@@H]1[C@@H]1CCCO1 796340346 674010500 /nfs/dbraw/zinc/01/05/00/674010500.db2.gz LAVANYOHVUEELH-MNOVXSKESA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@H+]1CCOC[C@@H]1[C@@H]1CCCO1 796340346 674010503 /nfs/dbraw/zinc/01/05/03/674010503.db2.gz LAVANYOHVUEELH-MNOVXSKESA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@@H+]1CCOC[C@H]1[C@H]1CCCO1 796340348 674010514 /nfs/dbraw/zinc/01/05/14/674010514.db2.gz LAVANYOHVUEELH-WDEREUQCSA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@H+]1CCOC[C@H]1[C@H]1CCCO1 796340348 674010517 /nfs/dbraw/zinc/01/05/17/674010517.db2.gz LAVANYOHVUEELH-WDEREUQCSA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@@H+]1CCOC[C@@H]1[C@H]1CCCO1 796340345 674010534 /nfs/dbraw/zinc/01/05/34/674010534.db2.gz LAVANYOHVUEELH-GHMZBOCLSA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@H+]1CCOC[C@@H]1[C@H]1CCCO1 796340345 674010537 /nfs/dbraw/zinc/01/05/37/674010537.db2.gz LAVANYOHVUEELH-GHMZBOCLSA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@@H+]1CCOC[C@H]1[C@@H]1CCCO1 796340347 674010614 /nfs/dbraw/zinc/01/06/14/674010614.db2.gz LAVANYOHVUEELH-QWRGUYRKSA-N 1 2 195.262 0.499 20 30 ACEDLO C#CC[N@H+]1CCOC[C@H]1[C@@H]1CCCO1 796340347 674010619 /nfs/dbraw/zinc/01/06/19/674010619.db2.gz LAVANYOHVUEELH-QWRGUYRKSA-N 1 2 195.262 0.499 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1cn(CCC)nn1 714433533 674017625 /nfs/dbraw/zinc/01/76/25/674017625.db2.gz LIUFVQHXKUZFDQ-SECBINFHSA-N 1 2 192.266 0.799 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1cn(CCC)nn1 714433544 674017737 /nfs/dbraw/zinc/01/77/37/674017737.db2.gz LIUFVQHXKUZFDQ-VIFPVBQESA-N 1 2 192.266 0.799 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1cn(C)nn1 715925086 674024254 /nfs/dbraw/zinc/02/42/54/674024254.db2.gz YUGWPEBRBHBOKS-JGVFFNPUSA-N 1 2 196.254 0.013 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1cn(C)nn1 715925085 674024378 /nfs/dbraw/zinc/02/43/78/674024378.db2.gz YUGWPEBRBHBOKS-HTQZYQBOSA-N 1 2 196.254 0.013 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1nn(CC)nc1C 824364093 674030375 /nfs/dbraw/zinc/03/03/75/674030375.db2.gz QWCSEWWDUNLQPJ-MRVPVSSYSA-N 1 2 192.266 0.718 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1nn(CC)nc1C 824364094 674030385 /nfs/dbraw/zinc/03/03/85/674030385.db2.gz QWCSEWWDUNLQPJ-QMMMGPOBSA-N 1 2 192.266 0.718 20 30 ACEDLO C#CCCCNC(=O)Cc1[nH]cc[nH+]1 828995862 674032091 /nfs/dbraw/zinc/03/20/91/674032091.db2.gz WQQZCWVDLDZITB-UHFFFAOYSA-N 1 2 191.234 0.482 20 30 ACEDLO C=C[C@H](C)NC(=O)Cc1[nH]cc[nH+]1 829982567 674032543 /nfs/dbraw/zinc/03/25/43/674032543.db2.gz SIZLANWUWIWCBR-ZETCQYMHSA-N 1 2 179.223 0.643 20 30 ACEDLO C=C[C@@H](C)NC(=O)Cc1[nH]cc[nH+]1 829982565 674032625 /nfs/dbraw/zinc/03/26/25/674032625.db2.gz SIZLANWUWIWCBR-SSDOTTSWSA-N 1 2 179.223 0.643 20 30 ACEDLO Cc1[nH+]cc(C=NN[C@H](C)CO)n1C 853314634 674037838 /nfs/dbraw/zinc/03/78/38/674037838.db2.gz MCFRTRBYXGXQCH-SSDOTTSWSA-N 1 2 196.254 0.033 20 30 ACEDLO Cc1[nH+]cc(C=NN[C@@H](C)CO)n1C 853314652 674037877 /nfs/dbraw/zinc/03/78/77/674037877.db2.gz MCFRTRBYXGXQCH-ZETCQYMHSA-N 1 2 196.254 0.033 20 30 ACEDLO C=C(Cl)CO[NH+]=C(N)CCO 853687928 674038071 /nfs/dbraw/zinc/03/80/71/674038071.db2.gz ZIIZQVXRMWAPOG-UHFFFAOYSA-N 1 2 178.619 0.620 20 30 ACEDLO C=C[C@H](CO)Nc1cc(NC)[nH+]cn1 717475168 674048023 /nfs/dbraw/zinc/04/80/23/674048023.db2.gz JNSBBWYYYXCXCP-SSDOTTSWSA-N 1 2 194.238 0.477 20 30 ACEDLO C=C[C@H](CO)Nc1cc(NC)nc[nH+]1 717475168 674048024 /nfs/dbraw/zinc/04/80/24/674048024.db2.gz JNSBBWYYYXCXCP-SSDOTTSWSA-N 1 2 194.238 0.477 20 30 ACEDLO CC#CC[C@H](CO)[NH2+]Cc1c[nH]cn1 717709693 674049357 /nfs/dbraw/zinc/04/93/57/674049357.db2.gz KHYYNRHQXRYLCX-SECBINFHSA-N 1 2 193.250 0.274 20 30 ACEDLO CC#CC[C@@H](CO)[NH2+]Cc1c[nH]cn1 717709694 674049475 /nfs/dbraw/zinc/04/94/75/674049475.db2.gz KHYYNRHQXRYLCX-VIFPVBQESA-N 1 2 193.250 0.274 20 30 ACEDLO C#CC[C@H](CO)Nc1cc[nH+]c(C)n1 717775319 674051146 /nfs/dbraw/zinc/05/11/46/674051146.db2.gz GWFCWJNBBITLDO-SECBINFHSA-N 1 2 191.234 0.581 20 30 ACEDLO C#CC[C@@H](CO)Nc1cc[nH+]c(C)n1 717775322 674051190 /nfs/dbraw/zinc/05/11/90/674051190.db2.gz GWFCWJNBBITLDO-VIFPVBQESA-N 1 2 191.234 0.581 20 30 ACEDLO C#CC[C@H](CO)[NH2+]Cc1ncc(C)o1 717786266 674051860 /nfs/dbraw/zinc/05/18/60/674051860.db2.gz JQYYNOBIYWRFCP-SECBINFHSA-N 1 2 194.234 0.457 20 30 ACEDLO C#CC[C@@H](CO)[NH2+]Cc1ncc(C)o1 717786268 674051965 /nfs/dbraw/zinc/05/19/65/674051965.db2.gz JQYYNOBIYWRFCP-VIFPVBQESA-N 1 2 194.234 0.457 20 30 ACEDLO C[N@H+](C[C@H](O)CC#N)CC(C)(C)C#N 930567125 674053883 /nfs/dbraw/zinc/05/38/83/674053883.db2.gz FGIKKNOQOFKOFE-SECBINFHSA-N 1 2 195.266 0.743 20 30 ACEDLO C[N@@H+](C[C@H](O)CC#N)CC(C)(C)C#N 930567125 674053885 /nfs/dbraw/zinc/05/38/85/674053885.db2.gz FGIKKNOQOFKOFE-SECBINFHSA-N 1 2 195.266 0.743 20 30 ACEDLO N#CC[C@@H](O)C[N@H+](C1CC1)C1COC1 930597785 674054389 /nfs/dbraw/zinc/05/43/89/674054389.db2.gz KXGIMYVJDCOUHN-SNVBAGLBSA-N 1 2 196.250 0.124 20 30 ACEDLO N#CC[C@@H](O)C[N@@H+](C1CC1)C1COC1 930597785 674054392 /nfs/dbraw/zinc/05/43/92/674054392.db2.gz KXGIMYVJDCOUHN-SNVBAGLBSA-N 1 2 196.250 0.124 20 30 ACEDLO N#CCCNCc1c[nH+]c2n1CCC2 719145888 674064014 /nfs/dbraw/zinc/06/40/14/674064014.db2.gz UCLMEFCFPIFQQK-UHFFFAOYSA-N 1 2 190.250 0.833 20 30 ACEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CC1 1037981474 674076564 /nfs/dbraw/zinc/07/65/64/674076564.db2.gz SOEMLMWINQJQLC-SNVBAGLBSA-N 1 2 192.262 0.220 20 30 ACEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CC1 1037981474 674076565 /nfs/dbraw/zinc/07/65/65/674076565.db2.gz SOEMLMWINQJQLC-SNVBAGLBSA-N 1 2 192.262 0.220 20 30 ACEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CC1 1037981473 674077193 /nfs/dbraw/zinc/07/71/93/674077193.db2.gz SOEMLMWINQJQLC-JTQLQIEISA-N 1 2 192.262 0.220 20 30 ACEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CC1 1037981473 674077194 /nfs/dbraw/zinc/07/71/94/674077194.db2.gz SOEMLMWINQJQLC-JTQLQIEISA-N 1 2 192.262 0.220 20 30 ACEDLO C=CC[NH+]1CC(N(C)C(C)=O)C1 1042385114 674080353 /nfs/dbraw/zinc/08/03/53/674080353.db2.gz PAPMFQIHOGCHLG-UHFFFAOYSA-N 1 2 168.240 0.335 20 30 ACEDLO C=CC[NH+]1CC(N(C)C(=O)CC)C1 1042381213 674080583 /nfs/dbraw/zinc/08/05/83/674080583.db2.gz BVOXFBSDSBYDSS-UHFFFAOYSA-N 1 2 182.267 0.725 20 30 ACEDLO C=CC[NH+]1CC(N(C)C(=O)C(C)C)C1 1042488310 674080609 /nfs/dbraw/zinc/08/06/09/674080609.db2.gz RYGPPXZZFDZUER-UHFFFAOYSA-N 1 2 196.294 0.971 20 30 ACEDLO C=CC[N@@H+](C)CN1CCOC1=O 902229351 674081615 /nfs/dbraw/zinc/08/16/15/674081615.db2.gz RQJHYGWSZJLMKD-UHFFFAOYSA-N 1 2 170.212 0.514 20 30 ACEDLO C=CC[N@H+](C)CN1CCOC1=O 902229351 674081616 /nfs/dbraw/zinc/08/16/16/674081616.db2.gz RQJHYGWSZJLMKD-UHFFFAOYSA-N 1 2 170.212 0.514 20 30 ACEDLO CC1(C[NH+]2CC(O)(CC#N)C2)CC1 306362424 1169473355 /nfs/dbraw/zinc/47/33/55/1169473355.db2.gz SRGIRIDTANEXHK-UHFFFAOYSA-N 1 2 180.251 0.747 20 30 ACEDLO Cc1[nH+]c[nH]c1CNC(=O)CC#N 307193410 1169507192 /nfs/dbraw/zinc/50/71/92/1169507192.db2.gz NTPIKGMHEUWBPZ-UHFFFAOYSA-N 1 2 178.195 0.248 20 30 ACEDLO C[C@H](C#N)C(=O)NCc1c[nH+]cn1C 307395818 1169520692 /nfs/dbraw/zinc/52/06/92/1169520692.db2.gz ACYLKRPTKRZJOO-SSDOTTSWSA-N 1 2 192.222 0.196 20 30 ACEDLO C[C@@H](C#N)C(=O)NCc1c[nH+]cn1C 307395820 1169520816 /nfs/dbraw/zinc/52/08/16/1169520816.db2.gz ACYLKRPTKRZJOO-ZETCQYMHSA-N 1 2 192.222 0.196 20 30 ACEDLO C[C@H](C(=O)NCC#N)n1cc[nH+]c1 307632964 1169533309 /nfs/dbraw/zinc/53/33/09/1169533309.db2.gz QMXZYFOFBAKNDP-SSDOTTSWSA-N 1 2 178.195 0.084 20 30 ACEDLO C[C@@H](C(=O)NCC#N)n1cc[nH+]c1 307632965 1169534089 /nfs/dbraw/zinc/53/40/89/1169534089.db2.gz QMXZYFOFBAKNDP-ZETCQYMHSA-N 1 2 178.195 0.084 20 30 ACEDLO C#CC[N@@H+](CC(=O)OC)CC(C)C 379358824 1169576649 /nfs/dbraw/zinc/57/66/49/1169576649.db2.gz WOCKFKXFFDSANH-UHFFFAOYSA-N 1 2 183.251 0.751 20 30 ACEDLO C#CC[N@H+](CC(=O)OC)CC(C)C 379358824 1169576653 /nfs/dbraw/zinc/57/66/53/1169576653.db2.gz WOCKFKXFFDSANH-UHFFFAOYSA-N 1 2 183.251 0.751 20 30 ACEDLO Cn1nncc1C[NH2+]CC1(C#N)CC1 381562492 1169597586 /nfs/dbraw/zinc/59/75/86/1169597586.db2.gz TWTPIZYJGSTOMG-UHFFFAOYSA-N 1 2 191.238 0.208 20 30 ACEDLO C#CC[N@H+](CC1CC1)[C@@H](C)C(=O)OC 382535012 1169601534 /nfs/dbraw/zinc/60/15/34/1169601534.db2.gz NVSLNRIMHITGKF-VIFPVBQESA-N 1 2 195.262 0.893 20 30 ACEDLO C#CC[N@@H+](CC1CC1)[C@@H](C)C(=O)OC 382535012 1169601539 /nfs/dbraw/zinc/60/15/39/1169601539.db2.gz NVSLNRIMHITGKF-VIFPVBQESA-N 1 2 195.262 0.893 20 30 ACEDLO C#CC[N@H+](CC1CC1)[C@H](C)C(=O)OC 382535009 1169602239 /nfs/dbraw/zinc/60/22/39/1169602239.db2.gz NVSLNRIMHITGKF-SECBINFHSA-N 1 2 195.262 0.893 20 30 ACEDLO C#CC[N@@H+](CC1CC1)[C@H](C)C(=O)OC 382535009 1169602243 /nfs/dbraw/zinc/60/22/43/1169602243.db2.gz NVSLNRIMHITGKF-SECBINFHSA-N 1 2 195.262 0.893 20 30 ACEDLO C=CC[NH+](CC=C)CC[N+](=O)[O-] 388447596 1169627915 /nfs/dbraw/zinc/62/79/15/1169627915.db2.gz WHPKBRSEPVARJA-UHFFFAOYSA-N 1 2 170.212 0.937 20 30 ACEDLO C=C[C@@H](COC)[NH2+]Cc1c[nH]cn1 388615409 1169628789 /nfs/dbraw/zinc/62/87/89/1169628789.db2.gz FJNJSODRRKXULX-QMMMGPOBSA-N 1 2 181.239 0.700 20 30 ACEDLO C=C[C@H](COC)[NH2+]Cc1c[nH]cn1 388615408 1169629956 /nfs/dbraw/zinc/62/99/56/1169629956.db2.gz FJNJSODRRKXULX-MRVPVSSYSA-N 1 2 181.239 0.700 20 30 ACEDLO N#C[C@@H]1C[NH2+]CCN1CCCC1CC1 405986270 1169685786 /nfs/dbraw/zinc/68/57/86/1169685786.db2.gz SNPCNURZIXIASV-LLVKDONJSA-N 1 2 193.294 0.974 20 30 ACEDLO N#C[C@H]1C[NH2+]CCN1CCCC1CC1 405986271 1169686752 /nfs/dbraw/zinc/68/67/52/1169686752.db2.gz SNPCNURZIXIASV-NSHDSACASA-N 1 2 193.294 0.974 20 30 ACEDLO CN(CCC#N)C(=O)Cc1c[nH+]c[nH]1 1262154224 1170125452 /nfs/dbraw/zinc/12/54/52/1170125452.db2.gz ZYPQIMDJBYRAAC-UHFFFAOYSA-N 1 2 192.222 0.324 20 30 ACEDLO CN(CC#N)C(=O)CCc1c[nH]c[nH+]1 1320674959 1170207070 /nfs/dbraw/zinc/20/70/70/1170207070.db2.gz HHACHIDVBBALGM-UHFFFAOYSA-N 1 2 192.222 0.324 20 30 ACEDLO CN(CC#N)C(=O)CCc1c[nH+]c[nH]1 1320674959 1170207075 /nfs/dbraw/zinc/20/70/75/1170207075.db2.gz HHACHIDVBBALGM-UHFFFAOYSA-N 1 2 192.222 0.324 20 30 ACEDLO C[C@@H](C#N)NC(=O)[C@H](C)n1cc[nH+]c1 1320904084 1170209695 /nfs/dbraw/zinc/20/96/95/1170209695.db2.gz DSIUIPOGOZCSAW-YUMQZZPRSA-N 1 2 192.222 0.472 20 30 ACEDLO Cc1[nH+]c[nH]c1CC(=O)N(C)CC#N 1321171516 1170212058 /nfs/dbraw/zinc/21/20/58/1170212058.db2.gz ZLSPUSMEIJTBQY-UHFFFAOYSA-N 1 2 192.222 0.243 20 30 ACEDLO C[C@@H](C#N)NC(=O)[C@@H](C)n1cc[nH+]c1 1320904082 1170212469 /nfs/dbraw/zinc/21/24/69/1170212469.db2.gz 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C[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC#N 1326744773 1170242009 /nfs/dbraw/zinc/24/20/09/1170242009.db2.gz UEDZCVATPGOECH-ZETCQYMHSA-N 1 2 192.222 0.228 20 30 ACEDLO C[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC#N 1326744773 1170242018 /nfs/dbraw/zinc/24/20/18/1170242018.db2.gz UEDZCVATPGOECH-ZETCQYMHSA-N 1 2 192.222 0.228 20 30 ACEDLO C[C@@H](CC(=O)NO)n1cc[nH+]c1 1326619955 1170242362 /nfs/dbraw/zinc/24/23/62/1170242362.db2.gz GKJDEGGMBISCDF-LURJTMIESA-N 1 2 169.184 0.340 20 30 ACEDLO C[C@H](Cc1c[nH]c[nH+]1)C(=O)NCC#N 1326744770 1170242401 /nfs/dbraw/zinc/24/24/01/1170242401.db2.gz UEDZCVATPGOECH-SSDOTTSWSA-N 1 2 192.222 0.228 20 30 ACEDLO C[C@H](Cc1c[nH+]c[nH]1)C(=O)NCC#N 1326744770 1170242408 /nfs/dbraw/zinc/24/24/08/1170242408.db2.gz UEDZCVATPGOECH-SSDOTTSWSA-N 1 2 192.222 0.228 20 30 ACEDLO C[C@H](CC(=O)NO)n1cc[nH+]c1 1326619956 1170242730 /nfs/dbraw/zinc/24/27/30/1170242730.db2.gz GKJDEGGMBISCDF-ZCFIWIBFSA-N 1 2 169.184 0.340 20 30 ACEDLO C[C@@H](C#N)NC(=O)CCc1c[nH]c[nH+]1 1326854487 1170245100 /nfs/dbraw/zinc/24/51/00/1170245100.db2.gz SCWCTPOPXIIACL-ZETCQYMHSA-N 1 2 192.222 0.371 20 30 ACEDLO C[C@@H](C#N)NC(=O)CCc1c[nH+]c[nH]1 1326854487 1170245104 /nfs/dbraw/zinc/24/51/04/1170245104.db2.gz SCWCTPOPXIIACL-ZETCQYMHSA-N 1 2 192.222 0.371 20 30 ACEDLO C#CCC[NH2+][C@H](C(=O)OCC)C1CC1 1327223223 1170247469 /nfs/dbraw/zinc/24/74/69/1170247469.db2.gz KIAUXCDVEHFUHO-JTQLQIEISA-N 1 2 195.262 0.941 20 30 ACEDLO C#CCC[NH2+][C@@H](C(=O)OCC)C1CC1 1327223224 1170248333 /nfs/dbraw/zinc/24/83/33/1170248333.db2.gz KIAUXCDVEHFUHO-SNVBAGLBSA-N 1 2 195.262 0.941 20 30 ACEDLO C#C[C@@](C)(CC)[NH2+]Cc1nnc[nH]1 1327535666 1170249650 /nfs/dbraw/zinc/24/96/50/1170249650.db2.gz RBRIIKBELPJLLN-VIFPVBQESA-N 1 2 178.239 0.696 20 30 ACEDLO C#C[C@](C)(CC)[NH2+]Cc1nnc[nH]1 1327535665 1170250418 /nfs/dbraw/zinc/25/04/18/1170250418.db2.gz RBRIIKBELPJLLN-SECBINFHSA-N 1 2 178.239 0.696 20 30 ACEDLO C=C[C@@H]1OCC[C@H]1[NH2+]Cc1ccn[nH]1 1327562725 1170254042 /nfs/dbraw/zinc/25/40/42/1170254042.db2.gz LCEGVEUCPZIBQM-ZJUUUORDSA-N 1 2 193.250 0.843 20 30 ACEDLO