smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)C[NH+]1CCC(C(=O)OC)CC1 ZINC000007647632 645459658 /nfs/dbraw/zinc/45/96/58/645459658.db2.gz DPLIWDIUWBEXCX-UHFFFAOYSA-N 1 2 238.287 -0.379 20 30 BBEDLO N#Cc1ncn(CC[NH+]2CCOCC2)n1 ZINC000014143675 589217872 /nfs/dbraw/zinc/21/78/72/589217872.db2.gz WYYZTJVDYQKTNH-UHFFFAOYSA-N 1 2 207.237 -0.518 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000016354642 384195683 /nfs/dbraw/zinc/19/56/83/384195683.db2.gz RKNBFIJCDGRQKA-UHFFFAOYSA-N 1 2 225.292 -0.808 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000016354642 384195679 /nfs/dbraw/zinc/19/56/79/384195679.db2.gz RKNBFIJCDGRQKA-UHFFFAOYSA-N 1 2 225.292 -0.808 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCCN(C(C)=O)CC1 ZINC000016444236 344308762 /nfs/dbraw/zinc/30/87/62/344308762.db2.gz GQZUOYLHAAOJBX-UHFFFAOYSA-N 1 2 237.303 -0.710 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCCN(C(C)=O)CC1 ZINC000016444236 344308758 /nfs/dbraw/zinc/30/87/58/344308758.db2.gz GQZUOYLHAAOJBX-UHFFFAOYSA-N 1 2 237.303 -0.710 20 30 BBEDLO C=CCNC(=O)C[NH+]1CCN(CCC#N)CC1 ZINC000024242421 347604772 /nfs/dbraw/zinc/60/47/72/347604772.db2.gz FSLZRQXDBLTFED-UHFFFAOYSA-N 1 2 236.319 -0.180 20 30 BBEDLO C#CC[NH+]1CCN(c2ccc3nnnn3n2)CC1 ZINC000026029093 345052500 /nfs/dbraw/zinc/05/25/00/345052500.db2.gz NMCBLKPHSBUVAO-UHFFFAOYSA-N 1 2 243.274 -0.726 20 30 BBEDLO CC(C)C[N@@H+](CC(N)=O)CC(=O)NCCC#N ZINC000026127519 634399288 /nfs/dbraw/zinc/39/92/88/634399288.db2.gz BPFCRUFNMPFWDI-UHFFFAOYSA-N 1 2 240.307 -0.540 20 30 BBEDLO CC(C)C[N@H+](CC(N)=O)CC(=O)NCCC#N ZINC000026127519 634399284 /nfs/dbraw/zinc/39/92/84/634399284.db2.gz BPFCRUFNMPFWDI-UHFFFAOYSA-N 1 2 240.307 -0.540 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)Cc1cnn(C)c1 ZINC000026875533 591550329 /nfs/dbraw/zinc/55/03/29/591550329.db2.gz XQYXXOVDOURJAQ-UHFFFAOYSA-N 1 2 220.276 -0.399 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)Cc1cnn(C)c1 ZINC000026875533 591550325 /nfs/dbraw/zinc/55/03/25/591550325.db2.gz XQYXXOVDOURJAQ-UHFFFAOYSA-N 1 2 220.276 -0.399 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)CC(=O)NC(C)(C)C ZINC000026886076 591553789 /nfs/dbraw/zinc/55/37/89/591553789.db2.gz QIGXEXFOYWIMKO-UHFFFAOYSA-N 1 2 239.319 -0.418 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)CC(=O)NC(C)(C)C ZINC000026886076 591553786 /nfs/dbraw/zinc/55/37/86/591553786.db2.gz QIGXEXFOYWIMKO-UHFFFAOYSA-N 1 2 239.319 -0.418 20 30 BBEDLO Cn1cc(C[N@@H+](C)CC(=O)NCCC#N)cn1 ZINC000027363287 591617756 /nfs/dbraw/zinc/61/77/56/591617756.db2.gz CANRMTHXHPQZLS-UHFFFAOYSA-N 1 2 235.291 -0.118 20 30 BBEDLO Cn1cc(C[N@H+](C)CC(=O)NCCC#N)cn1 ZINC000027363287 591617755 /nfs/dbraw/zinc/61/77/55/591617755.db2.gz CANRMTHXHPQZLS-UHFFFAOYSA-N 1 2 235.291 -0.118 20 30 BBEDLO CN(C)C(=O)C[N@@H+](C)CC(=O)NCCC#N ZINC000027364821 591617508 /nfs/dbraw/zinc/61/75/08/591617508.db2.gz GBMKJGLKXHBDFH-UHFFFAOYSA-N 1 2 226.280 -0.964 20 30 BBEDLO CN(C)C(=O)C[N@H+](C)CC(=O)NCCC#N ZINC000027364821 591617505 /nfs/dbraw/zinc/61/75/05/591617505.db2.gz GBMKJGLKXHBDFH-UHFFFAOYSA-N 1 2 226.280 -0.964 20 30 BBEDLO CC(C)NC(=O)C[N@@H+](C)CC(=O)NCCC#N ZINC000027365367 591616899 /nfs/dbraw/zinc/61/68/99/591616899.db2.gz FOJXPCFETSHITM-UHFFFAOYSA-N 1 2 240.307 -0.527 20 30 BBEDLO CC(C)NC(=O)C[N@H+](C)CC(=O)NCCC#N ZINC000027365367 591616895 /nfs/dbraw/zinc/61/68/95/591616895.db2.gz FOJXPCFETSHITM-UHFFFAOYSA-N 1 2 240.307 -0.527 20 30 BBEDLO C[N@@H+](CC(=O)NCCC#N)CC(=O)NC1CC1 ZINC000027365519 591618208 /nfs/dbraw/zinc/61/82/08/591618208.db2.gz PIDHUGDDAPGVOS-UHFFFAOYSA-N 1 2 238.291 -0.773 20 30 BBEDLO C[N@H+](CC(=O)NCCC#N)CC(=O)NC1CC1 ZINC000027365519 591618203 /nfs/dbraw/zinc/61/82/03/591618203.db2.gz PIDHUGDDAPGVOS-UHFFFAOYSA-N 1 2 238.291 -0.773 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000027567040 591646232 /nfs/dbraw/zinc/64/62/32/591646232.db2.gz OTNWPJSEGLHPEA-JTQLQIEISA-N 1 2 237.303 -0.712 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC000027567040 591646230 /nfs/dbraw/zinc/64/62/30/591646230.db2.gz OTNWPJSEGLHPEA-JTQLQIEISA-N 1 2 237.303 -0.712 20 30 BBEDLO N#Cc1ccnc(N2CC[NH+](CC(N)=O)CC2)c1 ZINC000029443700 132267783 /nfs/dbraw/zinc/26/77/83/132267783.db2.gz UAOAUPFSJSAUSL-UHFFFAOYSA-N 1 2 245.286 -0.439 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](C)C1 ZINC000029814260 387311581 /nfs/dbraw/zinc/31/15/81/387311581.db2.gz YYBBGRMOQIIYCF-ZJUUUORDSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](C)C1 ZINC000029814260 387311576 /nfs/dbraw/zinc/31/15/76/387311576.db2.gz YYBBGRMOQIIYCF-ZJUUUORDSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](C)C1 ZINC000029814262 387312251 /nfs/dbraw/zinc/31/22/51/387312251.db2.gz YYBBGRMOQIIYCF-UWVGGRQHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C)C1 ZINC000029814262 387312244 /nfs/dbraw/zinc/31/22/44/387312244.db2.gz YYBBGRMOQIIYCF-UWVGGRQHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C=C(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000032770690 134160919 /nfs/dbraw/zinc/16/09/19/134160919.db2.gz XJOKKNGXNJARHE-VIFPVBQESA-N 1 2 226.276 -0.074 20 30 BBEDLO C=C(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000032770690 134160918 /nfs/dbraw/zinc/16/09/18/134160918.db2.gz XJOKKNGXNJARHE-VIFPVBQESA-N 1 2 226.276 -0.074 20 30 BBEDLO C=C(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000032770692 134161034 /nfs/dbraw/zinc/16/10/34/134161034.db2.gz XJOKKNGXNJARHE-SECBINFHSA-N 1 2 226.276 -0.074 20 30 BBEDLO C=C(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000032770692 134161033 /nfs/dbraw/zinc/16/10/33/134161033.db2.gz XJOKKNGXNJARHE-SECBINFHSA-N 1 2 226.276 -0.074 20 30 BBEDLO CN(CCC#N)C(=O)CC[N@H+]1CCNC(=O)C1 ZINC000034674227 343277042 /nfs/dbraw/zinc/27/70/42/343277042.db2.gz AYFJJJMXHIHZGS-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO CN(CCC#N)C(=O)CC[N@@H+]1CCNC(=O)C1 ZINC000034674227 343277041 /nfs/dbraw/zinc/27/70/41/343277041.db2.gz AYFJJJMXHIHZGS-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO N#CCSCC(=O)N1CC[NH+](CCO)CC1 ZINC000035234064 134161650 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BBEDLO C#CCN1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000054994572 363582917 /nfs/dbraw/zinc/58/29/17/363582917.db2.gz CXRGYRPWABKEEJ-LLVKDONJSA-N 1 2 235.331 -0.096 20 30 BBEDLO C#CCN(CC)C(=O)NCC[NH+]1CCOCC1 ZINC000055089717 363585504 /nfs/dbraw/zinc/58/55/04/363585504.db2.gz DCVLFDHRZMROPT-UHFFFAOYSA-N 1 2 239.319 -0.017 20 30 BBEDLO C=CCNC(=O)C[N@@H+](CCC)CC(=O)NC ZINC000056508745 353379176 /nfs/dbraw/zinc/37/91/76/353379176.db2.gz IVRJDPFHWCAEBN-UHFFFAOYSA-N 1 2 227.308 -0.253 20 30 BBEDLO C=CCNC(=O)C[N@H+](CCC)CC(=O)NC ZINC000056508745 353379172 /nfs/dbraw/zinc/37/91/72/353379172.db2.gz IVRJDPFHWCAEBN-UHFFFAOYSA-N 1 2 227.308 -0.253 20 30 BBEDLO C#CCNC(=O)C[N@@H+](CCC)CC(=O)NC ZINC000056508871 640548479 /nfs/dbraw/zinc/54/84/79/640548479.db2.gz AHQDDLMNIVXGTL-UHFFFAOYSA-N 1 2 225.292 -0.806 20 30 BBEDLO C#CCNC(=O)C[N@H+](CCC)CC(=O)NC ZINC000056508871 640548472 /nfs/dbraw/zinc/54/84/72/640548472.db2.gz AHQDDLMNIVXGTL-UHFFFAOYSA-N 1 2 225.292 -0.806 20 30 BBEDLO C#CCNC(=O)C[N@H+](CCC)CC(=O)N(C)C ZINC000056510821 636039402 /nfs/dbraw/zinc/03/94/02/636039402.db2.gz PIRJHBABICGHEP-UHFFFAOYSA-N 1 2 239.319 -0.464 20 30 BBEDLO C#CCNC(=O)C[N@@H+](CCC)CC(=O)N(C)C ZINC000056510821 636039399 /nfs/dbraw/zinc/03/93/99/636039399.db2.gz PIRJHBABICGHEP-UHFFFAOYSA-N 1 2 239.319 -0.464 20 30 BBEDLO CNC(=O)NC(=O)C[NH+]1CCC(C#N)CC1 ZINC000057907881 191132019 /nfs/dbraw/zinc/13/20/19/191132019.db2.gz UFRVJCGTHYJDTQ-UHFFFAOYSA-N 1 2 224.264 -0.322 20 30 BBEDLO C=CCN1CC[NH+](CC(=O)N(C)C)CC1 ZINC000058087162 350142147 /nfs/dbraw/zinc/14/21/47/350142147.db2.gz XREZQLONTBHFQP-UHFFFAOYSA-N 1 2 211.309 -0.122 20 30 BBEDLO C=CC[NH+]1CCN(CC(=O)N(C)C)CC1 ZINC000058087162 350142145 /nfs/dbraw/zinc/14/21/45/350142145.db2.gz XREZQLONTBHFQP-UHFFFAOYSA-N 1 2 211.309 -0.122 20 30 BBEDLO C=CCNC(=O)NCC[NH+]1CCOCC1 ZINC000060908772 358930083 /nfs/dbraw/zinc/93/00/83/358930083.db2.gz NXDTUZMEQGJWNX-UHFFFAOYSA-N 1 2 213.281 -0.196 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000061782156 368570766 /nfs/dbraw/zinc/57/07/66/368570766.db2.gz DCNQLFKFOOMYAB-LLVKDONJSA-N 1 2 222.288 -0.057 20 30 BBEDLO C#CCN1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000061784909 353533292 /nfs/dbraw/zinc/53/32/92/353533292.db2.gz PIXLFXBCORXUED-UHFFFAOYSA-N 1 2 223.320 -0.238 20 30 BBEDLO C#CC[NH+]1CCN(CC(=O)NC(C)C)CC1 ZINC000061784909 353533288 /nfs/dbraw/zinc/53/32/88/353533288.db2.gz PIXLFXBCORXUED-UHFFFAOYSA-N 1 2 223.320 -0.238 20 30 BBEDLO C=CCNC(=O)C[N@H+](C)CC(=O)N(C)C ZINC000061785068 368569745 /nfs/dbraw/zinc/56/97/45/368569745.db2.gz NWUFCJDSMXCLQR-UHFFFAOYSA-N 1 2 213.281 -0.691 20 30 BBEDLO C=CCNC(=O)C[N@@H+](C)CC(=O)N(C)C ZINC000061785068 368569739 /nfs/dbraw/zinc/56/97/39/368569739.db2.gz NWUFCJDSMXCLQR-UHFFFAOYSA-N 1 2 213.281 -0.691 20 30 BBEDLO C#CCN1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000061798335 386484727 /nfs/dbraw/zinc/48/47/27/386484727.db2.gz DGEQYSXDOOENRF-UHFFFAOYSA-N 1 2 221.304 -0.484 20 30 BBEDLO C#CC[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000061798335 386484722 /nfs/dbraw/zinc/48/47/22/386484722.db2.gz DGEQYSXDOOENRF-UHFFFAOYSA-N 1 2 221.304 -0.484 20 30 BBEDLO C#CC[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000061798369 360681470 /nfs/dbraw/zinc/68/14/70/360681470.db2.gz ARTWMIQVFQGHGE-UHFFFAOYSA-N 1 2 235.331 -0.140 20 30 BBEDLO C#CCN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000061798369 360681465 /nfs/dbraw/zinc/68/14/65/360681465.db2.gz ARTWMIQVFQGHGE-UHFFFAOYSA-N 1 2 235.331 -0.140 20 30 BBEDLO C=CCNC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000061799555 368572049 /nfs/dbraw/zinc/57/20/49/368572049.db2.gz YDURRNWPPHWTSC-UHFFFAOYSA-N 1 2 227.308 -0.255 20 30 BBEDLO C=CCNC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000061799555 368572045 /nfs/dbraw/zinc/57/20/45/368572045.db2.gz YDURRNWPPHWTSC-UHFFFAOYSA-N 1 2 227.308 -0.255 20 30 BBEDLO Cc1nc(CC(N)=[NH+]OCC(N)=O)cs1 ZINC000063456914 368585037 /nfs/dbraw/zinc/58/50/37/368585037.db2.gz NPTRAGBQZNUBKK-UHFFFAOYSA-N 1 2 228.277 -0.232 20 30 BBEDLO C[C@H](C#N)C[N@@H+](C)CCN1C(=O)CNC1=O ZINC000064795454 360962346 /nfs/dbraw/zinc/96/23/46/360962346.db2.gz YVNDWKKOHRDFIH-MRVPVSSYSA-N 1 2 224.264 -0.370 20 30 BBEDLO C[C@H](C#N)C[N@H+](C)CCN1C(=O)CNC1=O ZINC000064795454 360962343 /nfs/dbraw/zinc/96/23/43/360962343.db2.gz YVNDWKKOHRDFIH-MRVPVSSYSA-N 1 2 224.264 -0.370 20 30 BBEDLO COC(=O)CNC(=O)[C@@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000064795644 368614590 /nfs/dbraw/zinc/61/45/90/368614590.db2.gz QGINCNXEBRRJEG-DTWKUNHWSA-N 1 2 241.291 -0.244 20 30 BBEDLO COC(=O)CNC(=O)[C@@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000064795644 368614586 /nfs/dbraw/zinc/61/45/86/368614586.db2.gz QGINCNXEBRRJEG-DTWKUNHWSA-N 1 2 241.291 -0.244 20 30 BBEDLO C[C@@H](C#N)C[N@@H+](C)CCN1C(=O)CNC1=O ZINC000066469084 361288481 /nfs/dbraw/zinc/28/84/81/361288481.db2.gz YVNDWKKOHRDFIH-QMMMGPOBSA-N 1 2 224.264 -0.370 20 30 BBEDLO C[C@@H](C#N)C[N@H+](C)CCN1C(=O)CNC1=O ZINC000066469084 361288475 /nfs/dbraw/zinc/28/84/75/361288475.db2.gz YVNDWKKOHRDFIH-QMMMGPOBSA-N 1 2 224.264 -0.370 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[N@@H+](C)C[C@H](C)C#N ZINC000066469229 361290087 /nfs/dbraw/zinc/29/00/87/361290087.db2.gz QGINCNXEBRRJEG-BDAKNGLRSA-N 1 2 241.291 -0.244 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[N@H+](C)C[C@H](C)C#N ZINC000066469229 361290083 /nfs/dbraw/zinc/29/00/83/361290083.db2.gz QGINCNXEBRRJEG-BDAKNGLRSA-N 1 2 241.291 -0.244 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[N@@H+](C)C[C@@H](C)C#N ZINC000066469231 361290157 /nfs/dbraw/zinc/29/01/57/361290157.db2.gz QGINCNXEBRRJEG-IUCAKERBSA-N 1 2 241.291 -0.244 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[N@H+](C)C[C@@H](C)C#N ZINC000066469231 361290151 /nfs/dbraw/zinc/29/01/51/361290151.db2.gz QGINCNXEBRRJEG-IUCAKERBSA-N 1 2 241.291 -0.244 20 30 BBEDLO C[N@@H+](CC(=O)NCC#N)CC(=O)N1CCCC1 ZINC000066474051 370583685 /nfs/dbraw/zinc/58/36/85/370583685.db2.gz MHQLGTOLMIMTCX-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO C[N@H+](CC(=O)NCC#N)CC(=O)N1CCCC1 ZINC000066474051 370583684 /nfs/dbraw/zinc/58/36/84/370583684.db2.gz MHQLGTOLMIMTCX-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO CCNC(=O)C[N@@H+](CC)CC(=O)NCC#N ZINC000066492228 368651479 /nfs/dbraw/zinc/65/14/79/368651479.db2.gz LXHGNJNTVYFRBO-UHFFFAOYSA-N 1 2 226.280 -0.916 20 30 BBEDLO CCNC(=O)C[N@H+](CC)CC(=O)NCC#N ZINC000066492228 368651477 /nfs/dbraw/zinc/65/14/77/368651477.db2.gz LXHGNJNTVYFRBO-UHFFFAOYSA-N 1 2 226.280 -0.916 20 30 BBEDLO CC(C)C[N@@H+](CC(N)=O)CC(=O)NCC#N ZINC000066492539 368651225 /nfs/dbraw/zinc/65/12/25/368651225.db2.gz RINRHNNFVXLGGM-UHFFFAOYSA-N 1 2 226.280 -0.931 20 30 BBEDLO CC(C)C[N@H+](CC(N)=O)CC(=O)NCC#N ZINC000066492539 368651220 /nfs/dbraw/zinc/65/12/20/368651220.db2.gz RINRHNNFVXLGGM-UHFFFAOYSA-N 1 2 226.280 -0.931 20 30 BBEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000066492659 372326337 /nfs/dbraw/zinc/32/63/37/372326337.db2.gz PZFLORHKAHUDIS-RKDXNWHRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@H](C)CO1 ZINC000066492659 372326334 /nfs/dbraw/zinc/32/63/34/372326334.db2.gz PZFLORHKAHUDIS-RKDXNWHRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1CO[C@@H](C)C[N@H+]1CC(=O)NCC#N ZINC000066492660 372326260 /nfs/dbraw/zinc/32/62/60/372326260.db2.gz PZFLORHKAHUDIS-BDAKNGLRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1CO[C@@H](C)C[N@@H+]1CC(=O)NCC#N ZINC000066492660 372326258 /nfs/dbraw/zinc/32/62/58/372326258.db2.gz PZFLORHKAHUDIS-BDAKNGLRSA-N 1 2 211.265 -0.265 20 30 BBEDLO CC1(C)C[N@@H+](CC(=O)NCC#N)CCO1 ZINC000066494153 191137560 /nfs/dbraw/zinc/13/75/60/191137560.db2.gz MVPDSQYJVLRXPH-UHFFFAOYSA-N 1 2 211.265 -0.263 20 30 BBEDLO CC1(C)C[N@H+](CC(=O)NCC#N)CCO1 ZINC000066494153 191137557 /nfs/dbraw/zinc/13/75/57/191137557.db2.gz MVPDSQYJVLRXPH-UHFFFAOYSA-N 1 2 211.265 -0.263 20 30 BBEDLO CCCC[N@@H+](CC(N)=O)CC(=O)NCC#N ZINC000066494284 398123904 /nfs/dbraw/zinc/12/39/04/398123904.db2.gz FSGOTSAQXXKZKA-UHFFFAOYSA-N 1 2 226.280 -0.786 20 30 BBEDLO CCCC[N@H+](CC(N)=O)CC(=O)NCC#N ZINC000066494284 398123902 /nfs/dbraw/zinc/12/39/02/398123902.db2.gz FSGOTSAQXXKZKA-UHFFFAOYSA-N 1 2 226.280 -0.786 20 30 BBEDLO N#CCNC(=O)C[N@H+](CC(N)=O)C1CCCC1 ZINC000066494574 398310070 /nfs/dbraw/zinc/31/00/70/398310070.db2.gz FOPSZJMUXLTZMB-UHFFFAOYSA-N 1 2 238.291 -0.644 20 30 BBEDLO N#CCNC(=O)C[N@@H+](CC(N)=O)C1CCCC1 ZINC000066494574 398310068 /nfs/dbraw/zinc/31/00/68/398310068.db2.gz FOPSZJMUXLTZMB-UHFFFAOYSA-N 1 2 238.291 -0.644 20 30 BBEDLO CCC[N@@H+](CC(=O)NCC#N)CC(=O)N(C)C ZINC000066495593 343871201 /nfs/dbraw/zinc/87/12/01/343871201.db2.gz UUHQDNBVIAFKJS-UHFFFAOYSA-N 1 2 240.307 -0.574 20 30 BBEDLO CCC[N@H+](CC(=O)NCC#N)CC(=O)N(C)C ZINC000066495593 343871198 /nfs/dbraw/zinc/87/11/98/343871198.db2.gz UUHQDNBVIAFKJS-UHFFFAOYSA-N 1 2 240.307 -0.574 20 30 BBEDLO CC1(C)COCC[N@H+]1CC(=O)NCC#N ZINC000066495670 368651491 /nfs/dbraw/zinc/65/14/91/368651491.db2.gz YHFOCILXDIMCJX-UHFFFAOYSA-N 1 2 211.265 -0.263 20 30 BBEDLO CC1(C)COCC[N@@H+]1CC(=O)NCC#N ZINC000066495670 368651489 /nfs/dbraw/zinc/65/14/89/368651489.db2.gz YHFOCILXDIMCJX-UHFFFAOYSA-N 1 2 211.265 -0.263 20 30 BBEDLO CC[N@@H+](CC(=O)NCC#N)Cc1cnn(C)c1 ZINC000066497462 370584934 /nfs/dbraw/zinc/58/49/34/370584934.db2.gz GEIBTQJOAHOKJZ-UHFFFAOYSA-N 1 2 235.291 -0.118 20 30 BBEDLO CC[N@H+](CC(=O)NCC#N)Cc1cnn(C)c1 ZINC000066497462 370584929 /nfs/dbraw/zinc/58/49/29/370584929.db2.gz GEIBTQJOAHOKJZ-UHFFFAOYSA-N 1 2 235.291 -0.118 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000066563853 388720222 /nfs/dbraw/zinc/72/02/22/388720222.db2.gz DCNQLFKFOOMYAB-NSHDSACASA-N 1 2 222.288 -0.057 20 30 BBEDLO CC[N@@H+](CC(=O)NCC#N)CC(=O)N(C)C ZINC000066657016 370600605 /nfs/dbraw/zinc/60/06/05/370600605.db2.gz YAQVLLWYWFIQGA-UHFFFAOYSA-N 1 2 226.280 -0.964 20 30 BBEDLO CC[N@H+](CC(=O)NCC#N)CC(=O)N(C)C ZINC000066657016 370600601 /nfs/dbraw/zinc/60/06/01/370600601.db2.gz YAQVLLWYWFIQGA-UHFFFAOYSA-N 1 2 226.280 -0.964 20 30 BBEDLO CCC[N@@H+](CC(=O)NC)CC(=O)NCC#N ZINC000066664786 387089023 /nfs/dbraw/zinc/08/90/23/387089023.db2.gz LYHBRZIWZSMGGT-UHFFFAOYSA-N 1 2 226.280 -0.916 20 30 BBEDLO CCC[N@H+](CC(=O)NC)CC(=O)NCC#N ZINC000066664786 387089014 /nfs/dbraw/zinc/08/90/14/387089014.db2.gz LYHBRZIWZSMGGT-UHFFFAOYSA-N 1 2 226.280 -0.916 20 30 BBEDLO C#CCNC(=O)CC[NH2+]Cc1ccn[nH]1 ZINC000066991148 388726933 /nfs/dbraw/zinc/72/69/33/388726933.db2.gz OWHVUFHESOJUEL-UHFFFAOYSA-N 1 2 206.249 -0.361 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000068757639 343924794 /nfs/dbraw/zinc/92/47/94/343924794.db2.gz HYIXBMFFKBTLAR-SECBINFHSA-N 1 2 225.292 -0.372 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCCC[C@@H]1C(N)=O ZINC000068757639 343924792 /nfs/dbraw/zinc/92/47/92/343924792.db2.gz HYIXBMFFKBTLAR-SECBINFHSA-N 1 2 225.292 -0.372 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCCC[C@H]1C(N)=O ZINC000068757644 343924710 /nfs/dbraw/zinc/92/47/10/343924710.db2.gz HYIXBMFFKBTLAR-VIFPVBQESA-N 1 2 225.292 -0.372 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCCC[C@H]1C(N)=O ZINC000068757644 343924709 /nfs/dbraw/zinc/92/47/09/343924709.db2.gz HYIXBMFFKBTLAR-VIFPVBQESA-N 1 2 225.292 -0.372 20 30 BBEDLO C[N@@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000068765717 344493458 /nfs/dbraw/zinc/49/34/58/344493458.db2.gz