C[C@H](CC#N)NC(=O)Cc1[nH]cc[nH+]1 1327831732 1170255127 /nfs/dbraw/zinc/25/51/27/1170255127.db2.gz NIJGNPQMWOASIE-SSDOTTSWSA-N 1 2 192.222 0.371 20 30 ACEDLO C[C@@H](CC#N)NC(=O)Cc1[nH]cc[nH+]1 1327831735 1170255900 /nfs/dbraw/zinc/25/59/00/1170255900.db2.gz NIJGNPQMWOASIE-ZETCQYMHSA-N 1 2 192.222 0.371 20 30 ACEDLO CN(CCC#N)C(=O)Cc1[nH]cc[nH+]1 1328726747 1170264835 /nfs/dbraw/zinc/26/48/35/1170264835.db2.gz BLURCEAKJVOEDO-UHFFFAOYSA-N 1 2 192.222 0.324 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nncn1C 1329926883 1170273768 /nfs/dbraw/zinc/27/37/68/1170273768.db2.gz XHJVCMPNDRYPQX-JGVFFNPUSA-N 1 2 196.254 0.013 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nncn1C 1329926882 1170273868 /nfs/dbraw/zinc/27/38/68/1170273868.db2.gz XHJVCMPNDRYPQX-HTQZYQBOSA-N 1 2 196.254 0.013 20 30 ACEDLO C[C@@H](CC#N)[NH2+]CCc1c[nH]nn1 1330670936 1170282558 /nfs/dbraw/zinc/28/25/58/1170282558.db2.gz JKWFNVCYEYHVDO-ZETCQYMHSA-N 1 2 179.227 0.239 20 30 ACEDLO C=C[C@H](COC)[NH2+]Cc1ccon1 1330610042 1170282628 /nfs/dbraw/zinc/28/26/28/1170282628.db2.gz PSXLIEHTOIUMMZ-MRVPVSSYSA-N 1 2 182.223 0.965 20 30 ACEDLO C[C@H](CC#N)[NH2+]CCc1c[nH]nn1 1330670935 1170282903 /nfs/dbraw/zinc/28/29/03/1170282903.db2.gz JKWFNVCYEYHVDO-SSDOTTSWSA-N 1 2 179.227 0.239 20 30 ACEDLO C=C[C@@H](COC)[NH2+]Cc1ccon1 1330610043 1170283259 /nfs/dbraw/zinc/28/32/59/1170283259.db2.gz PSXLIEHTOIUMMZ-QMMMGPOBSA-N 1 2 182.223 0.965 20 30 ACEDLO C=C[C@@H](COC)[NH2+]Cc1ncnn1C 1333001800 1170315466 /nfs/dbraw/zinc/31/54/66/1170315466.db2.gz ZOOMONYNANWLTK-QMMMGPOBSA-N 1 2 196.254 0.106 20 30 ACEDLO C=C[C@H](COC)[NH2+]Cc1ncnn1C 1333001798 1170315966 /nfs/dbraw/zinc/31/59/66/1170315966.db2.gz ZOOMONYNANWLTK-MRVPVSSYSA-N 1 2 196.254 0.106 20 30 ACEDLO N#CC1(NC(=O)Cc2c[nH]c[nH+]2)CC1 1333100972 1170318170 /nfs/dbraw/zinc/31/81/70/1170318170.db2.gz QEBHIEROAWWQRF-UHFFFAOYSA-N 1 2 190.206 0.125 20 30 ACEDLO N#CCCCNC(=O)Cc1c[nH]c[nH+]1 1333266209 1170319112 /nfs/dbraw/zinc/31/91/12/1170319112.db2.gz MRQRTJNKIHEACS-UHFFFAOYSA-N 1 2 192.222 0.372 20 30 ACEDLO N#CCn1cc(Cn2cc[nH+]c2)nn1 1333501872 1170324304 /nfs/dbraw/zinc/32/43/04/1170324304.db2.gz ABRXDPULRMOUHO-UHFFFAOYSA-N 1 2 188.194 0.046 20 30 ACEDLO Cn1c[nH+]cc1[C@@H]1C[C@H]1C(=O)NO 1335405426 1170355095 /nfs/dbraw/zinc/35/50/95/1170355095.db2.gz BGNOVARZHGJBCX-PHDIDXHHSA-N 1 2 181.195 0.029 20 30 ACEDLO N#CCCNC(=O)CCc1c[nH]c[nH+]1 1344393986 1170465558 /nfs/dbraw/zinc/46/55/58/1170465558.db2.gz UYPGKNKCVSRMNI-UHFFFAOYSA-N 1 2 192.222 0.372 20 30 ACEDLO N#CCCNC(=O)CCc1c[nH+]c[nH]1 1344393986 1170465562 /nfs/dbraw/zinc/46/55/62/1170465562.db2.gz UYPGKNKCVSRMNI-UHFFFAOYSA-N 1 2 192.222 0.372 20 30 ACEDLO C#CCNC(=O)CCc1[nH+]ccn1C 1346234868 1170478614 /nfs/dbraw/zinc/47/86/14/1170478614.db2.gz UBRHVNFEEDDVPO-UHFFFAOYSA-N 1 2 191.234 0.102 20 30 ACEDLO C=CCNC(=O)CCc1[nH+]ccn1C 1348414951 1170502849 /nfs/dbraw/zinc/50/28/49/1170502849.db2.gz BWJCFGGPOSXRGK-UHFFFAOYSA-N 1 2 193.250 0.655 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/nfs/dbraw/zinc/52/75/45/1170527545.db2.gz OHEPGVFSZNKVJS-MRVPVSSYSA-N 1 2 166.224 0.357 20 30 ACEDLO C=C(CC)C(=O)NCCn1cc[nH+]c1 1518914848 1170618588 /nfs/dbraw/zinc/61/85/88/1170618588.db2.gz WEISFBDWXOHSEB-UHFFFAOYSA-N 1 2 193.250 0.966 20 30 ACEDLO C[C@@H](C#N)C[NH2+]Cc1cccnc1N 1621241774 1170820877 /nfs/dbraw/zinc/82/08/77/1170820877.db2.gz FNFCIAKBMOGCJP-QMMMGPOBSA-N 1 2 190.250 0.913 20 30 ACEDLO C[C@H](C#N)C[NH2+]Cc1cccnc1N 1621241773 1170822285 /nfs/dbraw/zinc/82/22/85/1170822285.db2.gz FNFCIAKBMOGCJP-MRVPVSSYSA-N 1 2 190.250 0.913 20 30 ACEDLO C=C(C)C[NH+]1CC(NC(=O)COC)C1 1753369246 1170975509 /nfs/dbraw/zinc/97/55/09/1170975509.db2.gz LTUGGQCHTXZMBX-UHFFFAOYSA-N 1 2 198.266 0.009 20 30 ACEDLO C=CC[NH+]1CC(NC(=O)CCC)C1 1753369255 1170975625 /nfs/dbraw/zinc/97/56/25/1170975625.db2.gz MEUPNXAHWJQLRZ-UHFFFAOYSA-N 1 2 182.267 0.773 20 30 ACEDLO C[C@@H](C#N)C(=O)N(C)Cc1[nH]cc[nH+]1 70819168 571759124 /nfs/dbraw/zinc/75/91/24/571759124.db2.gz IWJUHWMVHLGBAD-ZETCQYMHSA-N 1 2 192.222 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/nfs/dbraw/zinc/91/65/26/582916526.db2.gz AZYZUQIOYUMKPQ-SNVBAGLBSA-N 1 2 196.294 0.712 20 30 ACEDLO C#CC[N@H+](C)CC(=O)N[C@H](C)C(C)C 792297969 582916529 /nfs/dbraw/zinc/91/65/29/582916529.db2.gz AZYZUQIOYUMKPQ-SNVBAGLBSA-N 1 2 196.294 0.712 20 30 ACEDLO C#CC[N@@H+](C)CC(=O)Nc1ccon1 792305323 582917040 /nfs/dbraw/zinc/91/70/40/582917040.db2.gz HOFUUJMRZORDRU-UHFFFAOYSA-N 1 2 193.206 0.178 20 30 ACEDLO C#CC[N@H+](C)CC(=O)Nc1ccon1 792305323 582917041 /nfs/dbraw/zinc/91/70/41/582917041.db2.gz HOFUUJMRZORDRU-UHFFFAOYSA-N 1 2 193.206 0.178 20 30 ACEDLO C#CC[N@@H+](C)CC(=O)NC1CCCC1 792298523 582917354 /nfs/dbraw/zinc/91/73/54/582917354.db2.gz QPQZCYPXFZOKDV-UHFFFAOYSA-N 1 2 194.278 0.610 20 30 ACEDLO C#CC[N@H+](C)CC(=O)NC1CCCC1 792298523 582917356 /nfs/dbraw/zinc/91/73/56/582917356.db2.gz QPQZCYPXFZOKDV-UHFFFAOYSA-N 1 2 194.278 0.610 20 30 ACEDLO C#CC[N@@H+](C)Cc1cc(C)n(C)n1 792305958 582917671 /nfs/dbraw/zinc/91/76/71/582917671.db2.gz NFCJXBDATTWKTH-UHFFFAOYSA-N 1 2 177.251 0.794 20 30 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/nfs/dbraw/zinc/91/98/56/582919856.db2.gz NSCLKGKSIUCIMY-QMMMGPOBSA-N 1 2 191.234 0.480 20 30 ACEDLO C#CC(C)(C)[N@H+](C)Cc1n[nH]c(=O)[nH]1 794578873 582920272 /nfs/dbraw/zinc/92/02/72/582920272.db2.gz LWTCNSZFPLBDLI-UHFFFAOYSA-N 1 2 194.238 0.354 20 30 ACEDLO C#CC(C)(C)[N@@H+](C)Cc1n[nH]c(=O)[nH]1 794578873 582920274 /nfs/dbraw/zinc/92/02/74/582920274.db2.gz LWTCNSZFPLBDLI-UHFFFAOYSA-N 1 2 194.238 0.354 20 30 ACEDLO C#CC(C)(C)[N@@H+](C)Cc1cn(C)nn1 794575222 582920949 /nfs/dbraw/zinc/92/09/49/582920949.db2.gz UAUDSHFLWAHKDD-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO C#CC(C)(C)[N@H+](C)Cc1cn(C)nn1 794575222 582920952 /nfs/dbraw/zinc/92/09/52/582920952.db2.gz UAUDSHFLWAHKDD-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO COCCN(C)N=Cc1c[nH+]cn1C 794966329 582923028 /nfs/dbraw/zinc/92/30/28/582923028.db2.gz OOFLKOMWPIGSOO-UHFFFAOYSA-N 1 2 196.254 0.332 20 30 ACEDLO c1ncc(N=NCc2[nH]cc[nH+]2)cn1 794973232 582922535 /nfs/dbraw/zinc/92/25/35/582922535.db2.gz SEWIVGFAGCTPLS-UHFFFAOYSA-N 1 2 188.194 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/nfs/dbraw/zinc/92/57/73/582925773.db2.gz QSUDDOLLVQMUFJ-UHFFFAOYSA-N 1 2 193.250 0.491 20 30 ACEDLO CC1(C#N)C[NH+](CCC2OCCO2)C1 798193716 582930048 /nfs/dbraw/zinc/93/00/48/582930048.db2.gz NNQKYPHFKCYGFM-UHFFFAOYSA-N 1 2 196.250 0.595 20 30 ACEDLO C#CCN(CC#N)CCn1cc[nH+]c1 799201717 582933093 /nfs/dbraw/zinc/93/30/93/582933093.db2.gz VCLOGANVTOXKBU-UHFFFAOYSA-N 1 2 188.234 0.342 20 30 ACEDLO CC#CC(=O)N[C@H](C)Cn1cc[nH+]c1 801132476 582935241 /nfs/dbraw/zinc/93/52/41/582935241.db2.gz ITJBKEDZVFHPHB-SECBINFHSA-N 1 2 191.234 0.411 20 30 ACEDLO CC#CC(=O)N[C@@H](C)Cn1cc[nH+]c1 801132477 582935451 /nfs/dbraw/zinc/93/54/51/582935451.db2.gz ITJBKEDZVFHPHB-VIFPVBQESA-N 1 2 191.234 0.411 20 30 ACEDLO C[C@H](C#N)OCCOCc1[nH]cc[nH+]1 801658693 582937060 /nfs/dbraw/zinc/93/70/60/582937060.db2.gz GPEKWSATEDANKE-MRVPVSSYSA-N 1 2 195.222 0.855 20 30 ACEDLO C[C@@H](C#N)OCCOCc1[nH]cc[nH+]1 801658694 582936985 /nfs/dbraw/zinc/93/69/85/582936985.db2.gz GPEKWSATEDANKE-QMMMGPOBSA-N 1 2 195.222 0.855 20 30 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582941443 /nfs/dbraw/zinc/94/14/43/582941443.db2.gz PBYQVZSTCHNXKJ-VHSXEESVSA-N 1 2 194.278 0.766 20 30 ACEDLO C#C[C@@H](C)[N@@H+](C)CN1CC[C@H](C)C1=O 840058336 582941446 /nfs/dbraw/zinc/94/14/46/582941446.db2.gz PBYQVZSTCHNXKJ-VHSXEESVSA-N 1 2 194.278 0.766 20 30 ACEDLO C#C[C@H](C)[N@H+](C)CN1CC[C@@H](C)C1=O 840058337 582941568 /nfs/dbraw/zinc/94/15/68/582941568.db2.gz PBYQVZSTCHNXKJ-ZJUUUORDSA-N 1 2 194.278 0.766 20 30 ACEDLO C#C[C@H](C)[N@@H+](C)CN1CC[C@@H](C)C1=O 840058337 582941570 /nfs/dbraw/zinc/94/15/70/582941570.db2.gz PBYQVZSTCHNXKJ-ZJUUUORDSA-N 1 2 194.278 0.766 20 30 ACEDLO C#CCCNC(=O)CCc1[nH]cc[nH+]1 806855234 582941658 /nfs/dbraw/zinc/94/16/58/582941658.db2.gz DJHPBIQXZUQZOL-UHFFFAOYSA-N 1 2 191.234 0.482 20 30 ACEDLO C#C[C@H](C)NC(=O)Cc1c[nH+]cn1C 807273873 582946434 /nfs/dbraw/zinc/94/64/34/582946434.db2.gz CJEFWHZAJZSEMI-QMMMGPOBSA-N 1 2 191.234 0.101 20 30 ACEDLO C#C[C@@H](C)NC(=O)Cc1c[nH+]cn1C 807273872 582946851 /nfs/dbraw/zinc/94/68/51/582946851.db2.gz 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308428675 697771560 /nfs/dbraw/zinc/77/15/60/697771560.db2.gz SIGOSISBHNRNIT-VIFPVBQESA-N 1 2 183.251 0.893 20 30 ACEDLO C[N@@H+](CCC#N)CCOCCC#N 378854489 697790273 /nfs/dbraw/zinc/79/02/73/697790273.db2.gz IYRKAEJCANMWDG-UHFFFAOYSA-N 1 2 181.239 0.762 20 30 ACEDLO C[N@H+](CCC#N)CCOCCC#N 378854489 697790276 /nfs/dbraw/zinc/79/02/76/697790276.db2.gz IYRKAEJCANMWDG-UHFFFAOYSA-N 1 2 181.239 0.762 20 30 ACEDLO C#CC(C)(C)[N@@H+](C)CC(=O)OC 379330195 697824758 /nfs/dbraw/zinc/82/47/58/697824758.db2.gz WYBRUJHCTVXWLK-UHFFFAOYSA-N 1 2 169.224 0.503 20 30 ACEDLO C#CC(C)(C)[N@H+](C)CC(=O)OC 379330195 697824762 /nfs/dbraw/zinc/82/47/62/697824762.db2.gz WYBRUJHCTVXWLK-UHFFFAOYSA-N 1 2 169.224 0.503 20 30 ACEDLO C#CC[N@@H+](CC)Cc1cc[nH]n1 379333985 697828169 /nfs/dbraw/zinc/82/81/69/697828169.db2.gz LBAHNWHAHGVLCM-UHFFFAOYSA-N 1 2 163.224 0.865 20 30 ACEDLO C#CC[N@H+](CC)Cc1cc[nH]n1 379333985 697828172 /nfs/dbraw/zinc/82/81/72/697828172.db2.gz LBAHNWHAHGVLCM-UHFFFAOYSA-N 1 2 163.224 0.865 20 30 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/nfs/dbraw/zinc/90/67/60/697906760.db2.gz MYBHKVGGXNDCPH-UHFFFAOYSA-N 1 2 192.222 0.650 20 30 ACEDLO C[C@@H](C#N)OCCn1cc[nH+]c1 381935599 697916536 /nfs/dbraw/zinc/91/65/36/697916536.db2.gz SNAIPRKTSKEBSQ-QMMMGPOBSA-N 1 2 165.196 0.812 20 30 ACEDLO C[C@H](C#N)OCCn1cc[nH+]c1 381935590 697916721 /nfs/dbraw/zinc/91/67/21/697916721.db2.gz SNAIPRKTSKEBSQ-MRVPVSSYSA-N 1 2 165.196 0.812 20 30 ACEDLO CO[NH+]=Cc1cnc(N(C)C)nc1 382400455 697923873 /nfs/dbraw/zinc/92/38/73/697923873.db2.gz PTAVQYCASWDHCP-UHFFFAOYSA-N 1 2 180.211 0.523 20 30 ACEDLO C#CCC[NH2+][C@](C)(CC)C(=O)OC 388251555 697947320 /nfs/dbraw/zinc/94/73/20/697947320.db2.gz WYTCRCYYJKXFIM-SNVBAGLBSA-N 1 2 183.251 0.941 20 30 ACEDLO C#CCC[NH2+][C@@](C)(CC)C(=O)OC 388251542 697947389 /nfs/dbraw/zinc/94/73/89/697947389.db2.gz WYTCRCYYJKXFIM-JTQLQIEISA-N 1 2 183.251 0.941 20 30 ACEDLO C#CC[N@@H+](CC)Cc1cnnn1C 388589022 697975384 /nfs/dbraw/zinc/97/53/84/697975384.db2.gz KHYXUNUUQNISIS-UHFFFAOYSA-N 1 2 178.239 0.270 20 30 ACEDLO 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/nfs/dbraw/zinc/05/43/16/698054316.db2.gz IYYCAZIMVSIRHZ-SNVBAGLBSA-N 1 2 183.251 0.357 20 30 ACEDLO C=C[C@H](CO)[NH2+]Cc1nonc1C 717446204 698064161 /nfs/dbraw/zinc/06/41/61/698064161.db2.gz JJONDZMKVAHGQB-SSDOTTSWSA-N 1 2 183.211 0.015 20 30 ACEDLO CCN1CCC[C@@H]([NH2+]CCC#N)C1=O 722358201 698071494 /nfs/dbraw/zinc/07/14/94/698071494.db2.gz ZSAQVNIWTKLBTB-SECBINFHSA-N 1 2 195.266 0.501 20 30 ACEDLO CCN1CCC[C@H]([NH2+]CCC#N)C1=O 722358202 698071417 /nfs/dbraw/zinc/07/14/17/698071417.db2.gz ZSAQVNIWTKLBTB-VIFPVBQESA-N 1 2 195.266 0.501 20 30 ACEDLO CC#CC(=O)N1CC(n2cc[nH+]c2)C1 801156945 698100124 /nfs/dbraw/zinc/10/01/24/698100124.db2.gz LGBQNDUCDMJUBT-UHFFFAOYSA-N 1 2 189.218 0.290 20 30 ACEDLO C#CC1CC[NH+](Cc2cnn[nH]2)CC1 830350690 698113437 /nfs/dbraw/zinc/11/34/37/698113437.db2.gz GLSQPXCBVBYXTE-UHFFFAOYSA-N 1 2 190.250 0.650 20 30 ACEDLO C#CC1CC[NH+](Cc2c[nH]nn2)CC1 830350690 698113440 /nfs/dbraw/zinc/11/34/40/698113440.db2.gz GLSQPXCBVBYXTE-UHFFFAOYSA-N 1 2 190.250 0.650 20 30 ACEDLO C#CCNC(=O)C[NH2+][C@H](CC)CC#N 846992188 698123671 /nfs/dbraw/zinc/12/36/71/698123671.db2.gz KILRPNSSCIFEOQ-SECBINFHSA-N 1 2 193.250 0.018 20 30 ACEDLO C#CCNC(=O)C[NH2+][C@@H](CC)CC#N 846992201 698123776 /nfs/dbraw/zinc/12/37/76/698123776.db2.gz KILRPNSSCIFEOQ-VIFPVBQESA-N 1 2 193.250 0.018 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1ncco1 926728746 698177027 /nfs/dbraw/zinc/17/70/27/698177027.db2.gz WZYYSHHCQFMMHQ-JGVFFNPUSA-N 1 2 182.223 0.872 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1ncco1 926728745 698177057 /nfs/dbraw/zinc/17/70/57/698177057.db2.gz WZYYSHHCQFMMHQ-HTQZYQBOSA-N 1 2 182.223 0.872 20 30 ACEDLO C#CC1(O)C[NH+](CCC=C)C1 934448354 698185803 /nfs/dbraw/zinc/18/58/03/698185803.db2.gz RRDTWCXTLNTLQG-UHFFFAOYSA-N 1 2 151.209 0.242 20 30 ACEDLO C#CC1(O)C[NH+](CC[C@@H]2CCCO2)C1 934447943 698185795 /nfs/dbraw/zinc/18/57/95/698185795.db2.gz GWYRXUPBYLFTBR-JTQLQIEISA-N 1 2 195.262 0.235 20 30 ACEDLO C#CC1(O)C[NH+]([C@@H]2C=CCCC2)C1 934444744 698185756 /nfs/dbraw/zinc/18/57/56/698185756.db2.gz LIDMTGKOIIDRKY-SNVBAGLBSA-N 1 2 177.247 0.775 20 30 ACEDLO C#CC1(O)C[NH+](CCCCOC)C1 934443987 698185782 /nfs/dbraw/zinc/18/57/82/698185782.db2.gz AFFQIQYTDMCTRT-UHFFFAOYSA-N 1 2 183.251 0.093 20 30 ACEDLO C#CC1(O)C[NH+](CC[C@H]2CCCO2)C1 934447945 698185785 /nfs/dbraw/zinc/18/57/85/698185785.db2.gz GWYRXUPBYLFTBR-SNVBAGLBSA-N 1 2 195.262 0.235 20 30 ACEDLO C#CC1(O)C[NH+](CCCCCOC)C1 934444691 698185854 /nfs/dbraw/zinc/18/58/54/698185854.db2.gz KQKQTHXIRDXIFM-UHFFFAOYSA-N 1 2 197.278 0.483 20 30 ACEDLO C#CC1(O)C[NH+]([C@H]2C=CCCC2)C1 934444742 698185895 /nfs/dbraw/zinc/18/58/95/698185895.db2.gz LIDMTGKOIIDRKY-JTQLQIEISA-N 1 2 177.247 0.775 20 30 ACEDLO C#CC1(O)C[NH+](CCCSC)C1 934447991 698185942 /nfs/dbraw/zinc/18/59/42/698185942.db2.gz OQSMMNOCSLMIHB-UHFFFAOYSA-N 1 2 185.292 0.419 20 30 ACEDLO C#CC1(O)C[NH+](CCCCCF)C1 934448293 698186008 /nfs/dbraw/zinc/18/60/08/698186008.db2.gz KLAMWXHSGYGBKE-UHFFFAOYSA-N 1 2 185.242 0.806 20 30 ACEDLO C#CC1(O)C[NH+](C[C@@H](CC)OC)C1 934450729 698186355 /nfs/dbraw/zinc/18/63/55/698186355.db2.gz POSPMSIJQVYIMB-SECBINFHSA-N 1 2 183.251 0.091 20 30 ACEDLO C#CC1(O)C[NH+](C[C@H](CC)OC)C1 934450730 698186385 /nfs/dbraw/zinc/18/63/85/698186385.db2.gz POSPMSIJQVYIMB-VIFPVBQESA-N 1 2 183.251 0.091 20 30 ACEDLO C#CC1(O)C[NH+](C[C@H](OC)C2CC2)C1 934450715 698186427 /nfs/dbraw/zinc/18/64/27/698186427.db2.gz OXEDFYVDWJTOBN-JTQLQIEISA-N 1 2 195.262 0.091 20 30 ACEDLO C#CC1(O)C[NH+](C[C@@H](OC)C2CC2)C1 934450716 698186458 /nfs/dbraw/zinc/18/64/58/698186458.db2.gz OXEDFYVDWJTOBN-SNVBAGLBSA-N 1 2 195.262 0.091 20 30 ACEDLO C#CCC[NH+]1CC(NC(=O)C(C)C)C1 1030113809 698192558 /nfs/dbraw/zinc/19/25/58/698192558.db2.gz WOZXCNDWRBXFFO-UHFFFAOYSA-N 1 2 194.278 0.466 20 30 ACEDLO C/[NH+]=C\c1cn(C[C@H]2CCOC2)nn1 536960423 325673672 /nfs/dbraw/zinc/67/36/72/325673672.db2.gz VMCOIXSLPLSREU-YXSUAUNDSA-N 1 2 194.238 0.363 20 30 ACEDLO CC#CC[N@@H+]1C[C@H](C)O[C@@H](CO)C1 230012705 133423635 /nfs/dbraw/zinc/42/36/35/133423635.db2.gz HELQPQPAIDIAAD-VHSXEESVSA-N 1 2 183.251 0.091 20 30 ACEDLO CC#CC[N@H+]1C[C@H](C)O[C@@H](CO)C1 230012705 133423636 /nfs/dbraw/zinc/42/36/36/133423636.db2.gz HELQPQPAIDIAAD-VHSXEESVSA-N 1 2 183.251 0.091 20 30 ACEDLO C[C@H]1CC[N@H+](CC#N)[C@H]1CO 299913741 133426150 /nfs/dbraw/zinc/42/61/50/133426150.db2.gz RCKMGILWNPHKRL-YUMQZZPRSA-N 1 2 154.213 0.213 20 30 ACEDLO C[C@H]1CC[N@@H+](CC#N)[C@H]1CO 299913741 133426151 /nfs/dbraw/zinc/42/61/51/133426151.db2.gz RCKMGILWNPHKRL-YUMQZZPRSA-N 1 2 154.213 0.213 20 30 ACEDLO Cn1cc[nH+]c1CN1CC(C)(C#N)C1 335768138 133437844 /nfs/dbraw/zinc/43/78/44/133437844.db2.gz NDMTWIIHIBVMPJ-UHFFFAOYSA-N 1 2 190.250 0.766 20 30 ACEDLO N#CC[N@@H+]1CC[C@@H]([C@H]2CCOC2)C1 336354191 133439774 /nfs/dbraw/zinc/43/97/74/133439774.db2.gz UEVGAVKYKICVIS-ZJUUUORDSA-N 1 2 180.251 0.868 20 30 ACEDLO N#CC[N@H+]1CC[C@@H]([C@H]2CCOC2)C1 336354191 133439775 /nfs/dbraw/zinc/43/97/75/133439775.db2.gz UEVGAVKYKICVIS-ZJUUUORDSA-N 1 2 180.251 0.868 20 30 ACEDLO C=CCNC(=O)c1c[nH+]c(C)[nH]1 82268114 136410309 /nfs/dbraw/zinc/41/03/09/136410309.db2.gz HQVIQOPWOOFRIZ-UHFFFAOYSA-N 1 2 165.196 0.634 20 30 ACEDLO C[N@H+](CC#N)[C@H]1CCCC[C@@H]1O 17176305 343046470 /nfs/dbraw/zinc/04/64/70/343046470.db2.gz CZBCGGZQZJHMDJ-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[N@@H+](CC#N)[C@H]1CCCC[C@@H]1O 17176305 343046471 /nfs/dbraw/zinc/04/64/71/343046471.db2.gz CZBCGGZQZJHMDJ-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H]([NH2+]CC#N)C1CC1 35733624 343137721 /nfs/dbraw/zinc/13/77/21/343137721.db2.gz UQGJGCMFKBXRSN-LURJTMIESA-N 1 2 124.187 0.898 20 30 ACEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC(C)C 36781785 343150772 /nfs/dbraw/zinc/15/07/72/343150772.db2.gz KMDRZDMQVSIEQE-SECBINFHSA-N 1 2 197.282 0.793 20 30 ACEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC 37224916 343163100 /nfs/dbraw/zinc/16/31/00/343163100.db2.gz HPTBLOWKLAZCSN-SSDOTTSWSA-N 1 2 169.228 0.014 20 30 ACEDLO CC(C)NC(=O)C[NH2+][C@@H](C)CC#N 37871485 343179464 /nfs/dbraw/zinc/17/94/64/343179464.db2.gz NNQMINZZHVZTKT-QMMMGPOBSA-N 1 2 183.255 0.403 20 30 ACEDLO CCNC(=O)C[NH2+][C@H](C)CC#N 37871482 343179477 /nfs/dbraw/zinc/17/94/77/343179477.db2.gz YHKLSKBBPAMFNZ-SSDOTTSWSA-N 1 2 169.228 0.014 20 30 ACEDLO CCC[N@@H+](CCC#N)CC(=O)N(C)C 42267613 343239286 /nfs/dbraw/zinc/23/92/86/343239286.db2.gz DJINAQFOUHUFPE-UHFFFAOYSA-N 1 2 197.282 0.700 20 30 ACEDLO C[C@H](C#N)C[N@H+](C)CCn1cccn1 42324840 343240164 /nfs/dbraw/zinc/24/01/64/343240164.db2.gz WILZVEHZBOXWBE-SNVBAGLBSA-N 1 2 192.266 0.975 20 30 ACEDLO CC[N@H+](CC#N)C[C@@H]1CCOC1 44348763 343263605 /nfs/dbraw/zinc/26/36/05/343263605.db2.gz WCUGJSWJDYHTIS-VIFPVBQESA-N 1 2 168.240 0.868 20 30 ACEDLO CC[N@@H+](CC#N)C[C@@H]1CCOC1 44348763 343263606 /nfs/dbraw/zinc/26/36/06/343263606.db2.gz WCUGJSWJDYHTIS-VIFPVBQESA-N 1 2 168.240 0.868 20 30 ACEDLO C[N@H+](CC#N)CC1CCOCC1 52172794 343301338 /nfs/dbraw/zinc/30/13/38/343301338.db2.gz PNGTUKCKHYRUQQ-UHFFFAOYSA-N 1 2 168.240 0.868 20 30 ACEDLO C[N@@H+](CC#N)CC1CCOCC1 52172794 343301339 /nfs/dbraw/zinc/30/13/39/343301339.db2.gz PNGTUKCKHYRUQQ-UHFFFAOYSA-N 1 2 168.240 0.868 20 30 ACEDLO Cc1n[nH]cc1C[NH2+]C[C@H](C)C#N 54180844 343319984 /nfs/dbraw/zinc/31/99/84/343319984.db2.gz ULVUMLCGBIXQND-SSDOTTSWSA-N 1 2 178.239 0.967 20 30 ACEDLO CC[C@@H](C(N)=O)[N@@H+](CC)C[C@@H](C)C#N 61677420 343358848 /nfs/dbraw/zinc/35/88/48/343358848.db2.gz ODHMGUWVEQNBKC-IUCAKERBSA-N 1 2 197.282 0.732 20 30 ACEDLO CC[C@H](C(N)=O)[N@H+](CC)CCC#N 61677423 343359133 /nfs/dbraw/zinc/35/91/33/343359133.db2.gz CTZBKFPDJCUFAM-MRVPVSSYSA-N 1 2 183.255 0.486 20 30 ACEDLO N/C(C[NH+]1Cc2ccccc2C1)=N\O 60246764 343352155 /nfs/dbraw/zinc/35/21/55/343352155.db2.gz VOQOJEBXNBUQDP-UHFFFAOYSA-N 1 2 191.234 0.749 20 30 ACEDLO N#CC1CC[NH+]([C@H]2CCOC2=O)CC1 70212630 343479341 /nfs/dbraw/zinc/47/93/41/343479341.db2.gz UUSNIEQXJHRZJR-VIFPVBQESA-N 1 2 194.234 0.537 20 30 ACEDLO C#CC(=O)N(C)Cc1[nH]cc[nH+]1 70819017 343532948 /nfs/dbraw/zinc/53/29/48/343532948.db2.gz 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171174208 /nfs/dbraw/zinc/17/42/08/171174208.db2.gz NTRNTMCVMHUZEA-MRVPVSSYSA-N 1 2 167.208 0.257 20 30 in-vitro ACEDLO CC#CC[NH2+][C@H](C)c1nncn1C 51663763 171194626 /nfs/dbraw/zinc/19/46/26/171194626.db2.gz UZVLAHLBGPMTET-MRVPVSSYSA-N 1 2 178.239 0.489 20 30 ACEDLO N#CCC[NH+]1CCSCC1 14984281 171202767 /nfs/dbraw/zinc/20/27/67/171202767.db2.gz STJMPDJDCCJJLT-UHFFFAOYSA-N 1 2 156.254 0.949 20 30 ACEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1CCCC1 157063427 344100039 /nfs/dbraw/zinc/10/00/39/344100039.db2.gz PRAZTDFOCCOVRA-VIFPVBQESA-N 1 2 195.266 0.501 20 30 ACEDLO CCN(CC)C(=O)C[NH2+][C@H](C)CC#N 157066198 344100060 /nfs/dbraw/zinc/10/00/60/344100060.db2.gz KROVEIBREIJWEC-SECBINFHSA-N 1 2 197.282 0.747 20 30 ACEDLO CCN(CC)C(=O)C[NH2+][C@@H](C)CC#N 157066117 344100023 /nfs/dbraw/zinc/10/00/23/344100023.db2.gz KROVEIBREIJWEC-VIFPVBQESA-N 1 2 197.282 0.747 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1cn[nH]c1C 166379816 344280522 /nfs/dbraw/zinc/28/05/22/344280522.db2.gz YZKLHYRPWXFIGK-ZETCQYMHSA-N 1 2 163.224 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343961974 /nfs/dbraw/zinc/96/19/74/343961974.db2.gz GSFDRBJHBVDBDL-ZETCQYMHSA-N 1 2 155.197 0.120 20 30 ACEDLO C=C(C)C(=O)[C@H]1COCC[NH2+]1 135416739 343962198 /nfs/dbraw/zinc/96/21/98/343962198.db2.gz GSFDRBJHBVDBDL-SSDOTTSWSA-N 1 2 155.197 0.120 20 30 ACEDLO N#CCCOCC[NH+]1CCOCC1 141723348 344007758 /nfs/dbraw/zinc/00/77/58/344007758.db2.gz XWBPILCPRFFSME-UHFFFAOYSA-N 1 2 184.239 0.249 20 30 ACEDLO CC#CC[NH+]1CCN(C(C)=O)CC1 149884994 344072787 /nfs/dbraw/zinc/07/27/87/344072787.db2.gz CDVZFQRTKIUPMK-UHFFFAOYSA-N 1 2 180.251 0.174 20 30 ACEDLO CC(C)CNC(=O)C[NH2+][C@@H](C)CC#N 157066984 344099841 /nfs/dbraw/zinc/09/98/41/344099841.db2.gz JKKONYLUDMVLEH-VIFPVBQESA-N 1 2 197.282 0.650 20 30 ACEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCCC1 157063574 344099989 /nfs/dbraw/zinc/09/99/89/344099989.db2.gz PRAZTDFOCCOVRA-SECBINFHSA-N 1 2 195.266 0.501 20 30 ACEDLO CC(C)CNC(=O)C[NH2+][C@H](C)CC#N 157067137 344100001 /nfs/dbraw/zinc/10/00/01/344100001.db2.gz JKKONYLUDMVLEH-SECBINFHSA-N 1 2 197.282 0.650 20 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ICLXTTNEFIWNHO-JGVFFNPUSA-N 1 2 195.266 0.545 20 30 ACEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)NC1CC1 161845074 344199509 /nfs/dbraw/zinc/19/95/09/344199509.db2.gz ICLXTTNEFIWNHO-YUMQZZPRSA-N 1 2 195.266 0.545 20 30 ACEDLO C[C@H]([NH2+][C@H](C)CC#N)C(=O)NC1CC1 161845193 344199531 /nfs/dbraw/zinc/19/95/31/344199531.db2.gz ICLXTTNEFIWNHO-SFYZADRCSA-N 1 2 195.266 0.545 20 30 ACEDLO CC[N@H+](CCCO)[C@H](C)C#N 164190487 344239163 /nfs/dbraw/zinc/23/91/63/344239163.db2.gz XFIHUKFNPDZYSL-MRVPVSSYSA-N 1 2 156.229 0.603 20 30 ACEDLO CC[N@@H+](CCCO)[C@H](C)C#N 164190487 344239165 /nfs/dbraw/zinc/23/91/65/344239165.db2.gz XFIHUKFNPDZYSL-MRVPVSSYSA-N 1 2 156.229 0.603 20 30 ACEDLO CC[N@H+](CCCO)[C@@H](C)C#N 164190363 344239363 /nfs/dbraw/zinc/23/93/63/344239363.db2.gz XFIHUKFNPDZYSL-QMMMGPOBSA-N 1 2 156.229 0.603 20 30 ACEDLO CC[N@@H+](CCCO)[C@@H](C)C#N 164190363 344239366 /nfs/dbraw/zinc/23/93/66/344239366.db2.gz XFIHUKFNPDZYSL-QMMMGPOBSA-N 1 2 156.229 0.603 20 30 ACEDLO Cn1cc(C[NH2+]CC(C)(C)C#N)nn1 164695885 344249906 /nfs/dbraw/zinc/24/99/06/344249906.db2.gz JCOZWVNFQWFKBV-UHFFFAOYSA-N 1 2 193.254 0.454 20 30 ACEDLO Cn1nncc1C[NH2+]CC(C)(C)C#N 164686298 344249910 /nfs/dbraw/zinc/24/99/10/344249910.db2.gz HBKDMDUNCBFCLB-UHFFFAOYSA-N 1 2 193.254 0.454 20 30 ACEDLO CC[C@H](CC#N)[NH2+]Cc1cnnn1C 164870876 344253673 /nfs/dbraw/zinc/25/36/73/344253673.db2.gz GYGOGXVPIYEEBZ-MRVPVSSYSA-N 1 2 193.254 0.597 20 30 ACEDLO CC[C@@H](CC#N)[NH2+]Cc1cnnn1C 164870775 344253977 /nfs/dbraw/zinc/25/39/77/344253977.db2.gz GYGOGXVPIYEEBZ-QMMMGPOBSA-N 1 2 193.254 0.597 20 30 ACEDLO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 166344429 344279357 /nfs/dbraw/zinc/27/93/57/344279357.db2.gz OCSBPGXJFICDGO-DTWKUNHWSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 166344429 344279358 /nfs/dbraw/zinc/27/93/58/344279358.db2.gz OCSBPGXJFICDGO-DTWKUNHWSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC 166344301 344279477 /nfs/dbraw/zinc/27/94/77/344279477.db2.gz OCSBPGXJFICDGO-RKDXNWHRSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC 166344301 344279479 /nfs/dbraw/zinc/27/94/79/344279479.db2.gz OCSBPGXJFICDGO-RKDXNWHRSA-N 1 2 199.250 0.171 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1cn[nH]c1C 166379928 344280570 /nfs/dbraw/zinc/28/05/70/344280570.db2.gz YZKLHYRPWXFIGK-SSDOTTSWSA-N 1 2 163.224 0.829 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1csnn1 166448800 344281927 /nfs/dbraw/zinc/28/19/27/344281927.db2.gz OYEHPWJXGTZVHP-ZCFIWIBFSA-N 1 2 167.237 0.649 20 30 ACEDLO C#C[C@H](C)[NH2+]Cc1csnn1 166448669 344281961 /nfs/dbraw/zinc/28/19/61/344281961.db2.gz OYEHPWJXGTZVHP-LURJTMIESA-N 1 2 167.237 0.649 20 30 ACEDLO C=C1CC[NH+](CC(=O)OC)CC1 201505244 344365525 /nfs/dbraw/zinc/36/55/25/344365525.db2.gz PCIGSRCJHWORCQ-UHFFFAOYSA-N 1 2 169.224 0.811 20 30 ACEDLO C[C@H](CC#N)[NH2+][C@@H]1CCN(C)C1=O 217776728 344406232 /nfs/dbraw/zinc/40/62/32/344406232.db2.gz KMWIKMHMDDABBW-HTQZYQBOSA-N 1 2 181.239 0.109 20 30 ACEDLO C[C@@H](CC#N)[NH2+][C@H]1CCN(C)C1=O 217776798 344406261 /nfs/dbraw/zinc/40/62/61/344406261.db2.gz KMWIKMHMDDABBW-YUMQZZPRSA-N 1 2 181.239 0.109 20 30 ACEDLO C[C@H](CC#N)[NH2+][C@H]1CCN(C)C1=O 217776883 344406345 /nfs/dbraw/zinc/40/63/45/344406345.db2.gz KMWIKMHMDDABBW-SFYZADRCSA-N 1 2 181.239 0.109 20 30 ACEDLO CN1CC[NH+](C(C)(C)C=O)CC1 224120136 344466598 /nfs/dbraw/zinc/46/65/98/344466598.db2.gz OYZGROOACZAOGV-UHFFFAOYSA-N 1 2 170.256 0.211 20 30 ACEDLO CC(C)(C)[C@H](CCO)[NH2+]CC#N 226670405 344509992 /nfs/dbraw/zinc/50/99/92/344509992.db2.gz ULDKLUPFRSGENH-QMMMGPOBSA-N 1 2 170.256 0.897 20 30 ACEDLO CC(C)(C)[C@@H](CCO)[NH2+]CC#N 226670402 344509997 /nfs/dbraw/zinc/50/99/97/344509997.db2.gz ULDKLUPFRSGENH-MRVPVSSYSA-N 1 2 170.256 0.897 20 30 ACEDLO C[C@H]1CC[N@H+](CC#N)[C@@H]1CO 227005913 344518815 /nfs/dbraw/zinc/51/88/15/344518815.db2.gz RCKMGILWNPHKRL-JGVFFNPUSA-N 1 2 154.213 0.213 20 30 ACEDLO C[C@H]1CC[N@@H+](CC#N)[C@@H]1CO 227005913 344518816 /nfs/dbraw/zinc/51/88/16/344518816.db2.gz RCKMGILWNPHKRL-JGVFFNPUSA-N 1 2 154.213 0.213 20 30 ACEDLO CC[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C#N)C1 227577761 344535837 /nfs/dbraw/zinc/53/58/37/344535837.db2.gz PANUHSQMVYLRIL-IUCAKERBSA-N 1 2 195.266 0.486 20 30 ACEDLO CC[C@@H](C(N)=O)[N@H+]1CCC[C@@H](C#N)C1 227577761 344535840 /nfs/dbraw/zinc/53/58/40/344535840.db2.gz PANUHSQMVYLRIL-IUCAKERBSA-N 1 2 195.266 0.486 20 30 ACEDLO CC[C@H](C(N)=O)[N@@H+]1CCC[C@@H](C#N)C1 