XVRZGRVATHNZQS-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO C[N@H+](CC(N)=O)Cc1ccnc(C#N)c1 ZINC000068765717 344493457 /nfs/dbraw/zinc/49/34/57/344493457.db2.gz XVRZGRVATHNZQS-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO COCC[N@@H+](CCC#N)C[C@H](O)COC ZINC000068891319 344512192 /nfs/dbraw/zinc/51/21/92/344512192.db2.gz BENNYXNTYKOWQH-JTQLQIEISA-N 1 2 216.281 -0.144 20 30 BBEDLO COCC[N@H+](CCC#N)C[C@H](O)COC ZINC000068891319 344512190 /nfs/dbraw/zinc/51/21/90/344512190.db2.gz BENNYXNTYKOWQH-JTQLQIEISA-N 1 2 216.281 -0.144 20 30 BBEDLO COCC[N@@H+](CCC#N)C[C@@H](O)COC ZINC000068891320 344512031 /nfs/dbraw/zinc/51/20/31/344512031.db2.gz BENNYXNTYKOWQH-SNVBAGLBSA-N 1 2 216.281 -0.144 20 30 BBEDLO COCC[N@H+](CCC#N)C[C@@H](O)COC ZINC000068891320 344512029 /nfs/dbraw/zinc/51/20/29/344512029.db2.gz BENNYXNTYKOWQH-SNVBAGLBSA-N 1 2 216.281 -0.144 20 30 BBEDLO COCC[N@H+](CCC#N)CCOCCO ZINC000070844983 343513182 /nfs/dbraw/zinc/51/31/82/343513182.db2.gz ZLVRVXKASKVIQJ-UHFFFAOYSA-N 1 2 216.281 -0.143 20 30 BBEDLO COCC[N@@H+](CCC#N)CCOCCO ZINC000070844983 343513178 /nfs/dbraw/zinc/51/31/78/343513178.db2.gz ZLVRVXKASKVIQJ-UHFFFAOYSA-N 1 2 216.281 -0.143 20 30 BBEDLO CNC(=O)CC[N@H+](CCC#N)CCOC ZINC000070846154 343513108 /nfs/dbraw/zinc/51/31/08/343513108.db2.gz ORJOIGIHYOZENP-UHFFFAOYSA-N 1 2 213.281 -0.015 20 30 BBEDLO CNC(=O)CC[N@@H+](CCC#N)CCOC ZINC000070846154 343513106 /nfs/dbraw/zinc/51/31/06/343513106.db2.gz ORJOIGIHYOZENP-UHFFFAOYSA-N 1 2 213.281 -0.015 20 30 BBEDLO C#CC[N@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000071113049 325055868 /nfs/dbraw/zinc/05/58/68/325055868.db2.gz DHXJHQISFAMAKI-SNVBAGLBSA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CC[N@@H+](CCOC)[C@@H]1CCS(=O)(=O)C1 ZINC000071113049 325055865 /nfs/dbraw/zinc/05/58/65/325055865.db2.gz DHXJHQISFAMAKI-SNVBAGLBSA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CC[N@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000071113052 325056015 /nfs/dbraw/zinc/05/60/15/325056015.db2.gz DHXJHQISFAMAKI-JTQLQIEISA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CC[N@@H+](CCOC)[C@H]1CCS(=O)(=O)C1 ZINC000071113052 325056013 /nfs/dbraw/zinc/05/60/13/325056013.db2.gz DHXJHQISFAMAKI-JTQLQIEISA-N 1 2 231.317 -0.245 20 30 BBEDLO COCC[N@@H+](CCC#N)CCN1CCNC1=O ZINC000071230753 343636653 /nfs/dbraw/zinc/63/66/53/343636653.db2.gz WCZCUZPCLDDDCG-UHFFFAOYSA-N 1 2 240.307 -0.126 20 30 BBEDLO COCC[N@H+](CCC#N)CCN1CCNC1=O ZINC000071230753 343636650 /nfs/dbraw/zinc/63/66/50/343636650.db2.gz WCZCUZPCLDDDCG-UHFFFAOYSA-N 1 2 240.307 -0.126 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCC[C@H]1C(=O)NC ZINC000072020311 487946618 /nfs/dbraw/zinc/94/66/18/487946618.db2.gz OMNQKFUCAREJKK-VIFPVBQESA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCC[C@H]1C(=O)NC ZINC000072020311 487946614 /nfs/dbraw/zinc/94/66/14/487946614.db2.gz OMNQKFUCAREJKK-VIFPVBQESA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCC[C@@H]1C(=O)NC ZINC000072020312 487946855 /nfs/dbraw/zinc/94/68/55/487946855.db2.gz OMNQKFUCAREJKK-SECBINFHSA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCC[C@@H]1C(=O)NC ZINC000072020312 487946852 /nfs/dbraw/zinc/94/68/52/487946852.db2.gz OMNQKFUCAREJKK-SECBINFHSA-N 1 2 225.292 -0.501 20 30 BBEDLO COCC[N@@H+](CCC#N)CCC(=O)NC(N)=O ZINC000072689255 369486699 /nfs/dbraw/zinc/48/66/99/369486699.db2.gz AFVXVFUWJNGTEM-UHFFFAOYSA-N 1 2 242.279 -0.567 20 30 BBEDLO COCC[N@H+](CCC#N)CCC(=O)NC(N)=O ZINC000072689255 369486694 /nfs/dbraw/zinc/48/66/94/369486694.db2.gz AFVXVFUWJNGTEM-UHFFFAOYSA-N 1 2 242.279 -0.567 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)N(C)C ZINC000072878477 398189279 /nfs/dbraw/zinc/18/92/79/398189279.db2.gz WMTDAOCIRIIIDJ-VIFPVBQESA-N 1 2 227.308 -0.303 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@H+](C)CC(=O)N(C)C ZINC000072878477 398189277 /nfs/dbraw/zinc/18/92/77/398189277.db2.gz WMTDAOCIRIIIDJ-VIFPVBQESA-N 1 2 227.308 -0.303 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)N(C)C ZINC000072878478 351694449 /nfs/dbraw/zinc/69/44/49/351694449.db2.gz WMTDAOCIRIIIDJ-SECBINFHSA-N 1 2 227.308 -0.303 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)N(C)C ZINC000072878478 351694447 /nfs/dbraw/zinc/69/44/47/351694447.db2.gz WMTDAOCIRIIIDJ-SECBINFHSA-N 1 2 227.308 -0.303 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)N1CCNC1=O ZINC000072906130 533118809 /nfs/dbraw/zinc/11/88/09/533118809.db2.gz RVKOXYUPOXTTLF-UHFFFAOYSA-N 1 2 219.244 -0.893 20 30 BBEDLO C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCN(C)CC1 ZINC000072938044 359092575 /nfs/dbraw/zinc/09/25/75/359092575.db2.gz PPKXYZWAKMJISG-NSHDSACASA-N 1 2 238.335 -0.006 20 30 BBEDLO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCN(C)CC1 ZINC000072938045 359092733 /nfs/dbraw/zinc/09/27/33/359092733.db2.gz PPKXYZWAKMJISG-LLVKDONJSA-N 1 2 238.335 -0.006 20 30 BBEDLO C#CC[N@H+](CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000072971785 368789052 /nfs/dbraw/zinc/78/90/52/368789052.db2.gz YTADHEJLVKNVMW-SECBINFHSA-N 1 2 217.290 -0.899 20 30 BBEDLO C#CC[N@@H+](CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000072971785 368789048 /nfs/dbraw/zinc/78/90/48/368789048.db2.gz YTADHEJLVKNVMW-SECBINFHSA-N 1 2 217.290 -0.899 20 30 BBEDLO C#CC[N@H+](CCO)[C@H]1CCS(=O)(=O)C1 ZINC000072971787 368788382 /nfs/dbraw/zinc/78/83/82/368788382.db2.gz YTADHEJLVKNVMW-VIFPVBQESA-N 1 2 217.290 -0.899 20 30 BBEDLO C#CC[N@@H+](CCO)[C@H]1CCS(=O)(=O)C1 ZINC000072971787 368788375 /nfs/dbraw/zinc/78/83/75/368788375.db2.gz YTADHEJLVKNVMW-VIFPVBQESA-N 1 2 217.290 -0.899 20 30 BBEDLO CCn1cc(C[N@@H+](C)CC(=O)NCC#N)cn1 ZINC000072983099 368788550 /nfs/dbraw/zinc/78/85/50/368788550.db2.gz MAKJAHLBNOIHQP-UHFFFAOYSA-N 1 2 235.291 -0.025 20 30 BBEDLO CCn1cc(C[N@H+](C)CC(=O)NCC#N)cn1 ZINC000072983099 368788547 /nfs/dbraw/zinc/78/85/47/368788547.db2.gz MAKJAHLBNOIHQP-UHFFFAOYSA-N 1 2 235.291 -0.025 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCNC(=O)CC1 ZINC000073698031 353294966 /nfs/dbraw/zinc/29/49/66/353294966.db2.gz OMUISBWHCQJJQB-UHFFFAOYSA-N 1 2 211.265 -0.890 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCNC(=O)CC1 ZINC000073698031 353294962 /nfs/dbraw/zinc/29/49/62/353294962.db2.gz OMUISBWHCQJJQB-UHFFFAOYSA-N 1 2 211.265 -0.890 20 30 BBEDLO C#CC[NH+]1CCN(CN2CCOC2=S)CC1 ZINC000074171420 325230107 /nfs/dbraw/zinc/23/01/07/325230107.db2.gz YDULOAJZRFLBMX-UHFFFAOYSA-N 1 2 239.344 -0.188 20 30 BBEDLO C#CCN(CC#C)C(=O)Cn1cc[nH+]c1 ZINC000074226622 368833921 /nfs/dbraw/zinc/83/39/21/368833921.db2.gz DFUXCJXOVWYGHF-UHFFFAOYSA-N 1 2 201.229 -0.022 20 30 BBEDLO C#CCN(CC#C)C[C@H](O)C[NH+]1CCOCC1 ZINC000076185238 344799320 /nfs/dbraw/zinc/79/93/20/344799320.db2.gz BWHRZMXWNIHAKN-ZDUSSCGKSA-N 1 2 236.315 -0.752 20 30 BBEDLO C#CCN(CC#C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000076185239 344799177 /nfs/dbraw/zinc/79/91/77/344799177.db2.gz BWHRZMXWNIHAKN-CYBMUJFWSA-N 1 2 236.315 -0.752 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NC[C@@H]1CCCO1 ZINC000076185241 398226401 /nfs/dbraw/zinc/22/64/01/398226401.db2.gz KDNMMFHOMFGTMP-LBPRGKRZSA-N 1 2 234.299 -0.150 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NC[C@H]1CCCO1 ZINC000076185242 398226884 /nfs/dbraw/zinc/22/68/84/398226884.db2.gz KDNMMFHOMFGTMP-GFCCVEGCSA-N 1 2 234.299 -0.150 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NCCC ZINC000076185400 353332195 /nfs/dbraw/zinc/33/21/95/353332195.db2.gz NOJALINYLYPQQZ-UHFFFAOYSA-N 1 2 235.287 -0.209 20 30 BBEDLO C#CC[NH+](CC#C)Cc1cc(=O)n(C)c(=O)n1C ZINC000076185464 398226503 /nfs/dbraw/zinc/22/65/03/398226503.db2.gz ZEEVQOGXZMIOAN-UHFFFAOYSA-N 1 2 245.282 -0.848 20 30 BBEDLO C#CC[NH+](CC#C)CCNS(=O)(=O)CC ZINC000076185500 487958635 /nfs/dbraw/zinc/95/86/35/487958635.db2.gz AJLKTADGJYBYRV-UHFFFAOYSA-N 1 2 228.317 -0.506 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NC1CC1 ZINC000076185559 325335453 /nfs/dbraw/zinc/33/54/53/325335453.db2.gz AYZQQNVQMCKPLG-UHFFFAOYSA-N 1 2 233.271 -0.457 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NCCC(=O)OC ZINC000076185685 353331857 /nfs/dbraw/zinc/33/18/57/353331857.db2.gz TYTUPWVVNZMBMZ-UHFFFAOYSA-N 1 2 236.271 -0.766 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)N1CCOCC1 ZINC000076185726 398226552 /nfs/dbraw/zinc/22/65/52/398226552.db2.gz AVEOAEMXQHVFQK-UHFFFAOYSA-N 1 2 220.272 -0.586 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NCCCOC ZINC000076185836 487959112 /nfs/dbraw/zinc/95/91/12/487959112.db2.gz MBRHEQZPZCWJOI-UHFFFAOYSA-N 1 2 222.288 -0.293 20 30 BBEDLO C#CCN(CC#C)CC[NH+]1CCOCC1 ZINC000076185877 344799754 /nfs/dbraw/zinc/79/97/54/344799754.db2.gz TYCKDCDKSAMUHT-UHFFFAOYSA-N 1 2 206.289 -0.113 20 30 BBEDLO C#CC[NH+](CC#C)CC(=O)NC(=O)NCC ZINC000076186049 325335401 /nfs/dbraw/zinc/33/54/01/325335401.db2.gz PSOHBTOMGJKFTL-UHFFFAOYSA-N 1 2 221.260 -0.600 20 30 BBEDLO C[C@@H]1C[N@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000076667711 384060514 /nfs/dbraw/zinc/06/05/14/384060514.db2.gz HEHACTQFHIBSIO-DTORHVGOSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1C[N@@H+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000076667711 384060508 /nfs/dbraw/zinc/06/05/08/384060508.db2.gz HEHACTQFHIBSIO-DTORHVGOSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1C[NH+](CC(=O)NCC#N)C[C@H](C)O1 ZINC000076667714 344805347 /nfs/dbraw/zinc/80/53/47/344805347.db2.gz HEHACTQFHIBSIO-IUCAKERBSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1C[NH+](CC(=O)NCC#N)C[C@@H](C)O1 ZINC000076667717 344805228 /nfs/dbraw/zinc/80/52/28/344805228.db2.gz HEHACTQFHIBSIO-RKDXNWHRSA-N 1 2 211.265 -0.265 20 30 BBEDLO CCN(CC)C(=O)C[N@@H+](C)CC(=O)NCC#N ZINC000076668170 135045410 /nfs/dbraw/zinc/04/54/10/135045410.db2.gz BPJMVPBJGGCCLN-UHFFFAOYSA-N 1 2 240.307 -0.574 20 30 BBEDLO CCN(CC)C(=O)C[N@H+](C)CC(=O)NCC#N ZINC000076668170 135045408 /nfs/dbraw/zinc/04/54/08/135045408.db2.gz BPJMVPBJGGCCLN-UHFFFAOYSA-N 1 2 240.307 -0.574 20 30 BBEDLO CN(C)C(=O)[C@@H]1CCC[N@H+]1CC(=O)NCC#N ZINC000076668312 344805223 /nfs/dbraw/zinc/80/52/23/344805223.db2.gz COUYVEZGPJTAIX-VIFPVBQESA-N 1 2 238.291 -0.821 20 30 BBEDLO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CC(=O)NCC#N ZINC000076668312 344805222 /nfs/dbraw/zinc/80/52/22/344805222.db2.gz COUYVEZGPJTAIX-VIFPVBQESA-N 1 2 238.291 -0.821 20 30 BBEDLO CN(C)C(=O)[C@H]1CCC[N@H+]1CC(=O)NCC#N ZINC000076668317 344805309 /nfs/dbraw/zinc/80/53/09/344805309.db2.gz COUYVEZGPJTAIX-SECBINFHSA-N 1 2 238.291 -0.821 20 30 BBEDLO CN(C)C(=O)[C@H]1CCC[N@@H+]1CC(=O)NCC#N ZINC000076668317 344805306 /nfs/dbraw/zinc/80/53/06/344805306.db2.gz COUYVEZGPJTAIX-SECBINFHSA-N 1 2 238.291 -0.821 20 30 BBEDLO NC(CN1CCOCC1)=[NH+]OCc1ccon1 ZINC000077239637 592320272 /nfs/dbraw/zinc/32/02/72/592320272.db2.gz XXIOHXPOOWXPKG-UHFFFAOYSA-N 1 2 240.263 -0.204 20 30 BBEDLO CN(CC[NH+]1CCOCC1)C(=O)CC#N ZINC000077304644 384064118 /nfs/dbraw/zinc/06/41/18/384064118.db2.gz GRRNJRYRGHCJAE-UHFFFAOYSA-N 1 2 211.265 -0.309 20 30 BBEDLO C[C@@H]1COC[C@H](C)[N@@H+]1CC(=O)NCC#N ZINC000077367793 384066411 /nfs/dbraw/zinc/06/64/11/384066411.db2.gz WMYYSZPUTQNFDH-DTORHVGOSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1COC[C@H](C)[N@H+]1CC(=O)NCC#N ZINC000077367793 384066407 /nfs/dbraw/zinc/06/64/07/384066407.db2.gz WMYYSZPUTQNFDH-DTORHVGOSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1COC[C@H](C)[NH+]1CC(=O)NCC#N ZINC000077367795 384067884 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C#CCNC(=O)CN(C)Cc1[nH+]ccn1C ZINC000105968510 588236204 /nfs/dbraw/zinc/23/62/04/588236204.db2.gz GNLFIJLYEUJCOO-UHFFFAOYSA-N 1 2 220.276 -0.399 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C2(C(=O)NC)CC2)CC1 ZINC000106294861 588264802 /nfs/dbraw/zinc/26/48/02/588264802.db2.gz UUPHBRIIONJLFI-UHFFFAOYSA-N 1 2 249.314 -0.710 20 30 BBEDLO C=CCNC(=O)C[N@H+](CCOC)[C@@H](C)C(N)=O ZINC000106313697 355773884 /nfs/dbraw/zinc/77/38/84/355773884.db2.gz FACGSKFQNQHBTO-VIFPVBQESA-N 1 2 243.307 -0.889 20 30 BBEDLO C=CCNC(=O)C[N@@H+](CCOC)[C@@H](C)C(N)=O ZINC000106313697 355773880 /nfs/dbraw/zinc/77/38/80/355773880.db2.gz FACGSKFQNQHBTO-VIFPVBQESA-N 1 2 243.307 -0.889 20 30 BBEDLO C=CCNC(=O)C[N@H+](CCOC)[C@H](C)C(N)=O ZINC000106313700 355774060 /nfs/dbraw/zinc/77/40/60/355774060.db2.gz FACGSKFQNQHBTO-SECBINFHSA-N 1 2 243.307 -0.889 20 30 BBEDLO C=CCNC(=O)C[N@@H+](CCOC)[C@H](C)C(N)=O ZINC000106313700 355774058 /nfs/dbraw/zinc/77/40/58/355774058.db2.gz FACGSKFQNQHBTO-SECBINFHSA-N 1 2 243.307 -0.889 20 30 BBEDLO CS(=O)(=O)NCC[NH+]1CCC(C#N)CC1 ZINC000107299995 385188963 /nfs/dbraw/zinc/18/89/63/385188963.db2.gz JGNSHYKFIZUCHQ-UHFFFAOYSA-N 1 2 231.321 -0.229 20 30 BBEDLO C[N@@H+](CC(=O)NCC#N)[C@@H]1CCCCNC1=O ZINC000108858964 588494878 /nfs/dbraw/zinc/49/48/78/588494878.db2.gz KDOUCILXLVXQTO-SECBINFHSA-N 1 2 238.291 -0.773 20 30 BBEDLO C[N@H+](CC(=O)NCC#N)[C@@H]1CCCCNC1=O ZINC000108858964 588494877 /nfs/dbraw/zinc/49/48/77/588494877.db2.gz KDOUCILXLVXQTO-SECBINFHSA-N 1 2 238.291 -0.773 20 30 BBEDLO C[N@@H+](CC(=O)NCC#N)[C@H]1CCCCNC1=O ZINC000108858965 588494719 /nfs/dbraw/zinc/49/47/19/588494719.db2.gz KDOUCILXLVXQTO-VIFPVBQESA-N 1 2 238.291 -0.773 20 30 BBEDLO C[N@H+](CC(=O)NCC#N)[C@H]1CCCCNC1=O ZINC000108858965 588494717 /nfs/dbraw/zinc/49/47/17/588494717.db2.gz KDOUCILXLVXQTO-VIFPVBQESA-N 1 2 238.291 -0.773 20 30 BBEDLO C#CC[N@H+](CCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000108866013 388052682 /nfs/dbraw/zinc/05/26/82/388052682.db2.gz NCDMMKFSLGEZSX-SNVBAGLBSA-N 1 2 231.317 -0.509 20 30 BBEDLO C#CC[N@@H+](CCCO)[C@@H]1CCS(=O)(=O)C1 ZINC000108866013 388052679 /nfs/dbraw/zinc/05/26/79/388052679.db2.gz NCDMMKFSLGEZSX-SNVBAGLBSA-N 1 2 231.317 -0.509 20 30 BBEDLO C#CC[N@H+](CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000108866015 388053093 /nfs/dbraw/zinc/05/30/93/388053093.db2.gz NCDMMKFSLGEZSX-JTQLQIEISA-N 1 2 231.317 -0.509 20 30 BBEDLO C#CC[N@@H+](CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000108866015 388053088 /nfs/dbraw/zinc/05/30/88/388053088.db2.gz NCDMMKFSLGEZSX-JTQLQIEISA-N 1 2 231.317 -0.509 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)NC2)CC1 ZINC000110312470 588645896 /nfs/dbraw/zinc/64/58/96/588645896.db2.gz PRAYXGFJMCFUOA-LLVKDONJSA-N 1 2 249.314 -0.710 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)NC2)CC1 ZINC000110312473 588645677 /nfs/dbraw/zinc/64/56/77/588645677.db2.gz PRAYXGFJMCFUOA-NSHDSACASA-N 1 2 249.314 -0.710 20 30 BBEDLO CCC[N@H+](CC#N)CCC(=O)NCC(=O)OC ZINC000111205156 344583733 /nfs/dbraw/zinc/58/37/33/344583733.db2.gz MLZTVYHKCALHIF-UHFFFAOYSA-N 1 2 241.291 -0.099 20 30 BBEDLO CCC[N@@H+](CC#N)CCC(=O)NCC(=O)OC ZINC000111205156 344583729 /nfs/dbraw/zinc/58/37/29/344583729.db2.gz MLZTVYHKCALHIF-UHFFFAOYSA-N 1 2 241.291 -0.099 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCCC[C@H]1C(=O)NC ZINC000112154035 588783290 /nfs/dbraw/zinc/78/32/90/588783290.db2.gz HLYAAXMYCLDHQN-JTQLQIEISA-N 1 2 237.303 -0.664 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCCC[C@H]1C(=O)NC ZINC000112154035 588783289 /nfs/dbraw/zinc/78/32/89/588783289.db2.gz HLYAAXMYCLDHQN-JTQLQIEISA-N 1 2 237.303 -0.664 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)NC ZINC000112154036 588783387 /nfs/dbraw/zinc/78/33/87/588783387.db2.gz HLYAAXMYCLDHQN-SNVBAGLBSA-N 1 2 237.303 -0.664 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCCC[C@@H]1C(=O)NC ZINC000112154036 588783386 /nfs/dbraw/zinc/78/33/86/588783386.db2.gz HLYAAXMYCLDHQN-SNVBAGLBSA-N 1 2 237.303 -0.664 20 30 BBEDLO COCCO[NH+]=C(N)C(C)(C)NC(C)=O ZINC000112335999 588794392 /nfs/dbraw/zinc/79/43/92/588794392.db2.gz GITCIPIPOLAAGJ-UHFFFAOYSA-N 1 2 217.269 -0.164 20 30 BBEDLO C#CC[NH+]1CCN(CN2CCCC2=O)CC1 ZINC000113239368 353157591 /nfs/dbraw/zinc/15/75/91/353157591.db2.gz UQVXMEIGZURTBL-UHFFFAOYSA-N 1 2 221.304 -0.183 20 30 BBEDLO C#CCC[NH+]1CCN(C(=O)C(=O)NC2CC2)CC1 ZINC000115354313 645623630 /nfs/dbraw/zinc/62/36/30/645623630.db2.gz RFVUJHKXBYXSCG-UHFFFAOYSA-N 1 2 249.314 -0.568 20 30 BBEDLO CC[C@@H]1COCC[N@H+]1CC(=O)NCC#N ZINC000115576551 535834569 /nfs/dbraw/zinc/83/45/69/535834569.db2.gz XQRSRUMQERGTRE-SECBINFHSA-N 1 2 211.265 -0.263 20 30 BBEDLO CC[C@@H]1COCC[N@@H+]1CC(=O)NCC#N ZINC000115576551 535834564 /nfs/dbraw/zinc/83/45/64/535834564.db2.gz XQRSRUMQERGTRE-SECBINFHSA-N 1 2 211.265 -0.263 20 30 BBEDLO CC[C@H]1COCC[N@H+]1CC(=O)NCC#N ZINC000115576554 136218311 /nfs/dbraw/zinc/21/83/11/136218311.db2.gz XQRSRUMQERGTRE-VIFPVBQESA-N 1 2 211.265 -0.263 20 30 BBEDLO CC[C@H]1COCC[N@@H+]1CC(=O)NCC#N ZINC000115576554 136218310 /nfs/dbraw/zinc/21/83/10/136218310.db2.gz XQRSRUMQERGTRE-VIFPVBQESA-N 1 2 211.265 -0.263 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H](NS(C)(=O)=O)C1 ZINC000116890541 383949736 /nfs/dbraw/zinc/94/97/36/383949736.db2.gz GJJNCTPTXFUGSQ-MRVPVSSYSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@H+]1CC[C@@H](NS(C)(=O)=O)C1 ZINC000116890541 383949732 /nfs/dbraw/zinc/94/97/32/383949732.db2.gz GJJNCTPTXFUGSQ-MRVPVSSYSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116890543 383954321 /nfs/dbraw/zinc/95/43/21/383954321.db2.gz GJJNCTPTXFUGSQ-QMMMGPOBSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000116890543 383954315 /nfs/dbraw/zinc/95/43/15/383954315.db2.gz GJJNCTPTXFUGSQ-QMMMGPOBSA-N 1 2 202.279 -0.757 20 30 BBEDLO CCN(CC#N)C[C@H](O)C[NH+]1CCOCC1 ZINC000118002151 487733449 /nfs/dbraw/zinc/73/34/49/487733449.db2.gz IDLQOIOQYYLRFQ-NSHDSACASA-N 1 2 227.308 -0.475 20 30 BBEDLO CCN(CC#N)C[C@@H](O)C[NH+]1CCOCC1 ZINC000118002153 487732871 /nfs/dbraw/zinc/73/28/71/487732871.db2.gz