227577766 344535848 /nfs/dbraw/zinc/53/58/48/344535848.db2.gz PANUHSQMVYLRIL-DTWKUNHWSA-N 1 2 195.266 0.486 20 30 ACEDLO CC[C@H](C(N)=O)[N@H+]1CCC[C@@H](C#N)C1 227577766 344535850 /nfs/dbraw/zinc/53/58/50/344535850.db2.gz PANUHSQMVYLRIL-DTWKUNHWSA-N 1 2 195.266 0.486 20 30 ACEDLO Cn1cc(CC[N@H+](C)CCC#N)cn1 227599719 344536598 /nfs/dbraw/zinc/53/65/98/344536598.db2.gz FGEVVDXZGZSCPD-UHFFFAOYSA-N 1 2 192.266 0.808 20 30 ACEDLO Cn1cc(CC[N@@H+](C)CCC#N)cn1 227599719 344536599 /nfs/dbraw/zinc/53/65/99/344536599.db2.gz FGEVVDXZGZSCPD-UHFFFAOYSA-N 1 2 192.266 0.808 20 30 ACEDLO C=C(C)C[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC 228242021 344560591 /nfs/dbraw/zinc/56/05/91/344560591.db2.gz OCSBPGXJFICDGO-IUCAKERBSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@@H+]1C[C@@H](O)C[C@H]1C(=O)OC 228242021 344560592 /nfs/dbraw/zinc/56/05/92/344560592.db2.gz OCSBPGXJFICDGO-IUCAKERBSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@H+]1C[C@H](O)C[C@H]1C(=O)OC 228242011 344560912 /nfs/dbraw/zinc/56/09/12/344560912.db2.gz OCSBPGXJFICDGO-BDAKNGLRSA-N 1 2 199.250 0.171 20 30 ACEDLO C=C(C)C[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC 228242011 344560914 /nfs/dbraw/zinc/56/09/14/344560914.db2.gz OCSBPGXJFICDGO-BDAKNGLRSA-N 1 2 199.250 0.171 20 30 ACEDLO C#C[C@@H](C)[NH2+]Cc1ccon1 229544586 344602062 /nfs/dbraw/zinc/60/20/62/344602062.db2.gz WZTZMVGVPDPHEE-SSDOTTSWSA-N 1 2 150.181 0.786 20 30 ACEDLO CC(C)[C@H](CCO)[NH2+]CC#N 231040899 344647798 /nfs/dbraw/zinc/64/77/98/344647798.db2.gz NWCRLBDYQHRKIJ-QMMMGPOBSA-N 1 2 156.229 0.507 20 30 ACEDLO 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/nfs/dbraw/zinc/78/48/83/346784883.db2.gz QFHXOUDEROTHPE-QMMMGPOBSA-N 1 2 193.254 0.581 20 30 ACEDLO C[C@@H](CC#N)[N@H+](C)CCc1cn[nH]n1 590603883 346784888 /nfs/dbraw/zinc/78/48/88/346784888.db2.gz QFHXOUDEROTHPE-QMMMGPOBSA-N 1 2 193.254 0.581 20 30 ACEDLO C[C@@H](CC#N)[N@@H+](C)CCc1cn[nH]n1 590603883 346784890 /nfs/dbraw/zinc/78/48/90/346784890.db2.gz QFHXOUDEROTHPE-QMMMGPOBSA-N 1 2 193.254 0.581 20 30 ACEDLO C=C[C@@H]1OCC[C@H]1[NH2+]CC(=O)OCC 590659549 346786941 /nfs/dbraw/zinc/78/69/41/346786941.db2.gz BFBRBAKBUFNEJR-BDAKNGLRSA-N 1 2 199.250 0.483 20 30 ACEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)C(=O)OC 590758236 346793590 /nfs/dbraw/zinc/79/35/90/346793590.db2.gz GIKQWXZOJFGZRL-HLTSFMKQSA-N 1 2 199.250 0.481 20 30 ACEDLO C=C[C@@H]1OCCC[C@H]1[NH2+]CC(=O)OC 590759000 346794017 /nfs/dbraw/zinc/79/40/17/346794017.db2.gz ULDJTATZAZUSDS-BDAKNGLRSA-N 1 2 199.250 0.483 20 30 ACEDLO C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)C(=O)OC 590758237 346794046 /nfs/dbraw/zinc/79/40/46/346794046.db2.gz 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346831468 /nfs/dbraw/zinc/83/14/68/346831468.db2.gz XVKMSQFYCWPPBU-SNVBAGLBSA-N 1 2 191.234 0.015 20 30 ACEDLO C=CC[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 593085519 346836780 /nfs/dbraw/zinc/83/67/80/346836780.db2.gz YYDQBAVOVIVLPX-IUCAKERBSA-N 1 2 199.250 0.435 20 30 ACEDLO C=CC[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 593085519 346836783 /nfs/dbraw/zinc/83/67/83/346836783.db2.gz YYDQBAVOVIVLPX-IUCAKERBSA-N 1 2 199.250 0.435 20 30 ACEDLO C[C@@H](CC(=O)NCC#N)n1cc[nH+]c1 593444550 346839499 /nfs/dbraw/zinc/83/94/99/346839499.db2.gz RAIZUUDHOQJMFY-QMMMGPOBSA-N 1 2 192.222 0.474 20 30 ACEDLO C[C@H](CC(=O)NCC#N)n1cc[nH+]c1 593444541 346839721 /nfs/dbraw/zinc/83/97/21/346839721.db2.gz RAIZUUDHOQJMFY-MRVPVSSYSA-N 1 2 192.222 0.474 20 30 ACEDLO C[C@H](O)CC[NH+]1CC(C)(C#N)C1 593980409 346842885 /nfs/dbraw/zinc/84/28/85/346842885.db2.gz BTZUGOYRWLKVIQ-QMMMGPOBSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@H](CO)C[NH+]1CC(C)(C#N)C1 593980413 346843202 /nfs/dbraw/zinc/84/32/02/346843202.db2.gz 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593982551 346843844 /nfs/dbraw/zinc/84/38/44/346843844.db2.gz RWSGNYBGHJSVOU-UHFFFAOYSA-N 1 2 154.213 0.214 20 30 ACEDLO CC1(C#N)CN(Cc2c[nH+]c[nH]2)C1 593980473 346843923 /nfs/dbraw/zinc/84/39/23/346843923.db2.gz JIGVINWIWHLYLP-UHFFFAOYSA-N 1 2 176.223 0.755 20 30 ACEDLO CC1(C#N)CN(Cc2[nH]cc[nH+]2)C1 593982587 346843934 /nfs/dbraw/zinc/84/39/34/346843934.db2.gz WWLPOIVJOHVYLL-UHFFFAOYSA-N 1 2 176.223 0.755 20 30 ACEDLO CC(C)[C@H](O)C[NH+]1CC(C)(C#N)C1 593980487 346843941 /nfs/dbraw/zinc/84/39/41/346843941.db2.gz KUHZHCXYXMQDLY-SECBINFHSA-N 1 2 182.267 0.849 20 30 ACEDLO CN(C)C(=O)CC[NH+]1CC(C)(C#N)C1 593980757 346843951 /nfs/dbraw/zinc/84/39/51/346843951.db2.gz SDRCJKNZIGYZBW-UHFFFAOYSA-N 1 2 195.266 0.310 20 30 ACEDLO C[C@@H](O)C[NH+]1CC(C)(C#N)C1 593980758 346843956 /nfs/dbraw/zinc/84/39/56/346843956.db2.gz SGORAUTYKCQZQG-SSDOTTSWSA-N 1 2 154.213 0.213 20 30 ACEDLO C[C@@H](O)CCC[NH+]1CC(C)(C#N)C1 593980809 346843999 /nfs/dbraw/zinc/84/39/99/346843999.db2.gz 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/nfs/dbraw/zinc/86/30/49/346863049.db2.gz DAWBXUSCONYEBT-RKDXNWHRSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@@H](CO)C[N@H+](C1CC1)[C@H](C)C#N 595711910 346863052 /nfs/dbraw/zinc/86/30/52/346863052.db2.gz DAWBXUSCONYEBT-RKDXNWHRSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@@H](C#N)[N@@H+](C[C@@H](C)CO)C1CC1 595711907 346863061 /nfs/dbraw/zinc/86/30/61/346863061.db2.gz DAWBXUSCONYEBT-BDAKNGLRSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@@H](C#N)[N@H+](C[C@@H](C)CO)C1CC1 595711907 346863063 /nfs/dbraw/zinc/86/30/63/346863063.db2.gz DAWBXUSCONYEBT-BDAKNGLRSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@H](CO)C[N@@H+](C1CC1)[C@H](C)C#N 595711908 346863077 /nfs/dbraw/zinc/86/30/77/346863077.db2.gz DAWBXUSCONYEBT-DTWKUNHWSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@H](CO)C[N@H+](C1CC1)[C@H](C)C#N 595711908 346863081 /nfs/dbraw/zinc/86/30/81/346863081.db2.gz DAWBXUSCONYEBT-DTWKUNHWSA-N 1 2 182.267 0.991 20 30 ACEDLO C[C@H](CO)C[N@@H+](C1CC1)[C@@H](C)C#N 595711909 346863089 /nfs/dbraw/zinc/86/30/89/346863089.db2.gz 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595770838 346863886 /nfs/dbraw/zinc/86/38/86/346863886.db2.gz NUBKVUYEENMDGI-HTQZYQBOSA-N 1 2 154.213 0.355 20 30 ACEDLO CC[N@H+](CC[C@H](C)O)[C@@H](C)C#N 595820470 346865948 /nfs/dbraw/zinc/86/59/48/346865948.db2.gz LNSCTHMSZGKKIW-IUCAKERBSA-N 1 2 170.256 0.991 20 30 ACEDLO CC[N@@H+](CC[C@H](C)O)[C@@H](C)C#N 595820470 346865950 /nfs/dbraw/zinc/86/59/50/346865950.db2.gz LNSCTHMSZGKKIW-IUCAKERBSA-N 1 2 170.256 0.991 20 30 ACEDLO CC[N@H+](CC[C@@H](C)O)[C@@H](C)C#N 595820467 346866102 /nfs/dbraw/zinc/86/61/02/346866102.db2.gz LNSCTHMSZGKKIW-DTWKUNHWSA-N 1 2 170.256 0.991 20 30 ACEDLO CC[N@@H+](CC[C@@H](C)O)[C@@H](C)C#N 595820467 346866104 /nfs/dbraw/zinc/86/61/04/346866104.db2.gz LNSCTHMSZGKKIW-DTWKUNHWSA-N 1 2 170.256 0.991 20 30 ACEDLO CC[N@H+](CC[C@@H](C)O)[C@H](C)C#N 595820479 346866425 /nfs/dbraw/zinc/86/64/25/346866425.db2.gz LNSCTHMSZGKKIW-RKDXNWHRSA-N 1 2 170.256 0.991 20 30 ACEDLO CC[N@@H+](CC[C@@H](C)O)[C@H](C)C#N 595820479 346866429 /nfs/dbraw/zinc/86/64/29/346866429.db2.gz 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/nfs/dbraw/zinc/02/61/31/352026131.db2.gz NCJPALAVBPTPQQ-RKDXNWHRSA-N 1 2 168.240 0.915 20 30 ACEDLO C[C@@H]([NH2+]CC#N)[C@H]1CCCOC1 307615855 352025936 /nfs/dbraw/zinc/02/59/36/352025936.db2.gz NCJPALAVBPTPQQ-BDAKNGLRSA-N 1 2 168.240 0.915 20 30 ACEDLO C[C@H]([NH2+]CC#N)[C@H]1CCCOC1 307615857 352026222 /nfs/dbraw/zinc/02/62/22/352026222.db2.gz NCJPALAVBPTPQQ-IUCAKERBSA-N 1 2 168.240 0.915 20 30 ACEDLO CC#CCC[N@H+]1CC[S@@](=O)[C@H](C)C1 307677991 352030678 /nfs/dbraw/zinc/03/06/78/352030678.db2.gz JQBUCHZFGJJDBD-ZWNOBZJWSA-N 1 2 199.319 0.853 20 30 ACEDLO C=C(C)C[N@H+]1CCN(CC)C(=O)C1 307623089 352026640 /nfs/dbraw/zinc/02/66/40/352026640.db2.gz QPGCNUMSCNIBTE-UHFFFAOYSA-N 1 2 182.267 0.727 20 30 ACEDLO C=C(C)C[N@@H+]1CCN(CC)C(=O)C1 307623089 352026643 /nfs/dbraw/zinc/02/66/43/352026643.db2.gz QPGCNUMSCNIBTE-UHFFFAOYSA-N 1 2 182.267 0.727 20 30 ACEDLO CC#CCC[N@@H+]1CC[S@](=O)[C@@H](C)C1 307677988 352030627 /nfs/dbraw/zinc/03/06/27/352030627.db2.gz JQBUCHZFGJJDBD-GWCFXTLKSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@@H+]1CC[S@](=O)[C@H](C)C1 307677990 352030500 /nfs/dbraw/zinc/03/05/00/352030500.db2.gz JQBUCHZFGJJDBD-MFKMUULPSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@H+]1CC[S@](=O)[C@H](C)C1 307677990 352030503 /nfs/dbraw/zinc/03/05/03/352030503.db2.gz JQBUCHZFGJJDBD-MFKMUULPSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@H+]1CC[S@](=O)[C@@H](C)C1 307677988 352030629 /nfs/dbraw/zinc/03/06/29/352030629.db2.gz JQBUCHZFGJJDBD-GWCFXTLKSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@@H+]1CC[S@@](=O)[C@H](C)C1 307677991 352030677 /nfs/dbraw/zinc/03/06/77/352030677.db2.gz JQBUCHZFGJJDBD-ZWNOBZJWSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@@H+]1CC[S@@](=O)[C@@H](C)C1 307677989 352030740 /nfs/dbraw/zinc/03/07/40/352030740.db2.gz JQBUCHZFGJJDBD-GXFFZTMASA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CCC[N@H+]1CC[S@@](=O)[C@@H](C)C1 307677989 352030742 /nfs/dbraw/zinc/03/07/42/352030742.db2.gz JQBUCHZFGJJDBD-GXFFZTMASA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@H+]1CC[S@](=O)CC[C@H]1C 307706883 352034147 /nfs/dbraw/zinc/03/41/47/352034147.db2.gz GKFBLVGFBVFUTQ-ZWNOBZJWSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@@H+]1CC[S@](=O)CC[C@@H]1C 307706881 352033808 /nfs/dbraw/zinc/03/38/08/352033808.db2.gz GKFBLVGFBVFUTQ-GXFFZTMASA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@H+]1CC[S@](=O)CC[C@@H]1C 307706881 352033811 /nfs/dbraw/zinc/03/38/11/352033811.db2.gz GKFBLVGFBVFUTQ-GXFFZTMASA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@@H+]1CC[S@@](=O)CC[C@@H]1C 307706880 352034033 /nfs/dbraw/zinc/03/40/33/352034033.db2.gz GKFBLVGFBVFUTQ-GWCFXTLKSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@H+]1CC[S@@](=O)CC[C@@H]1C 307706880 352034036 /nfs/dbraw/zinc/03/40/36/352034036.db2.gz GKFBLVGFBVFUTQ-GWCFXTLKSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@@H+]1CC[S@@](=O)CC[C@H]1C 307706882 352034088 /nfs/dbraw/zinc/03/40/88/352034088.db2.gz GKFBLVGFBVFUTQ-MFKMUULPSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@H+]1CC[S@@](=O)CC[C@H]1C 307706882 352034090 /nfs/dbraw/zinc/03/40/90/352034090.db2.gz GKFBLVGFBVFUTQ-MFKMUULPSA-N 1 2 199.319 0.853 20 30 ACEDLO CC#CC[N@@H+]1CC[S@](=O)CC[C@H]1C 307706883 352034146 /nfs/dbraw/zinc/03/41/46/352034146.db2.gz GKFBLVGFBVFUTQ-ZWNOBZJWSA-N 1 2 199.319 0.853 20 30 ACEDLO C=CC[N@H+]1CCSC[C@@H]1C(N)=O 307728227 352035943 /nfs/dbraw/zinc/03/59/43/352035943.db2.gz DXXYHQQRPRWLMK-SSDOTTSWSA-N 1 2 186.280 0.075 20 30 ACEDLO C=CC[N@@H+]1CCSC[C@@H]1C(N)=O 307728227 352035946 /nfs/dbraw/zinc/03/59/46/352035946.db2.gz DXXYHQQRPRWLMK-SSDOTTSWSA-N 1 2 186.280 0.075 20 30 ACEDLO C=CC[N@H+]1CCSC[C@H]1C(N)=O 307728228 352036242 /nfs/dbraw/zinc/03/62/42/352036242.db2.gz DXXYHQQRPRWLMK-ZETCQYMHSA-N 1 2 186.280 0.075 20 30 ACEDLO C=CC[N@@H+]1CCSC[C@H]1C(N)=O 307728228 352036247 /nfs/dbraw/zinc/03/62/47/352036247.db2.gz DXXYHQQRPRWLMK-ZETCQYMHSA-N 1 2 186.280 0.075 20 30 ACEDLO C=C1CC[NH+](Cc2cn(C)nn2)CC1 334249358 352060789 /nfs/dbraw/zinc/06/07/89/352060789.db2.gz YZWWGDPJQKMOFQ-UHFFFAOYSA-N 1 2 192.266 0.967 20 30 ACEDLO CC#CC[N@@H+]1CCN(C)C(=O)C1(C)C 334269938 352061522 /nfs/dbraw/zinc/06/15/22/352061522.db2.gz RCIAJDCSXYWWQQ-UHFFFAOYSA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@H+]1CCN(C)C(=O)C1(C)C 334269938 352061525 /nfs/dbraw/zinc/06/15/25/352061525.db2.gz RCIAJDCSXYWWQQ-UHFFFAOYSA-N 1 2 194.278 0.562 20 30 ACEDLO C=C(C)C[N@H+]1CCN(C)C(=O)C1 334308149 352063117 /nfs/dbraw/zinc/06/31/17/352063117.db2.gz KCRDZRSDFXNQOE-UHFFFAOYSA-N 1 2 168.240 0.337 20 30 ACEDLO C=C(C)C[N@@H+]1CCN(C)C(=O)C1 334308149 352063119 /nfs/dbraw/zinc/06/31/19/352063119.db2.gz KCRDZRSDFXNQOE-UHFFFAOYSA-N 1 2 168.240 0.337 20 30 ACEDLO C[N@H+](CC1(C#N)CC1)[C@H]1CCNC1=O 334309095 352063878 /nfs/dbraw/zinc/06/38/78/352063878.db2.gz IJDYILWKHAGZGB-QMMMGPOBSA-N 1 2 193.250 0.110 20 30 ACEDLO C[N@@H+](CC1(C#N)CC1)[C@H]1CCNC1=O 334309095 352063885 /nfs/dbraw/zinc/06/38/85/352063885.db2.gz IJDYILWKHAGZGB-QMMMGPOBSA-N 1 2 193.250 0.110 20 30 ACEDLO C[N@H+](CC1(C#N)CC1)[C@@H]1CCNC1=O 334309094 352063957 /nfs/dbraw/zinc/06/39/57/352063957.db2.gz IJDYILWKHAGZGB-MRVPVSSYSA-N 1 2 193.250 0.110 20 30 ACEDLO C[N@@H+](CC1(C#N)CC1)[C@@H]1CCNC1=O 334309094 352063961 /nfs/dbraw/zinc/06/39/61/352063961.db2.gz IJDYILWKHAGZGB-MRVPVSSYSA-N 1 2 193.250 0.110 20 30 ACEDLO CC#CC[N@@H+]1CCN(C(C)C)C(=O)C1 334347767 352065395 /nfs/dbraw/zinc/06/53/95/352065395.db2.gz XWJLBHRREKELAG-UHFFFAOYSA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@H+]1CCN(C(C)C)C(=O)C1 334347767 352065397 /nfs/dbraw/zinc/06/53/97/352065397.db2.gz XWJLBHRREKELAG-UHFFFAOYSA-N 1 2 194.278 0.562 20 30 ACEDLO Cc1[nH]c(C(=O)N[C@@H](C)CC#N)c[nH+]1 334368399 352066054 /nfs/dbraw/zinc/06/60/54/352066054.db2.gz SJIAVRXVFXXHPV-LURJTMIESA-N 1 2 192.222 0.750 20 30 ACEDLO Cc1[nH]c(C(=O)N[C@H](C)CC#N)c[nH+]1 334368401 352066201 /nfs/dbraw/zinc/06/62/01/352066201.db2.gz SJIAVRXVFXXHPV-ZCFIWIBFSA-N 1 2 192.222 0.750 20 30 ACEDLO Cc1[nH]c(C(=O)NC[C@H](C)C#N)c[nH+]1 334398754 352068216 /nfs/dbraw/zinc/06/82/16/352068216.db2.gz MDNFMMDACRFUMK-ZCFIWIBFSA-N 1 2 192.222 0.608 20 30 ACEDLO Cc1[nH]c(C(=O)NC[C@@H](C)C#N)c[nH+]1 334398751 352068504 /nfs/dbraw/zinc/06/85/04/352068504.db2.gz MDNFMMDACRFUMK-LURJTMIESA-N 1 2 192.222 0.608 20 30 ACEDLO CC1(C)CNC(=O)C[N@@H+]1CCCC#N 334470976 352071939 /nfs/dbraw/zinc/07/19/39/352071939.db2.gz GKQIIEPPZLSMFK-UHFFFAOYSA-N 1 2 195.266 0.501 20 30 ACEDLO CC1(C)CNC(=O)C[N@H+]1CCCC#N 334470976 352071943 /nfs/dbraw/zinc/07/19/43/352071943.db2.gz GKQIIEPPZLSMFK-UHFFFAOYSA-N 1 2 195.266 0.501 20 30 ACEDLO CC[C@H](O)C[NH+]1CC(C)(C#N)C1 334526531 352073896 /nfs/dbraw/zinc/07/38/96/352073896.db2.gz LXCBHSAAUSARFH-QMMMGPOBSA-N 1 2 168.240 0.603 20 30 ACEDLO CC1(C#N)C[NH+](CC2(O)CCC2)C1 334525118 352073906 /nfs/dbraw/zinc/07/39/06/352073906.db2.gz HOAGXFDAEPOOQA-UHFFFAOYSA-N 1 2 180.251 0.747 20 30 ACEDLO CC[C@@H](O)C[NH+]1CC(C)(C#N)C1 334526513 352074131 /nfs/dbraw/zinc/07/41/31/352074131.db2.gz LXCBHSAAUSARFH-MRVPVSSYSA-N 1 2 168.240 0.603 20 30 ACEDLO C=C1CC[NH+](CC(=O)NCC#N)CC1 334674278 352079072 /nfs/dbraw/zinc/07/90/72/352079072.db2.gz JWVVDDWGEGBLBE-UHFFFAOYSA-N 1 2 193.250 0.278 20 30 ACEDLO CC#CC[N@@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 335158531 352089898 /nfs/dbraw/zinc/08/98/98/352089898.db2.gz PYSFYSCTIKHMIY-RKDXNWHRSA-N 1 2 196.250 0.634 20 30 ACEDLO CC#CC[N@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 335158531 352089901 /nfs/dbraw/zinc/08/99/01/352089901.db2.gz PYSFYSCTIKHMIY-RKDXNWHRSA-N 1 2 196.250 0.634 20 30 ACEDLO CC#CC[N@H+]1C[C@@H](C(N)=O)O[C@H](C)C1 335158530 352090566 /nfs/dbraw/zinc/09/05/66/352090566.db2.gz PYSFYSCTIKHMIY-BDAKNGLRSA-N 1 2 196.250 0.634 20 30 ACEDLO CC#CC[N@@H+]1C[C@@H](C(N)=O)O[C@H](C)C1 335158530 352090567 /nfs/dbraw/zinc/09/05/67/352090567.db2.gz PYSFYSCTIKHMIY-BDAKNGLRSA-N 1 2 196.250 0.634 20 30 ACEDLO N#CC[N@@H+]1CC[C@@H]2OCC[C@@H]2C1 335436798 352098107 /nfs/dbraw/zinc/09/81/07/352098107.db2.gz YXRUIWYDAWQRBI-BDAKNGLRSA-N 1 2 166.224 0.621 20 30 ACEDLO N#CC[N@H+]1CC[C@@H]2OCC[C@@H]2C1 335436798 352098108 /nfs/dbraw/zinc/09/81/08/352098108.db2.gz YXRUIWYDAWQRBI-BDAKNGLRSA-N 1 2 166.224 0.621 20 30 ACEDLO C[C@H]1CCC[C@H](CO)[N@@H+]1CC#N 335529188 352101760 /nfs/dbraw/zinc/10/17/60/352101760.db2.gz PCXCDIMGLGTTAT-DTWKUNHWSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H]1CCC[C@H](CO)[N@H+]1CC#N 335529188 352101762 /nfs/dbraw/zinc/10/17/62/352101762.db2.gz PCXCDIMGLGTTAT-DTWKUNHWSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H]1CCC[C@@H](CO)[N@@H+]1CC#N 335529182 352101997 /nfs/dbraw/zinc/10/19/97/352101997.db2.gz PCXCDIMGLGTTAT-BDAKNGLRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H]1CCC[C@@H](CO)[N@H+]1CC#N 335529182 352101998 /nfs/dbraw/zinc/10/19/98/352101998.db2.gz PCXCDIMGLGTTAT-BDAKNGLRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H]1CCC[C@@H](CO)[N@@H+]1CC#N 335529189 352102028 /nfs/dbraw/zinc/10/20/28/352102028.db2.gz PCXCDIMGLGTTAT-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H]1CCC[C@@H](CO)[N@H+]1CC#N 335529189 352102031 /nfs/dbraw/zinc/10/20/31/352102031.db2.gz PCXCDIMGLGTTAT-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H]1CCC[C@H](CO)[N@@H+]1CC#N 335529190 352102059 /nfs/dbraw/zinc/10/20/59/352102059.db2.gz PCXCDIMGLGTTAT-RKDXNWHRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H]1CCC[C@H](CO)[N@H+]1CC#N 335529190 352102063 /nfs/dbraw/zinc/10/20/63/352102063.db2.gz PCXCDIMGLGTTAT-RKDXNWHRSA-N 1 2 168.240 0.745 20 30 ACEDLO CC#CCC[NH+]1CCS(=O)CC1 335570342 352103953 /nfs/dbraw/zinc/10/39/53/352103953.db2.gz YXWCFBVKJYSWOS-UHFFFAOYSA-N 1 2 185.292 0.464 20 30 ACEDLO C=C(C)C[NH+]1CCS(=O)CC1 335570497 352103978 /nfs/dbraw/zinc/10/39/78/352103978.db2.gz YJRAQLZDXNZSKK-UHFFFAOYSA-N 1 2 173.281 0.627 20 30 ACEDLO CC#CC[N@@H+]1CCNC(=O)[C@@H]1C(C)C 335914278 352117701 /nfs/dbraw/zinc/11/77/01/352117701.db2.gz FXFXKWOESBQFTA-JTQLQIEISA-N 1 2 194.278 0.466 20 30 ACEDLO CC#CC[N@H+]1CCNC(=O)[C@@H]1C(C)C 335914278 352117706 /nfs/dbraw/zinc/11/77/06/352117706.db2.gz FXFXKWOESBQFTA-JTQLQIEISA-N 1 2 194.278 0.466 20 30 ACEDLO N#CC1(C[N@H+]2CC[C@@](F)(CO)C2)CC1 335926031 352119096 /nfs/dbraw/zinc/11/90/96/352119096.db2.gz QBHYXULESLRILS-JTQLQIEISA-N 1 2 198.241 0.696 20 30 ACEDLO CC#CC[N@@H+]1CCNC(=O)[C@H]1C(C)C 335914279 352118164 /nfs/dbraw/zinc/11/81/64/352118164.db2.gz FXFXKWOESBQFTA-SNVBAGLBSA-N 1 2 194.278 0.466 20 30 ACEDLO CC#CC[N@H+]1CCNC(=O)[C@H]1C(C)C 335914279 352118167 /nfs/dbraw/zinc/11/81/67/352118167.db2.gz FXFXKWOESBQFTA-SNVBAGLBSA-N 1 2 194.278 0.466 20 30 ACEDLO N#CC1(C[N@H+]2CC[C@](F)(CO)C2)CC1 335926032 352118867 /nfs/dbraw/zinc/11/88/67/352118867.db2.gz QBHYXULESLRILS-SNVBAGLBSA-N 1 2 198.241 0.696 20 30 ACEDLO N#CC1(C[N@@H+]2CC[C@](F)(CO)C2)CC1 335926032 352118870 /nfs/dbraw/zinc/11/88/70/352118870.db2.gz QBHYXULESLRILS-SNVBAGLBSA-N 1 2 198.241 0.696 20 30 ACEDLO N#CC1(C[N@@H+]2CC[C@@](F)(CO)C2)CC1 335926031 352119098 /nfs/dbraw/zinc/11/90/98/352119098.db2.gz QBHYXULESLRILS-JTQLQIEISA-N 1 2 198.241 0.696 20 30 ACEDLO C=CC[NH+]1CCN(C(=O)N(C)C)CC1 336028106 352122587 /nfs/dbraw/zinc/12/25/87/352122587.db2.gz QPHCBNKEWBCJCZ-UHFFFAOYSA-N 1 2 197.282 0.472 20 30 ACEDLO C[C@]1(F)CC[N@H+](CC(=O)NCC#N)C1 336146708 352127728 /nfs/dbraw/zinc/12/77/28/352127728.db2.gz ROYBKBHWWKXERB-VIFPVBQESA-N 1 2 199.229 0.060 20 30 ACEDLO C[C@]1(F)CC[N@@H+](CC(=O)NCC#N)C1 336146708 352127732 /nfs/dbraw/zinc/12/77/32/352127732.db2.gz ROYBKBHWWKXERB-VIFPVBQESA-N 1 2 199.229 0.060 20 30 ACEDLO C[C@@]1(F)CC[N@H+](CC(=O)NCC#N)C1 336146707 352127809 /nfs/dbraw/zinc/12/78/09/352127809.db2.gz ROYBKBHWWKXERB-SECBINFHSA-N 1 2 199.229 0.060 20 30 ACEDLO C[C@@]1(F)CC[N@@H+](CC(=O)NCC#N)C1 336146707 352127813 /nfs/dbraw/zinc/12/78/13/352127813.db2.gz ROYBKBHWWKXERB-SECBINFHSA-N 1 2 199.229 0.060 20 30 ACEDLO C[C@@H]1CCC[N@H+](CC#N)[C@H]1CO 336334574 352136659 /nfs/dbraw/zinc/13/66/59/352136659.db2.gz HETSOAMLWDBEBF-BDAKNGLRSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@H]1CCC[N@H+](CC#N)[C@H]1CO 336334577 352136539 /nfs/dbraw/zinc/13/65/39/352136539.db2.gz HETSOAMLWDBEBF-IUCAKERBSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@H]1CCC[N@@H+](CC#N)[C@H]1CO 336334577 352136542 /nfs/dbraw/zinc/13/65/42/352136542.db2.gz HETSOAMLWDBEBF-IUCAKERBSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@H]1CCC[N@H+](CC#N)[C@@H]1CO 336334575 352136801 /nfs/dbraw/zinc/13/68/01/352136801.db2.gz HETSOAMLWDBEBF-DTWKUNHWSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@H]1CCC[N@@H+](CC#N)[C@@H]1CO 336334575 352136802 /nfs/dbraw/zinc/13/68/02/352136802.db2.gz HETSOAMLWDBEBF-DTWKUNHWSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@@H]1CCC[N@H+](CC#N)[C@@H]1CO 336334578 352136820 /nfs/dbraw/zinc/13/68/20/352136820.db2.gz HETSOAMLWDBEBF-RKDXNWHRSA-N 1 2 168.240 0.603 20 30 ACEDLO C[C@@H]1CCC[N@@H+](CC#N)[C@@H]1CO 336334578 352136821 /nfs/dbraw/zinc/13/68/21/352136821.db2.gz HETSOAMLWDBEBF-RKDXNWHRSA-N 1 2 168.240 0.603 20 30 ACEDLO CC#CC[N@@H+]1CCNC(=O)[C@@H]1CC 336345922 352137303 /nfs/dbraw/zinc/13/73/03/352137303.db2.gz GEBAZIIBFCNAAS-VIFPVBQESA-N 1 2 180.251 0.220 20 30 ACEDLO CC#CC[N@H+]1CCNC(=O)[C@@H]1CC 336345922 352137309 /nfs/dbraw/zinc/13/73/09/352137309.db2.gz GEBAZIIBFCNAAS-VIFPVBQESA-N 1 2 180.251 0.220 20 30 ACEDLO CC#CC[N@@H+]1CCOC[C@@]12CCOC2 336342599 352137542 /nfs/dbraw/zinc/13/75/42/352137542.db2.gz NFCWWFBNCYRHFD-NSHDSACASA-N 1 2 195.262 0.501 20 30 ACEDLO CC#CC[N@H+]1CCOC[C@@]12CCOC2 336342599 352137544 /nfs/dbraw/zinc/13/75/44/352137544.db2.gz NFCWWFBNCYRHFD-NSHDSACASA-N 1 2 195.262 0.501 20 30 ACEDLO CC#CC[N@@H+]1CCOC[C@]12CCOC2 336342598 352137789 /nfs/dbraw/zinc/13/77/89/352137789.db2.gz NFCWWFBNCYRHFD-LLVKDONJSA-N 1 2 195.262 0.501 20 30 ACEDLO CC#CC[N@H+]1CCOC[C@]12CCOC2 336342598 352137791 /nfs/dbraw/zinc/13/77/91/352137791.db2.gz NFCWWFBNCYRHFD-LLVKDONJSA-N 1 2 195.262 0.501 20 30 ACEDLO N#CC[N@@H+]1CC[C@@H]([C@@H]2CCOC2)C1 336354188 352137814 /nfs/dbraw/zinc/13/78/14/352137814.db2.gz UEVGAVKYKICVIS-NXEZZACHSA-N 1 2 180.251 0.868 20 30 ACEDLO N#CC[N@H+]1CC[C@@H]([C@@H]2CCOC2)C1 336354188 352137817 /nfs/dbraw/zinc/13/78/17/352137817.db2.gz UEVGAVKYKICVIS-NXEZZACHSA-N 1 2 180.251 0.868 20 30 ACEDLO CC#CC[N@@H+]1CCNC(=O)[C@H]1CC 336345913 352137907 /nfs/dbraw/zinc/13/79/07/352137907.db2.gz GEBAZIIBFCNAAS-SECBINFHSA-N 1 2 180.251 0.220 20 30 ACEDLO CC#CC[N@H+]1CCNC(=O)[C@H]1CC 336345913 352137909 /nfs/dbraw/zinc/13/79/09/352137909.db2.gz GEBAZIIBFCNAAS-SECBINFHSA-N 1 2 180.251 0.220 20 30 ACEDLO N#CC[N@@H+]1CC[C@H]([C@H]2CCOC2)C1 336354189 352138503 /nfs/dbraw/zinc/13/85/03/352138503.db2.gz UEVGAVKYKICVIS-UWVGGRQHSA-N 1 2 180.251 0.868 20 30 ACEDLO N#CC[N@H+]1CC[C@H]([C@H]2CCOC2)C1 336354189 352138507 /nfs/dbraw/zinc/13/85/07/352138507.db2.gz UEVGAVKYKICVIS-UWVGGRQHSA-N 1 2 180.251 0.868 20 30 ACEDLO N#CC[N@@H+]1CC[C@H]([C@@H]2CCOC2)C1 336354190 352138744 /nfs/dbraw/zinc/13/87/44/352138744.db2.gz UEVGAVKYKICVIS-VHSXEESVSA-N 1 2 180.251 0.868 20 30 ACEDLO N#CC[N@H+]1CC[C@H]([C@@H]2CCOC2)C1 336354190 352138745 /nfs/dbraw/zinc/13/87/45/352138745.db2.gz UEVGAVKYKICVIS-VHSXEESVSA-N 1 2 180.251 0.868 20 30 ACEDLO C[N@H+](CC#N)C1CCC(CO)CC1 336369180 352139424 /nfs/dbraw/zinc/13/94/24/352139424.db2.gz KJBHNQGKHBGGTD-UHFFFAOYSA-N 1 2 182.267 0.993 20 30 ACEDLO C[N@@H+](CC#N)C1CCC(CO)CC1 336369180 352139426 /nfs/dbraw/zinc/13/94/26/352139426.db2.gz KJBHNQGKHBGGTD-UHFFFAOYSA-N 1 2 182.267 0.993 20 30 ACEDLO N#CC1(C[N@@H+]2CCNC(=O)CC2)CC1 336370672 352139514 /nfs/dbraw/zinc/13/95/14/352139514.db2.gz LCUPJLGIMBWKED-UHFFFAOYSA-N 1 2 193.250 0.112 20 30 ACEDLO N#CC1(C[N@H+]2CCNC(=O)CC2)CC1 336370672 352139518 /nfs/dbraw/zinc/13/95/18/352139518.db2.gz LCUPJLGIMBWKED-UHFFFAOYSA-N 1 2 193.250 0.112 20 30 ACEDLO CC#CC[N@H+]1CCN(CC)C(=O)[C@@H]1C 336415832 352140417 /nfs/dbraw/zinc/14/04/17/352140417.db2.gz GASIYOCPDAESIY-JTQLQIEISA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@@H+]1CCN(CC)C(=O)[C@@H]1C 336415832 352140420 /nfs/dbraw/zinc/14/04/20/352140420.db2.gz GASIYOCPDAESIY-JTQLQIEISA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@H+]1CCN(CC)C(=O)[C@H]1C 336415833 352140541 /nfs/dbraw/zinc/14/05/41/352140541.db2.gz GASIYOCPDAESIY-SNVBAGLBSA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@@H+]1CCN(CC)C(=O)[C@H]1C 336415833 352140545 /nfs/dbraw/zinc/14/05/45/352140545.db2.gz GASIYOCPDAESIY-SNVBAGLBSA-N 1 2 194.278 0.562 20 30 ACEDLO CC#CC[N@@H+]1CCNC(=O)C1(C)C 336552445 352145712 /nfs/dbraw/zinc/14/57/12/352145712.db2.gz FHUQXIUZXBDTNY-UHFFFAOYSA-N 1 2 180.251 0.220 20 30 ACEDLO CC#CC[N@H+]1CCNC(=O)C1(C)C 336552445 352145713 /nfs/dbraw/zinc/14/57/13/352145713.db2.gz FHUQXIUZXBDTNY-UHFFFAOYSA-N 1 2 180.251 0.220 20 30 ACEDLO CC(C)(O)[C@H]1CCC[N@@H+]1CC#N 336552819 352146519 /nfs/dbraw/zinc/14/65/19/352146519.db2.gz ZEBRJBSVWFQHLD-MRVPVSSYSA-N 1 2 168.240 0.745 20 30 ACEDLO CC(C)(O)[C@H]1CCC[N@H+]1CC#N 336552819 352146520 /nfs/dbraw/zinc/14/65/20/352146520.db2.gz ZEBRJBSVWFQHLD-MRVPVSSYSA-N 1 2 168.240 0.745 20 30 ACEDLO CC(C)(O)[C@@H]1CCC[N@@H+]1CC#N 336552820 352146543 /nfs/dbraw/zinc/14/65/43/352146543.db2.gz ZEBRJBSVWFQHLD-QMMMGPOBSA-N 1 2 168.240 0.745 20 30 ACEDLO CC(C)(O)[C@@H]1CCC[N@H+]1CC#N 336552820 352146545 /nfs/dbraw/zinc/14/65/45/352146545.db2.gz ZEBRJBSVWFQHLD-QMMMGPOBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H](O)[C@H]1CCCC[N@@H+]1CC#N 336553845 352147044 /nfs/dbraw/zinc/14/70/44/352147044.db2.gz OHKDNGDWXYCUFG-DTWKUNHWSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H](O)[C@H]1CCCC[N@H+]1CC#N 336553845 352147048 /nfs/dbraw/zinc/14/70/48/352147048.db2.gz OHKDNGDWXYCUFG-DTWKUNHWSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H](O)[C@@H]1CCCC[N@@H+]1CC#N 336553844 352147188 /nfs/dbraw/zinc/14/71/88/352147188.db2.gz OHKDNGDWXYCUFG-BDAKNGLRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H](O)[C@@H]1CCCC[N@H+]1CC#N 336553844 352147189 /nfs/dbraw/zinc/14/71/89/352147189.db2.gz OHKDNGDWXYCUFG-BDAKNGLRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H](O)[C@@H]1CCCC[N@@H+]1CC#N 336553846 352147390 /nfs/dbraw/zinc/14/73/90/352147390.db2.gz OHKDNGDWXYCUFG-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@H](O)[C@@H]1CCCC[N@H+]1CC#N 336553846 352147396 /nfs/dbraw/zinc/14/73/96/352147396.db2.gz OHKDNGDWXYCUFG-IUCAKERBSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H](O)[C@H]1CCCC[N@@H+]1CC#N 336553847 352147567 /nfs/dbraw/zinc/14/75/67/352147567.db2.gz OHKDNGDWXYCUFG-RKDXNWHRSA-N 1 2 168.240 0.745 20 30 ACEDLO C[C@@H](O)[C@H]1CCCC[N@H+]1CC#N 336553847 352147572 /nfs/dbraw/zinc/14/75/72/352147572.db2.gz OHKDNGDWXYCUFG-RKDXNWHRSA-N 1 2 168.240 0.745 20 30 ACEDLO CC#CC[N@@H+]1CCO[C@@H](COCC)C1 528720807 352180916 /nfs/dbraw/zinc/18/09/16/352180916.db2.gz NCADJRMMGJLCJJ-LLVKDONJSA-N 1 2 197.278 0.747 20 30 ACEDLO CC#CC[N@H+]1CCO[C@@H](COCC)C1 528720807 352180921 /nfs/dbraw/zinc/18/09/21/352180921.db2.gz NCADJRMMGJLCJJ-LLVKDONJSA-N 1 2 197.278 0.747 20 30 ACEDLO CC#CC[N@@H+]1CCO[C@H](COCC)C1 528720808 352181055 /nfs/dbraw/zinc/18/10/55/352181055.db2.gz NCADJRMMGJLCJJ-NSHDSACASA-N 1 2 197.278 0.747 20 30 ACEDLO CC#CC[N@H+]1CCO[C@H](COCC)C1 528720808 352181058 /nfs/dbraw/zinc/18/10/58/352181058.db2.gz NCADJRMMGJLCJJ-NSHDSACASA-N 1 2 197.278 0.747 20 30 ACEDLO CCn1nncc1C[NH2+]CCC#N 530234357 352188121 /nfs/dbraw/zinc/18/81/21/352188121.db2.gz BFAQVZSHVJZBRM-UHFFFAOYSA-N 1 2 179.227 0.301 20 30 ACEDLO C/[NH+]=C\c1cn(C[C@@H]2CCOC2)nn1 536960421 352194717 /nfs/dbraw/zinc/19/47/17/352194717.db2.gz VMCOIXSLPLSREU-HDPPJLHVSA-N 1 2 194.238 0.363 20 30 ACEDLO CC#CC(=O)NCc1[nH]cc(C)[nH+]1 575507183 352439931 /nfs/dbraw/zinc/43/99/31/352439931.db2.gz VEBGKEQZZZKTGK-UHFFFAOYSA-N 1 2 177.207 0.358 20 30 ACEDLO O=CCc1cn2c([nH+]1)CCCC2 575578568 352768555 /nfs/dbraw/zinc/76/85/55/352768555.db2.gz DKRZPDRPQIIHRS-UHFFFAOYSA-N 1 2 164.208 0.961 20 30 ACEDLO CC(C)N1CC[C@H]([NH2+]CCC#N)C1=O 591742552 352917284 /nfs/dbraw/zinc/91/72/84/352917284.db2.gz ZHPWKPNIFAYMCP-VIFPVBQESA-N 1 2 195.266 0.499 20 30 ACEDLO C=CCC[NH2+][C@@](C)(CO)C(=O)OC 595525987 352920449 /nfs/dbraw/zinc/92/04/49/352920449.db2.gz FZARYRVJSQXOCM-VIFPVBQESA-N 1 2 187.239 0.076 20 30 ACEDLO C=CCC[NH2+][C@](C)(CO)C(=O)OC 595525986 352920608 /nfs/dbraw/zinc/92/06/08/352920608.db2.gz FZARYRVJSQXOCM-SECBINFHSA-N 1 2 187.239 0.076 20 30 ACEDLO CC#CC[N@H+](C)CC(=O)N1CCCC1 607725867 352926539 /nfs/dbraw/zinc/92/65/39/352926539.db2.gz WNQPBMIPCYBTMV-UHFFFAOYSA-N 1 2 194.278 0.564 20 30 ACEDLO CC#CC[N@@H+](C)CC(=O)N1CCCC1 607725867 352926541 /nfs/dbraw/zinc/92/65/41/352926541.db2.gz WNQPBMIPCYBTMV-UHFFFAOYSA-N 1 2 194.278 0.564 20 30 ACEDLO CC[N@@H+](CC#CCOC)CCC#N 611140359 352927825 /nfs/dbraw/zinc/92/78/25/352927825.db2.gz VTCUQWPFFMZCCI-UHFFFAOYSA-N 1 2 180.251 0.872 20 30 ACEDLO CC[N@H+](CC#CCOC)CCC#N 611140359 352927827 /nfs/dbraw/zinc/92/78/27/352927827.db2.gz VTCUQWPFFMZCCI-UHFFFAOYSA-N 1 2 180.251 0.872 20 30 ACEDLO CC(C)C(=O)NCC[N@H+](C)CCC#N 611245357 352929059 /nfs/dbraw/zinc/92/90/59/352929059.db2.gz CTPOEAACGRCHTF-UHFFFAOYSA-N 1 2 197.282 0.604 20 30 ACEDLO CC(C)C(=O)NCC[N@@H+](C)CCC#N 611245357 352929063 /nfs/dbraw/zinc/92/90/63/352929063.db2.gz CTPOEAACGRCHTF-UHFFFAOYSA-N 1 2 197.282 0.604 20 30 ACEDLO C=CCNC(=O)NCCn1cc[nH+]c1 643217088 352940105 /nfs/dbraw/zinc/94/01/05/352940105.db2.gz DTHNFEXXUZZCCC-UHFFFAOYSA-N 1 2 194.238 0.368 20 30 ACEDLO N#CCC[N@@H+]1CCCOCC1 59951065 371639899 /nfs/dbraw/zinc/63/98/99/371639899.db2.gz XRSNZDVCKJKVMB-UHFFFAOYSA-N 1 2 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/nfs/dbraw/zinc/39/96/44/573399644.db2.gz CIHBHXLJVOFDAK-XHNCKOQMSA-N 1 2 196.250 0.830 20 30 ACEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C)o1 717445522 573470196 /nfs/dbraw/zinc/47/01/96/573470196.db2.gz DHSKVISXWQHJIM-SSDOTTSWSA-N 1 2 183.211 0.015 20 30 ACEDLO C=CCN[NH+]=Cc1cn(C)[nH]c1=O 308399104 573500526 /nfs/dbraw/zinc/50/05/26/573500526.db2.gz HDEMHGUDFFGRAU-UHFFFAOYSA-N 1 2 180.211 0.235 20 30 ACEDLO C=C[C@@H](COC)[NH2+]Cc1cn(C)nn1 308620669 573555024 /nfs/dbraw/zinc/55/50/24/573555024.db2.gz SXQWGMSGIOEUKG-QMMMGPOBSA-N 1 2 196.254 0.106 20 30 ACEDLO C#CCOCC[NH2+][C@@H](CC)C(=O)OC 308739198 573784246 /nfs/dbraw/zinc/78/42/46/573784246.db2.gz NNILROSINBPPGB-VIFPVBQESA-N 1 2 199.250 0.177 20 30 ACEDLO C#CCOCCNc1cc(C)[nH+]cn1 308744616 573814055 /nfs/dbraw/zinc/81/40/55/573814055.db2.gz QTIBUQGPYHIPNZ-UHFFFAOYSA-N 1 2 191.234 0.847 20 30 ACEDLO CC1(C)CO[C@H](C#N)C[NH2+]1 87204514 573826470 /nfs/dbraw/zinc/82/64/70/573826470.db2.gz PAVWPDHCKUIXHO-ZCFIWIBFSA-N 1 2 140.186 0.277 20 30 ACEDLO C=C[C@H](CO)[NH2+]Cc1nccc(C)n1 717560081 573826487 /nfs/dbraw/zinc/82/64/87/573826487.db2.gz CXUSWIQSTBUVIW-SECBINFHSA-N 1 2 193.250 0.422 20 30 ACEDLO CC1(C)C[NH2+]C[C@H](C#N)O1 87204768 573826832 /nfs/dbraw/zinc/82/68/32/573826832.db2.gz YONVYJILKQNANO-LURJTMIESA-N 1 2 140.186 0.277 20 30 ACEDLO CC1(C)CO[C@@H](C#N)C[NH2+]1 87204516 573831205 /nfs/dbraw/zinc/83/12/05/573831205.db2.gz PAVWPDHCKUIXHO-LURJTMIESA-N 1 2 140.186 0.277 20 30 ACEDLO C=C(Cl)C[NH2+]Cc1cn(C)nn1 131661303 573913897 /nfs/dbraw/zinc/91/38/97/573913897.db2.gz UCDGFSWQSKFHCA-UHFFFAOYSA-N 1 2 186.646 0.657 20 30 ACEDLO Cn1cnnc1C[N@H+](C)CCCC#N 308469779 573946182 /nfs/dbraw/zinc/94/61/82/573946182.db2.gz IGHNBTZILIJQQD-UHFFFAOYSA-N 1 2 193.254 0.551 20 30 ACEDLO Cn1cnnc1C[N@@H+](C)CCCC#N 308469779 573946188 /nfs/dbraw/zinc/94/61/88/573946188.db2.gz IGHNBTZILIJQQD-UHFFFAOYSA-N 1 2 193.254 0.551 20 30 ACEDLO N#CC1CC[NH+](CC[N+](=O)[O-])CC1 306399623 629693895 /nfs/dbraw/zinc/69/38/95/629693895.db2.gz MRRBXLYWISSLDT-UHFFFAOYSA-N 1 2 183.211 0.499 20 30 ACEDLO N#CCC[N@H+]1C[C@@H]2C[C@]2(CO)C1 307517465 629771713 /nfs/dbraw/zinc/77/17/13/629771713.db2.gz JLDZVPBZMVQSKS-DTWKUNHWSA-N 1 2 166.224 0.214 20 30 ACEDLO N#CCC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 307517465 629771717 /nfs/dbraw/zinc/77/17/17/629771717.db2.gz JLDZVPBZMVQSKS-DTWKUNHWSA-N 1 2 166.224 0.214 20 30 ACEDLO N#CCC[N@H+]1C[C@H]2C[C@@]2(CO)C1 307517463 629774567 /nfs/dbraw/zinc/77/45/67/629774567.db2.gz JLDZVPBZMVQSKS-BDAKNGLRSA-N 1 2 166.224 0.214 20 30 ACEDLO N#CCC[N@@H+]1C[C@H]2C[C@@]2(CO)C1 307517463 629774587 /nfs/dbraw/zinc/77/45/87/629774587.db2.gz JLDZVPBZMVQSKS-BDAKNGLRSA-N 1 2 166.224 0.214 20 30 ACEDLO C#CC[N@H+]1C[C@@H](SC)[C@H](N(C)C)C1 307630205 629796044 /nfs/dbraw/zinc/79/60/44/629796044.db2.gz NQZKXYDDSZYJDO-NXEZZACHSA-N 1 2 198.335 0.597 20 30 ACEDLO C#CC[N@@H+]1C[C@@H](SC)[C@H](N(C)C)C1 307630205 629796051 /nfs/dbraw/zinc/79/60/51/629796051.db2.gz NQZKXYDDSZYJDO-NXEZZACHSA-N 1 2 198.335 0.597 20 30 ACEDLO C#CC[N@@H+]1CCNC(=O)[C@@H]1CCC 307754472 629811572 /nfs/dbraw/zinc/81/15/72/629811572.db2.gz ZLPFQRLKEBRRJH-VIFPVBQESA-N 1 2 180.251 0.220 20 30 ACEDLO C#CC[N@@H+]1CC[S@](=O)C[C@H](C)C1 307750996 629809696 /nfs/dbraw/zinc/80/96/96/629809696.db2.gz MBLHVCFIVDVKNX-SKDRFNHKSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC[N@H+]1CC[S@](=O)C[C@H](C)C1 307750996 629809700 /nfs/dbraw/zinc/80/97/00/629809700.db2.gz MBLHVCFIVDVKNX-SKDRFNHKSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC[N@@H+]1CCNC(=O)[C@H]1CCC 307754471 629811090 /nfs/dbraw/zinc/81/10/90/629811090.db2.gz ZLPFQRLKEBRRJH-SECBINFHSA-N 1 2 180.251 0.220 20 30 ACEDLO C#CC[N@H+]1CCNC(=O)[C@H]1CCC 307754471 629811094 /nfs/dbraw/zinc/81/10/94/629811094.db2.gz ZLPFQRLKEBRRJH-SECBINFHSA-N 1 2 180.251 0.220 20 30 ACEDLO C#CC[N@@H+]1CC[S@@](=O)C[C@H](C)C1 307750993 629811464 /nfs/dbraw/zinc/81/14/64/629811464.db2.gz MBLHVCFIVDVKNX-BXKDBHETSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC[N@H+]1CC[S@@](=O)C[C@H](C)C1 307750993 629811466 /nfs/dbraw/zinc/81/14/66/629811466.db2.gz MBLHVCFIVDVKNX-BXKDBHETSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC[N@H+]1CCNC(=O)[C@@H]1CCC 307754472 629811575 /nfs/dbraw/zinc/81/15/75/629811575.db2.gz ZLPFQRLKEBRRJH-VIFPVBQESA-N 1 2 180.251 0.220 20 30 ACEDLO C#C[C@H](C)[N@H+](C)CN1CCCC1=O 307329905 629833358 /nfs/dbraw/zinc/83/33/58/629833358.db2.gz XIRBMYKMQZKTGY-VIFPVBQESA-N 1 2 180.251 0.520 20 30 ACEDLO C#C[C@H](C)[N@@H+](C)CN1CCCC1=O 307329905 629833361 /nfs/dbraw/zinc/83/33/61/629833361.db2.gz XIRBMYKMQZKTGY-VIFPVBQESA-N 1 2 180.251 0.520 20 30 ACEDLO C#C[C@@H](C)[N@H+](C)CN1CCCC1=O 307329904 629834101 /nfs/dbraw/zinc/83/41/01/629834101.db2.gz XIRBMYKMQZKTGY-SECBINFHSA-N 1 2 180.251 0.520 20 30 ACEDLO C#C[C@@H](C)[N@@H+](C)CN1CCCC1=O 307329904 629834104 /nfs/dbraw/zinc/83/41/04/629834104.db2.gz XIRBMYKMQZKTGY-SECBINFHSA-N 1 2 180.251 0.520 20 30 ACEDLO C[C@H](C#N)OCC[N@H+](C)CCC#N 308193795 629843016 /nfs/dbraw/zinc/84/30/16/629843016.db2.gz PKAHOFZVYFCCGQ-SECBINFHSA-N 1 2 181.239 0.761 20 30 ACEDLO C[C@H](C#N)OCC[N@@H+](C)CCC#N 308193795 629843041 /nfs/dbraw/zinc/84/30/41/629843041.db2.gz PKAHOFZVYFCCGQ-SECBINFHSA-N 1 2 181.239 0.761 20 30 ACEDLO C[C@@H](C#N)OCC[N@H+](C)CCC#N 308193796 629843347 /nfs/dbraw/zinc/84/33/47/629843347.db2.gz PKAHOFZVYFCCGQ-VIFPVBQESA-N 1 2 181.239 0.761 20 30 ACEDLO C[C@@H](C#N)OCC[N@@H+](C)CCC#N 308193796 629843350 /nfs/dbraw/zinc/84/33/50/629843350.db2.gz PKAHOFZVYFCCGQ-VIFPVBQESA-N 1 2 181.239 0.761 20 30 ACEDLO CC#CC[N@H+]1CCOC[C@H]1COC 933334568 629855846 /nfs/dbraw/zinc/85/58/46/629855846.db2.gz MVFVDCKZJHLDTJ-SNVBAGLBSA-N 1 2 183.251 0.357 20 30 ACEDLO CC#CC[N@@H+]1CCOC[C@H]1COC 933334568 629855848 /nfs/dbraw/zinc/85/58/48/629855848.db2.gz MVFVDCKZJHLDTJ-SNVBAGLBSA-N 1 2 183.251 0.357 20 30 ACEDLO CC#CC[N@H+]1CCOC[C@@H]1COC 933334567 629856192 /nfs/dbraw/zinc/85/61/92/629856192.db2.gz MVFVDCKZJHLDTJ-JTQLQIEISA-N 1 2 183.251 0.357 20 30 ACEDLO CC#CC[N@@H+]1CCOC[C@@H]1COC 933334567 629856197 /nfs/dbraw/zinc/85/61/97/629856197.db2.gz MVFVDCKZJHLDTJ-JTQLQIEISA-N 1 2 183.251 0.357 20 30 ACEDLO C=C(Cl)C[N@H+]1CC[C@H]1CO 934014413 629871217 /nfs/dbraw/zinc/87/12/17/629871217.db2.gz IWKNIFMGVKQXOK-ZETCQYMHSA-N 1 2 161.632 0.806 20 30 ACEDLO C=C(Cl)C[N@@H+]1CC[C@H]1CO 934014413 629871223 /nfs/dbraw/zinc/87/12/23/629871223.db2.gz IWKNIFMGVKQXOK-ZETCQYMHSA-N 1 2 161.632 0.806 20 30 ACEDLO C=C(Cl)C[N@H+]1CC[C@@H]1CO 934014411 629873566 /nfs/dbraw/zinc/87/35/66/629873566.db2.gz IWKNIFMGVKQXOK-SSDOTTSWSA-N 1 2 161.632 0.806 20 30 ACEDLO C=C(Cl)C[N@@H+]1CC[C@@H]1CO 934014411 629873568 /nfs/dbraw/zinc/87/35/68/629873568.db2.gz IWKNIFMGVKQXOK-SSDOTTSWSA-N 1 2 161.632 0.806 20 30 ACEDLO N#CCC[C@@H](C#N)C[N@H+]1CC[C@@H]1CO 934029943 629877849 /nfs/dbraw/zinc/87/78/49/629877849.db2.gz IUCDHXIWNLBQON-VHSXEESVSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@@H]1CO 934029943 629877854 /nfs/dbraw/zinc/87/78/54/629877854.db2.gz IUCDHXIWNLBQON-VHSXEESVSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@H](C#N)C[N@H+]1CC[C@H]1CO 934029944 629878007 /nfs/dbraw/zinc/87/80/07/629878007.db2.gz IUCDHXIWNLBQON-ZJUUUORDSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@H](C#N)C[N@@H+]1CC[C@H]1CO 934029944 629878011 /nfs/dbraw/zinc/87/80/11/629878011.db2.gz IUCDHXIWNLBQON-ZJUUUORDSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@H](C#N)C[N@H+]1CC[C@@H]1CO 934029941 629878145 /nfs/dbraw/zinc/87/81/45/629878145.db2.gz IUCDHXIWNLBQON-NXEZZACHSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@H](C#N)C[N@@H+]1CC[C@@H]1CO 934029941 629878146 /nfs/dbraw/zinc/87/81/46/629878146.db2.gz IUCDHXIWNLBQON-NXEZZACHSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@@H](C#N)C[N@H+]1CC[C@H]1CO 934029942 629878241 /nfs/dbraw/zinc/87/82/41/629878241.db2.gz IUCDHXIWNLBQON-UWVGGRQHSA-N 1 2 193.250 0.497 20 30 ACEDLO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@H]1CO 934029942 629878247 /nfs/dbraw/zinc/87/82/47/629878247.db2.gz IUCDHXIWNLBQON-UWVGGRQHSA-N 1 2 193.250 0.497 20 30 ACEDLO C#C[C@@H](CC)[NH2+]Cc1c[nH]cn1 229882356 629955156 /nfs/dbraw/zinc/95/51/56/629955156.db2.gz YBEJAYQJAKSHBP-QMMMGPOBSA-N 1 2 163.224 0.911 20 30 ACEDLO C=CCCc1noc([C@@H]([NH3+])COC)n1 823264189 630941101 /nfs/dbraw/zinc/94/11/01/630941101.db2.gz QBZIZBXTHKFEHX-ZETCQYMHSA-N 1 2 197.238 0.834 20 30 ACEDLO C#CC[N@@H+](CC(=O)NCC)C1CC1 308213456 630004133 /nfs/dbraw/zinc/00/41/33/630004133.db2.gz HRYVDINXVRNCAN-UHFFFAOYSA-N 1 2 180.251 0.220 20 30 ACEDLO C#CC[N@H+](CC(=O)NCC)C1CC1 308213456 630004139 /nfs/dbraw/zinc/00/41/39/630004139.db2.gz HRYVDINXVRNCAN-UHFFFAOYSA-N 1 2 180.251 0.220 20 30 ACEDLO C#CCC[N@@H+](CC(=O)OC)C1CC1 308306293 630009421 /nfs/dbraw/zinc/00/94/21/630009421.db2.gz OBZXLMAYDCTFLP-UHFFFAOYSA-N 1 2 181.235 0.647 20 30 ACEDLO C#CCC[N@H+](CC(=O)OC)C1CC1 308306293 630009424 /nfs/dbraw/zinc/00/94/24/630009424.db2.gz OBZXLMAYDCTFLP-UHFFFAOYSA-N 1 2 181.235 0.647 20 30 ACEDLO C#CCC[N@@H+](C)Cc1nnc(C)o1 308478190 630012064 /nfs/dbraw/zinc/01/20/64/630012064.db2.gz MNAAMTYLXXTZNN-UHFFFAOYSA-N 1 2 