IDLQOIOQYYLRFQ-LLVKDONJSA-N 1 2 227.308 -0.475 20 30 BBEDLO C[N@H+]1CCO[C@H](CNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000119864295 173106774 /nfs/dbraw/zinc/10/67/74/173106774.db2.gz XNJXTZRNGCSIEU-SNVBAGLBSA-N 1 2 248.286 -0.053 20 30 BBEDLO C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000119864295 173106773 /nfs/dbraw/zinc/10/67/73/173106773.db2.gz XNJXTZRNGCSIEU-SNVBAGLBSA-N 1 2 248.286 -0.053 20 30 BBEDLO C[N@H+]1CCO[C@@H](CNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000119864477 173102357 /nfs/dbraw/zinc/10/23/57/173102357.db2.gz XNJXTZRNGCSIEU-JTQLQIEISA-N 1 2 248.286 -0.053 20 30 BBEDLO C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000119864477 173102356 /nfs/dbraw/zinc/10/23/56/173102356.db2.gz XNJXTZRNGCSIEU-JTQLQIEISA-N 1 2 248.286 -0.053 20 30 BBEDLO C#CCCN1CC[NH+]([C@H]2CCN(C)C2=O)CC1 ZINC000120278026 589398712 /nfs/dbraw/zinc/39/87/12/589398712.db2.gz LIMHKTUVJLRWFM-LBPRGKRZSA-N 1 2 235.331 -0.142 20 30 BBEDLO C#CCCN1CC[NH+]([C@@H]2CCN(C)C2=O)CC1 ZINC000120278219 589398892 /nfs/dbraw/zinc/39/88/92/589398892.db2.gz LIMHKTUVJLRWFM-GFCCVEGCSA-N 1 2 235.331 -0.142 20 30 BBEDLO C#CC[N@@H+]1CC[C@H](S(=O)(=O)NC2CC2)C1 ZINC000120524136 134229956 /nfs/dbraw/zinc/22/99/56/134229956.db2.gz VMZCNWCYNPLDMA-JTQLQIEISA-N 1 2 228.317 -0.224 20 30 BBEDLO C#CC[N@H+]1CC[C@H](S(=O)(=O)NC2CC2)C1 ZINC000120524136 134229955 /nfs/dbraw/zinc/22/99/55/134229955.db2.gz VMZCNWCYNPLDMA-JTQLQIEISA-N 1 2 228.317 -0.224 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H](S(=O)(=O)NC2CC2)C1 ZINC000120524266 134229944 /nfs/dbraw/zinc/22/99/44/134229944.db2.gz VMZCNWCYNPLDMA-SNVBAGLBSA-N 1 2 228.317 -0.224 20 30 BBEDLO C#CC[N@H+]1CC[C@@H](S(=O)(=O)NC2CC2)C1 ZINC000120524266 134229943 /nfs/dbraw/zinc/22/99/43/134229943.db2.gz VMZCNWCYNPLDMA-SNVBAGLBSA-N 1 2 228.317 -0.224 20 30 BBEDLO CCc1noc(CO[NH+]=C(N)CCO)n1 ZINC000121311313 583914656 /nfs/dbraw/zinc/91/46/56/583914656.db2.gz YIAFWOMKYFKDTN-UHFFFAOYSA-N 1 2 214.225 -0.197 20 30 BBEDLO C[C@H](O[NH+]=C(N)CCO)C(=O)NC1CC1 ZINC000121332264 585051913 /nfs/dbraw/zinc/05/19/13/585051913.db2.gz BZSRNOOUAPLSJE-LURJTMIESA-N 1 2 215.253 -0.675 20 30 BBEDLO C[C@@H](O[NH+]=C(N)CCO)C(=O)NC1CC1 ZINC000121332417 585051893 /nfs/dbraw/zinc/05/18/93/585051893.db2.gz BZSRNOOUAPLSJE-ZCFIWIBFSA-N 1 2 215.253 -0.675 20 30 BBEDLO CCN(CC)C(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121361853 587379264 /nfs/dbraw/zinc/37/92/64/587379264.db2.gz CJJKBBRMAPERNP-MRVPVSSYSA-N 1 2 231.296 -0.086 20 30 BBEDLO CCN(CC)C(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121361985 587379335 /nfs/dbraw/zinc/37/93/35/587379335.db2.gz CJJKBBRMAPERNP-QMMMGPOBSA-N 1 2 231.296 -0.086 20 30 BBEDLO NC(CCO)=[NH+]OCC(=O)NCC1CC1 ZINC000121368178 587410557 /nfs/dbraw/zinc/41/05/57/587410557.db2.gz YNSCTKCZWWYWNM-UHFFFAOYSA-N 1 2 215.253 -0.816 20 30 BBEDLO CC(C)[C@@H](C)NC(=O)CO[NH+]=C(N)CCO ZINC000121368845 645092094 /nfs/dbraw/zinc/09/20/94/645092094.db2.gz IEILBTZECQKWJL-MRVPVSSYSA-N 1 2 231.296 -0.182 20 30 BBEDLO CC(C)[C@H](C)NC(=O)CO[NH+]=C(N)CCO ZINC000121368976 587417851 /nfs/dbraw/zinc/41/78/51/587417851.db2.gz IEILBTZECQKWJL-QMMMGPOBSA-N 1 2 231.296 -0.182 20 30 BBEDLO CCCCNC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121373320 587431826 /nfs/dbraw/zinc/43/18/26/587431826.db2.gz GPXALQDILUTIGA-MRVPVSSYSA-N 1 2 231.296 -0.038 20 30 BBEDLO CCCCNC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121373500 587432272 /nfs/dbraw/zinc/43/22/72/587432272.db2.gz GPXALQDILUTIGA-QMMMGPOBSA-N 1 2 231.296 -0.038 20 30 BBEDLO CCCCCNC(=O)CO[NH+]=C(N)CCO ZINC000121373678 587443913 /nfs/dbraw/zinc/44/39/13/587443913.db2.gz VWUCHCXVQOOCGU-UHFFFAOYSA-N 1 2 231.296 -0.036 20 30 BBEDLO NC(=O)c1cccc(CO[NH+]=C(N)CCO)c1 ZINC000121375884 344922640 /nfs/dbraw/zinc/92/26/40/344922640.db2.gz YTIUYASCMRQXSP-UHFFFAOYSA-N 1 2 237.259 -0.043 20 30 BBEDLO CC[C@@H](C)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121388371 587524166 /nfs/dbraw/zinc/52/41/66/587524166.db2.gz CWDRGUSLKFNNFX-HTQZYQBOSA-N 1 2 231.296 -0.039 20 30 BBEDLO CC[C@H](C)NC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121388500 587524053 /nfs/dbraw/zinc/52/40/53/587524053.db2.gz CWDRGUSLKFNNFX-JGVFFNPUSA-N 1 2 231.296 -0.039 20 30 BBEDLO CC[C@@H](C)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121388637 587530680 /nfs/dbraw/zinc/53/06/80/587530680.db2.gz CWDRGUSLKFNNFX-SFYZADRCSA-N 1 2 231.296 -0.039 20 30 BBEDLO CC[C@H](C)NC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121388773 587531041 /nfs/dbraw/zinc/53/10/41/587531041.db2.gz CWDRGUSLKFNNFX-YUMQZZPRSA-N 1 2 231.296 -0.039 20 30 BBEDLO CCCNC(=O)[C@@H](C)O[NH+]=C(N)CCO ZINC000121391116 587551690 /nfs/dbraw/zinc/55/16/90/587551690.db2.gz BSCMKXWHGMDDQW-SSDOTTSWSA-N 1 2 217.269 -0.428 20 30 BBEDLO CCCNC(=O)[C@H](C)O[NH+]=C(N)CCO ZINC000121391219 587550875 /nfs/dbraw/zinc/55/08/75/587550875.db2.gz BSCMKXWHGMDDQW-ZETCQYMHSA-N 1 2 217.269 -0.428 20 30 BBEDLO CN(CC1CC1)C(=O)CO[NH+]=C(N)CCO ZINC000121396208 587582743 /nfs/dbraw/zinc/58/27/43/587582743.db2.gz QKWCNZLQMPNQFE-UHFFFAOYSA-N 1 2 229.280 -0.474 20 30 BBEDLO CC(C)N1CC[C@H](O[NH+]=C(N)CCO)C1=O ZINC000121396895 587592915 /nfs/dbraw/zinc/59/29/15/587592915.db2.gz MFKNFLPKOKMTEX-QMMMGPOBSA-N 1 2 229.280 -0.333 20 30 BBEDLO CC(C)N1CC[C@@H](O[NH+]=C(N)CCO)C1=O ZINC000121397061 642503707 /nfs/dbraw/zinc/50/37/07/642503707.db2.gz MFKNFLPKOKMTEX-MRVPVSSYSA-N 1 2 229.280 -0.333 20 30 BBEDLO NC(CCO)=[NH+]OCC(=O)N1CCCCC1 ZINC000121403469 587797922 /nfs/dbraw/zinc/79/79/22/587797922.db2.gz WZHPAKLBGIJHIN-UHFFFAOYSA-N 1 2 229.280 -0.330 20 30 BBEDLO CCC(C)(C)NC(=O)CO[NH+]=C(N)CCO ZINC000121409552 587806283 /nfs/dbraw/zinc/80/62/83/587806283.db2.gz BEDMUIUNTKSCLK-UHFFFAOYSA-N 1 2 231.296 -0.038 20 30 BBEDLO CCCNC(=O)CO[NH+]=C(N)CCO ZINC000121415800 591923216 /nfs/dbraw/zinc/92/32/16/591923216.db2.gz CLHRDTFHWTWUPP-UHFFFAOYSA-N 1 2 203.242 -0.816 20 30 BBEDLO CN(C)c1nc(CO[NH+]=C(N)CCO)ns1 ZINC000121427757 587813024 /nfs/dbraw/zinc/81/30/24/587813024.db2.gz WGEZOVLWBNAVMZ-UHFFFAOYSA-N 1 2 245.308 -0.225 20 30 BBEDLO NC(C[NH+]1CCSCC1)=NOCCCO ZINC000121430618 587816299 /nfs/dbraw/zinc/81/62/99/587816299.db2.gz BNXCWCKUCLBRBM-UHFFFAOYSA-N 1 2 233.337 -0.294 20 30 BBEDLO CNC(=O)CON=C(N)C[NH+]1CCSCC1 ZINC000121461424 587836210 /nfs/dbraw/zinc/83/62/10/587836210.db2.gz QTSTWOLRTZPILI-UHFFFAOYSA-N 1 2 246.336 -0.930 20 30 BBEDLO NC(C[NH+]1CCSCC1)=NOCCO ZINC000121473184 587842124 /nfs/dbraw/zinc/84/21/24/587842124.db2.gz BMNWMQYRUPBPOY-UHFFFAOYSA-N 1 2 219.310 -0.684 20 30 BBEDLO COCCON=C(N)C[NH+]1CCSCC1 ZINC000121485336 587920140 /nfs/dbraw/zinc/92/01/40/587920140.db2.gz YRQPWLPWOJDDQG-UHFFFAOYSA-N 1 2 233.337 -0.030 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCNC(=O)C2)CC1 ZINC000121852679 589535563 /nfs/dbraw/zinc/53/55/63/589535563.db2.gz JXOYSBHMVMNPRV-LLVKDONJSA-N 1 2 249.314 -0.710 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1 ZINC000121852832 589535759 /nfs/dbraw/zinc/53/57/59/589535759.db2.gz JXOYSBHMVMNPRV-NSHDSACASA-N 1 2 249.314 -0.710 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)NC1CC1 ZINC000123228595 166386621 /nfs/dbraw/zinc/38/66/21/166386621.db2.gz HEVNZOIYRBLOKK-VIFPVBQESA-N 1 2 239.319 -0.113 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@H+](C)CC(=O)NC1CC1 ZINC000123228595 166386614 /nfs/dbraw/zinc/38/66/14/166386614.db2.gz HEVNZOIYRBLOKK-VIFPVBQESA-N 1 2 239.319 -0.113 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)NC1CC1 ZINC000123228756 166382495 /nfs/dbraw/zinc/38/24/95/166382495.db2.gz HEVNZOIYRBLOKK-SECBINFHSA-N 1 2 239.319 -0.113 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)NC1CC1 ZINC000123228756 166382493 /nfs/dbraw/zinc/38/24/93/166382493.db2.gz HEVNZOIYRBLOKK-SECBINFHSA-N 1 2 239.319 -0.113 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCc2n[nH]cc2C1 ZINC000125826565 353195592 /nfs/dbraw/zinc/19/55/92/353195592.db2.gz YFHQUWITKIDLHX-VIFPVBQESA-N 1 2 232.287 -0.094 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCc2n[nH]cc2C1 ZINC000125826565 353195589 /nfs/dbraw/zinc/19/55/89/353195589.db2.gz YFHQUWITKIDLHX-VIFPVBQESA-N 1 2 232.287 -0.094 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCc2n[nH]cc2C1 ZINC000125826809 353195162 /nfs/dbraw/zinc/19/51/62/353195162.db2.gz YFHQUWITKIDLHX-SECBINFHSA-N 1 2 232.287 -0.094 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCc2n[nH]cc2C1 ZINC000125826809 353195160 /nfs/dbraw/zinc/19/51/60/353195160.db2.gz YFHQUWITKIDLHX-SECBINFHSA-N 1 2 232.287 -0.094 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@@H](C)C[S@](C)=O ZINC000126502326 590323250 /nfs/dbraw/zinc/32/32/50/590323250.db2.gz IRJOHFKFOGRHSZ-BJOHPYRUSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)[C@@H](C)C[S@](C)=O ZINC000126502326 590323248 /nfs/dbraw/zinc/32/32/48/590323248.db2.gz IRJOHFKFOGRHSZ-BJOHPYRUSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@H](C)C[S@](C)=O ZINC000126502532 590322884 /nfs/dbraw/zinc/32/28/84/590322884.db2.gz IRJOHFKFOGRHSZ-RFAUZJTJSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)[C@H](C)C[S@](C)=O ZINC000126502532 590322881 /nfs/dbraw/zinc/32/28/81/590322881.db2.gz IRJOHFKFOGRHSZ-RFAUZJTJSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@@H](C)C[S@@](C)=O ZINC000126502747 590322747 /nfs/dbraw/zinc/32/27/47/590322747.db2.gz IRJOHFKFOGRHSZ-VFZGTOFNSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)[C@@H](C)C[S@@](C)=O ZINC000126502747 590322746 /nfs/dbraw/zinc/32/27/46/590322746.db2.gz IRJOHFKFOGRHSZ-VFZGTOFNSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@H](C)C[S@@](C)=O ZINC000126502978 590323166 /nfs/dbraw/zinc/32/31/66/590323166.db2.gz IRJOHFKFOGRHSZ-PSLIRLAXSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)[C@H](C)C[S@@](C)=O ZINC000126502978 590323163 /nfs/dbraw/zinc/32/31/63/590323163.db2.gz IRJOHFKFOGRHSZ-PSLIRLAXSA-N 1 2 230.333 -0.565 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1cnn(C)c1 ZINC000126925292 388709246 /nfs/dbraw/zinc/70/92/46/388709246.db2.gz SXRWEECJNJDOKN-JTQLQIEISA-N 1 2 234.303 -0.010 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1cnn(C)c1 ZINC000126925292 388709244 /nfs/dbraw/zinc/70/92/44/388709244.db2.gz SXRWEECJNJDOKN-JTQLQIEISA-N 1 2 234.303 -0.010 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cnn(C)c1 ZINC000126925513 388709846 /nfs/dbraw/zinc/70/98/46/388709846.db2.gz SXRWEECJNJDOKN-SNVBAGLBSA-N 1 2 234.303 -0.010 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cnn(C)c1 ZINC000126925513 388709844 /nfs/dbraw/zinc/70/98/44/388709844.db2.gz SXRWEECJNJDOKN-SNVBAGLBSA-N 1 2 234.303 -0.010 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)N(C)C ZINC000126971607 388709175 /nfs/dbraw/zinc/70/91/75/388709175.db2.gz WAEDYUWQYXOOAX-VIFPVBQESA-N 1 2 225.292 -0.856 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+](C)CC(=O)N(C)C ZINC000126971607 388709173 /nfs/dbraw/zinc/70/91/73/388709173.db2.gz WAEDYUWQYXOOAX-VIFPVBQESA-N 1 2 225.292 -0.856 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)N(C)C ZINC000126971840 388709052 /nfs/dbraw/zinc/70/90/52/388709052.db2.gz WAEDYUWQYXOOAX-SECBINFHSA-N 1 2 225.292 -0.856 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)N(C)C ZINC000126971840 388709049 /nfs/dbraw/zinc/70/90/49/388709049.db2.gz WAEDYUWQYXOOAX-SECBINFHSA-N 1 2 225.292 -0.856 20 30 BBEDLO C#CCCN1CC[NH+]([C@@H](CC)C(N)=O)CC1 ZINC000127316181 353265269 /nfs/dbraw/zinc/26/52/69/353265269.db2.gz YJWJPAUPYGQPTN-NSHDSACASA-N 1 2 223.320 -0.109 20 30 BBEDLO C#CCCN1CC[NH+]([C@H](CC)C(N)=O)CC1 ZINC000127316432 353265365 /nfs/dbraw/zinc/26/53/65/353265365.db2.gz YJWJPAUPYGQPTN-LLVKDONJSA-N 1 2 223.320 -0.109 20 30 BBEDLO CCOCCO[NH+]=C(N)CN1CCOCC1 ZINC000127847726 590814473 /nfs/dbraw/zinc/81/44/73/590814473.db2.gz IHFYISMMYTWTAV-UHFFFAOYSA-N 1 2 231.296 -0.356 20 30 BBEDLO N#Cc1cnc(NC[C@@H]2C[NH+]3CCN2CC3)cn1 ZINC000127903212 384007039 /nfs/dbraw/zinc/00/70/39/384007039.db2.gz BBOSDILLJPZYRH-LLVKDONJSA-N 1 2 244.302 -0.240 20 30 BBEDLO N#Cc1cnc(NC[C@H]2C[NH+]3CCN2CC3)cn1 ZINC000127903449 181162971 /nfs/dbraw/zinc/16/29/71/181162971.db2.gz BBOSDILLJPZYRH-NSHDSACASA-N 1 2 244.302 -0.240 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)OC)CC1 ZINC000128115077 590893187 /nfs/dbraw/zinc/89/31/87/590893187.db2.gz PKFBGDRZACWYEL-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)OC)CC1 ZINC000128115283 590895235 /nfs/dbraw/zinc/89/52/35/590895235.db2.gz PKFBGDRZACWYEL-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000128146873 590912258 /nfs/dbraw/zinc/91/22/58/590912258.db2.gz HPMMYDVMLCBIAY-LLVKDONJSA-N 1 2 222.288 -0.200 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000128147060 590912589 /nfs/dbraw/zinc/91/25/89/590912589.db2.gz HPMMYDVMLCBIAY-NSHDSACASA-N 1 2 222.288 -0.200 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)CNC(=O)OC)CC1 ZINC000128155032 590911599 /nfs/dbraw/zinc/91/15/99/590911599.db2.gz ABQQZMUHPCYWAJ-UHFFFAOYSA-N 1 2 239.275 -0.880 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)CCn2cncn2)CC1 ZINC000128235598 590940833 /nfs/dbraw/zinc/94/08/33/590940833.db2.gz MSQAEFIXRJMGEL-UHFFFAOYSA-N 1 2 247.302 -0.554 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)Cn2cccn2)CC1 ZINC000128263078 388743489 /nfs/dbraw/zinc/74/34/89/388743489.db2.gz UYZIBJKYEZNAOY-UHFFFAOYSA-N 1 2 232.287 -0.340 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)c2cnn(C)c2)CC1 ZINC000128321972 590988772 /nfs/dbraw/zinc/98/87/72/590988772.db2.gz XDDHBXDLDGHHBX-UHFFFAOYSA-N 1 2 232.287 -0.189 20 30 BBEDLO C#CCNC(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000128338239 388749196 /nfs/dbraw/zinc/74/91/96/388749196.db2.gz PWADMWBLMQTDJC-JTQLQIEISA-N 1 2 209.293 -0.628 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000128338450 388749595 /nfs/dbraw/zinc/74/95/95/388749595.db2.gz PWADMWBLMQTDJC-SNVBAGLBSA-N 1 2 209.293 -0.628 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000128356897 591003077 /nfs/dbraw/zinc/00/30/77/591003077.db2.gz RHIJEQPFBKLTAU-JTQLQIEISA-N 1 2 235.287 -0.958 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1 ZINC000128357097 591004627 /nfs/dbraw/zinc/00/46/27/591004627.db2.gz RHIJEQPFBKLTAU-SNVBAGLBSA-N 1 2 235.287 -0.958 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)NC(C)=O)CC1 ZINC000128358732 591004415 /nfs/dbraw/zinc/00/44/15/591004415.db2.gz PLNWZVYBOYGTHW-JTQLQIEISA-N 1 2 237.303 -0.712 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)NC(C)=O)CC1 ZINC000128358971 591005786 /nfs/dbraw/zinc/00/57/86/591005786.db2.gz PLNWZVYBOYGTHW-SNVBAGLBSA-N 1 2 237.303 -0.712 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)CC(=O)NC1CC1 ZINC000128495222 388766341 /nfs/dbraw/zinc/76/63/41/388766341.db2.gz LOXXSNQSCJMHAG-VIFPVBQESA-N 1 2 237.303 -0.665 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+](C)CC(=O)NC1CC1 ZINC000128495222 388766335 /nfs/dbraw/zinc/76/63/35/388766335.db2.gz LOXXSNQSCJMHAG-VIFPVBQESA-N 1 2 237.303 -0.665 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC(=O)NC1CC1 ZINC000128495455 323174344 /nfs/dbraw/zinc/17/43/44/323174344.db2.gz LOXXSNQSCJMHAG-SECBINFHSA-N 1 2 237.303 -0.665 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+](C)CC(=O)NC1CC1 ZINC000128495455 323174343 /nfs/dbraw/zinc/17/43/43/323174343.db2.gz LOXXSNQSCJMHAG-SECBINFHSA-N 1 2 237.303 -0.665 20 30 BBEDLO CC#CC[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000128643808 349991307 /nfs/dbraw/zinc/99/13/07/349991307.db2.gz MGGHKPWSQHZCLK-JTQLQIEISA-N 1 2 230.333 -0.025 20 30 BBEDLO CC#CC[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000128643808 349991305 /nfs/dbraw/zinc/99/13/05/349991305.db2.gz MGGHKPWSQHZCLK-JTQLQIEISA-N 1 2 230.333 -0.025 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCCC2(C1)OCCO2 ZINC000129275627 591274144 /nfs/dbraw/zinc/27/41/44/591274144.db2.gz BJBHDMCIMZTPEE-UHFFFAOYSA-N 1 2 238.287 -0.425 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCCC2(C1)OCCO2 ZINC000129275627 591274143 /nfs/dbraw/zinc/27/41/43/591274143.db2.gz BJBHDMCIMZTPEE-UHFFFAOYSA-N 1 2 238.287 -0.425 20 30 BBEDLO N#Cc1ccc(C(=O)NCC[NH+]2CCOCC2)[nH]1 ZINC000131581495 181100441 /nfs/dbraw/zinc/10/04/41/181100441.db2.gz DAZQIFDSSGXWCL-UHFFFAOYSA-N 1 2 248.286 -0.052 20 30 BBEDLO COC(=O)CN(CC#N)CCn1cc[nH+]c1 ZINC000131766396 325182014 /nfs/dbraw/zinc/18/20/14/325182014.db2.gz UAHYSVUGYOOMSL-UHFFFAOYSA-N 1 2 222.248 -0.118 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+](CC)CC(=O)NCC ZINC000133488194 345377193 /nfs/dbraw/zinc/37/71/93/345377193.db2.gz KBXORJIOMOQICH-JTQLQIEISA-N 1 2 239.319 -0.418 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+](CC)CC(=O)NCC ZINC000133488194 345377191 /nfs/dbraw/zinc/37/71/91/345377191.db2.gz KBXORJIOMOQICH-JTQLQIEISA-N 1 2 239.319 -0.418 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+](CC)CC(=O)NCC ZINC000133488395 353416067 /nfs/dbraw/zinc/41/60/67/353416067.db2.gz KBXORJIOMOQICH-SNVBAGLBSA-N 1 2 239.319 -0.418 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+](CC)CC(=O)NCC ZINC000133488395 353416064 /nfs/dbraw/zinc/41/60/64/353416064.db2.gz KBXORJIOMOQICH-SNVBAGLBSA-N 1 2 239.319 -0.418 20 30 BBEDLO CC(C)(C)[N@@H+](CC(N)=O)CC(=O)NCC#N ZINC000133960788 353431489 /nfs/dbraw/zinc/43/14/89/353431489.db2.gz LTDJKAJKGACIDC-UHFFFAOYSA-N 1 2 226.280 -0.788 20 30 BBEDLO CC(C)(C)[N@H+](CC(N)=O)CC(=O)NCC#N ZINC000133960788 353431485 /nfs/dbraw/zinc/43/14/85/353431485.db2.gz LTDJKAJKGACIDC-UHFFFAOYSA-N 1 2 226.280 -0.788 20 30 BBEDLO C=CCNC(=O)C[N@H+](CC(N)=O)C(C)(C)C ZINC000133995023 325336395 /nfs/dbraw/zinc/33/63/95/325336395.db2.gz JSDGMDYBPJGASR-UHFFFAOYSA-N 1 2 227.308 -0.126 20 30 BBEDLO C=CCNC(=O)C[N@@H+](CC(N)=O)C(C)(C)C ZINC000133995023 325336393 /nfs/dbraw/zinc/33/63/93/325336393.db2.gz JSDGMDYBPJGASR-UHFFFAOYSA-N 1 2 227.308 -0.126 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCCC2(C1)OCCO2 ZINC000134035628 353154280 /nfs/dbraw/zinc/15/42/80/353154280.db2.gz ITMACBPLAFLDQZ-UHFFFAOYSA-N 1 2 239.275 -0.535 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCCC2(C1)OCCO2 ZINC000134035628 353154277 /nfs/dbraw/zinc/15/42/77/353154277.db2.gz ITMACBPLAFLDQZ-UHFFFAOYSA-N 1 2 239.275 -0.535 20 30 BBEDLO C#CCOCCC(=O)N1CC[NH+](CC#C)CC1 ZINC000134169116 591897862 /nfs/dbraw/zinc/89/78/62/591897862.db2.gz LGSVITJIKHWHNE-UHFFFAOYSA-N 1 2 234.299 -0.196 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCOCC12CCC2 ZINC000135545298 384174597 /nfs/dbraw/zinc/17/45/97/384174597.db2.gz LEEKROAKCTWHJX-UHFFFAOYSA-N 1 2 223.276 -0.119 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCOCC12CCC2 ZINC000135545298 384174593 /nfs/dbraw/zinc/17/45/93/384174593.db2.gz LEEKROAKCTWHJX-UHFFFAOYSA-N 1 2 223.276 -0.119 20 30 BBEDLO C=CC[N@H+](CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000135832566 364450452 /nfs/dbraw/zinc/45/04/52/364450452.db2.gz IGLNXAGKENYHJZ-SECBINFHSA-N 1 2 219.306 -0.346 20 30 BBEDLO C=CC[N@@H+](CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000135832566 364450450 /nfs/dbraw/zinc/45/04/50/364450450.db2.gz IGLNXAGKENYHJZ-SECBINFHSA-N 1 2 219.306 -0.346 20 30 BBEDLO C=CC[N@H+](CCO)[C@H]1CCS(=O)(=O)C1 ZINC000135832602 364450744 /nfs/dbraw/zinc/45/07/44/364450744.db2.gz IGLNXAGKENYHJZ-VIFPVBQESA-N 1 2 219.306 -0.346 20 30 BBEDLO C=CC[N@@H+](CCO)[C@H]1CCS(=O)(=O)C1 ZINC000135832602 364450741 /nfs/dbraw/zinc/45/07/41/364450741.db2.gz IGLNXAGKENYHJZ-VIFPVBQESA-N 1 2 219.306 -0.346 20 30 BBEDLO CC#CCNC(=O)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000135970597 384460476 /nfs/dbraw/zinc/46/04/76/384460476.db2.gz OAPJOFXMZNQZBR-GHMZBOCLSA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000135970597 384460471 /nfs/dbraw/zinc/46/04/71/384460471.db2.gz OAPJOFXMZNQZBR-GHMZBOCLSA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000135970629 344949401 /nfs/dbraw/zinc/94/94/01/344949401.db2.gz OAPJOFXMZNQZBR-WDEREUQCSA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000135970629 344949399 /nfs/dbraw/zinc/94/93/99/344949399.db2.gz OAPJOFXMZNQZBR-WDEREUQCSA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000135970664 344949417 /nfs/dbraw/zinc/94/94/17/344949417.db2.gz OAPJOFXMZNQZBR-MNOVXSKESA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000135970664 344949414 /nfs/dbraw/zinc/94/94/14/344949414.db2.gz OAPJOFXMZNQZBR-MNOVXSKESA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000135970695 323180733 /nfs/dbraw/zinc/18/07/33/323180733.db2.gz OAPJOFXMZNQZBR-QWRGUYRKSA-N 1 2 237.303 -0.266 20 30 BBEDLO CC#CCNC(=O)N1C[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000135970695 323180732 /nfs/dbraw/zinc/18/07/32/323180732.db2.gz OAPJOFXMZNQZBR-QWRGUYRKSA-N 1 2 237.303 -0.266 20 30 BBEDLO NC(CCO)=[NH+]OCC(=O)NCc1ccco1 ZINC000136063569 345472258 /nfs/dbraw/zinc/47/22/58/345472258.db2.gz ALEFMRZADYESIL-UHFFFAOYSA-N 1 2 241.247 -0.433 20 30 BBEDLO NC(CCO)=[NH+]OCC(=O)NC1CCCC1 ZINC000136063866 592091970 /nfs/dbraw/zinc/09/19/70/592091970.db2.gz AZYRQIXEFBTGHU-UHFFFAOYSA-N 1 2 229.280 -0.284 20 30 BBEDLO Cc1cc(NC(=O)CO[NH+]=C(N)CCO)no1 ZINC000136065118 134784399 /nfs/dbraw/zinc/78/43/99/134784399.db2.gz POGNEUFHEITGGP-UHFFFAOYSA-N 1 2 242.235 -0.407 20 30 BBEDLO CCc1nc(CO[NH+]=C(N)CCO)no1 ZINC000136067713 345472529 /nfs/dbraw/zinc/47/25/29/345472529.db2.gz WYRDWUOOWXPJCQ-UHFFFAOYSA-N 1 2 214.225 -0.197 20 30 BBEDLO NC(=O)c1ccc(CO[NH+]=C(N)CCO)cc1 ZINC000136068967 134784760 /nfs/dbraw/zinc/78/47/60/134784760.db2.gz ILIHYBKABPXISI-UHFFFAOYSA-N 1 2 237.259 -0.043 20 30 BBEDLO CN(C(=O)CO[NH+]=C(N)CCO)C1CC1 ZINC000136069259 592091855 /nfs/dbraw/zinc/09/18/55/592091855.db2.gz LAKILYGBEYADPG-UHFFFAOYSA-N 1 2 215.253 -0.722 20 30 BBEDLO CC(C)CNC(=O)CO[NH+]=C(N)CCO ZINC000136069955 592092204 /nfs/dbraw/zinc/09/22/04/592092204.db2.gz WTZLCLFLRUWLBI-UHFFFAOYSA-N 1 2 217.269 -0.570 20 30 BBEDLO C=CCN(CC=C)C(=O)CO[NH+]=C(N)CCO ZINC000136071474 345474124 /nfs/dbraw/zinc/47/41/24/345474124.db2.gz SECINRNTYRGJBL-UHFFFAOYSA-N 1 2 241.291 -0.142 20 30 BBEDLO CC1CCN(C(=O)CO[NH+]=C(N)CCO)CC1 ZINC000136072994 588836932 /nfs/dbraw/zinc/83/69/32/588836932.db2.gz YKNZBEFCTGGATH-UHFFFAOYSA-N 1 2 243.307 -0.084 20 30 BBEDLO CCN(CC)C(=O)CO[NH+]=C(N)CCO ZINC000136073134 582872401 /nfs/dbraw/zinc/87/24/01/582872401.db2.gz XFSMMAAEERUPTL-UHFFFAOYSA-N 1 2 217.269 -0.474 20 30 BBEDLO NC(CCO)=[NH+]OCC(=O)NCC1CCC1 ZINC000136073647 588837397 /nfs/dbraw/zinc/83/73/97/588837397.db2.gz IQWDKMPBLCXWQL-UHFFFAOYSA-N 1 2 229.280 -0.426 20 30 BBEDLO CC(C)(C)NC(=O)CO[NH+]=C(N)CCO ZINC000136074231 588837691 /nfs/dbraw/zinc/83/76/91/588837691.db2.gz RRMNDVYOSMMZFU-UHFFFAOYSA-N 1 2 217.269 -0.428 20 30 BBEDLO CCCCNC(=O)CO[NH+]=C(N)CCO ZINC000136074279 588837595 /nfs/dbraw/zinc/83/75/95/588837595.db2.gz XGIUIDQIZKLNRE-UHFFFAOYSA-N 1 2 217.269 -0.426 20 30 BBEDLO N#CC1CC[NH+](CC(=O)N2CCNC2=O)CC1 ZINC000142086433 384295962 /nfs/dbraw/zinc/29/59/62/384295962.db2.gz HSRMXHWMAPVMHS-UHFFFAOYSA-N 1 2 236.275 -0.226 20 30 BBEDLO C#CCNC(=O)CC[NH2+]Cc1cn[nH]c1C ZINC000147299182 345370898 /nfs/dbraw/zinc/37/08/98/345370898.db2.gz RSUXORDHQKMIHZ-UHFFFAOYSA-N 1 2 220.276 -0.053 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCOC2(CCC2)C1 ZINC000154214415 201270453 /nfs/dbraw/zinc/27/04/53/201270453.db2.gz MQCQIVOUXWXBPZ-UHFFFAOYSA-N 1 2 223.276 -0.119 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCOC2(CCC2)C1 ZINC000154214415 201270449 /nfs/dbraw/zinc/27/04/49/201270449.db2.gz MQCQIVOUXWXBPZ-UHFFFAOYSA-N 1 2 223.276 -0.119 20 30 BBEDLO CC#CCC[N@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000155026277 191080245 /nfs/dbraw/zinc/08/02/45/191080245.db2.gz RKIUVPZLYLZSTA-JTQLQIEISA-N 1 2 238.287 -0.237 20 30 BBEDLO CC#CCC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OC ZINC000155026277 191080242 /nfs/dbraw/zinc/08/02/42/191080242.db2.gz RKIUVPZLYLZSTA-JTQLQIEISA-N 1 2 238.287 -0.237 20 30 BBEDLO CC#CCC[N@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000155026387 384690307 /nfs/dbraw/zinc/69/03/07/384690307.db2.gz RKIUVPZLYLZSTA-SNVBAGLBSA-N 1 2 238.287 -0.237 20 30 BBEDLO CC#CCC[N@@H+]1CCNC(=O)[C@H]1CC(=O)OC ZINC000155026387 384690304 /nfs/dbraw/zinc/69/03/04/384690304.db2.gz RKIUVPZLYLZSTA-SNVBAGLBSA-N 1 2 238.287 -0.237 20 30 BBEDLO CC#CCC[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000155659907 384747644 /nfs/dbraw/zinc/74/76/44/384747644.db2.gz MMMKFQRNMNXUEJ-UHFFFAOYSA-N 1 2 231.321 -0.779 20 30 BBEDLO C[C@@H]1[C@H](C)OCC[N@H+]1CC(=O)NCC#N ZINC000155975333 201377950 /nfs/dbraw/zinc/37/79/50/201377950.db2.gz YTYIHLJWAXCGGT-BDAKNGLRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1[C@H](C)OCC[N@@H+]1CC(=O)NCC#N ZINC000155975333 201377946 /nfs/dbraw/zinc/37/79/46/201377946.db2.gz YTYIHLJWAXCGGT-BDAKNGLRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1OCC[N@@H+](CC(=O)NCC#N)[C@H]1C ZINC000155975452 201377409 /nfs/dbraw/zinc/37/74/09/201377409.db2.gz YTYIHLJWAXCGGT-IUCAKERBSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@@H]1OCC[N@H+](CC(=O)NCC#N)[C@H]1C ZINC000155975452 201377405 /nfs/dbraw/zinc/37/74/05/201377405.db2.gz YTYIHLJWAXCGGT-IUCAKERBSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1OCC[N@@H+](CC(=O)NCC#N)[C@@H]1C ZINC000155975572 201378336 /nfs/dbraw/zinc/37/83/36/201378336.db2.gz YTYIHLJWAXCGGT-RKDXNWHRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1OCC[N@H+](CC(=O)NCC#N)[C@@H]1C ZINC000155975572 201378334 /nfs/dbraw/zinc/37/83/34/201378334.db2.gz YTYIHLJWAXCGGT-RKDXNWHRSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1OCC[N@@H+](CC(=O)NCC#N)[C@H]1C ZINC000155975697 201378819 /nfs/dbraw/zinc/37/88/19/201378819.db2.gz YTYIHLJWAXCGGT-DTWKUNHWSA-N 1 2 211.265 -0.265 20 30 BBEDLO C[C@H]1OCC[N@H+](CC(=O)NCC#N)[C@H]1C ZINC000155975697 201378816 /nfs/dbraw/zinc/37/88/16/201378816.db2.gz YTYIHLJWAXCGGT-DTWKUNHWSA-N 1 2 211.265 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H](S(=O)(=O)NC)C1 ZINC000156037770 345119892 /nfs/dbraw/zinc/11/98/92/345119892.db2.gz RBWPIWAYSLQMAL-MRVPVSSYSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@H+]1CC[C@@H](S(=O)(=O)NC)C1 ZINC000156037770 345119890 /nfs/dbraw/zinc/11/98/90/345119890.db2.gz RBWPIWAYSLQMAL-MRVPVSSYSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000156037888 345120131 /nfs/dbraw/zinc/12/01/31/345120131.db2.gz RBWPIWAYSLQMAL-QMMMGPOBSA-N 1 2 202.279 -0.757 20 30 BBEDLO C#CC[N@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000156037888 345120130 /nfs/dbraw/zinc/12/01/30/345120130.db2.gz RBWPIWAYSLQMAL-QMMMGPOBSA-N 1 2 202.279 -0.757 20 30 BBEDLO COC(=O)CC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000156897436 326247572 /nfs/dbraw/zinc/24/75/72/326247572.db2.gz CAWFKGPWXSAWMZ-UHFFFAOYSA-N 1 2 239.275 -0.393 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(=O)NCC ZINC000157098066 364754465 /nfs/dbraw/zinc/75/44/65/364754465.db2.gz RXICCLCCOJPJMS-SNVBAGLBSA-N 1 2 235.287 -0.211 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(=O)NCC ZINC000157098221 364754411 /nfs/dbraw/zinc/75/44/11/364754411.db2.gz RXICCLCCOJPJMS-JTQLQIEISA-N 1 2 235.287 -0.211 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@H]1C[C@H](C)O ZINC000157129296 166365378 /nfs/dbraw/zinc/36/53/78/166365378.db2.gz IGAZEQMJHKVUEJ-WDEREUQCSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCOC[C@H]1C[C@H](C)O ZINC000157129296 166365374 /nfs/dbraw/zinc/36/53/74/166365374.db2.gz IGAZEQMJHKVUEJ-WDEREUQCSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@H]1C[C@@H](C)O ZINC000157129455 166366164 /nfs/dbraw/zinc/36/61/64/166366164.db2.gz IGAZEQMJHKVUEJ-GHMZBOCLSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCOC[C@H]1C[C@@H](C)O ZINC000157129455 166366161 /nfs/dbraw/zinc/36/61/61/166366161.db2.gz IGAZEQMJHKVUEJ-GHMZBOCLSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1C[C@H](C)O ZINC000157129604 166366694 /nfs/dbraw/zinc/36/66/94/166366694.db2.gz IGAZEQMJHKVUEJ-QWRGUYRKSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1C[C@H](C)O ZINC000157129604 166366693 /nfs/dbraw/zinc/36/66/93/166366693.db2.gz IGAZEQMJHKVUEJ-QWRGUYRKSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCOC[C@@H]1C[C@@H](C)O ZINC000157129752 166366901 /nfs/dbraw/zinc/36/69/01/166366901.db2.gz IGAZEQMJHKVUEJ-MNOVXSKESA-N 1 2 242.319 -0.240 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCOC[C@@H]1C[C@@H](C)O ZINC000157129752 166366898 /nfs/dbraw/zinc/36/68/98/166366898.db2.gz IGAZEQMJHKVUEJ-MNOVXSKESA-N 1 2 242.319 -0.240 20 30 BBEDLO CC(C)C(=O)NCC[N@@H+](C)CC(=O)NCC#N ZINC000157320470 326267815 /nfs/dbraw/zinc/26/78/15/326267815.db2.gz XCBKQJBWCQMPCD-UHFFFAOYSA-N 1 2 240.307 -0.670 20 30 BBEDLO CC(C)C(=O)NCC[N@H+](C)CC(=O)NCC#N ZINC000157320470 326267813 /nfs/dbraw/zinc/26/78/13/326267813.db2.gz XCBKQJBWCQMPCD-UHFFFAOYSA-N 1 2 240.307 -0.670 20 30 BBEDLO CC#CCN1CC[NH+](CC(=O)NC2CC2)CC1 ZINC000157452797 385184892 /nfs/dbraw/zinc/18/48/92/385184892.db2.gz OVAJVXFSNHYTPX-UHFFFAOYSA-N 1 2 235.331 -0.094 20 30 BBEDLO CC#CC[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000157452797 385184886 /nfs/dbraw/zinc/18/48/86/385184886.db2.gz OVAJVXFSNHYTPX-UHFFFAOYSA-N 1 2 235.331 -0.094 20 30 BBEDLO CC#CC[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000157557639 384214233 /nfs/dbraw/zinc/21/42/33/384214233.db2.gz JRIJJYHODJQTPA-UHFFFAOYSA-N 1 2 230.333 -0.023 20 30 BBEDLO CC#CC[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000157557639 384214224 /nfs/dbraw/zinc/21/42/24/384214224.db2.gz JRIJJYHODJQTPA-UHFFFAOYSA-N 1 2 230.333 -0.023 20 30 BBEDLO CC#CC[NH+]1CCN(C(=O)C(=O)NC2CC2)CC1 ZINC000157690400 385224823 /nfs/dbraw/zinc/22/48/23/385224823.db2.gz TXDSMGJAFSAJHG-UHFFFAOYSA-N 1 2 249.314 -0.568 20 30 BBEDLO C=CCNC(=O)C[N@H+](C)CCNC(=O)C(C)C ZINC000157729738 166365526 /nfs/dbraw/zinc/36/55/26/166365526.db2.gz GHBZNQIAROKKEG-UHFFFAOYSA-N 1 2 241.335 -0.007 20 30 BBEDLO C=CCNC(=O)C[N@@H+](C)CCNC(=O)C(C)C ZINC000157729738 166365522 /nfs/dbraw/zinc/36/55/22/166365522.db2.gz GHBZNQIAROKKEG-UHFFFAOYSA-N 1 2 241.335 -0.007 20 30 BBEDLO C=CCN1C(=O)C(=O)N(Cc2[nH+]ccn2C)C1=O ZINC000158012082 166350652 /nfs/dbraw/zinc/35/06/52/166350652.db2.gz LCQMQQQAAXWBIH-UHFFFAOYSA-N 1 2 248.242 -0.103 20 30 BBEDLO NC(=O)CO[NH+]=C(N)c1ccc2c(c1)CCO2 ZINC000158239372 384211667 /nfs/dbraw/zinc/21/16/67/384211667.db2.gz UFYQGYWKJOODNM-UHFFFAOYSA-N 1 2 235.243 -0.256 20 30 BBEDLO C=CCNC(=O)C[NH+]1CCN(CC#CC)CC1 ZINC000158711137 345369997 /nfs/dbraw/zinc/36/99/97/345369997.db2.gz YRFODUTUHSQTOX-UHFFFAOYSA-N 1 2 235.331 -0.071 20 30 BBEDLO C=CCNC(=O)CN1CC[NH+](CC#CC)CC1 ZINC000158711137 345369995 /nfs/dbraw/zinc/36/99/95/345369995.db2.gz YRFODUTUHSQTOX-UHFFFAOYSA-N 1 2 235.331 -0.071 20 30 BBEDLO CC#CCN1CC[NH+](CC(=O)NCC)CC1 ZINC000158927659 345389602 /nfs/dbraw/zinc/38/96/02/345389602.db2.gz IGAICQZLCCODHG-UHFFFAOYSA-N 1 2 223.320 -0.237 20 30 BBEDLO CC#CC[NH+]1CCN(CC(=O)NCC)CC1 ZINC000158927659 345389599 /nfs/dbraw/zinc/38/95/99/345389599.db2.gz IGAICQZLCCODHG-UHFFFAOYSA-N 1 2 223.320 -0.237 20 30 BBEDLO C=CC[C@H](C)NC(=O)CN1CC[NH2+]CC1=O ZINC000159400927 488056664 /nfs/dbraw/zinc/05/66/64/488056664.db2.gz BELLCVPIBYCESP-VIFPVBQESA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CC[C@@H](C)NC(=O)CN1CC[NH2+]CC1=O ZINC000159401069 398111277 /nfs/dbraw/zinc/11/12/77/398111277.db2.gz BELLCVPIBYCESP-SECBINFHSA-N 1 2 225.292 -0.501 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCC2(C1)OCCO2 ZINC000160680191 711500055 /nfs/dbraw/zinc/50/00/55/711500055.db2.gz VDQLEUDFKKJZTI-JTQLQIEISA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCC2(C1)OCCO2 ZINC000160680191 711500053 /nfs/dbraw/zinc/50/00/53/711500053.db2.gz VDQLEUDFKKJZTI-JTQLQIEISA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCC2(C1)OCCO2 ZINC000160680304 711809592 /nfs/dbraw/zinc/80/95/92/711809592.db2.gz VDQLEUDFKKJZTI-SNVBAGLBSA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC2(C1)OCCO2 ZINC000160680304 711809591 /nfs/dbraw/zinc/80/95/91/711809591.db2.gz VDQLEUDFKKJZTI-SNVBAGLBSA-N 1 2 238.287 -0.427 20 30 BBEDLO C[C@@H](CC#N)[N@@H+](C)CCN1C(=O)CNC1=O ZINC000161739520 384521792 /nfs/dbraw/zinc/52/17/92/384521792.db2.gz MSORUWGWQNLRER-QMMMGPOBSA-N 1 2 224.264 -0.228 20 30 BBEDLO C[C@@H](CC#N)[N@H+](C)CCN1C(=O)CNC1=O ZINC000161739520 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C#CC[N@H+](CC)Cc1cn(CC(=O)OC)nn1 ZINC000294899601 353792723 /nfs/dbraw/zinc/79/27/23/353792723.db2.gz RVXRLAYKVLBKNR-UHFFFAOYSA-N 1 2 236.275 -0.094 20 30 BBEDLO C#CC[N@@H+](CC)Cc1cn(CC(=O)OC)nn1 ZINC000294899601 353792719 /nfs/dbraw/zinc/79/27/19/353792719.db2.gz RVXRLAYKVLBKNR-UHFFFAOYSA-N 1 2 236.275 -0.094 20 30 BBEDLO C=CCN(C)C(=O)C(=O)N1CC[NH+](CC)CC1 ZINC000297383966 384795575 /nfs/dbraw/zinc/79/55/75/384795575.db2.gz AVXSEQTVHUJURJ-UHFFFAOYSA-N 1 2 239.319 -0.205 20 30 BBEDLO C=CCCN(C)C(=O)C(=O)N1CC[NH+](C)CC1 ZINC000297776444 384914782 /nfs/dbraw/zinc/91/47/82/384914782.db2.gz NELGTYAZEHKOCH-UHFFFAOYSA-N 1 2 239.319 -0.205 20 30 BBEDLO C=CCN(C)C(=O)C(=O)N1CC[NH+](C)CC1 ZINC000298188216 385234268 /nfs/dbraw/zinc/23/42/68/385234268.db2.gz WDBPASZVTBUGEI-UHFFFAOYSA-N 1 2 225.292 -0.595 20 30 BBEDLO C#CCNC(=O)NCC[NH+]1CCOCC1 ZINC000298507519 383905909 /nfs/dbraw/zinc/90/59/09/383905909.db2.gz BCYTWSQBYQNYQL-UHFFFAOYSA-N 1 2 211.265 -0.749 20 30 BBEDLO C#CCNC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000298575739 383921734 /nfs/dbraw/zinc/92/17/34/383921734.db2.gz JGUISZWLNNQHHG-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCNC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000298575740 383922436 /nfs/dbraw/zinc/92/24/36/383922436.db2.gz JGUISZWLNNQHHG-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CC[N@H+](C)CC(=O)NC[C@@H]1CCCO1 ZINC000298647115 383982381 /nfs/dbraw/zinc/98/23/81/383982381.db2.gz XFNLTQWAVAZWND-JTQLQIEISA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CC[N@@H+](C)CC(=O)NC[C@@H]1CCCO1 ZINC000298647115 383982377 /nfs/dbraw/zinc/98/23/77/383982377.db2.gz XFNLTQWAVAZWND-JTQLQIEISA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CC[N@H+](C)CC(=O)NC[C@H]1CCCO1 ZINC000298648747 383974477 /nfs/dbraw/zinc/97/44/77/383974477.db2.gz XFNLTQWAVAZWND-SNVBAGLBSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CC[N@@H+](C)CC(=O)NC[C@H]1CCCO1 ZINC000298648747 383974473 /nfs/dbraw/zinc/97/44/73/383974473.db2.gz XFNLTQWAVAZWND-SNVBAGLBSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CC[NH+]1CCN(c2ccc(C(N)=O)cn2)CC1 ZINC000298733330 383988000 /nfs/dbraw/zinc/98/80/00/383988000.db2.gz HOAKEEIQOXRZCM-UHFFFAOYSA-N 1 2 244.298 -0.064 20 30 BBEDLO C#CC[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000298761589 383986128 /nfs/dbraw/zinc/98/61/28/383986128.db2.gz ABCYCLCVYZVTRL-UHFFFAOYSA-N 1 2 242.286 -0.121 20 30 BBEDLO C=CCN(CC=C)C(=O)[C@H](C)[N@@H+](C)CC(N)=O ZINC000299052010 384101199 /nfs/dbraw/zinc/10/11/99/384101199.db2.gz QMHAUOJRJSGWSY-JTQLQIEISA-N 1 2 239.319 -0.007 20 30 BBEDLO C=CCN(CC=C)C(=O)[C@H](C)[N@H+](C)CC(N)=O ZINC000299052010 384101195 /nfs/dbraw/zinc/10/11/95/384101195.db2.gz QMHAUOJRJSGWSY-JTQLQIEISA-N 1 2 239.319 -0.007 20 30 BBEDLO C=CCN(CC=C)C(=O)[C@@H](C)[N@@H+](C)CC(N)=O ZINC000299052013 384101436 /nfs/dbraw/zinc/10/14/36/384101436.db2.gz QMHAUOJRJSGWSY-SNVBAGLBSA-N 1 2 239.319 -0.007 20 30 BBEDLO C=CCN(CC=C)C(=O)[C@@H](C)[N@H+](C)CC(N)=O ZINC000299052013 384101434 /nfs/dbraw/zinc/10/14/34/384101434.db2.gz QMHAUOJRJSGWSY-SNVBAGLBSA-N 1 2 239.319 -0.007 20 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-0.627 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[NH+](CC#C)CC#C ZINC000299270387 136209292 /nfs/dbraw/zinc/20/92/92/136209292.db2.gz MCJJWQGUHDLNOT-LLVKDONJSA-N 1 2 202.257 -0.307 20 30 BBEDLO C#CCNC(=O)[C@H](C)[NH+](CC#C)CC#C ZINC000299270388 136209296 /nfs/dbraw/zinc/20/92/96/136209296.db2.gz MCJJWQGUHDLNOT-NSHDSACASA-N 1 2 202.257 -0.307 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NCC(=O)OC ZINC000299286307 533119455 /nfs/dbraw/zinc/11/94/55/533119455.db2.gz NMMYHZUIRALKGG-JTQLQIEISA-N 1 2 236.271 -0.768 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NCC(=O)OC ZINC000299286312 384166024 /nfs/dbraw/zinc/16/60/24/384166024.db2.gz NMMYHZUIRALKGG-SNVBAGLBSA-N 1 2 236.271 -0.768 20 30 BBEDLO C#CCC[NH+]1CCN(C(=O)c2cn[nH]n2)CC1 ZINC000299307300 533052769 /nfs/dbraw/zinc/05/27/69/533052769.db2.gz IDELTUQSAXDMHV-UHFFFAOYSA-N 1 2 233.275 -0.414 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(=O)NCC=C ZINC000299308611 384173710 /nfs/dbraw/zinc/17/37/10/384173710.db2.gz OQUIISAVCREBFN-LLVKDONJSA-N 1 2 247.298 -0.045 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(=O)NCC=C ZINC000299308617 384173029 /nfs/dbraw/zinc/17/30/29/384173029.db2.gz OQUIISAVCREBFN-NSHDSACASA-N 1 2 247.298 -0.045 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(N)=O ZINC000299386739 384205657 /nfs/dbraw/zinc/20/56/57/384205657.db2.gz SZUPBOSURDFWEY-MRVPVSSYSA-N 1 2 207.233 -0.862 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(N)=O ZINC000299386744 533119924 /nfs/dbraw/zinc/11/99/24/533119924.db2.gz SZUPBOSURDFWEY-QMMMGPOBSA-N 1 2 207.233 -0.862 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(=O)NC1CC1 ZINC000299418597 384205737 /nfs/dbraw/zinc/20/57/37/384205737.db2.gz WSEIWTDMVDSAQP-JTQLQIEISA-N 1 2 247.298 -0.069 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(=O)NC1CC1 ZINC000299418606 384206703 /nfs/dbraw/zinc/20/67/03/384206703.db2.gz WSEIWTDMVDSAQP-SNVBAGLBSA-N 1 2 247.298 -0.069 20 30 BBEDLO C#CC[NH+](CC#C)[C@H](C)C(=O)NC(=O)NC ZINC000299446204 136272839 /nfs/dbraw/zinc/27/28/39/136272839.db2.gz YSBLSSLRBVDIHT-SECBINFHSA-N 1 2 221.260 -0.601 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H](C)C(=O)NC(=O)NC ZINC000299446205 533119628 /nfs/dbraw/zinc/11/96/28/533119628.db2.gz YSBLSSLRBVDIHT-VIFPVBQESA-N 1 2 221.260 -0.601 20 30 BBEDLO C=C[C@@H]([NH2+]CCCn1ccnn1)C(=O)OC ZINC000300947118 363175944 /nfs/dbraw/zinc/17/59/44/363175944.db2.gz FMGUGWFMJGYRRI-SECBINFHSA-N 1 2 224.264 -0.015 20 30 BBEDLO C=C[C@H]([NH2+]CCCn1ccnn1)C(=O)OC ZINC000300947119 363176245 /nfs/dbraw/zinc/17/62/45/363176245.db2.gz FMGUGWFMJGYRRI-VIFPVBQESA-N 1 2 224.264 -0.015 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCOCCO ZINC000301012009 363294256 /nfs/dbraw/zinc/29/42/56/363294256.db2.gz GKNFMACTDQXUBQ-SECBINFHSA-N 1 2 217.265 -0.345 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCOCCO ZINC000301012009 363294250 /nfs/dbraw/zinc/29/42/50/363294250.db2.gz GKNFMACTDQXUBQ-SECBINFHSA-N 1 2 217.265 -0.345 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCOCCO ZINC000301012010 363294162 /nfs/dbraw/zinc/29/41/62/363294162.db2.gz GKNFMACTDQXUBQ-VIFPVBQESA-N 1 2 217.265 -0.345 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCOCCO ZINC000301012010 363294156 /nfs/dbraw/zinc/29/41/56/363294156.db2.gz GKNFMACTDQXUBQ-VIFPVBQESA-N 1 2 217.265 -0.345 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCC(=O)NC ZINC000301016032 363295635 /nfs/dbraw/zinc/29/56/35/363295635.db2.gz IDGXCFCOXIORCW-MRVPVSSYSA-N 1 2 214.265 -0.218 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCC(=O)NC ZINC000301016032 363295633 /nfs/dbraw/zinc/29/56/33/363295633.db2.gz IDGXCFCOXIORCW-MRVPVSSYSA-N 1 2 214.265 -0.218 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCC(=O)NC ZINC000301016033 363295427 /nfs/dbraw/zinc/29/54/27/363295427.db2.gz IDGXCFCOXIORCW-QMMMGPOBSA-N 1 2 214.265 -0.218 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCC(=O)NC ZINC000301016033 363295424 /nfs/dbraw/zinc/29/54/24/363295424.db2.gz IDGXCFCOXIORCW-QMMMGPOBSA-N 1 2 214.265 -0.218 20 30 BBEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(C(N)=O)CC1 ZINC000301048110 346574204 /nfs/dbraw/zinc/57/42/04/346574204.db2.gz QCTCZOJHRGSPNO-SECBINFHSA-N 1 2 226.276 -0.089 20 30 BBEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(C(N)=O)CC1 ZINC000301048111 363380020 /nfs/dbraw/zinc/38/00/20/363380020.db2.gz QCTCZOJHRGSPNO-VIFPVBQESA-N 1 2 226.276 -0.089 20 30 BBEDLO C=C[C@@H]([NH2+]CCCC(N)=O)C(=O)OC ZINC000301052135 363396360 /nfs/dbraw/zinc/39/63/60/363396360.db2.gz VNZPLOZBMXSOHR-SSDOTTSWSA-N 1 2 200.238 -0.431 20 30 BBEDLO C=C[C@H]([NH2+]CCCC(N)=O)C(=O)OC ZINC000301052136 363396369 /nfs/dbraw/zinc/39/63/69/363396369.db2.gz VNZPLOZBMXSOHR-ZETCQYMHSA-N 1 2 200.238 -0.431 20 30 BBEDLO N#Cc1cccc(N2CC[NH+](CC(N)=O)CC2)n1 ZINC000301291880 132252759 /nfs/dbraw/zinc/25/27/59/132252759.db2.gz UYTIBLMNVPYBCU-UHFFFAOYSA-N 1 2 245.286 -0.439 20 30 BBEDLO N#Cc1ccc(NC[C@@H]2C[NH+]3CCN2CC3)nn1 ZINC000301965022 181122852 /nfs/dbraw/zinc/12/28/52/181122852.db2.gz NWVQYDTVHWTPKP-LLVKDONJSA-N 1 2 244.302 -0.240 20 30 BBEDLO N#Cc1ccc(NC[C@H]2C[NH+]3CCN2CC3)nn1 ZINC000301965023 181123402 /nfs/dbraw/zinc/12/34/02/181123402.db2.gz NWVQYDTVHWTPKP-NSHDSACASA-N 1 2 244.302 -0.240 20 30 BBEDLO C#CC[NH+]1CCN(CC(=O)N(C)C)CC1 ZINC000302739177 592553404 /nfs/dbraw/zinc/55/34/04/592553404.db2.gz MMUJWMXPTAQNNT-UHFFFAOYSA-N 1 2 209.293 -0.675 20 30 BBEDLO C#CCN1CC[NH+](CC(=O)N(C)C)CC1 ZINC000302739177 592553403 /nfs/dbraw/zinc/55/34/03/592553403.db2.gz MMUJWMXPTAQNNT-UHFFFAOYSA-N 1 2 209.293 -0.675 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@@H](C)O[C@@H](CO)C1 ZINC000304193264 643085470 /nfs/dbraw/zinc/08/54/70/643085470.db2.gz AWVSEBKBBWNNMM-GMTAPVOTSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@@H](C)O[C@@H](CO)C1 ZINC000304193264 643085466 /nfs/dbraw/zinc/08/54/66/643085466.db2.gz AWVSEBKBBWNNMM-GMTAPVOTSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@@H](C)O[C@H](CO)C1 ZINC000304193267 643085929 /nfs/dbraw/zinc/08/59/29/643085929.db2.gz AWVSEBKBBWNNMM-MXWKQRLJSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@@H](C)O[C@H](CO)C1 ZINC000304193267 643085924 /nfs/dbraw/zinc/08/59/24/643085924.db2.gz AWVSEBKBBWNNMM-MXWKQRLJSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@H](CO)O[C@@H](C)C1 ZINC000304193269 643085344 /nfs/dbraw/zinc/08/53/44/643085344.db2.gz AWVSEBKBBWNNMM-OUAUKWLOSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@H](CO)O[C@@H](C)C1 ZINC000304193269 643085337 /nfs/dbraw/zinc/08/53/37/643085337.db2.gz AWVSEBKBBWNNMM-OUAUKWLOSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@H](C)O[C@H](CO)C1 ZINC000304193271 643084431 /nfs/dbraw/zinc/08/44/31/643084431.db2.gz AWVSEBKBBWNNMM-VWYCJHECSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@H](C)O[C@H](CO)C1 ZINC000304193271 643084426 /nfs/dbraw/zinc/08/44/26/643084426.db2.gz AWVSEBKBBWNNMM-VWYCJHECSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@@H](CO)OC[C@@H]1C ZINC000304263551 644883801 /nfs/dbraw/zinc/88/38/01/644883801.db2.gz UJGSRDXAWQVUPO-AXFHLTTASA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@@H](CO)OC[C@@H]1C ZINC000304263551 644883796 /nfs/dbraw/zinc/88/37/96/644883796.db2.gz UJGSRDXAWQVUPO-AXFHLTTASA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@H](CO)OC[C@H]1C ZINC000304263554 635938088 /nfs/dbraw/zinc/93/80/88/635938088.db2.gz UJGSRDXAWQVUPO-GMTAPVOTSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@H](CO)OC[C@H]1C ZINC000304263554 635938085 /nfs/dbraw/zinc/93/80/85/635938085.db2.gz UJGSRDXAWQVUPO-GMTAPVOTSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@H](CO)OC[C@@H]1C ZINC000304263555 644884135 /nfs/dbraw/zinc/88/41/35/644884135.db2.gz UJGSRDXAWQVUPO-HBNTYKKESA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@H](CO)OC[C@@H]1C ZINC000304263555 644884133 /nfs/dbraw/zinc/88/41/33/644884133.db2.gz UJGSRDXAWQVUPO-HBNTYKKESA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@H+]1C[C@@H](CO)OC[C@H]1C ZINC000304263557 644884428 /nfs/dbraw/zinc/88/44/28/644884428.db2.gz UJGSRDXAWQVUPO-MXWKQRLJSA-N 1 2 228.292 -0.003 20 30 BBEDLO C[C@H](C#N)OCC[N@@H+]1C[C@@H](CO)OC[C@H]1C ZINC000304263557 644884427 /nfs/dbraw/zinc/88/44/27/644884427.db2.gz UJGSRDXAWQVUPO-MXWKQRLJSA-N 1 2 228.292 -0.003 20 30 BBEDLO CCCN(CC#N)C[C@@H](O)C[NH+]1CCOCC1 ZINC000304270539 385115171 /nfs/dbraw/zinc/11/51/71/385115171.db2.gz WKQDSIIYJASVFL-GFCCVEGCSA-N 1 2 241.335 -0.085 20 30 BBEDLO CCCN(CC#N)C[C@H](O)C[NH+]1CCOCC1 ZINC000304270540 385116331 /nfs/dbraw/zinc/11/63/31/385116331.db2.gz WKQDSIIYJASVFL-LBPRGKRZSA-N 1 2 241.335 -0.085 20 30 BBEDLO C[C@@H](CC#N)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000304817124 385179443 /nfs/dbraw/zinc/17/94/43/385179443.db2.gz YXFMFMWBHFJZAB-NWDGAFQWSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000304817124 385179442 /nfs/dbraw/zinc/17/94/42/385179442.db2.gz YXFMFMWBHFJZAB-NWDGAFQWSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000304817124 385179441 /nfs/dbraw/zinc/17/94/41/385179441.db2.gz YXFMFMWBHFJZAB-NWDGAFQWSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[C@H](CC#N)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000304817125 385178167 /nfs/dbraw/zinc/17/81/67/385178167.db2.gz YXFMFMWBHFJZAB-VXGBXAGGSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000304817125 385178159 /nfs/dbraw/zinc/17/81/59/385178159.db2.gz YXFMFMWBHFJZAB-VXGBXAGGSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[C@H](CC#N)[N@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000304817125 385178152 /nfs/dbraw/zinc/17/81/52/385178152.db2.gz YXFMFMWBHFJZAB-VXGBXAGGSA-N 1 2 241.335 -0.087 20 30 BBEDLO C[N@@H+](CCC#N)C[C@H](O)CN1CCCC1=O ZINC000304845501 536300240 /nfs/dbraw/zinc/30/02/40/536300240.db2.gz ORPFEZPXFXOESO-JTQLQIEISA-N 1 2 225.292 -0.185 20 30 BBEDLO C[N@H+](CCC#N)C[C@H](O)CN1CCCC1=O ZINC000304845501 536300238 /nfs/dbraw/zinc/30/02/38/536300238.db2.gz ORPFEZPXFXOESO-JTQLQIEISA-N 1 2 225.292 -0.185 20 30 BBEDLO C[N@@H+](CCC#N)C[C@@H](O)CN1CCCC1=O ZINC000304845504 536298998 /nfs/dbraw/zinc/29/89/98/536298998.db2.gz ORPFEZPXFXOESO-SNVBAGLBSA-N 1 2 225.292 -0.185 20 30 BBEDLO C[N@H+](CCC#N)C[C@@H](O)CN1CCCC1=O ZINC000304845504 536298996 /nfs/dbraw/zinc/29/89/96/536298996.db2.gz ORPFEZPXFXOESO-SNVBAGLBSA-N 1 2 225.292 -0.185 20 30 BBEDLO C=CCC[C@@H](O)CN1CC[NH+](CCO)CC1 ZINC000305057125 166297103 /nfs/dbraw/zinc/29/71/03/166297103.db2.gz FJTLTXJXPXPUNR-GFCCVEGCSA-N 1 2 228.336 -0.077 20 30 BBEDLO C=CCC[C@H](O)CN1CC[NH+](CCO)CC1 ZINC000305057127 166303799 /nfs/dbraw/zinc/30/37/99/166303799.db2.gz FJTLTXJXPXPUNR-LBPRGKRZSA-N 1 2 228.336 -0.077 20 30 BBEDLO C#CC[N@H+](C[C@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000305072574 387043129 /nfs/dbraw/zinc/04/31/29/387043129.db2.gz JUAUIKJSWHYHRD-GHMZBOCLSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](C[C@H](O)CC)[C@@H]1CCS(=O)(=O)C1 ZINC000305072574 387043125 /nfs/dbraw/zinc/04/31/25/387043125.db2.gz JUAUIKJSWHYHRD-GHMZBOCLSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@H+](C[C@H](O)CC)[C@H]1CCS(=O)(=O)C1 ZINC000305072576 526902418 /nfs/dbraw/zinc/90/24/18/526902418.db2.gz JUAUIKJSWHYHRD-WDEREUQCSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](C[C@H](O)CC)[C@H]1CCS(=O)(=O)C1 ZINC000305072576 526902411 /nfs/dbraw/zinc/90/24/11/526902411.db2.gz JUAUIKJSWHYHRD-WDEREUQCSA-N 1 2 245.344 -0.120 20 30 BBEDLO C=CCCS(=O)(=O)N1CC[NH+](CCO)CC1 ZINC000305153892 134160317 /nfs/dbraw/zinc/16/03/17/134160317.db2.gz BKEPMXIJFXTPIB-UHFFFAOYSA-N 1 2 248.348 -0.498 20 30 BBEDLO C[C@H](O)C(=O)N1CC[NH+](CCCC#N)CC1 ZINC000305741037 136215330 /nfs/dbraw/zinc/21/53/30/136215330.db2.gz RROOHKARMWPLFE-JTQLQIEISA-N 1 2 225.292 -0.185 20 30 BBEDLO C[C@@H](O)C(=O)N1CC[NH+](CCCC#N)CC1 ZINC000305741039 136215367 /nfs/dbraw/zinc/21/53/67/136215367.db2.gz RROOHKARMWPLFE-SNVBAGLBSA-N 1 2 225.292 -0.185 20 30 BBEDLO C[N@H+](CC(=O)NCC#N)C[C@H](O)C(F)(F)F ZINC000305789850 134160754 /nfs/dbraw/zinc/16/07/54/134160754.db2.gz ZPFVHELOMJJRBF-LURJTMIESA-N 1 2 239.197 -0.519 20 30 BBEDLO C[N@@H+](CC(=O)NCC#N)C[C@H](O)C(F)(F)F ZINC000305789850 134160753 /nfs/dbraw/zinc/16/07/53/134160753.db2.gz ZPFVHELOMJJRBF-LURJTMIESA-N 1 2 239.197 -0.519 20 30 BBEDLO C[N@H+](CC(=O)NCC#N)C[C@@H](O)C(F)(F)F ZINC000305789852 134160580 /nfs/dbraw/zinc/16/05/80/134160580.db2.gz ZPFVHELOMJJRBF-ZCFIWIBFSA-N 1 2 239.197 -0.519 20 30 BBEDLO C[N@@H+](CC(=O)NCC#N)C[C@@H](O)C(F)(F)F ZINC000305789852 134160579 /nfs/dbraw/zinc/16/05/79/134160579.db2.gz ZPFVHELOMJJRBF-ZCFIWIBFSA-N 1 2 239.197 -0.519 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000307082558 384936558 /nfs/dbraw/zinc/93/65/58/384936558.db2.gz UOBVSNSJHVCAHS-SECBINFHSA-N 1 2 201.291 -0.014 20 30 BBEDLO C#CC[N@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000307082558 384936553 /nfs/dbraw/zinc/93/65/53/384936553.db2.gz UOBVSNSJHVCAHS-SECBINFHSA-N 1 2 201.291 -0.014 20 30 BBEDLO C#CC[N@@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000307082559 384934535 /nfs/dbraw/zinc/93/45/35/384934535.db2.gz UOBVSNSJHVCAHS-VIFPVBQESA-N 1 2 201.291 -0.014 20 30 BBEDLO C#CC[N@H+]1CC[C@H](CS(C)(=O)=O)C1 ZINC000307082559 384934531 /nfs/dbraw/zinc/93/45/31/384934531.db2.gz UOBVSNSJHVCAHS-VIFPVBQESA-N 1 2 201.291 -0.014 20 30 BBEDLO C#CC[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000307196865 351596157 /nfs/dbraw/zinc/59/61/57/351596157.db2.gz USHOXPPFJRSASM-MRVPVSSYSA-N 1 2 202.279 -0.628 20 30 BBEDLO C#CC[N@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000307196865 351596153 /nfs/dbraw/zinc/59/61/53/351596153.db2.gz USHOXPPFJRSASM-MRVPVSSYSA-N 1 2 202.279 -0.628 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000307196866 351596603 /nfs/dbraw/zinc/59/66/03/351596603.db2.gz USHOXPPFJRSASM-QMMMGPOBSA-N 1 2 202.279 -0.628 20 30 BBEDLO C#CC[N@H+]1CCC[C@H](S(N)(=O)=O)C1 ZINC000307196866 351596600 /nfs/dbraw/zinc/59/66/00/351596600.db2.gz USHOXPPFJRSASM-QMMMGPOBSA-N 1 2 202.279 -0.628 20 30 BBEDLO C[C@H](CC#N)[NH2+]CC(=O)N1CCOCC1 ZINC000308753005 348446807 /nfs/dbraw/zinc/44/68/07/348446807.db2.gz LUTYPHBAJZXIKX-SECBINFHSA-N 1 2 211.265 -0.263 20 30 BBEDLO C[C@@H](CC#N)[NH2+]CC(=O)N1CCOCC1 ZINC000308753008 385068206 /nfs/dbraw/zinc/06/82/06/385068206.db2.gz LUTYPHBAJZXIKX-VIFPVBQESA-N 1 2 211.265 -0.263 20 30 BBEDLO Cn1nnc(C[NH2+][C@@H]2CC[C@@H](C#N)C2)n1 ZINC000308866687 348979750 /nfs/dbraw/zinc/97/97/50/348979750.db2.gz GAALFBSEQMKTQA-HTQZYQBOSA-N 1 2 206.253 -0.008 20 30 BBEDLO Cn1nnc(C[NH2+][C@@H]2CC[C@H](C#N)C2)n1 ZINC000308866688 348979986 /nfs/dbraw/zinc/97/99/86/348979986.db2.gz GAALFBSEQMKTQA-JGVFFNPUSA-N 1 2 206.253 -0.008 20 30 BBEDLO Cn1nnc(C[NH2+][C@H]2CC[C@@H](C#N)C2)n1 ZINC000308866689 348979537 /nfs/dbraw/zinc/97/95/37/348979537.db2.gz GAALFBSEQMKTQA-SFYZADRCSA-N 1 2 206.253 -0.008 20 30 BBEDLO Cn1nnc(C[NH2+][C@H]2CC[C@H](C#N)C2)n1 ZINC000308866690 348979757 /nfs/dbraw/zinc/97/97/57/348979757.db2.gz GAALFBSEQMKTQA-YUMQZZPRSA-N 1 2 206.253 -0.008 20 30 BBEDLO C=CCNC(=O)C[NH2+]Cc1cn(C)cn1 ZINC000308886148 491139701 /nfs/dbraw/zinc/13/97/01/491139701.db2.gz TUEKGQLQKKLTIR-UHFFFAOYSA-N 1 2 208.265 -0.188 20 30 BBEDLO N#Cc1csc(C[NH2+][C@H]2COC[C@H]2O)n1 ZINC000308933636 346942459 /nfs/dbraw/zinc/94/24/59/346942459.db2.gz NFJLBFURIIGNRA-JGVFFNPUSA-N 1 2 225.273 -0.136 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(=O)[nH][nH]1)[C@H]1CCCO1 ZINC000309548991 633196638 /nfs/dbraw/zinc/19/66/38/633196638.db2.gz FGJKICRHOCCOND-HTQZYQBOSA-N 1 2 222.248 -0.632 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(=O)[nH][nH]1)[C@H]1CCCO1 ZINC000309548993 633196810 /nfs/dbraw/zinc/19/68/10/633196810.db2.gz FGJKICRHOCCOND-JGVFFNPUSA-N 1 2 222.248 -0.632 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(=O)[nH][nH]1)[C@@H]1CCCO1 ZINC000309548995 632480059 /nfs/dbraw/zinc/48/00/59/632480059.db2.gz FGJKICRHOCCOND-SFYZADRCSA-N 1 2 222.248 -0.632 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(=O)[nH][nH]1)[C@@H]1CCCO1 ZINC000309548997 633197686 /nfs/dbraw/zinc/19/76/86/633197686.db2.gz FGJKICRHOCCOND-YUMQZZPRSA-N 1 2 222.248 -0.632 20 30 BBEDLO N#Cc1cnn(C(=O)Cn2cc[nH+]c2)c1N ZINC000309560046 632495928 /nfs/dbraw/zinc/49/59/28/632495928.db2.gz OFHVEBCPTWXVAM-UHFFFAOYSA-N 1 2 216.204 -0.126 20 30 BBEDLO N#Cc1ccn(Cc2nc(N)nc(N)[nH+]2)c1 ZINC000309605342 384047017 /nfs/dbraw/zinc/04/70/17/384047017.db2.gz LAUOJAGCVTXEEI-UHFFFAOYSA-N 1 2 215.220 -0.243 20 30 BBEDLO CCN(CCC#N)C[C@@H](O)C[NH+]1CCOCC1 ZINC000309983547 347211731 /nfs/dbraw/zinc/21/17/31/347211731.db2.gz PTVVZMUUCUVDLP-GFCCVEGCSA-N 1 2 241.335 -0.085 20 30 BBEDLO CC[N@@H+](CCC#N)C[C@@H](O)CN1CCOCC1 ZINC000309983547 347211730 /nfs/dbraw/zinc/21/17/30/347211730.db2.gz PTVVZMUUCUVDLP-GFCCVEGCSA-N 1 2 241.335 -0.085 20 30 BBEDLO CC[N@H+](CCC#N)C[C@@H](O)CN1CCOCC1 ZINC000309983547 347211726 /nfs/dbraw/zinc/21/17/26/347211726.db2.gz PTVVZMUUCUVDLP-GFCCVEGCSA-N 1 2 241.335 -0.085 20 30 BBEDLO CCN(CCC#N)C[C@H](O)C[NH+]1CCOCC1 ZINC000309983548 347211649 /nfs/dbraw/zinc/21/16/49/347211649.db2.gz PTVVZMUUCUVDLP-LBPRGKRZSA-N 1 2 241.335 -0.085 20 30 BBEDLO CC[N@@H+](CCC#N)C[C@H](O)CN1CCOCC1 ZINC000309983548 347211645 /nfs/dbraw/zinc/21/16/45/347211645.db2.gz PTVVZMUUCUVDLP-LBPRGKRZSA-N 