179.223 0.833 20 30 ACEDLO C#CCC[N@H+](C)Cc1nnc(C)o1 308478190 630012068 /nfs/dbraw/zinc/01/20/68/630012068.db2.gz MNAAMTYLXXTZNN-UHFFFAOYSA-N 1 2 179.223 0.833 20 30 ACEDLO C#CCNC(=O)CCc1[nH]cc[nH+]1 308429479 630012495 /nfs/dbraw/zinc/01/24/95/630012495.db2.gz YVBAGAXHTKNMEP-UHFFFAOYSA-N 1 2 177.207 0.092 20 30 ACEDLO C#CC[NH2+][C@H](C(N)=O)c1ccccc1 308511384 630017895 /nfs/dbraw/zinc/01/78/95/630017895.db2.gz JUXHBJRTEFZCFX-JTQLQIEISA-N 1 2 188.230 0.436 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1ncccn1 931067087 630033014 /nfs/dbraw/zinc/03/30/14/630033014.db2.gz LCOIGJVNJYUGPN-RKDXNWHRSA-N 1 2 193.250 0.674 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1ncccn1 931067086 630033261 /nfs/dbraw/zinc/03/32/61/630033261.db2.gz LCOIGJVNJYUGPN-DTWKUNHWSA-N 1 2 193.250 0.674 20 30 ACEDLO C=CC[N@@H+]1Cc2nc(C)[nH]c(=O)c2C1 931319031 630035634 /nfs/dbraw/zinc/03/56/34/630035634.db2.gz SIIGDYNKKQWLPY-UHFFFAOYSA-N 1 2 191.234 0.992 20 30 ACEDLO C=CC[N@H+]1Cc2nc(C)[nH]c(=O)c2C1 931319031 630035640 /nfs/dbraw/zinc/03/56/40/630035640.db2.gz SIIGDYNKKQWLPY-UHFFFAOYSA-N 1 2 191.234 0.992 20 30 ACEDLO C#C[C@@H](C)N(C)c1cc(NC)[nH+]cn1 893526837 630047752 /nfs/dbraw/zinc/04/77/52/630047752.db2.gz LZUAWOPMUIBGKT-MRVPVSSYSA-N 1 2 190.250 0.976 20 30 ACEDLO C#C[C@@H](C)N(C)c1cc(NC)nc[nH+]1 893526837 630047755 /nfs/dbraw/zinc/04/77/55/630047755.db2.gz LZUAWOPMUIBGKT-MRVPVSSYSA-N 1 2 190.250 0.976 20 30 ACEDLO C#C[C@H](C)N(C)c1cc(NC)[nH+]cn1 893526838 630048321 /nfs/dbraw/zinc/04/83/21/630048321.db2.gz LZUAWOPMUIBGKT-QMMMGPOBSA-N 1 2 190.250 0.976 20 30 ACEDLO C#C[C@H](C)N(C)c1cc(NC)nc[nH+]1 893526838 630048323 /nfs/dbraw/zinc/04/83/23/630048323.db2.gz LZUAWOPMUIBGKT-QMMMGPOBSA-N 1 2 190.250 0.976 20 30 ACEDLO CO[NH+]=C(N)Cc1cccnc1 306168257 630082167 /nfs/dbraw/zinc/08/21/67/630082167.db2.gz XPAUTRPXDPETSR-UHFFFAOYSA-N 1 2 165.196 0.543 20 30 ACEDLO C=C(Cl)C[N@H+]1CCn2ncnc2C1 306194105 630086081 /nfs/dbraw/zinc/08/60/81/630086081.db2.gz DPBFLONFBJOBQF-UHFFFAOYSA-N 1 2 198.657 0.846 20 30 ACEDLO C=C(Cl)C[N@@H+]1CCn2ncnc2C1 306194105 630086075 /nfs/dbraw/zinc/08/60/75/630086075.db2.gz DPBFLONFBJOBQF-UHFFFAOYSA-N 1 2 198.657 0.846 20 30 ACEDLO C#CC[N@H+]1CCCN(CC)C(=O)C1 306243193 630088452 /nfs/dbraw/zinc/08/84/52/630088452.db2.gz WRHHQMJURQEFHK-UHFFFAOYSA-N 1 2 180.251 0.174 20 30 ACEDLO C#CC[N@@H+]1CCCN(CC)C(=O)C1 306243193 630088459 /nfs/dbraw/zinc/08/84/59/630088459.db2.gz WRHHQMJURQEFHK-UHFFFAOYSA-N 1 2 180.251 0.174 20 30 ACEDLO C#CC[N@@H+](C)CC1(C#N)CC1 306627065 630124649 /nfs/dbraw/zinc/12/46/49/630124649.db2.gz JDIBEQBAGWRNHF-UHFFFAOYSA-N 1 2 148.209 0.855 20 30 ACEDLO C#CC[N@H+](C)CC1(C#N)CC1 306627065 630124652 /nfs/dbraw/zinc/12/46/52/630124652.db2.gz JDIBEQBAGWRNHF-UHFFFAOYSA-N 1 2 148.209 0.855 20 30 ACEDLO C=CC[NH+]1CCN(C(=O)OC)CC1 20465775 630234469 /nfs/dbraw/zinc/23/44/69/630234469.db2.gz ZADDVZOJQOJSFJ-UHFFFAOYSA-N 1 2 184.239 0.556 20 30 ACEDLO C#CC[N@@H+]1CC[S@](=O)C[C@@H](C)C1 307750994 630253825 /nfs/dbraw/zinc/25/38/25/630253825.db2.gz MBLHVCFIVDVKNX-CABZTGNLSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC[N@H+]1CC[S@](=O)C[C@@H](C)C1 307750994 630253837 /nfs/dbraw/zinc/25/38/37/630253837.db2.gz MBLHVCFIVDVKNX-CABZTGNLSA-N 1 2 185.292 0.320 20 30 ACEDLO C#CC1(O)C[NH+](C[C@H](C)CCC#N)C1 898145273 630396316 /nfs/dbraw/zinc/39/63/16/630396316.db2.gz VSGPZSICHKRMEI-SNVBAGLBSA-N 1 2 192.262 0.606 20 30 ACEDLO C#CC1(O)C[NH+](C[C@@](C)(CC)OC)C1 898144045 630396638 /nfs/dbraw/zinc/39/66/38/630396638.db2.gz ACQXTCJRFAYTFE-SNVBAGLBSA-N 1 2 197.278 0.481 20 30 ACEDLO C#CC1(O)C[NH+](CC(C)(C)COC)C1 898144207 630397188 /nfs/dbraw/zinc/39/71/88/630397188.db2.gz FSVRIKKYMFXLSZ-UHFFFAOYSA-N 1 2 197.278 0.339 20 30 ACEDLO C#CC1(O)C[NH+](C[C@@H](CCC)OC)C1 898144518 630397437 /nfs/dbraw/zinc/39/74/37/630397437.db2.gz JUNMPXPVEOOWSC-SNVBAGLBSA-N 1 2 197.278 0.481 20 30 ACEDLO C#CC1(O)C[NH+](CC2(C)CC2)C1 898144866 630397833 /nfs/dbraw/zinc/39/78/33/630397833.db2.gz PMJLEBHGYRGDMB-UHFFFAOYSA-N 1 2 165.236 0.466 20 30 ACEDLO C#CC1(O)C[NH+](C[C@](C)(CC)OC)C1 898144044 630397994 /nfs/dbraw/zinc/39/79/94/630397994.db2.gz ACQXTCJRFAYTFE-JTQLQIEISA-N 1 2 197.278 0.481 20 30 ACEDLO C#CC1(O)C[NH+](C[C@@H](C)CCC#N)C1 898145272 630398088 /nfs/dbraw/zinc/39/80/88/630398088.db2.gz VSGPZSICHKRMEI-JTQLQIEISA-N 1 2 192.262 0.606 20 30 ACEDLO C#CC1(O)C[NH+](C[C@H](CCC)OC)C1 898144517 630398097 /nfs/dbraw/zinc/39/80/97/630398097.db2.gz JUNMPXPVEOOWSC-JTQLQIEISA-N 1 2 197.278 0.481 20 30 ACEDLO C#CC[NH+]1CCN(C(=O)/C=C/C)CC1 82261500 630398126 /nfs/dbraw/zinc/39/81/26/630398126.db2.gz KLJYKIAXROIKEZ-HWKANZROSA-N 1 2 192.262 0.340 20 30 ACEDLO C#CC1(O)C[NH+](CC2(SC)CC2)C1 898145413 630398779 /nfs/dbraw/zinc/39/87/79/630398779.db2.gz ZVFBZBMUGFAQPM-UHFFFAOYSA-N 1 2 197.303 0.562 20 30 ACEDLO C=C1CN(C(=O)Cc2c[nH+]cn2C)C1 898700946 630507382 /nfs/dbraw/zinc/50/73/82/630507382.db2.gz LZRWXMLVCARQHY-UHFFFAOYSA-N 1 2 191.234 0.361 20 30 ACEDLO CC#CCNC(=O)Cc1c[nH]c[nH+]1 901255591 630746308 /nfs/dbraw/zinc/74/63/08/630746308.db2.gz DBEIIQFCNVNIPZ-UHFFFAOYSA-N 1 2 177.207 0.092 20 30 ACEDLO C#C[C@@H](C)[N@H+](C)CN1C[C@@H]2C[C@@H]2C1=O 902242891 630748940 /nfs/dbraw/zinc/74/89/40/630748940.db2.gz GVRGTNIWVCRVBI-UTLUCORTSA-N 1 2 192.262 0.376 20 30 ACEDLO C#C[C@@H](C)[N@@H+](C)CN1C[C@@H]2C[C@@H]2C1=O 902242891 630748944 /nfs/dbraw/zinc/74/89/44/630748944.db2.gz GVRGTNIWVCRVBI-UTLUCORTSA-N 1 2 192.262 0.376 20 30 ACEDLO C=Cn1cc(C[NH2+]CCC#N)cn1 232568566 630749112 /nfs/dbraw/zinc/74/91/12/630749112.db2.gz YWVUWOHPPRRZLQ-UHFFFAOYSA-N 1 2 176.223 0.987 20 30 ACEDLO C#C[C@H](C)[N@H+](C)CN1C[C@@H]2C[C@@H]2C1=O 902242890 630749693 /nfs/dbraw/zinc/74/96/93/630749693.db2.gz GVRGTNIWVCRVBI-GUBZILKMSA-N 1 2 192.262 0.376 20 30 ACEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@H]2C[C@@H]2C1=O 902242890 630749696 /nfs/dbraw/zinc/74/96/96/630749696.db2.gz GVRGTNIWVCRVBI-GUBZILKMSA-N 1 2 192.262 0.376 20 30 ACEDLO C#CCN(C)C(=O)Cc1c[nH+]c[nH]1 907682735 630751905 /nfs/dbraw/zinc/75/19/05/630751905.db2.gz RWZNFVOHFOOHCN-UHFFFAOYSA-N 1 2 177.207 0.044 20 30 ACEDLO C#C[C@@H](CC)NC(=O)Cc1c[nH]c[nH+]1 907716939 630754498 /nfs/dbraw/zinc/75/44/98/630754498.db2.gz FUJSPFJJEWUFET-QMMMGPOBSA-N 1 2 191.234 0.480 20 30 ACEDLO C#CCC[NH2+][C@H](C(=O)OC)C(C)C 43442157 630753385 /nfs/dbraw/zinc/75/33/85/630753385.db2.gz OUOMAVNBKBYVQP-VIFPVBQESA-N 1 2 183.251 0.797 20 30 ACEDLO C#C[C@@H](C)N(C)C(=O)Cc1c[nH+]c[nH]1 907774098 630754755 /nfs/dbraw/zinc/75/47/55/630754755.db2.gz JLVFXBMPQNHAOS-MRVPVSSYSA-N 1 2 191.234 0.432 20 30 ACEDLO C#C[C@H](C)N(C)C(=O)Cc1c[nH+]c[nH]1 907774204 630755454 /nfs/dbraw/zinc/75/54/54/630755454.db2.gz JLVFXBMPQNHAOS-QMMMGPOBSA-N 1 2 191.234 0.432 20 30 ACEDLO C#C[C@H](CC)NC(=O)Cc1c[nH]c[nH+]1 907716938 630755740 /nfs/dbraw/zinc/75/57/40/630755740.db2.gz FUJSPFJJEWUFET-MRVPVSSYSA-N 1 2 191.234 0.480 20 30 ACEDLO CC#CCN(C)C(=O)Cc1c[nH+]c[nH]1 908451089 630769280 /nfs/dbraw/zinc/76/92/80/630769280.db2.gz UDJKFGRFMSYQQU-UHFFFAOYSA-N 1 2 191.234 0.434 20 30 ACEDLO CC1(C)OCC([NH2+]CCC#N)CO1 232887017 630802039 /nfs/dbraw/zinc/80/20/39/630802039.db2.gz LAMNKLFQUGJVRK-UHFFFAOYSA-N 1 2 184.239 0.641 20 30 ACEDLO C=CCCNC(=O)Cc1c[nH]c[nH+]1 912378873 630817947 /nfs/dbraw/zinc/81/79/47/630817947.db2.gz KRHPUUMBGQQLCZ-UHFFFAOYSA-N 1 2 179.223 0.645 20 30 ACEDLO C=C1CN(C(=O)Cc2[nH]cc[nH+]2)C1 912446632 630819508 /nfs/dbraw/zinc/81/95/08/630819508.db2.gz VZKSYDSPJVTZRJ-UHFFFAOYSA-N 1 2 177.207 0.351 20 30 ACEDLO C=C1CN(C(=O)Cc2c[nH+]c[nH]2)C1 912445776 630820118 /nfs/dbraw/zinc/82/01/18/630820118.db2.gz GNANCPHOVDAPDT-UHFFFAOYSA-N 1 2 177.207 0.351 20 30 ACEDLO C=C1CN(C(=O)Cc2[nH]c[nH+]c2C)C1 912447759 630820661 /nfs/dbraw/zinc/82/06/61/630820661.db2.gz KNVKOKACFQXPQF-UHFFFAOYSA-N 1 2 191.234 0.659 20 30 ACEDLO C#CCNC(=O)CCCn1cc[nH+]c1 921056193 630821821 /nfs/dbraw/zinc/82/18/21/630821821.db2.gz RIDHOCOYGOIXFT-UHFFFAOYSA-N 1 2 191.234 0.413 20 30 ACEDLO C#CCSCC[NH2+]Cc1ccn[nH]1 164317005 630833082 /nfs/dbraw/zinc/83/30/82/630833082.db2.gz JWPWMTAEPBJWSJ-UHFFFAOYSA-N 1 2 195.291 0.866 20 30 ACEDLO C=C(C)C[NH+]1CC(NC(=O)CC)C1 1030037273 630837997 /nfs/dbraw/zinc/83/79/97/630837997.db2.gz QWOYTUFGPFOGFC-UHFFFAOYSA-N 1 2 182.267 0.773 20 30 ACEDLO C=C(C)C[NH+]1CC(NC(C)=O)C1 1030035997 630838205 /nfs/dbraw/zinc/83/82/05/630838205.db2.gz JHKCLFIIPUEKCJ-UHFFFAOYSA-N 1 2 168.240 0.383 20 30 ACEDLO C=CC[NH+]1CC(NC(=O)CC)C1 1030041857 630839593 /nfs/dbraw/zinc/83/95/93/630839593.db2.gz QYALGBGAIVKLGD-UHFFFAOYSA-N 1 2 168.240 0.383 20 30 ACEDLO C=CC[NH+]1CC(NC(=O)CC2CC2)C1 1030046071 630839999 /nfs/dbraw/zinc/83/99/99/630839999.db2.gz QVPIVBOEDRRHLD-UHFFFAOYSA-N 1 2 194.278 0.773 20 30 ACEDLO C#CCC[NH+]1CC(NC(=O)CC)C1 1030040584 630840247 /nfs/dbraw/zinc/84/02/47/630840247.db2.gz SZGONHCZDALTAB-UHFFFAOYSA-N 1 2 180.251 0.220 20 30 ACEDLO C#CC[N@@H+]1CCN(C)[C@@H](C)C1 82484364 630840480 /nfs/dbraw/zinc/84/04/80/630840480.db2.gz KAMGPVIKJJWFKR-VIFPVBQESA-N 1 2 152.241 0.256 20 30 ACEDLO C#CC[N@H+]1CCN(C)[C@@H](C)C1 82484364 630840483 /nfs/dbraw/zinc/84/04/83/630840483.db2.gz KAMGPVIKJJWFKR-VIFPVBQESA-N 1 2 152.241 0.256 20 30 ACEDLO C=C(C)C[NH+]1CC(NC(=O)C2CC2)C1 1030041680 630840607 /nfs/dbraw/zinc/84/06/07/630840607.db2.gz WEKRTYBLSIIAHQ-UHFFFAOYSA-N 1 2 194.278 0.773 20 30 ACEDLO C#CC[N@@H+]1CCN(C)[C@H](C)C1 82484363 630840658 /nfs/dbraw/zinc/84/06/58/630840658.db2.gz KAMGPVIKJJWFKR-SECBINFHSA-N 1 2 152.241 0.256 20 30 ACEDLO C#CC[N@H+]1CCN(C)[C@H](C)C1 82484363 630840662 /nfs/dbraw/zinc/84/06/62/630840662.db2.gz KAMGPVIKJJWFKR-SECBINFHSA-N 1 2 152.241 0.256 20 30 ACEDLO C#CCC[NH+]1CC(NC(=O)C2CC2)C1 1030040133 630840699 /nfs/dbraw/zinc/84/06/99/630840699.db2.gz NKEDPTZDSGLJIF-UHFFFAOYSA-N 1 2 192.262 0.220 20 30 ACEDLO C#C[C@@H](C)NC(=O)CCn1cc[nH+]c1 165237172 630841164 /nfs/dbraw/zinc/84/11/64/630841164.db2.gz KCUMROQEXOMGBJ-SECBINFHSA-N 1 2 191.234 0.411 20 30 ACEDLO C#C[C@H](C)NC(=O)CCn1cc[nH+]c1 165237074 630842578 /nfs/dbraw/zinc/84/25/78/630842578.db2.gz KCUMROQEXOMGBJ-VIFPVBQESA-N 1 2 191.234 0.411 20 30 ACEDLO C#CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC 1032237499 630844509 /nfs/dbraw/zinc/84/45/09/630844509.db2.gz JSJJQBHPYYQSRD-UWVGGRQHSA-N 1 2 192.262 0.315 20 30 ACEDLO C#CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)CC 1032237499 630844518 /nfs/dbraw/zinc/84/45/18/630844518.db2.gz JSJJQBHPYYQSRD-UWVGGRQHSA-N 1 2 192.262 0.315 20 30 ACEDLO C#C[C@@H](CC)[NH2+]Cc1ncnn1C 229959475 630874247 /nfs/dbraw/zinc/87/42/47/630874247.db2.gz SBHOFEBBWWGHCQ-QMMMGPOBSA-N 1 2 178.239 0.317 20 30 ACEDLO C#C[C@H](CC)[NH2+]Cc1ncnn1CC 229958955 630874119 /nfs/dbraw/zinc/87/41/19/630874119.db2.gz UBPALTYUUXAKEA-SECBINFHSA-N 1 2 192.266 0.799 20 30 ACEDLO C#C[C@@H](CC)[NH2+]Cc1ncnn1CC 229958951 630875303 /nfs/dbraw/zinc/87/53/03/630875303.db2.gz UBPALTYUUXAKEA-VIFPVBQESA-N 1 2 192.266 0.799 20 30 ACEDLO C[C@@H](C#N)C[N@H+](C)C[C@@H]1COCCO1 701492387 630884920 /nfs/dbraw/zinc/88/49/20/630884920.db2.gz LBIHDOGXVMALSV-VHSXEESVSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@@H](C#N)C[N@@H+](C)C[C@@H]1COCCO1 701492387 630884926 /nfs/dbraw/zinc/88/49/26/630884926.db2.gz LBIHDOGXVMALSV-VHSXEESVSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@H](C#N)C[N@H+](C)C[C@H]1COCCO1 701492389 630886304 /nfs/dbraw/zinc/88/63/04/630886304.db2.gz LBIHDOGXVMALSV-ZJUUUORDSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@H](C#N)C[N@@H+](C)C[C@H]1COCCO1 701492389 630886307 /nfs/dbraw/zinc/88/63/07/630886307.db2.gz LBIHDOGXVMALSV-ZJUUUORDSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@@H](C#N)C[N@H+](C)C[C@H]1COCCO1 701492386 630887043 /nfs/dbraw/zinc/88/70/43/630887043.db2.gz LBIHDOGXVMALSV-UWVGGRQHSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@@H](C#N)C[N@@H+](C)C[C@H]1COCCO1 701492386 630887046 /nfs/dbraw/zinc/88/70/46/630887046.db2.gz LBIHDOGXVMALSV-UWVGGRQHSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@H](C#N)C[N@H+](C)C[C@@H]1COCCO1 701492385 630887689 /nfs/dbraw/zinc/88/76/89/630887689.db2.gz LBIHDOGXVMALSV-NXEZZACHSA-N 1 2 198.266 0.493 20 30 ACEDLO C[C@H](C#N)C[N@@H+](C)C[C@@H]1COCCO1 701492385 630887696 /nfs/dbraw/zinc/88/76/96/630887696.db2.gz LBIHDOGXVMALSV-NXEZZACHSA-N 1 2 198.266 0.493 20 30 ACEDLO C#CCC[N@@H+](C)Cc1n[nH]c(=O)o1 852187038 630981273 /nfs/dbraw/zinc/98/12/73/630981273.db2.gz MPXBGQYPEYPLFW-UHFFFAOYSA-N 1 2 181.195 0.230 20 30 ACEDLO C#CCC[N@H+](C)Cc1n[nH]c(=O)o1 852187038 630981277 /nfs/dbraw/zinc/98/12/77/630981277.db2.gz MPXBGQYPEYPLFW-UHFFFAOYSA-N 1 2 181.195 0.230 20 30 ACEDLO C#CCCC[N@@H+](C)Cc1n[nH]c(=O)o1 852187625 630983341 /nfs/dbraw/zinc/98/33/41/630983341.db2.gz SWUMAFKMPFDGDX-UHFFFAOYSA-N 1 2 195.222 0.620 20 30 ACEDLO C#CCCC[N@H+](C)Cc1n[nH]c(=O)o1 852187625 630983345 /nfs/dbraw/zinc/98/33/45/630983345.db2.gz SWUMAFKMPFDGDX-UHFFFAOYSA-N 1 2 195.222 0.620 20 30 ACEDLO C(#CCn1cc[nH+]c1)Cn1ccnc1 221341658 631017987 /nfs/dbraw/zinc/01/79/87/631017987.db2.gz PMHNTZKXJCHPGR-UHFFFAOYSA-N 1 2 186.218 0.783 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1cnn(C)n1 926728056 631067766 /nfs/dbraw/zinc/06/77/66/631067766.db2.gz QWGIVYZUGGDOGB-JGVFFNPUSA-N 1 2 196.254 0.013 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1cnn(C)n1 926728055 631068315 /nfs/dbraw/zinc/06/83/15/631068315.db2.gz QWGIVYZUGGDOGB-HTQZYQBOSA-N 1 2 196.254 0.013 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nonc1C 926727867 631069213 /nfs/dbraw/zinc/06/92/13/631069213.db2.gz ORRCHCLQOHYUSW-POYBYMJQSA-N 1 2 197.238 0.576 20 30 ACEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nonc1C 926727864 631069875 /nfs/dbraw/zinc/06/98/75/631069875.db2.gz ORRCHCLQOHYUSW-HTRCEHHLSA-N 1 2 197.238 0.576 20 30 ACEDLO CC[N@H+](C[C@H](C)C#N)C[C@H](O)CC#N 929429793 631090783 /nfs/dbraw/zinc/09/07/83/631090783.db2.gz RBWLDDZFILOPLD-NXEZZACHSA-N 1 2 195.266 0.743 20 30 ACEDLO CC[N@@H+](C[C@H](C)C#N)C[C@H](O)CC#N 929429793 631090785 /nfs/dbraw/zinc/09/07/85/631090785.db2.gz RBWLDDZFILOPLD-NXEZZACHSA-N 1 2 195.266 0.743 20 30 ACEDLO CC[N@H+](C[C@@H](C)C#N)C[C@H](O)CC#N 929429794 631091424 /nfs/dbraw/zinc/09/14/24/631091424.db2.gz RBWLDDZFILOPLD-VHSXEESVSA-N 1 2 195.266 0.743 20 30 ACEDLO CC[N@@H+](C[C@@H](C)C#N)C[C@H](O)CC#N 929429794 631091426 /nfs/dbraw/zinc/09/14/26/631091426.db2.gz RBWLDDZFILOPLD-VHSXEESVSA-N 1 2 195.266 0.743 20 30 ACEDLO C#CC[N@@H+](CC#CC)C[C@H](O)CC#N 929720893 631100170 /nfs/dbraw/zinc/10/01/70/631100170.db2.gz TXLUQJQSJBJHGU-LLVKDONJSA-N 1 2 190.246 0.219 20 30 ACEDLO C#CC[N@H+](CC#CC)C[C@H](O)CC#N 929720893 631100172 /nfs/dbraw/zinc/10/01/72/631100172.db2.gz TXLUQJQSJBJHGU-LLVKDONJSA-N 1 2 190.246 0.219 20 30 ACEDLO N#CC[C@@H](O)C[N@@H+]1CCOCC12CC2 930360791 631111196 /nfs/dbraw/zinc/11/11/96/631111196.db2.gz POXFFHNQILSZRB-SECBINFHSA-N 1 2 196.250 0.126 20 30 ACEDLO N#CC[C@@H](O)C[N@H+]1CCOCC12CC2 930360791 631111197 /nfs/dbraw/zinc/11/11/97/631111197.db2.gz POXFFHNQILSZRB-SECBINFHSA-N 1 2 196.250 0.126 20 30 ACEDLO CC[C@H](CC#N)[NH2+]CC[N+](=O)[O-] 930693939 631113405 /nfs/dbraw/zinc/11/34/05/631113405.db2.gz WFCRIWZQRRDOCW-SSDOTTSWSA-N 1 2 171.200 0.545 20 30 ACEDLO CC[C@@H](CC#N)[NH2+]CC[N+](=O)[O-] 930693940 631113767 /nfs/dbraw/zinc/11/37/67/631113767.db2.gz 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196.250 0.997 20 30 ACEDLO CC#CC[N@@H+]1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930832370 631115574 /nfs/dbraw/zinc/11/55/74/631115574.db2.gz WWVZDATWCTZITR-KXUCPTDWSA-N 1 2 194.278 0.607 20 30 ACEDLO CC#CC[N@H+]1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930832370 631115577 /nfs/dbraw/zinc/11/55/77/631115577.db2.gz WWVZDATWCTZITR-KXUCPTDWSA-N 1 2 194.278 0.607 20 30 ACEDLO C[C@@H](CC#N)[NH2+]CC[N+](=O)[O-] 930868293 631115841 /nfs/dbraw/zinc/11/58/41/631115841.db2.gz PGIBUUIJGIOXLR-LURJTMIESA-N 1 2 157.173 0.155 20 30 ACEDLO CCOC(=O)/C=C\C[NH2+][C@@H](C)CC#N 930867456 631116247 /nfs/dbraw/zinc/11/62/47/631116247.db2.gz JLLZBEBXXBEPOO-WBSSQXGSSA-N 1 2 196.250 0.997 20 30 ACEDLO CC#CC[N@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930832373 631116285 /nfs/dbraw/zinc/11/62/85/631116285.db2.gz WWVZDATWCTZITR-OPRDCNLKSA-N 1 2 194.278 0.607 20 30 ACEDLO CC#CC[N@@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930832373 631116288 /nfs/dbraw/zinc/11/62/88/631116288.db2.gz WWVZDATWCTZITR-OPRDCNLKSA-N 1 2 194.278 0.607 20 30 ACEDLO C[C@H](CC#N)[NH2+]CC[N+](=O)[O-] 930868300 631116398 /nfs/dbraw/zinc/11/63/98/631116398.db2.gz PGIBUUIJGIOXLR-ZCFIWIBFSA-N 1 2 157.173 0.155 20 30 ACEDLO CC#CC[N@H+]1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 930832368 631116470 /nfs/dbraw/zinc/11/64/70/631116470.db2.gz WWVZDATWCTZITR-IVZWLZJFSA-N 1 2 194.278 0.607 20 30 ACEDLO CC#CC[N@@H+]1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 930832368 631116472 /nfs/dbraw/zinc/11/64/72/631116472.db2.gz WWVZDATWCTZITR-IVZWLZJFSA-N 1 2 194.278 0.607 20 30 ACEDLO CC#CC[N@@H+]1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 930832371 631116597 /nfs/dbraw/zinc/11/65/97/631116597.db2.gz WWVZDATWCTZITR-LPEHRKFASA-N 1 2 194.278 0.607 20 30 ACEDLO CC#CC[N@H+]1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 930832371 631116600 /nfs/dbraw/zinc/11/66/00/631116600.db2.gz WWVZDATWCTZITR-LPEHRKFASA-N 1 2 194.278 0.607 20 30 ACEDLO C#CC[N@@H+]1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930833789 631116624 /nfs/dbraw/zinc/11/66/24/631116624.db2.gz HJCJGJAODPJEKK-HRDYMLBCSA-N 1 2 180.251 0.217 20 30 ACEDLO C#CC[N@H+]1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930833789 631116627 /nfs/dbraw/zinc/11/66/27/631116627.db2.gz HJCJGJAODPJEKK-HRDYMLBCSA-N 1 2 180.251 0.217 20 30 ACEDLO C#CC[N@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930833790 631116750 /nfs/dbraw/zinc/11/67/50/631116750.db2.gz HJCJGJAODPJEKK-IWSPIJDZSA-N 1 2 180.251 0.217 20 30 ACEDLO C#CC[N@@H+]1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930833790 631116754 /nfs/dbraw/zinc/11/67/54/631116754.db2.gz HJCJGJAODPJEKK-IWSPIJDZSA-N 1 2 180.251 0.217 20 30 ACEDLO CCOC(=O)/C=C/C[NH2+][C@H](C)CC#N 930867457 631116915 /nfs/dbraw/zinc/11/69/15/631116915.db2.gz JLLZBEBXXBEPOO-XNPJLODASA-N 1 2 196.250 0.997 20 30 ACEDLO C#CCC[N@@H+]1CCC[C@H]1c1nnc[nH]1 931139528 631121202 /nfs/dbraw/zinc/12/12/02/631121202.db2.gz MNQFFYKCDUGMFA-VIFPVBQESA-N 1 2 190.250 0.965 20 30 ACEDLO C#CCC[N@H+]1CCC[C@H]1c1nnc[nH]1 931139528 631121203 /nfs/dbraw/zinc/12/12/03/631121203.db2.gz MNQFFYKCDUGMFA-VIFPVBQESA-N 1 2 190.250 0.965 20 30 ACEDLO CC1(C)CNC(=O)[C@H]1[NH2+]CCC#N 931665121 631126379 /nfs/dbraw/zinc/12/63/79/631126379.db2.gz VLNRFQHFQOXXLI-SSDOTTSWSA-N 1 2 181.239 0.014 20 30 ACEDLO CC1(C)CNC(=O)[C@@H]1[NH2+]CCC#N 931665122 631126688 /nfs/dbraw/zinc/12/66/88/631126688.db2.gz VLNRFQHFQOXXLI-ZETCQYMHSA-N 1 2 181.239 0.014 20 30 ACEDLO C#CC[N@H+](Cc1cn(C)nn1)C(C)C 932388447 631132537 /nfs/dbraw/zinc/13/25/37/631132537.db2.gz KNTNBSZKTUZQOO-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO C#CC[N@@H+](Cc1cn(C)nn1)C(C)C 932388447 631132541 /nfs/dbraw/zinc/13/25/41/631132541.db2.gz KNTNBSZKTUZQOO-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO C#CC[N@H+](Cc1cnnn1C)C(C)C 932387778 631134076 /nfs/dbraw/zinc/13/40/76/631134076.db2.gz KNIIKNCEWDEAMQ-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO C#CC[N@@H+](Cc1cnnn1C)C(C)C 932387778 631134078 /nfs/dbraw/zinc/13/40/78/631134078.db2.gz KNIIKNCEWDEAMQ-UHFFFAOYSA-N 1 2 192.266 0.659 20 30 ACEDLO CCOC(=O)[C@@H]1CC[N@H+](CCC#N)C1 932649489 631134681 /nfs/dbraw/zinc/13/46/81/631134681.db2.gz OFEHNDRKKVJVMY-SECBINFHSA-N 1 2 196.250 0.785 20 30 ACEDLO CCOC(=O)[C@@H]1CC[N@@H+](CCC#N)C1 932649489 631134682 /nfs/dbraw/zinc/13/46/82/631134682.db2.gz OFEHNDRKKVJVMY-SECBINFHSA-N 1 2 196.250 0.785 20 30 ACEDLO CCOC(=O)[C@H]1CC[N@H+](CCC#N)C1 932649490 631134801 /nfs/dbraw/zinc/13/48/01/631134801.db2.gz OFEHNDRKKVJVMY-VIFPVBQESA-N 1 2 196.250 0.785 20 30 ACEDLO CCOC(=O)[C@H]1CC[N@@H+](CCC#N)C1 932649490 631134806 /nfs/dbraw/zinc/13/48/06/631134806.db2.gz OFEHNDRKKVJVMY-VIFPVBQESA-N 1 2 196.250 0.785 20 30 ACEDLO CCn1c[nH+]c2c1CCN(CC#N)C2 933262306 631139032 /nfs/dbraw/zinc/13/90/32/631139032.db2.gz NXHNQCBHAFYPKD-UHFFFAOYSA-N 1 2 190.250 0.785 20 30 ACEDLO C#CC1(O)C[NH+](CCCC2CC2)C1 934454093 631146991 /nfs/dbraw/zinc/14/69/91/631146991.db2.gz SZZGWFJPGVBKTR-UHFFFAOYSA-N 1 2 179.263 0.857 20 30 ACEDLO C#CC1(O)C[NH+](CC[C@H]2CCOC2)C1 934449567 631147029 /nfs/dbraw/zinc/14/70/29/631147029.db2.gz FAIOUUHBNIXDGI-JTQLQIEISA-N 1 2 195.262 0.093 20 30 ACEDLO C#CC1(O)C[NH+](CCCOCC)C1 934448692 631146719 /nfs/dbraw/zinc/14/67/19/631146719.db2.gz WRBNBMIIDOXEOV-UHFFFAOYSA-N 1 2 183.251 0.093 20 30 ACEDLO C#CC1(O)C[NH+](CC[C@@H]2CCOC2)C1 934449569 631146980 /nfs/dbraw/zinc/14/69/80/631146980.db2.gz FAIOUUHBNIXDGI-SNVBAGLBSA-N 1 2 195.262 0.093 20 30 ACEDLO C#CC1(O)C[NH+](CC/C=C/C=C)C1 934454169 631147000 /nfs/dbraw/zinc/14/70/00/631147000.db2.gz VLHCOAYNYIFEAI-AATRIKPKSA-N 1 2 177.247 0.799 20 30 ACEDLO C#CC1(O)C[NH+](CC/C=C\C=C)C1 934454171 631147069 /nfs/dbraw/zinc/14/70/69/631147069.db2.gz VLHCOAYNYIFEAI-WAYWQWQTSA-N 1 2 177.247 0.799 20 30 ACEDLO C#CC1(O)C[NH+](CCCCCCO)C1 934448723 631147090 /nfs/dbraw/zinc/14/70/90/631147090.db2.gz XOTFKZRMVPYJMO-UHFFFAOYSA-N 1 2 197.278 0.219 20 30 ACEDLO C#CC1(O)C[NH+](CCCCF)C1 934449231 631147117 /nfs/dbraw/zinc/14/71/17/631147117.db2.gz TWCSEGIAMGUYAJ-UHFFFAOYSA-N 1 2 171.215 0.416 20 30 ACEDLO C=CC[NH+]1CC(N(CC)C(C)=O)C1 949542416 631155156 /nfs/dbraw/zinc/15/51/56/631155156.db2.gz HGQYMUAIKNJRFP-UHFFFAOYSA-N 1 2 182.267 0.725 20 30 ACEDLO C#CC[N@@H+](CC)[C@@H]1CCOC1=O 306260603 631168269 /nfs/dbraw/zinc/16/82/69/631168269.db2.gz KNSOFNONKYPISZ-MRVPVSSYSA-N 1 2 167.208 0.257 20 30 ACEDLO C#CC[N@H+](CC)[C@@H]1CCOC1=O 306260603 631168271 /nfs/dbraw/zinc/16/82/71/631168271.db2.gz KNSOFNONKYPISZ-MRVPVSSYSA-N 1 2 167.208 0.257 20 30 ACEDLO C#CC[N@@H+]1CC[S@@](=O)C(C)(C)CC1 306229431 631168443 /nfs/dbraw/zinc/16/84/43/631168443.db2.gz KCPPLLOBEZYWEJ-CYBMUJFWSA-N 1 2 199.319 0.853 20 30 ACEDLO C#CC[N@H+]1CC[S@@](=O)C(C)(C)CC1 306229431 631168444 /nfs/dbraw/zinc/16/84/44/631168444.db2.gz KCPPLLOBEZYWEJ-CYBMUJFWSA-N 1 2 199.319 0.853 20 30 ACEDLO C#CCNC(=O)Cc1[nH]c[nH+]c1C 306258222 631169013 /nfs/dbraw/zinc/16/90/13/631169013.db2.gz ZNOGPCWPSMRBQU-UHFFFAOYSA-N 1 2 177.207 0.010 20 30 ACEDLO C#CC[N@@H+](C)Cc1cnc(C)nc1 306263506 631170047 /nfs/dbraw/zinc/17/00/47/631170047.db2.gz NKMMTHNCHPVDPA-UHFFFAOYSA-N 1 2 175.235 0.850 20 30 ACEDLO C#CC[N@H+](C)Cc1cnc(C)nc1 306263506 631170049 /nfs/dbraw/zinc/17/00/49/631170049.db2.gz NKMMTHNCHPVDPA-UHFFFAOYSA-N 1 2 175.235 0.850 20 30 ACEDLO C[C@H]1C[C@@H]1/C(N)=[NH+]/O 83804801 524837804 /nfs/dbraw/zinc/83/78/04/524837804.db2.gz XQKKCWTWUNYJPD-IMJSIDKUSA-N 1 2 114.148 0.389 20 30 ACEDLO C[C@H]1C[C@H]1/C(N)=[NH+]/O 83804805 524947185 /nfs/dbraw/zinc/94/71/85/524947185.db2.gz XQKKCWTWUNYJPD-IUYQGCFVSA-N 1 2 114.148 0.389 20 30 ACEDLO C[C@@H]1C[C@@H]1/C(N)=[NH+]/O 83804799 525298979 /nfs/dbraw/zinc/29/89/79/525298979.db2.gz XQKKCWTWUNYJPD-DMTCNVIQSA-N 1 2 114.148 0.389 20 30 ACEDLO C[C@@H]1C[C@H]1/C(N)=[NH+]/O 83804803 525472356 /nfs/dbraw/zinc/47/23/56/525472356.db2.gz XQKKCWTWUNYJPD-QWWZWVQMSA-N 1 2 114.148 0.389 20 30 ACEDLO CCn1nccc1C[NH2+]CCC#N 164828907 1224194948 /nfs/dbraw/zinc/19/49/48/1224194948.db2.gz RICCIWUBAKMAEX-UHFFFAOYSA-N 1 2 178.239 0.906 20 30 ACEDLO C#CCC[NH2+][C@]1(C)CCOC1=O 307304611 1224282260 /nfs/dbraw/zinc/28/22/60/1224282260.db2.gz WMVOCPOGFULQSM-SECBINFHSA-N 1 2 167.208 0.305 20 30 ACEDLO CCCC[NH+]1CC(O)(CC#N)C1 308034646 1224293264 /nfs/dbraw/zinc/29/32/64/1224293264.db2.gz KACUJIVQHRRKEJ-UHFFFAOYSA-N 1 2 168.240 0.747 20 30 ACEDLO C=C[C@@H](COC)[NH2+]Cc1cnn(C)n1 393211056 1224332431 /nfs/dbraw/zinc/33/24/31/1224332431.db2.gz IRONOQDQGZWTTD-QMMMGPOBSA-N 1 2 196.254 0.106 20 30 ACEDLO C=C[C@H](COC)[NH2+]Cc1cnn(C)n1 393211053 1224333606 /nfs/dbraw/zinc/33/36/06/1224333606.db2.gz IRONOQDQGZWTTD-MRVPVSSYSA-N 1 2 196.254 0.106 20 30 ACEDLO CC[C@@H](C#N)NC(=O)Cc1[nH]cc[nH+]1 1118694847 1224365338 /nfs/dbraw/zinc/36/53/38/1224365338.db2.gz YAWKTKFCJSPAEP-ZETCQYMHSA-N 1 2 192.222 0.371 20 30 ACEDLO C=C[C@H](CO)[NH2+]Cc1nncs1 1119809499 1224365949 /nfs/dbraw/zinc/36/59/49/1224365949.db2.gz SCQKBVUBEPUJOB-ZCFIWIBFSA-N 1 2 185.252 0.175 20 30 ACEDLO N#CCNC(=O)CCCn1cc[nH+]c1 1326568966 1224434946 /nfs/dbraw/zinc/43/49/46/1224434946.db2.gz YAXGAFWDVQSXDD-UHFFFAOYSA-N 1 2 192.222 0.303 20 30 ACEDLO C[C@H](CC#N)NC(=O)Cc1c[nH]c[nH+]1 1331932205 1224453822 /nfs/dbraw/zinc/45/38/22/1224453822.db2.gz VTRNKGYWEPNIGQ-SSDOTTSWSA-N 1 2 192.222 0.371 20 30 ACEDLO C[C@@H](CC#N)NC(=O)Cc1c[nH]c[nH+]1 1331932206 1224454115 /nfs/dbraw/zinc/45/41/15/1224454115.db2.gz VTRNKGYWEPNIGQ-ZETCQYMHSA-N 1 2 192.222 0.371 20 30 ACEDLO C=CC[N@@H+](C)Cc1nnc(CC)[nH]1 388580095 538433483 /nfs/dbraw/zinc/43/34/83/538433483.db2.gz BAPHWBRBAAYZAX-UHFFFAOYSA-N 1 2 180.255 0.985 20 30 ACEDLO C=CC[N@H+](C)Cc1nnc(CC)[nH]1 388580095 538433484 /nfs/dbraw/zinc/43/34/84/538433484.db2.gz BAPHWBRBAAYZAX-UHFFFAOYSA-N 1 2 180.255 0.985 20 30 ACEDLO O=CC1([NH+]2CCOCC2)CCOCC1 258217063 527139633 /nfs/dbraw/zinc/13/96/33/527139633.db2.gz YDGJICXNPXVZNT-UHFFFAOYSA-N 1 2 199.250 0.067 20 30 ACEDLO