1 2 241.335 -0.085 20 30 BBEDLO CC[N@H+](CCC#N)C[C@H](O)CN1CCOCC1 ZINC000309983548 347211642 /nfs/dbraw/zinc/21/16/42/347211642.db2.gz PTVVZMUUCUVDLP-LBPRGKRZSA-N 1 2 241.335 -0.085 20 30 BBEDLO C[C@H](C#N)C[N@@H+](C)C[C@H](O)CN1CCOCC1 ZINC000309983809 136275255 /nfs/dbraw/zinc/27/52/55/136275255.db2.gz RTLRTFAYTQYSAR-NEPJUHHUSA-N 1 2 241.335 -0.229 20 30 BBEDLO C[C@H](C#N)C[N@H+](C)C[C@H](O)CN1CCOCC1 ZINC000309983809 136275254 /nfs/dbraw/zinc/27/52/54/136275254.db2.gz RTLRTFAYTQYSAR-NEPJUHHUSA-N 1 2 241.335 -0.229 20 30 BBEDLO C[C@H](C#N)CN(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000309983809 136275253 /nfs/dbraw/zinc/27/52/53/136275253.db2.gz RTLRTFAYTQYSAR-NEPJUHHUSA-N 1 2 241.335 -0.229 20 30 BBEDLO C[C@@H](C#N)C[N@@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000309983810 136275232 /nfs/dbraw/zinc/27/52/32/136275232.db2.gz RTLRTFAYTQYSAR-NWDGAFQWSA-N 1 2 241.335 -0.229 20 30 BBEDLO C[C@@H](C#N)C[N@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000309983810 136275231 /nfs/dbraw/zinc/27/52/31/136275231.db2.gz RTLRTFAYTQYSAR-NWDGAFQWSA-N 1 2 241.335 -0.229 20 30 BBEDLO C[C@@H](C#N)CN(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000309983810 136275230 /nfs/dbraw/zinc/27/52/30/136275230.db2.gz RTLRTFAYTQYSAR-NWDGAFQWSA-N 1 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354758217 /nfs/dbraw/zinc/75/82/17/354758217.db2.gz NCTBFTPNBIHQEI-QMMMGPOBSA-N 1 2 238.291 -0.646 20 30 BBEDLO C[C@@H](C(=O)NC1(C#N)CCC1)[N@H+](C)CC(N)=O ZINC000345771975 354758214 /nfs/dbraw/zinc/75/82/14/354758214.db2.gz NCTBFTPNBIHQEI-QMMMGPOBSA-N 1 2 238.291 -0.646 20 30 BBEDLO Cc1[nH+]c[nH]c1CC(=O)N1CCN(CC#N)CC1 ZINC000346443789 354940608 /nfs/dbraw/zinc/94/06/08/354940608.db2.gz YMFHRJVIIGIXGH-UHFFFAOYSA-N 1 2 247.302 -0.072 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCN2C(=O)CC[C@H]2C1 ZINC000346458709 354949308 /nfs/dbraw/zinc/94/93/08/354949308.db2.gz PNEXCQKVLWSAFY-JTQLQIEISA-N 1 2 237.303 -0.405 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCN2C(=O)CC[C@H]2C1 ZINC000346458709 354949306 /nfs/dbraw/zinc/94/93/06/354949306.db2.gz PNEXCQKVLWSAFY-JTQLQIEISA-N 1 2 237.303 -0.405 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCN2C(=O)CC[C@@H]2C1 ZINC000346458710 354949479 /nfs/dbraw/zinc/94/94/79/354949479.db2.gz PNEXCQKVLWSAFY-SNVBAGLBSA-N 1 2 237.303 -0.405 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCN2C(=O)CC[C@@H]2C1 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CC[N@@H+](CC(N)=O)CC(=O)NC1(C#N)CCC1 ZINC000347196360 386278398 /nfs/dbraw/zinc/27/83/98/386278398.db2.gz AWXQTVKGXYZTAQ-UHFFFAOYSA-N 1 2 238.291 -0.644 20 30 BBEDLO CC[N@H+](CC(N)=O)CC(=O)NC1(C#N)CCC1 ZINC000347196360 386278394 /nfs/dbraw/zinc/27/83/94/386278394.db2.gz AWXQTVKGXYZTAQ-UHFFFAOYSA-N 1 2 238.291 -0.644 20 30 BBEDLO C=CCNC(=O)CNC(=O)CCn1cc[nH+]c1 ZINC000347890028 534857810 /nfs/dbraw/zinc/85/78/10/534857810.db2.gz HDNOFRKNIDNKFG-UHFFFAOYSA-N 1 2 236.275 -0.308 20 30 BBEDLO C=CCOCCC[N@@H+]1CCOC[C@H]1C(N)=O ZINC000348031774 136027707 /nfs/dbraw/zinc/02/77/07/136027707.db2.gz KUSOGTNANNBANI-JTQLQIEISA-N 1 2 228.292 -0.235 20 30 BBEDLO C=CCOCCC[N@H+]1CCOC[C@H]1C(N)=O ZINC000348031774 136027706 /nfs/dbraw/zinc/02/77/06/136027706.db2.gz KUSOGTNANNBANI-JTQLQIEISA-N 1 2 228.292 -0.235 20 30 BBEDLO C=CCOCCC[N@@H+]1CCOC[C@@H]1C(N)=O ZINC000348031776 136027941 /nfs/dbraw/zinc/02/79/41/136027941.db2.gz KUSOGTNANNBANI-SNVBAGLBSA-N 1 2 228.292 -0.235 20 30 BBEDLO C=CCOCCC[N@H+]1CCOC[C@@H]1C(N)=O ZINC000348031776 136027940 /nfs/dbraw/zinc/02/79/40/136027940.db2.gz KUSOGTNANNBANI-SNVBAGLBSA-N 1 2 228.292 -0.235 20 30 BBEDLO C[C@@H](CCC#N)[NH+]1CCN(C(=O)CO)CC1 ZINC000351435550 355990903 /nfs/dbraw/zinc/99/09/03/355990903.db2.gz YPDCSPMYYBKPEQ-JTQLQIEISA-N 1 2 225.292 -0.185 20 30 BBEDLO C[C@H](CCC#N)[NH+]1CCN(C(=O)CO)CC1 ZINC000351435551 355991212 /nfs/dbraw/zinc/99/12/12/355991212.db2.gz YPDCSPMYYBKPEQ-SNVBAGLBSA-N 1 2 225.292 -0.185 20 30 BBEDLO C[C@H](CCC#N)[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000351474310 355997475 /nfs/dbraw/zinc/99/74/75/355997475.db2.gz YJTSTTJWYODXPI-SECBINFHSA-N 1 2 246.336 -0.500 20 30 BBEDLO C[C@@H](CCC#N)[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000351474311 355996981 /nfs/dbraw/zinc/99/69/81/355996981.db2.gz YJTSTTJWYODXPI-VIFPVBQESA-N 1 2 246.336 -0.500 20 30 BBEDLO Cn1ncc(C(=O)N2CC[NH+](C)CC2)c1C#N ZINC000351501470 136368726 /nfs/dbraw/zinc/36/87/26/136368726.db2.gz XAHABKJQQOXGIN-UHFFFAOYSA-N 1 2 233.275 -0.321 20 30 BBEDLO C=CCC[C@@H](O)C[N@H+](C)Cc1nnnn1C ZINC000351742070 356078529 /nfs/dbraw/zinc/07/85/29/356078529.db2.gz FJSUTGLPCDHBNM-SECBINFHSA-N 1 2 225.296 -0.031 20 30 BBEDLO C=CCC[C@@H](O)C[N@@H+](C)Cc1nnnn1C ZINC000351742070 356078526 /nfs/dbraw/zinc/07/85/26/356078526.db2.gz FJSUTGLPCDHBNM-SECBINFHSA-N 1 2 225.296 -0.031 20 30 BBEDLO C=CCC[C@H](O)C[N@H+](C)Cc1nnnn1C ZINC000351742072 356078562 /nfs/dbraw/zinc/07/85/62/356078562.db2.gz FJSUTGLPCDHBNM-VIFPVBQESA-N 1 2 225.296 -0.031 20 30 BBEDLO C=CCC[C@H](O)C[N@@H+](C)Cc1nnnn1C ZINC000351742072 356078561 /nfs/dbraw/zinc/07/85/61/356078561.db2.gz FJSUTGLPCDHBNM-VIFPVBQESA-N 1 2 225.296 -0.031 20 30 BBEDLO C[C@H](C#N)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2C ZINC000352183462 134097093 /nfs/dbraw/zinc/09/70/93/134097093.db2.gz DPORETVORWAPQR-BBBLOLIVSA-N 1 2 223.276 -0.313 20 30 BBEDLO C[C@H](C#N)C(=O)N1C[C@@H]2[C@H](C1)OCC[N@@H+]2C ZINC000352183462 134097092 /nfs/dbraw/zinc/09/70/92/134097092.db2.gz DPORETVORWAPQR-BBBLOLIVSA-N 1 2 223.276 -0.313 20 30 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WSIFLKQEKHIQQL-BDAKNGLRSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@@H+]1CCO[C@H]2CN(C(=O)CC#N)C[C@H]21 ZINC000408322074 398127112 /nfs/dbraw/zinc/12/71/12/398127112.db2.gz WSIFLKQEKHIQQL-BDAKNGLRSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@H+]1CCO[C@@H]2CN(C(=O)CC#N)C[C@@H]21 ZINC000408322076 173105818 /nfs/dbraw/zinc/10/58/18/173105818.db2.gz WSIFLKQEKHIQQL-DTWKUNHWSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@@H+]1CCO[C@@H]2CN(C(=O)CC#N)C[C@@H]21 ZINC000408322076 173105815 /nfs/dbraw/zinc/10/58/15/173105815.db2.gz WSIFLKQEKHIQQL-DTWKUNHWSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@H+]1CCO[C@H]2CN(C(=O)CC#N)C[C@@H]21 ZINC000408322077 398127136 /nfs/dbraw/zinc/12/71/36/398127136.db2.gz WSIFLKQEKHIQQL-IUCAKERBSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@@H+]1CCO[C@H]2CN(C(=O)CC#N)C[C@@H]21 ZINC000408322077 398127133 /nfs/dbraw/zinc/12/71/33/398127133.db2.gz WSIFLKQEKHIQQL-IUCAKERBSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@H+]1CCO[C@@H]2CN(C(=O)CC#N)C[C@H]21 ZINC000408322079 173103987 /nfs/dbraw/zinc/10/39/87/173103987.db2.gz WSIFLKQEKHIQQL-RKDXNWHRSA-N 1 2 209.249 -0.559 20 30 BBEDLO C[N@@H+]1CCO[C@@H]2CN(C(=O)CC#N)C[C@H]21 ZINC000408322079 173103984 /nfs/dbraw/zinc/10/39/84/173103984.db2.gz WSIFLKQEKHIQQL-RKDXNWHRSA-N 1 2 209.249 -0.559 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCO[C@H](C2CC2)C1 ZINC000408354136 386202598 /nfs/dbraw/zinc/20/25/98/386202598.db2.gz GLEWNGCKXILHKF-JTQLQIEISA-N 1 2 223.276 -0.263 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCO[C@H](C2CC2)C1 ZINC000408354136 386202594 /nfs/dbraw/zinc/20/25/94/386202594.db2.gz GLEWNGCKXILHKF-JTQLQIEISA-N 1 2 223.276 -0.263 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000408354137 386202684 /nfs/dbraw/zinc/20/26/84/386202684.db2.gz GLEWNGCKXILHKF-SNVBAGLBSA-N 1 2 223.276 -0.263 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000408354137 386202678 /nfs/dbraw/zinc/20/26/78/386202678.db2.gz GLEWNGCKXILHKF-SNVBAGLBSA-N 1 2 223.276 -0.263 20 30 BBEDLO COC[C@@](C)(C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000408395900 385935986 /nfs/dbraw/zinc/93/59/86/385935986.db2.gz NYYKUKVNNPULBV-GXSJLCMTSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@@](C)(C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000408395900 385935983 /nfs/dbraw/zinc/93/59/83/385935983.db2.gz NYYKUKVNNPULBV-GXSJLCMTSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@](C)(C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000408395903 385933867 /nfs/dbraw/zinc/93/38/67/385933867.db2.gz NYYKUKVNNPULBV-KOLCDFICSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@](C)(C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000408395903 385933860 /nfs/dbraw/zinc/93/38/60/385933860.db2.gz NYYKUKVNNPULBV-KOLCDFICSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@@](C)(C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000408395906 385934663 /nfs/dbraw/zinc/93/46/63/385934663.db2.gz NYYKUKVNNPULBV-MWLCHTKSSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@@](C)(C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000408395906 385934655 /nfs/dbraw/zinc/93/46/55/385934655.db2.gz NYYKUKVNNPULBV-MWLCHTKSSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@](C)(C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000408395908 385936417 /nfs/dbraw/zinc/93/64/17/385936417.db2.gz NYYKUKVNNPULBV-ONGXEEELSA-N 1 2 241.291 -0.638 20 30 BBEDLO COC[C@](C)(C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000408395908 385936411 /nfs/dbraw/zinc/93/64/11/385936411.db2.gz NYYKUKVNNPULBV-ONGXEEELSA-N 1 2 241.291 -0.638 20 30 BBEDLO C[C@@H]1C[N@@H+](CC#N)C[C@H]1C(=O)N1CCOCC1 ZINC000408473606 345330099 /nfs/dbraw/zinc/33/00/99/345330099.db2.gz CJDXCLLMYITTHN-GHMZBOCLSA-N 1 2 237.303 -0.063 20 30 BBEDLO C[C@@H]1C[N@H+](CC#N)C[C@H]1C(=O)N1CCOCC1 ZINC000408473606 345330094 /nfs/dbraw/zinc/33/00/94/345330094.db2.gz CJDXCLLMYITTHN-GHMZBOCLSA-N 1 2 237.303 -0.063 20 30 BBEDLO CCOC1CN(C[C@H](O)C[N@@H+](C)CCC#N)C1 ZINC000414125547 385975703 /nfs/dbraw/zinc/97/57/03/385975703.db2.gz MZKNVAGAWCGBGS-LLVKDONJSA-N 1 2 241.335 -0.087 20 30 BBEDLO CCOC1CN(C[C@H](O)C[N@H+](C)CCC#N)C1 ZINC000414125547 385975697 /nfs/dbraw/zinc/97/56/97/385975697.db2.gz MZKNVAGAWCGBGS-LLVKDONJSA-N 1 2 241.335 -0.087 20 30 BBEDLO CCOC1C[NH+](C[C@H](O)CN(C)CCC#N)C1 ZINC000414125547 385975690 /nfs/dbraw/zinc/97/56/90/385975690.db2.gz MZKNVAGAWCGBGS-LLVKDONJSA-N 1 2 241.335 -0.087 20 30 BBEDLO CCOC1CN(C[C@@H](O)C[N@@H+](C)CCC#N)C1 ZINC000414125550 385974313 /nfs/dbraw/zinc/97/43/13/385974313.db2.gz MZKNVAGAWCGBGS-NSHDSACASA-N 1 2 241.335 -0.087 20 30 BBEDLO CCOC1CN(C[C@@H](O)C[N@H+](C)CCC#N)C1 ZINC000414125550 385974308 /nfs/dbraw/zinc/97/43/08/385974308.db2.gz MZKNVAGAWCGBGS-NSHDSACASA-N 1 2 241.335 -0.087 20 30 BBEDLO CCOC1C[NH+](C[C@@H](O)CN(C)CCC#N)C1 ZINC000414125550 385974302 /nfs/dbraw/zinc/97/43/02/385974302.db2.gz MZKNVAGAWCGBGS-NSHDSACASA-N 1 2 241.335 -0.087 20 30 BBEDLO COC1(C)CN(C[C@H](O)C[N@@H+](C)CCC#N)C1 ZINC000414140263 385987815 /nfs/dbraw/zinc/98/78/15/385987815.db2.gz GPOAEKYQATURRT-LLVKDONJSA-N 1 2 241.335 -0.087 20 30 BBEDLO COC1(C)CN(C[C@H](O)C[N@H+](C)CCC#N)C1 ZINC000414140263 385987809 /nfs/dbraw/zinc/98/78/09/385987809.db2.gz GPOAEKYQATURRT-LLVKDONJSA-N 1 2 241.335 -0.087 20 30 BBEDLO COC1(C)CN(C[C@@H](O)C[N@@H+](C)CCC#N)C1 ZINC000414140265 385986202 /nfs/dbraw/zinc/98/62/02/385986202.db2.gz GPOAEKYQATURRT-NSHDSACASA-N 1 2 241.335 -0.087 20 30 BBEDLO COC1(C)CN(C[C@@H](O)C[N@H+](C)CCC#N)C1 ZINC000414140265 385986197 /nfs/dbraw/zinc/98/61/97/385986197.db2.gz GPOAEKYQATURRT-NSHDSACASA-N 1 2 241.335 -0.087 20 30 BBEDLO C[N@@H+](CCC#N)C[C@@H](O)Cn1ncsc1=O ZINC000424127613 387603620 /nfs/dbraw/zinc/60/36/20/387603620.db2.gz BEXJEYZNFVHIFJ-MRVPVSSYSA-N 1 2 242.304 -0.489 20 30 BBEDLO C[N@H+](CCC#N)C[C@@H](O)Cn1ncsc1=O ZINC000424127613 387603613 /nfs/dbraw/zinc/60/36/13/387603613.db2.gz BEXJEYZNFVHIFJ-MRVPVSSYSA-N 1 2 242.304 -0.489 20 30 BBEDLO C[N@@H+](CCC#N)C[C@H](O)Cn1ncsc1=O ZINC000424127619 387603307 /nfs/dbraw/zinc/60/33/07/387603307.db2.gz BEXJEYZNFVHIFJ-QMMMGPOBSA-N 1 2 242.304 -0.489 20 30 BBEDLO C[N@H+](CCC#N)C[C@H](O)Cn1ncsc1=O ZINC000424127619 387603303 /nfs/dbraw/zinc/60/33/03/387603303.db2.gz BEXJEYZNFVHIFJ-QMMMGPOBSA-N 1 2 242.304 -0.489 20 30 BBEDLO CC(C)COC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424130385 206033243 /nfs/dbraw/zinc/03/32/43/206033243.db2.gz FDNUJHCZKKNXPX-LLVKDONJSA-N 1 2 242.319 -0.020 20 30 BBEDLO CC(C)COC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424130392 206031480 /nfs/dbraw/zinc/03/14/80/206031480.db2.gz FDNUJHCZKKNXPX-NSHDSACASA-N 1 2 242.319 -0.020 20 30 BBEDLO N#CCC1(O)C[NH+](C[C@H](O)Cn2cccn2)C1 ZINC000424130957 206031317 /nfs/dbraw/zinc/03/13/17/206031317.db2.gz FWDLPETVWPWCBM-JTQLQIEISA-N 1 2 236.275 -0.796 20 30 BBEDLO N#CCC1(O)C[NH+](C[C@@H](O)Cn2cccn2)C1 ZINC000424130959 206032324 /nfs/dbraw/zinc/03/23/24/206032324.db2.gz FWDLPETVWPWCBM-SNVBAGLBSA-N 1 2 236.275 -0.796 20 30 BBEDLO CSC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424135436 387656265 /nfs/dbraw/zinc/65/62/65/387656265.db2.gz MIDFPVMJXQQGCJ-MRVPVSSYSA-N 1 2 216.306 -0.329 20 30 BBEDLO CSC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424135438 387655504 /nfs/dbraw/zinc/65/55/04/387655504.db2.gz MIDFPVMJXQQGCJ-QMMMGPOBSA-N 1 2 216.306 -0.329 20 30 BBEDLO CCOC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424139565 387687749 /nfs/dbraw/zinc/68/77/49/387687749.db2.gz RJMFLJYMKVKBLK-SECBINFHSA-N 1 2 214.265 -0.656 20 30 BBEDLO CCOC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424139567 387687958 /nfs/dbraw/zinc/68/79/58/387687958.db2.gz RJMFLJYMKVKBLK-VIFPVBQESA-N 1 2 214.265 -0.656 20 30 BBEDLO CCOCC[C@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424144661 387762139 /nfs/dbraw/zinc/76/21/39/387762139.db2.gz XSQZFPBBNOVYQK-JTQLQIEISA-N 1 2 228.292 -0.266 20 30 BBEDLO CCOCC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 ZINC000424144663 387762730 /nfs/dbraw/zinc/76/27/30/387762730.db2.gz XSQZFPBBNOVYQK-SNVBAGLBSA-N 1 2 228.292 -0.266 20 30 BBEDLO Cc1cc(NCCC(=O)NC(N)=O)c(C#N)c[nH+]1 ZINC000425239728 192084349 /nfs/dbraw/zinc/08/43/49/192084349.db2.gz OFHGJTBMXVCOEX-UHFFFAOYSA-N 1 2 247.258 -0.320 20 30 BBEDLO Cc1cc(NCC(=O)NCCO)c(C#N)c[nH+]1 ZINC000425247268 388701738 /nfs/dbraw/zinc/70/17/38/388701738.db2.gz ZHNKZGXFIRGYDV-UHFFFAOYSA-N 1 2 234.259 -0.796 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425503290 386186336 /nfs/dbraw/zinc/18/63/36/386186336.db2.gz RWMJLNIUSLSKJF-JTQLQIEISA-N 1 2 248.290 -0.445 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425503290 386186332 /nfs/dbraw/zinc/18/63/32/386186332.db2.gz RWMJLNIUSLSKJF-JTQLQIEISA-N 1 2 248.290 -0.445 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000425503291 386184539 /nfs/dbraw/zinc/18/45/39/386184539.db2.gz RWMJLNIUSLSKJF-SNVBAGLBSA-N 1 2 248.290 -0.445 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000425503291 386184535 /nfs/dbraw/zinc/18/45/35/386184535.db2.gz RWMJLNIUSLSKJF-SNVBAGLBSA-N 1 2 248.290 -0.445 20 30 BBEDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCCC#N ZINC000426436129 635718514 /nfs/dbraw/zinc/71/85/14/635718514.db2.gz GYBXHDMFEQBXNV-JTQLQIEISA-N 1 2 240.307 -0.080 20 30 BBEDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NCCC#N ZINC000426436131 635718885 /nfs/dbraw/zinc/71/88/85/635718885.db2.gz GYBXHDMFEQBXNV-SNVBAGLBSA-N 1 2 240.307 -0.080 20 30 BBEDLO Cc1c[nH+]ccc1NC(=O)Cn1cnc(C#N)n1 ZINC000426582657 388711320 /nfs/dbraw/zinc/71/13/20/388711320.db2.gz ZPJCQARKZJFSRM-UHFFFAOYSA-N 1 2 242.242 -0.086 20 30 BBEDLO C=CCN1CC[C@H]([N@@H+](CCC)CC(N)=O)C1=O ZINC000429127386 201071949 /nfs/dbraw/zinc/07/19/49/201071949.db2.gz KABBEHIMWOOYII-JTQLQIEISA-N 1 2 239.319 -0.029 20 30 BBEDLO C=CCN1CC[C@H]([N@H+](CCC)CC(N)=O)C1=O ZINC000429127386 201071947 /nfs/dbraw/zinc/07/19/47/201071947.db2.gz KABBEHIMWOOYII-JTQLQIEISA-N 1 2 239.319 -0.029 20 30 BBEDLO C=CCN1CC[C@@H]([N@@H+](CCC)CC(N)=O)C1=O ZINC000429127388 201071109 /nfs/dbraw/zinc/07/11/09/201071109.db2.gz KABBEHIMWOOYII-SNVBAGLBSA-N 1 2 239.319 -0.029 20 30 BBEDLO C=CCN1CC[C@@H]([N@H+](CCC)CC(N)=O)C1=O ZINC000429127388 201071107 /nfs/dbraw/zinc/07/11/07/201071107.db2.gz KABBEHIMWOOYII-SNVBAGLBSA-N 1 2 239.319 -0.029 20 30 BBEDLO C=CCNC(=O)C[N@@H+](CCC)CC(N)=O ZINC000429144998 201073523 /nfs/dbraw/zinc/07/35/23/201073523.db2.gz UJDYMLZKFOOTAB-UHFFFAOYSA-N 1 2 213.281 -0.514 20 30 BBEDLO 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/nfs/dbraw/zinc/98/80/92/384988092.db2.gz BXDYDHFBTVTZSR-IUCAKERBSA-N 1 2 240.259 -0.109 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)CN1C[C@@H](C(=O)OC)OC1=O ZINC000491483453 384988088 /nfs/dbraw/zinc/98/80/88/384988088.db2.gz BXDYDHFBTVTZSR-IUCAKERBSA-N 1 2 240.259 -0.109 20 30 BBEDLO C#CCNC(=O)CC[NH+]1CC(O)(C(F)F)C1 ZINC000491485333 388296831 /nfs/dbraw/zinc/29/68/31/388296831.db2.gz OHIPCQBCFFRJMR-UHFFFAOYSA-N 1 2 232.230 -0.562 20 30 BBEDLO C#CCNC(=O)CC[NH2+]Cc1nc(C)no1 ZINC000491495156 388298724 /nfs/dbraw/zinc/29/87/24/388298724.db2.gz GZVJBWVBEXAVAG-UHFFFAOYSA-N 1 2 222.248 -0.393 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1CCC(=O)N(C)OC ZINC000491496104 388298557 /nfs/dbraw/zinc/29/85/57/388298557.db2.gz NRANCESPUYNOGX-JTQLQIEISA-N 1 2 226.276 -0.270 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1CCC(=O)N(C)OC ZINC000491496104 388298556 /nfs/dbraw/zinc/29/85/56/388298556.db2.gz NRANCESPUYNOGX-JTQLQIEISA-N 1 2 226.276 -0.270 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1CCC(=O)N(C)OC ZINC000491496105 388298593 /nfs/dbraw/zinc/29/85/93/388298593.db2.gz NRANCESPUYNOGX-SNVBAGLBSA-N 1 2 226.276 -0.270 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1CCC(=O)N(C)OC ZINC000491496105 388298591 /nfs/dbraw/zinc/29/85/91/388298591.db2.gz NRANCESPUYNOGX-SNVBAGLBSA-N 1 2 226.276 -0.270 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)NCCn1cc[nH+]c1 ZINC000491555013 388303790 /nfs/dbraw/zinc/30/37/90/388303790.db2.gz OCLXWJAZWKTKAZ-LLVKDONJSA-N 1 2 248.286 -0.073 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)NCCn1cc[nH+]c1 ZINC000491555014 388303675 /nfs/dbraw/zinc/30/36/75/388303675.db2.gz OCLXWJAZWKTKAZ-NSHDSACASA-N 1 2 248.286 -0.073 20 30 BBEDLO C#CCNC(=O)CC[NH+]1CC(O)(CC#N)C1 ZINC000491555600 388303575 /nfs/dbraw/zinc/30/35/75/388303575.db2.gz SANWRJINWGKZDY-UHFFFAOYSA-N 1 2 221.260 -0.914 20 30 BBEDLO C#CC[N@H+](Cc1nc(=O)n(C)[nH]1)C1CC1 ZINC000491568141 388304296 /nfs/dbraw/zinc/30/42/96/388304296.db2.gz PALYGHROAYHWJN-UHFFFAOYSA-N 1 2 206.249 -0.294 20 30 BBEDLO C#CC[N@@H+](Cc1nc(=O)n(C)[nH]1)C1CC1 ZINC000491568141 388304295 /nfs/dbraw/zinc/30/42/95/388304295.db2.gz PALYGHROAYHWJN-UHFFFAOYSA-N 1 2 206.249 -0.294 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@H]1CCNC1=O ZINC000491569846 388304509 /nfs/dbraw/zinc/30/45/09/388304509.db2.gz YIPVLJXFPYBSQH-GHMZBOCLSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1CC[C@H]1CCNC1=O ZINC000491569846 388304508 /nfs/dbraw/zinc/30/45/08/388304508.db2.gz YIPVLJXFPYBSQH-GHMZBOCLSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1CC[C@H]1CCNC1=O ZINC000491569847 388304448 /nfs/dbraw/zinc/30/44/48/388304448.db2.gz YIPVLJXFPYBSQH-MNOVXSKESA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1CC[C@H]1CCNC1=O ZINC000491569847 388304447 /nfs/dbraw/zinc/30/44/47/388304447.db2.gz YIPVLJXFPYBSQH-MNOVXSKESA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1CC[C@@H]1CCNC1=O ZINC000491569848 388304545 /nfs/dbraw/zinc/30/45/45/388304545.db2.gz YIPVLJXFPYBSQH-QWRGUYRKSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1CC[C@@H]1CCNC1=O ZINC000491569848 388304544 /nfs/dbraw/zinc/30/45/44/388304544.db2.gz YIPVLJXFPYBSQH-QWRGUYRKSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1CC[C@@H]1CCNC1=O ZINC000491569849 388304421 /nfs/dbraw/zinc/30/44/21/388304421.db2.gz YIPVLJXFPYBSQH-WDEREUQCSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1CC[C@@H]1CCNC1=O ZINC000491569849 388304420 /nfs/dbraw/zinc/30/44/20/388304420.db2.gz YIPVLJXFPYBSQH-WDEREUQCSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CCNC(=O)NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000491615554 388304681 /nfs/dbraw/zinc/30/46/81/388304681.db2.gz FCOMPFJUSUXOHX-PHIMTYICSA-N 1 2 237.303 -0.218 20 30 BBEDLO C#CCNC(=O)NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000491615554 388304680 /nfs/dbraw/zinc/30/46/80/388304680.db2.gz FCOMPFJUSUXOHX-PHIMTYICSA-N 1 2 237.303 -0.218 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@H](CF)C1 ZINC000491616923 388305022 /nfs/dbraw/zinc/30/50/22/388305022.db2.gz AKRAUZAWTDOFGK-NXEZZACHSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCO[C@H](CF)C1 ZINC000491616923 388305021 /nfs/dbraw/zinc/30/50/21/388305021.db2.gz AKRAUZAWTDOFGK-NXEZZACHSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@@H](CF)C1 ZINC000491616925 388305012 /nfs/dbraw/zinc/30/50/12/388305012.db2.gz AKRAUZAWTDOFGK-UWVGGRQHSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@@H](CF)C1 ZINC000491616925 388305011 /nfs/dbraw/zinc/30/50/11/388305011.db2.gz AKRAUZAWTDOFGK-UWVGGRQHSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCO[C@H](CF)C1 ZINC000491616927 388304869 /nfs/dbraw/zinc/30/48/69/388304869.db2.gz AKRAUZAWTDOFGK-VHSXEESVSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCO[C@H](CF)C1 ZINC000491616927 388304868 /nfs/dbraw/zinc/30/48/68/388304868.db2.gz AKRAUZAWTDOFGK-VHSXEESVSA-N 1 2 228.267 -0.205 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCO[C@@H](CF)C1 ZINC000491616928 388304968 /nfs/dbraw/zinc/30/49/68/388304968.db2.gz AKRAUZAWTDOFGK-ZJUUUORDSA-N 1 2 228.267 -0.205 20 30 BBEDLO 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C#C[C@H]1COCC[N@H+]1C[C@H](O)COCC ZINC000491620688 388305537 /nfs/dbraw/zinc/30/55/37/388305537.db2.gz CRIZDBNPBKQURI-QWRGUYRKSA-N 1 2 213.277 -0.282 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)COCC ZINC000491620690 388305479 /nfs/dbraw/zinc/30/54/79/388305479.db2.gz CRIZDBNPBKQURI-WDEREUQCSA-N 1 2 213.277 -0.282 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](O)COCC ZINC000491620690 388305478 /nfs/dbraw/zinc/30/54/78/388305478.db2.gz CRIZDBNPBKQURI-WDEREUQCSA-N 1 2 213.277 -0.282 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1COCCO1 ZINC000491622536 491079421 /nfs/dbraw/zinc/07/94/21/491079421.db2.gz PFMACYFGVKLSCF-GHMZBOCLSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1COCCO1 ZINC000491622536 491079420 /nfs/dbraw/zinc/07/94/20/491079420.db2.gz PFMACYFGVKLSCF-GHMZBOCLSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@H]1COCCO1 ZINC000491622544 491079331 /nfs/dbraw/zinc/07/93/31/491079331.db2.gz PFMACYFGVKLSCF-MNOVXSKESA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H]1COCCO1 ZINC000491622544 491079330 /nfs/dbraw/zinc/07/93/30/491079330.db2.gz PFMACYFGVKLSCF-MNOVXSKESA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@H]1COCCO1 ZINC000491622546 491079337 /nfs/dbraw/zinc/07/93/37/491079337.db2.gz PFMACYFGVKLSCF-QWRGUYRKSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@H]1COCCO1 ZINC000491622546 491079336 /nfs/dbraw/zinc/07/93/36/491079336.db2.gz PFMACYFGVKLSCF-QWRGUYRKSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1COCCO1 ZINC000491622548 491079417 /nfs/dbraw/zinc/07/94/17/491079417.db2.gz PFMACYFGVKLSCF-WDEREUQCSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1COCCO1 ZINC000491622548 491079415 /nfs/dbraw/zinc/07/94/15/491079415.db2.gz PFMACYFGVKLSCF-WDEREUQCSA-N 1 2 211.261 -0.264 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000491624771 388305970 /nfs/dbraw/zinc/30/59/70/388305970.db2.gz HBRQXRAJUHXQIX-MRVPVSSYSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000491624771 388305969 /nfs/dbraw/zinc/30/59/69/388305969.db2.gz HBRQXRAJUHXQIX-MRVPVSSYSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@H](C)[N@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000491624783 388305840 /nfs/dbraw/zinc/30/58/40/388305840.db2.gz HBRQXRAJUHXQIX-QMMMGPOBSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)Cn1cc(C(=O)OC)nn1 ZINC000491624783 388305839 /nfs/dbraw/zinc/30/58/39/388305839.db2.gz HBRQXRAJUHXQIX-QMMMGPOBSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1CCCNC(C)=O ZINC000491625953 385225551 /nfs/dbraw/zinc/22/55/51/385225551.db2.gz HZZZAXGFOSCOMF-LLVKDONJSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1CCCNC(C)=O ZINC000491625953 385225548 /nfs/dbraw/zinc/22/55/48/385225548.db2.gz HZZZAXGFOSCOMF-LLVKDONJSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1CCCNC(C)=O ZINC000491625955 385225304 /nfs/dbraw/zinc/22/53/04/385225304.db2.gz HZZZAXGFOSCOMF-NSHDSACASA-N 1 2 210.277 -0.153 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1CCCNC(C)=O ZINC000491625955 385225301 /nfs/dbraw/zinc/22/53/01/385225301.db2.gz HZZZAXGFOSCOMF-NSHDSACASA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCN1CCN(C(=O)C[N@@H+](C)CC#C)CC1 ZINC000491626903 388306002 /nfs/dbraw/zinc/30/60/02/388306002.db2.gz JFWXMOFXXPZLKP-UHFFFAOYSA-N 1 2 233.315 -0.671 20 30 BBEDLO C#CCN1CCN(C(=O)C[N@H+](C)CC#C)CC1 ZINC000491626903 388306001 /nfs/dbraw/zinc/30/60/01/388306001.db2.gz JFWXMOFXXPZLKP-UHFFFAOYSA-N 1 2 233.315 -0.671 20 30 BBEDLO C#CC[N@@H+](CC#CC)CCN1C(=O)N[C@H](C)C1=O ZINC000491637167 388307343 /nfs/dbraw/zinc/30/73/43/388307343.db2.gz WSPLTYGAUUNNEC-LLVKDONJSA-N 1 2 247.298 -0.115 20 30 BBEDLO C#CC[N@H+](CC#CC)CCN1C(=O)N[C@H](C)C1=O ZINC000491637167 388307342 /nfs/dbraw/zinc/30/73/42/388307342.db2.gz WSPLTYGAUUNNEC-LLVKDONJSA-N 1 2 247.298 -0.115 20 30 BBEDLO C#CC[N@@H+](CC#CC)CCN1C(=O)N[C@@H](C)C1=O ZINC000491637169 388307379 /nfs/dbraw/zinc/30/73/79/388307379.db2.gz WSPLTYGAUUNNEC-NSHDSACASA-N 1 2 247.298 -0.115 20 30 BBEDLO C#CC[N@H+](CC#CC)CCN1C(=O)N[C@@H](C)C1=O ZINC000491637169 388307378 /nfs/dbraw/zinc/30/73/78/388307378.db2.gz WSPLTYGAUUNNEC-NSHDSACASA-N 1 2 247.298 -0.115 20 30 BBEDLO C#CCNC(=O)CC[NH2+][C@H](CCO)C(F)F ZINC000491638036 388307426 /nfs/dbraw/zinc/30/74/26/388307426.db2.gz XQNSRKLXEKOEOC-MRVPVSSYSA-N 1 2 234.246 -0.268 20 30 BBEDLO C#CCNC(=O)CC[NH2+][C@@H](CCO)C(F)F ZINC000491638037 388307423 /nfs/dbraw/zinc/30/74/23/388307423.db2.gz XQNSRKLXEKOEOC-QMMMGPOBSA-N 1 2 234.246 -0.268 20 30 BBEDLO C#CCN1C[C@@H](C)[N@H+](CC#C)C[C@H]1C(=O)OC ZINC000491638650 526957474 /nfs/dbraw/zinc/95/74/74/526957474.db2.gz YFKPIVHREBOLFC-NEPJUHHUSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@@H](C)[N@@H+](CC#C)C[C@H]1C(=O)OC ZINC000491638650 526957469 /nfs/dbraw/zinc/95/74/69/526957469.db2.gz YFKPIVHREBOLFC-NEPJUHHUSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@H](C)[N@H+](CC#C)C[C@@H]1C(=O)OC ZINC000491638666 526957078 /nfs/dbraw/zinc/95/70/78/526957078.db2.gz YFKPIVHREBOLFC-NWDGAFQWSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@H](C)[N@@H+](CC#C)C[C@@H]1C(=O)OC ZINC000491638666 526957074 /nfs/dbraw/zinc/95/70/74/526957074.db2.gz YFKPIVHREBOLFC-NWDGAFQWSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@H](C)[N@H+](CC#C)C[C@H]1C(=O)OC ZINC000491638671 526957184 /nfs/dbraw/zinc/95/71/84/526957184.db2.gz YFKPIVHREBOLFC-RYUDHWBXSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@H](C)[N@@H+](CC#C)C[C@H]1C(=O)OC ZINC000491638671 526957180 /nfs/dbraw/zinc/95/71/80/526957180.db2.gz YFKPIVHREBOLFC-RYUDHWBXSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@@H](C)[N@H+](CC#C)C[C@@H]1C(=O)OC ZINC000491638673 526958043 /nfs/dbraw/zinc/95/80/43/526958043.db2.gz YFKPIVHREBOLFC-VXGBXAGGSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C[C@@H](C)[N@@H+](CC#C)C[C@@H]1C(=O)OC ZINC000491638673 526958038 /nfs/dbraw/zinc/95/80/38/526958038.db2.gz YFKPIVHREBOLFC-VXGBXAGGSA-N 1 2 234.299 -0.200 20 30 BBEDLO C#CCN1C(=O)C[C@@H]([NH+]2CCC(C#N)CC2)C1=O ZINC000491651085 388307823 /nfs/dbraw/zinc/30/78/23/388307823.db2.gz DFPVAQIADHLFOX-LLVKDONJSA-N 1 2 245.282 -0.017 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000491655125 398054609 /nfs/dbraw/zinc/05/46/09/398054609.db2.gz GVLKDSXUGKCVEV-NXEZZACHSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000491655125 398054608 /nfs/dbraw/zinc/05/46/08/398054608.db2.gz GVLKDSXUGKCVEV-NXEZZACHSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000491655134 398054777 /nfs/dbraw/zinc/05/47/77/398054777.db2.gz GVLKDSXUGKCVEV-UWVGGRQHSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@H](C)[N@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000491655134 398054775 /nfs/dbraw/zinc/05/47/75/398054775.db2.gz GVLKDSXUGKCVEV-UWVGGRQHSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000491655136 398054535 /nfs/dbraw/zinc/05/45/35/398054535.db2.gz GVLKDSXUGKCVEV-VHSXEESVSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@H](C)[N@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000491655136 398054533 /nfs/dbraw/zinc/05/45/33/398054533.db2.gz GVLKDSXUGKCVEV-VHSXEESVSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000491655146 398054750 /nfs/dbraw/zinc/05/47/50/398054750.db2.gz GVLKDSXUGKCVEV-ZJUUUORDSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000491655146 398054747 /nfs/dbraw/zinc/05/47/47/398054747.db2.gz GVLKDSXUGKCVEV-ZJUUUORDSA-N 1 2 239.319 -0.467 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@](C)(O)C(=O)OCC ZINC000491659193 388308956 /nfs/dbraw/zinc/30/89/56/388308956.db2.gz KXDWTIPXNUKUBY-CMPLNLGQSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@](C)(O)C(=O)OCC ZINC000491659193 388308955 /nfs/dbraw/zinc/30/89/55/388308955.db2.gz KXDWTIPXNUKUBY-CMPLNLGQSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@](C)(O)C(=O)OCC ZINC000491659201 388308915 /nfs/dbraw/zinc/30/89/15/388308915.db2.gz KXDWTIPXNUKUBY-JQWIXIFHSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@](C)(O)C(=O)OCC ZINC000491659201 388308914 /nfs/dbraw/zinc/30/89/14/388308914.db2.gz KXDWTIPXNUKUBY-JQWIXIFHSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@](C)(O)C(=O)OCC ZINC000491659203 388308808 /nfs/dbraw/zinc/30/88/08/388308808.db2.gz KXDWTIPXNUKUBY-PWSUYJOCSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@](C)(O)C(=O)OCC ZINC000491659203 388308807 /nfs/dbraw/zinc/30/88/07/388308807.db2.gz KXDWTIPXNUKUBY-PWSUYJOCSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@](C)(O)C(=O)OCC ZINC000491659206 388308770 /nfs/dbraw/zinc/30/87/70/388308770.db2.gz KXDWTIPXNUKUBY-ZYHUDNBSSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@@](C)(O)C(=O)OCC ZINC000491659206 388308769 /nfs/dbraw/zinc/30/87/69/388308769.db2.gz KXDWTIPXNUKUBY-ZYHUDNBSSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)Cn1cnc(C(=O)OC)n1 ZINC000491664318 388309508 /nfs/dbraw/zinc/30/95/08/388309508.db2.gz OHJPTMKIYLPBRL-MRVPVSSYSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)Cn1cnc(C(=O)OC)n1 ZINC000491664318 388309507 /nfs/dbraw/zinc/30/95/07/388309507.db2.gz OHJPTMKIYLPBRL-MRVPVSSYSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@H](C)[N@H+](C)Cn1cnc(C(=O)OC)n1 ZINC000491664319 385418412 /nfs/dbraw/zinc/41/84/12/385418412.db2.gz OHJPTMKIYLPBRL-QMMMGPOBSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)Cn1cnc(C(=O)OC)n1 ZINC000491664319 385418407 /nfs/dbraw/zinc/41/84/07/385418407.db2.gz OHJPTMKIYLPBRL-QMMMGPOBSA-N 1 2 222.248 -0.024 20 30 BBEDLO C#CCN1C(=O)C[C@H]([NH2+]Cc2ccn(C)n2)C1=O ZINC000491665426 388309476 /nfs/dbraw/zinc/30/94/76/388309476.db2.gz ISNODPRODSWVFD-JTQLQIEISA-N 1 2 246.270 -0.730 20 30 BBEDLO C#CCN1C(=O)C[C@@H]([NH2+]Cc2ccn(C)n2)C1=O ZINC000491665429 388309481 /nfs/dbraw/zinc/30/94/81/388309481.db2.gz ISNODPRODSWVFD-SNVBAGLBSA-N 1 2 246.270 -0.730 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@](C)(O)C(=O)OC ZINC000491675707 398059673 /nfs/dbraw/zinc/05/96/73/398059673.db2.gz MQSRQNPLEUSLPO-GXSJLCMTSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@](C)(O)C(=O)OC ZINC000491675707 398059671 /nfs/dbraw/zinc/05/96/71/398059671.db2.gz MQSRQNPLEUSLPO-GXSJLCMTSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@](C)(O)C(=O)OC ZINC000491675717 398059619 /nfs/dbraw/zinc/05/96/19/398059619.db2.gz MQSRQNPLEUSLPO-KOLCDFICSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@](C)(O)C(=O)OC ZINC000491675717 398059616 /nfs/dbraw/zinc/05/96/16/398059616.db2.gz MQSRQNPLEUSLPO-KOLCDFICSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@](C)(O)C(=O)OC ZINC000491675721 398059525 /nfs/dbraw/zinc/05/95/25/398059525.db2.gz MQSRQNPLEUSLPO-MWLCHTKSSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@@](C)(O)C(=O)OC ZINC000491675721 398059521 /nfs/dbraw/zinc/05/95/21/398059521.db2.gz MQSRQNPLEUSLPO-MWLCHTKSSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@](C)(O)C(=O)OC ZINC000491675724 398059454 /nfs/dbraw/zinc/05/94/54/398059454.db2.gz MQSRQNPLEUSLPO-ONGXEEELSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@](C)(O)C(=O)OC ZINC000491675724 398059453 /nfs/dbraw/zinc/05/94/53/398059453.db2.gz MQSRQNPLEUSLPO-ONGXEEELSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCN(C)C(=O)[C@@H]1COCC[N@@H+]1CC ZINC000491677603 388310210 /nfs/dbraw/zinc/31/02/10/388310210.db2.gz QWPBXCZMHGWPFP-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCN(C)C(=O)[C@@H]1COCC[N@H+]1CC ZINC000491677603 388310209 /nfs/dbraw/zinc/31/02/09/388310209.db2.gz QWPBXCZMHGWPFP-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCN(C)C(=O)[C@H]1COCC[N@@H+]1CC ZINC000491677604 388310124 /nfs/dbraw/zinc/31/01/24/388310124.db2.gz QWPBXCZMHGWPFP-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCN(C)C(=O)[C@H]1COCC[N@H+]1CC ZINC000491677604 388310123 /nfs/dbraw/zinc/31/01/23/388310123.db2.gz QWPBXCZMHGWPFP-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CC[N@H+](CC(=O)NC(=O)NC)C1CC1 ZINC000491701059 388312687 /nfs/dbraw/zinc/31/26/87/388312687.db2.gz GXBRQELZXRRDEE-UHFFFAOYSA-N 1 2 209.249 -0.460 20 30 BBEDLO C#CC[N@@H+](CC(=O)NC(=O)NC)C1CC1 ZINC000491701059 388312686 /nfs/dbraw/zinc/31/26/86/388312686.db2.gz GXBRQELZXRRDEE-UHFFFAOYSA-N 1 2 209.249 -0.460 20 30 BBEDLO C#CCNC(=O)CC[NH2+]Cc1noc(C)n1 ZINC000491703440 388312921 /nfs/dbraw/zinc/31/29/21/388312921.db2.gz SOSFYIPVVRQZGK-UHFFFAOYSA-N 1 2 222.248 -0.393 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000491712285 527306323 /nfs/dbraw/zinc/30/63/23/527306323.db2.gz WWFRJYHWNMQSFH-GHMZBOCLSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000491712285 527306316 /nfs/dbraw/zinc/30/63/16/527306316.db2.gz WWFRJYHWNMQSFH-GHMZBOCLSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000491712290 259376050 /nfs/dbraw/zinc/37/60/50/259376050.db2.gz WWFRJYHWNMQSFH-MNOVXSKESA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000491712290 259376048 /nfs/dbraw/zinc/37/60/48/259376048.db2.gz WWFRJYHWNMQSFH-MNOVXSKESA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000491712296 259376138 /nfs/dbraw/zinc/37/61/38/259376138.db2.gz WWFRJYHWNMQSFH-QWRGUYRKSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000491712296 259376137 /nfs/dbraw/zinc/37/61/37/259376137.db2.gz WWFRJYHWNMQSFH-QWRGUYRKSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000491712297 259376004 /nfs/dbraw/zinc/37/60/04/259376004.db2.gz WWFRJYHWNMQSFH-WDEREUQCSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000491712297 259376002 /nfs/dbraw/zinc/37/60/02/259376002.db2.gz WWFRJYHWNMQSFH-WDEREUQCSA-N 1 2 238.287 -0.822 20 30 BBEDLO C#CCNC(=O)CC[N@@H+]1CCN(C(=O)CC)C1 ZINC000491715244 398062809 /nfs/dbraw/zinc/06/28/09/398062809.db2.gz PCGZVVXMJNQCAJ-UHFFFAOYSA-N 1 2 237.303 -0.362 20 30 BBEDLO C#CCNC(=O)CC[N@H+]1CCN(C(=O)CC)C1 ZINC000491715244 398062805 /nfs/dbraw/zinc/06/28/05/398062805.db2.gz PCGZVVXMJNQCAJ-UHFFFAOYSA-N 1 2 237.303 -0.362 20 30 BBEDLO C#CCNC(=O)N(C)[C@H](C)C[NH+]1CCOCC1 ZINC000491716339 388314365 /nfs/dbraw/zinc/31/43/65/388314365.db2.gz TUOJTXFMXXAEHL-LLVKDONJSA-N 1 2 239.319 -0.018 20 30 BBEDLO C#CCNC(=O)N(C)[C@@H](C)C[NH+]1CCOCC1 ZINC000491716340 388314228 /nfs/dbraw/zinc/31/42/28/388314228.db2.gz TUOJTXFMXXAEHL-NSHDSACASA-N 1 2 239.319 -0.018 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)CC(=O)N1CCN(C)CC1 ZINC000491724707 388314857 /nfs/dbraw/zinc/31/48/57/388314857.db2.gz GVAMNDGTYVEHIR-LLVKDONJSA-N 1 2 223.320 -0.286 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)CC(=O)N1CCN(C)CC1 ZINC000491724707 388314856 /nfs/dbraw/zinc/31/48/56/388314856.db2.gz GVAMNDGTYVEHIR-LLVKDONJSA-N 1 2 223.320 -0.286 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)CC(=O)N1CCN(C)CC1 ZINC000491724714 388314807 /nfs/dbraw/zinc/31/48/07/388314807.db2.gz GVAMNDGTYVEHIR-NSHDSACASA-N 1 2 223.320 -0.286 20 30 BBEDLO 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CO[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000519614593 386512155 /nfs/dbraw/zinc/51/21/55/386512155.db2.gz GZKHKDHJVTWNBS-PSASIEDQSA-N 1 2 213.281 -0.019 20 30 BBEDLO CO[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000519614712 386512199 /nfs/dbraw/zinc/51/21/99/386512199.db2.gz GZKHKDHJVTWNBS-SCZZXKLOSA-N 1 2 213.281 -0.019 20 30 BBEDLO CO[C@@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000519614717 256653941 /nfs/dbraw/zinc/65/39/41/256653941.db2.gz GZKHKDHJVTWNBS-WCBMZHEXSA-N 1 2 213.281 -0.019 20 30 BBEDLO CO[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000519614718 386510552 /nfs/dbraw/zinc/51/05/52/386510552.db2.gz GZKHKDHJVTWNBS-WPRPVWTQSA-N 1 2 213.281 -0.019 20 30 BBEDLO C[C@H](C[NH3+])C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000520808770 388670570 /nfs/dbraw/zinc/67/05/70/388670570.db2.gz FYFJLVAYCQPHMI-RXMQYKEDSA-N 1 2 218.220 -0.314 20 30 BBEDLO C[C@@H](C[NH3+])C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000520808771 388670374 /nfs/dbraw/zinc/67/03/74/388670374.db2.gz FYFJLVAYCQPHMI-YFKPBYRVSA-N 1 2 218.220 -0.314 20 30 BBEDLO N#CC1CC[NH+]([C@@H]2CC(=O)NC2=O)CC1 ZINC000521455591 387928727 /nfs/dbraw/zinc/92/87/27/387928727.db2.gz LHXATNGTBBMLTC-MRVPVSSYSA-N 1 2 207.233 -0.363 20 30 BBEDLO N#CC1CC[NH+]([C@H]2CC(=O)NC2=O)CC1 ZINC000521455593 387929592 /nfs/dbraw/zinc/92/95/92/387929592.db2.gz LHXATNGTBBMLTC-QMMMGPOBSA-N 1 2 207.233 -0.363 20 30 BBEDLO C=CCNC(=O)C[N@@H+](C)CCN1CCCC1=O ZINC000522163441 388711791 /nfs/dbraw/zinc/71/17/91/388711791.db2.gz KJSUCVLDXDEKIF-UHFFFAOYSA-N 1 2 239.319 -0.157 20 30 BBEDLO C=CCNC(=O)C[N@H+](C)CCN1CCCC1=O ZINC000522163441 388711789 /nfs/dbraw/zinc/71/17/89/388711789.db2.gz KJSUCVLDXDEKIF-UHFFFAOYSA-N 1 2 239.319 -0.157 20 30 BBEDLO C[N@@H+](CCN1CCCC1=O)CC(=O)NCC#N ZINC000522163832 388711120 /nfs/dbraw/zinc/71/11/20/388711120.db2.gz SRNHYUXRHVDEMV-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO C[N@H+](CCN1CCCC1=O)CC(=O)NCC#N ZINC000522163832 388711118 /nfs/dbraw/zinc/71/11/18/388711118.db2.gz SRNHYUXRHVDEMV-UHFFFAOYSA-N 1 2 238.291 -0.820 20 30 BBEDLO C[N@H+]1CCO[C@@H](C(=O)NC2(C#N)CC2)C1 ZINC000525823855 386471198 /nfs/dbraw/zinc/47/11/98/386471198.db2.gz HWAKOPMXWPRWED-MRVPVSSYSA-N 1 2 209.249 -0.511 20 30 BBEDLO C[N@@H+]1CCO[C@@H](C(=O)NC2(C#N)CC2)C1 ZINC000525823855 386471192 /nfs/dbraw/zinc/47/11/92/386471192.db2.gz HWAKOPMXWPRWED-MRVPVSSYSA-N 1 2 209.249 -0.511 20 30 BBEDLO C[N@H+]1CCO[C@H](C(=O)NC2(C#N)CC2)C1 ZINC000525823856 386469938 /nfs/dbraw/zinc/46/99/38/386469938.db2.gz HWAKOPMXWPRWED-QMMMGPOBSA-N 1 2 209.249 -0.511 20 30 BBEDLO C[N@@H+]1CCO[C@H](C(=O)NC2(C#N)CC2)C1 ZINC000525823856 386469933 /nfs/dbraw/zinc/46/99/33/386469933.db2.gz HWAKOPMXWPRWED-QMMMGPOBSA-N 1 2 209.249 -0.511 20 30 BBEDLO CNC(=O)NC[C@H]1C[N@@H+](CCCC#N)CCO1 ZINC000528618226 262962636 /nfs/dbraw/zinc/96/26/36/262962636.db2.gz DRHHCFDPHWNUCJ-JTQLQIEISA-N 1 2 240.307 -0.080 20 30 BBEDLO CNC(=O)NC[C@H]1C[N@H+](CCCC#N)CCO1 ZINC000528618226 262962635 /nfs/dbraw/zinc/96/26/35/262962635.db2.gz DRHHCFDPHWNUCJ-JTQLQIEISA-N 1 2 240.307 -0.080 20 30 BBEDLO CNC(=O)NC[C@@H]1C[N@@H+](CCCC#N)CCO1 ZINC000528618228 388552258 /nfs/dbraw/zinc/55/22/58/388552258.db2.gz DRHHCFDPHWNUCJ-SNVBAGLBSA-N 1 2 240.307 -0.080 20 30 BBEDLO CNC(=O)NC[C@@H]1C[N@H+](CCCC#N)CCO1 ZINC000528618228 388552255 /nfs/dbraw/zinc/55/22/55/388552255.db2.gz DRHHCFDPHWNUCJ-SNVBAGLBSA-N 1 2 240.307 -0.080 20 30 BBEDLO C=CC[N@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528629026 388553320 /nfs/dbraw/zinc/55/33/20/388553320.db2.gz UOCBVWAJZGLISC-SECBINFHSA-N 1 2 213.281 -0.198 20 30 BBEDLO C=CC[N@@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528629026 388553318 /nfs/dbraw/zinc/55/33/18/388553318.db2.gz UOCBVWAJZGLISC-SECBINFHSA-N 1 2 213.281 -0.198 20 30 BBEDLO C=CC[N@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528629027 388553964 /nfs/dbraw/zinc/55/39/64/388553964.db2.gz UOCBVWAJZGLISC-VIFPVBQESA-N 1 2 213.281 -0.198 20 30 BBEDLO C=CC[N@@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528629027 388553961 /nfs/dbraw/zinc/55/39/61/388553961.db2.gz UOCBVWAJZGLISC-VIFPVBQESA-N 1 2 213.281 -0.198 20 30 BBEDLO CC#CC[N@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528630719 388553170 /nfs/dbraw/zinc/55/31/70/388553170.db2.gz VGVRNGOWVGDVGP-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO CC#CC[N@@H+]1CCO[C@@H](CNC(=O)NC)C1 ZINC000528630719 388553169 /nfs/dbraw/zinc/55/31/69/388553169.db2.gz VGVRNGOWVGDVGP-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO CC#CC[N@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528630724 262963418 /nfs/dbraw/zinc/96/34/18/262963418.db2.gz VGVRNGOWVGDVGP-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO CC#CC[N@@H+]1CCO[C@H](CNC(=O)NC)C1 ZINC000528630724 262963416 /nfs/dbraw/zinc/96/34/16/262963416.db2.gz VGVRNGOWVGDVGP-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO CNS(=O)(=O)[C@@H]1CC[N@@H+](CC2(C#N)CC2)C1 ZINC000539449337 388760746 /nfs/dbraw/zinc/76/07/46/388760746.db2.gz ITQNTXBBOFZQMU-SECBINFHSA-N 1 2 243.332 -0.086 20 30 BBEDLO CNS(=O)(=O)[C@@H]1CC[N@H+](CC2(C#N)CC2)C1 ZINC000539449337 388760744 /nfs/dbraw/zinc/76/07/44/388760744.db2.gz ITQNTXBBOFZQMU-SECBINFHSA-N 1 2 243.332 -0.086 20 30 BBEDLO CNS(=O)(=O)[C@H]1CC[N@@H+](CC2(C#N)CC2)C1 ZINC000539449338 388759589 /nfs/dbraw/zinc/75/95/89/388759589.db2.gz ITQNTXBBOFZQMU-VIFPVBQESA-N 1 2 243.332 -0.086 20 30 BBEDLO CNS(=O)(=O)[C@H]1CC[N@H+](CC2(C#N)CC2)C1 ZINC000539449338 388759584 /nfs/dbraw/zinc/75/95/84/388759584.db2.gz ITQNTXBBOFZQMU-VIFPVBQESA-N 1 2 243.332 -0.086 20 30 BBEDLO C=CCNS(=O)(=O)CCC[NH+]1CCOCC1 ZINC000545206127 325192058 /nfs/dbraw/zinc/19/20/58/325192058.db2.gz GKGXHYBRCHREMA-UHFFFAOYSA-N 1 2 248.348 -0.186 20 30 BBEDLO Cn1c[nH+]cc1CC(=O)N1CCN(CC#N)CC1 ZINC000548256810 388523795 /nfs/dbraw/zinc/52/37/95/388523795.db2.gz HCUZCDIVBRZUCH-UHFFFAOYSA-N 1 2 247.302 -0.370 20 30 BBEDLO C[C@@H]1C[N@@H+](CCNC(=O)CC#N)CCO1 ZINC000548449821 388539650 /nfs/dbraw/zinc/53/96/50/388539650.db2.gz MABZVXIOAGXCII-SECBINFHSA-N 1 2 211.265 -0.263 20 30 BBEDLO C[C@@H]1C[N@H+](CCNC(=O)CC#N)CCO1 ZINC000548449821 388539647 /nfs/dbraw/zinc/53/96/47/388539647.db2.gz MABZVXIOAGXCII-SECBINFHSA-N 1 2 211.265 -0.263 20 30 BBEDLO C[C@H]1C[N@@H+](CCNC(=O)CC#N)CCO1 ZINC000548449822 388539659 /nfs/dbraw/zinc/53/96/59/388539659.db2.gz MABZVXIOAGXCII-VIFPVBQESA-N 1 2 211.265 -0.263 20 30 BBEDLO C[C@H]1C[N@H+](CCNC(=O)CC#N)CCO1 ZINC000548449822 388539657 /nfs/dbraw/zinc/53/96/57/388539657.db2.gz MABZVXIOAGXCII-VIFPVBQESA-N 1 2 211.265 -0.263 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CC[C@H](OC(F)F)C1 ZINC000549408535 388578448 /nfs/dbraw/zinc/57/84/48/388578448.db2.gz HIJMMMJQBXEQNH-ZETCQYMHSA-N 1 2 233.218 -0.060 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CC[C@H](OC(F)F)C1 ZINC000549408535 388578445 /nfs/dbraw/zinc/57/84/45/388578445.db2.gz HIJMMMJQBXEQNH-ZETCQYMHSA-N 1 2 233.218 -0.060 20 30 BBEDLO C=CCNC(=O)CNC(=O)Cn1cc[nH+]c1 ZINC000558199081 383838852 /nfs/dbraw/zinc/83/88/52/383838852.db2.gz VILIBJIJNVLSOE-UHFFFAOYSA-N 1 2 222.248 -0.699 20 30 BBEDLO O=C(Cc1cn2ccccc2[nH+]1)NCC#CCO ZINC000561049758 322994566 /nfs/dbraw/zinc/99/45/66/322994566.db2.gz VTXYIVORVHLCNJ-UHFFFAOYSA-N 1 2 243.266 -0.011 20 30 BBEDLO C[C@H]1C[N@@H+](CCNc2cc(C#N)ncn2)CCO1 ZINC000562421645 412266672 /nfs/dbraw/zinc/26/66/72/412266672.db2.gz JXIBHOJWNUFWRR-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1C[N@H+](CCNc2cc(C#N)ncn2)CCO1 ZINC000562421645 412266669 /nfs/dbraw/zinc/26/66/69/412266669.db2.gz JXIBHOJWNUFWRR-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1C[N@@H+](CCNc2cc(C#N)ncn2)CCO1 ZINC000562421646 412134504 /nfs/dbraw/zinc/13/45/04/412134504.db2.gz JXIBHOJWNUFWRR-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1C[N@H+](CCNc2cc(C#N)ncn2)CCO1 ZINC000562421646 412134496 /nfs/dbraw/zinc/13/44/96/412134496.db2.gz JXIBHOJWNUFWRR-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1C[N@@H+](CCNc2ncncc2C#N)CCO1 ZINC000563039698 323081242 /nfs/dbraw/zinc/08/12/42/323081242.db2.gz WFPVCRXKKREKRR-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@H]1C[N@H+](CCNc2ncncc2C#N)CCO1 ZINC000563039698 323081241 /nfs/dbraw/zinc/08/12/41/323081241.db2.gz WFPVCRXKKREKRR-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1C[N@@H+](CCNc2ncncc2C#N)CCO1 ZINC000563039703 323081229 /nfs/dbraw/zinc/08/12/29/323081229.db2.gz WFPVCRXKKREKRR-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1C[N@H+](CCNc2ncncc2C#N)CCO1 ZINC000563039703 323081228 /nfs/dbraw/zinc/08/12/28/323081228.db2.gz WFPVCRXKKREKRR-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO N#CC1(C[NH2+][C@]2(C(N)=O)CCOC2)CCC1 ZINC000563359044 323119698 /nfs/dbraw/zinc/11/96/98/323119698.db2.gz SPIUECTZSLWNOE-LLVKDONJSA-N 1 2 223.276 -0.086 20 30 BBEDLO N#CC1(C[NH2+][C@@]2(C(N)=O)CCOC2)CCC1 ZINC000563359045 323119701 /nfs/dbraw/zinc/11/97/01/323119701.db2.gz SPIUECTZSLWNOE-NSHDSACASA-N 1 2 223.276 -0.086 20 30 BBEDLO N#Cc1nc(NC(=O)C[NH2+]C2CC2)[nH]c1C#N ZINC000564942029 384589621 /nfs/dbraw/zinc/58/96/21/384589621.db2.gz GZDLJZOQJXXUAU-UHFFFAOYSA-N 1 2 230.231 -0.156 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)Cn1cccn1 ZINC000565050460 388910967 /nfs/dbraw/zinc/91/09/67/388910967.db2.gz COFFYKACSZBTCD-LLVKDONJSA-N 1 2 235.291 -0.157 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)Cn1cccn1 ZINC000565050461 325851922 /nfs/dbraw/zinc/85/19/22/325851922.db2.gz COFFYKACSZBTCD-NSHDSACASA-N 1 2 235.291 -0.157 20 30 BBEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCCC(=O)OC ZINC000565170144 388920662 /nfs/dbraw/zinc/92/06/62/388920662.db2.gz DUAHKYKPMVFRKG-SECBINFHSA-N 1 2 241.291 -0.052 20 30 BBEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCCC(=O)OC ZINC000565170148 388919650 /nfs/dbraw/zinc/91/96/50/388919650.db2.gz DUAHKYKPMVFRKG-VIFPVBQESA-N 1 2 241.291 -0.052 20 30 BBEDLO CC[C@H](CC#N)[NH2+]CC(=O)N1CCNC(=O)C1 ZINC000565172572 388921580 /nfs/dbraw/zinc/92/15/80/388921580.db2.gz KTBCLQOLNVINPP-SECBINFHSA-N 1 2 238.291 -0.773 20 30 BBEDLO CC[C@@H](CC#N)[NH2+]CC(=O)N1CCNC(=O)C1 ZINC000565172573 325868102 /nfs/dbraw/zinc/86/81/02/325868102.db2.gz KTBCLQOLNVINPP-VIFPVBQESA-N 1 2 238.291 -0.773 20 30 BBEDLO CC[C@H](CC#N)[NH2+]CC(=O)NC(=O)NC ZINC000565172987 323131759 /nfs/dbraw/zinc/13/17/59/323131759.db2.gz RYSFESXVHKSILF-SSDOTTSWSA-N 1 2 212.253 -0.276 20 30 BBEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NC(=O)NC ZINC000565173119 323131769 /nfs/dbraw/zinc/13/17/69/323131769.db2.gz RYSFESXVHKSILF-ZETCQYMHSA-N 1 2 212.253 -0.276 20 30 BBEDLO C=CCNC(=O)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000565195544 388925036 /nfs/dbraw/zinc/92/50/36/388925036.db2.gz SCUFXAVHZPZFJD-UHFFFAOYSA-N 1 2 239.319 -0.253 20 30 BBEDLO N#Cc1ccc(NCC[NH+]2CCOCC2)nc1N ZINC000565220553 412271563 /nfs/dbraw/zinc/27/15/63/412271563.db2.gz GRISNJHUPAIYHF-UHFFFAOYSA-N 1 2 247.302 0.280 20 30 BBEDLO C[C@H]1COCC[N@H+]1CCNc1ccnc(C#N)n1 ZINC000565666177 384679653 /nfs/dbraw/zinc/67/96/53/384679653.db2.gz KMMGJIDSKOZLCV-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@H]1COCC[N@@H+]1CCNc1ccnc(C#N)n1 ZINC000565666177 384679643 /nfs/dbraw/zinc/67/96/43/384679643.db2.gz KMMGJIDSKOZLCV-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1COCC[N@H+]1CCNc1ccnc(C#N)n1 ZINC000565666186 384680365 /nfs/dbraw/zinc/68/03/65/384680365.db2.gz KMMGJIDSKOZLCV-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1COCC[N@@H+]1CCNc1ccnc(C#N)n1 ZINC000565666186 384680354 /nfs/dbraw/zinc/68/03/54/384680354.db2.gz KMMGJIDSKOZLCV-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO CC(C)NS(=O)(=O)CC[NH2+]CCC#N ZINC000565769550 388967113 /nfs/dbraw/zinc/96/71/13/388967113.db2.gz MJLGAFFXMBLQAP-UHFFFAOYSA-N 1 2 219.310 -0.183 20 30 BBEDLO Cn1nccc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000566013133 325984329 /nfs/dbraw/zinc/98/43/29/325984329.db2.gz GKCQGHXGODCHIL-LLVKDONJSA-N 1 2 235.291 -0.006 20 30 BBEDLO Cn1nccc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000566013134 388983503 /nfs/dbraw/zinc/98/35/03/388983503.db2.gz GKCQGHXGODCHIL-NSHDSACASA-N 1 2 235.291 -0.006 20 30 BBEDLO COC(=O)CCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000566308211 384060476 /nfs/dbraw/zinc/06/04/76/384060476.db2.gz FESIHDNQWMUOBE-LLVKDONJSA-N 1 2 241.291 -0.100 20 30 BBEDLO COC(=O)CCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000566308214 322985440 /nfs/dbraw/zinc/98/54/40/322985440.db2.gz FESIHDNQWMUOBE-NSHDSACASA-N 1 2 241.291 -0.100 20 30 BBEDLO N#CCC(=O)N1CC[NH+](CCOCCO)CC1 ZINC000567176792 326130019 /nfs/dbraw/zinc/13/00/19/326130019.db2.gz PLYBXOUXGDJVEC-UHFFFAOYSA-N 1 2 241.291 -0.947 20 30 BBEDLO C[NH2+]C[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000567828293 326264913 /nfs/dbraw/zinc/26/49/13/326264913.db2.gz JDWBBUHWPQVSGP-LURJTMIESA-N 1 2 232.247 -0.053 20 30 BBEDLO C[NH2+]C[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000567828294 326264983 /nfs/dbraw/zinc/26/49/83/326264983.db2.gz JDWBBUHWPQVSGP-ZCFIWIBFSA-N 1 2 232.247 -0.053 20 30 BBEDLO C=C1CCN(C(=O)CN2CC[NH2+]CC2=O)CC1 ZINC000568150502 326313422 /nfs/dbraw/zinc/31/34/22/326313422.db2.gz KJRUFPMYAMQHKO-UHFFFAOYSA-N 1 2 237.303 -0.403 20 30 BBEDLO CC[C@H](C(N)=O)[NH+]1CCN(C(=O)CC#N)CC1 ZINC000568174600 326320120 /nfs/dbraw/zinc/32/01/20/326320120.db2.gz AGLIDVCMMYQNGN-SECBINFHSA-N 1 2 238.291 -0.692 20 30 BBEDLO CC[C@@H](C(N)=O)[NH+]1CCN(C(=O)CC#N)CC1 ZINC000568174601 326320166 /nfs/dbraw/zinc/32/01/66/326320166.db2.gz AGLIDVCMMYQNGN-VIFPVBQESA-N 1 2 238.291 -0.692 20 30 BBEDLO CC1(C#N)C[NH+](CCCC(=O)NC(N)=O)C1 ZINC000568410309 326355185 /nfs/dbraw/zinc/35/51/85/326355185.db2.gz IPDRCAVUDNOVIQ-UHFFFAOYSA-N 1 2 224.264 -0.193 20 30 BBEDLO N#CCC(=O)N1CCN(Cc2c[nH]c[nH+]2)CC1 ZINC000568880651 326381054 /nfs/dbraw/zinc/38/10/54/326381054.db2.gz QQVFGDWXIRXMDQ-UHFFFAOYSA-N 1 2 233.275 -0.032 20 30 BBEDLO N#CCC(=O)N1CCN(Cc2c[nH+]c[nH]2)CC1 ZINC000568880651 326381053 /nfs/dbraw/zinc/38/10/53/326381053.db2.gz QQVFGDWXIRXMDQ-UHFFFAOYSA-N 1 2 233.275 -0.032 20 30 BBEDLO C[C@H]1COCC[N@H+]1CCNc1cc(C#N)ncn1 ZINC000569657560 490097198 /nfs/dbraw/zinc/09/71/98/490097198.db2.gz GRCCUIYQKPHAPH-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1COCC[N@@H+]1CCNc1cc(C#N)ncn1 ZINC000569657560 490097193 /nfs/dbraw/zinc/09/71/93/490097193.db2.gz GRCCUIYQKPHAPH-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1COCC[N@H+]1CCNc1cc(C#N)ncn1 ZINC000569657561 412140317 /nfs/dbraw/zinc/14/03/17/412140317.db2.gz GRCCUIYQKPHAPH-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1COCC[N@@H+]1CCNc1cc(C#N)ncn1 ZINC000569657561 412140310 /nfs/dbraw/zinc/14/03/10/412140310.db2.gz GRCCUIYQKPHAPH-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1C[N@@H+](CCNc2ccnc(C#N)n2)CCO1 ZINC000569743885 323039539 /nfs/dbraw/zinc/03/95/39/323039539.db2.gz OQNOCMAZPKJBHJ-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@H]1C[N@H+](CCNc2ccnc(C#N)n2)CCO1 ZINC000569743885 323039538 /nfs/dbraw/zinc/03/95/38/323039538.db2.gz OQNOCMAZPKJBHJ-JTQLQIEISA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1C[N@@H+](CCNc2ccnc(C#N)n2)CCO1 ZINC000569743888 323039598 /nfs/dbraw/zinc/03/95/98/323039598.db2.gz OQNOCMAZPKJBHJ-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1C[N@H+](CCNc2ccnc(C#N)n2)CCO1 ZINC000569743888 323039597 /nfs/dbraw/zinc/03/95/97/323039597.db2.gz OQNOCMAZPKJBHJ-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO COC(=O)CN(CC#N)C(=O)Cn1cc[nH+]c1 ZINC000570770841 323069712 /nfs/dbraw/zinc/06/97/12/323069712.db2.gz CSOJPPMVCVKAAS-UHFFFAOYSA-N 1 2 236.231 -0.592 20 30 BBEDLO C=CCNC(=O)CNc1[nH+]cnc(N)c1OC ZINC000571344271 412126509 /nfs/dbraw/zinc/12/65/09/412126509.db2.gz RDIUXHAUYINEMB-UHFFFAOYSA-N 1 2 237.263 -0.219 20 30 BBEDLO C=CCNC(=O)CNc1nc[nH+]c(N)c1OC ZINC000571344271 412126506 /nfs/dbraw/zinc/12/65/06/412126506.db2.gz RDIUXHAUYINEMB-UHFFFAOYSA-N 1 2 237.263 -0.219 20 30 BBEDLO Cn1c[nH+]cc1CN1CCN(C(=O)CC#N)CC1 ZINC000572732634 388372247 /nfs/dbraw/zinc/37/22/47/388372247.db2.gz KKXGPDLONABAIZ-UHFFFAOYSA-N 1 2 247.302 -0.022 20 30 BBEDLO Cc1c(C[N@@H+](C)CC(=O)NCC#N)cnn1C ZINC000573433319 364830622 /nfs/dbraw/zinc/83/06/22/364830622.db2.gz GFDTUGOPJRUGBB-UHFFFAOYSA-N 1 2 235.291 -0.200 20 30 BBEDLO Cc1c(C[N@H+](C)CC(=O)NCC#N)cnn1C ZINC000573433319 364830618 /nfs/dbraw/zinc/83/06/18/364830618.db2.gz GFDTUGOPJRUGBB-UHFFFAOYSA-N 1 2 235.291 -0.200 20 30 BBEDLO O=C(CCn1cc[nH+]c1)NCC#CCO ZINC000574319861 365035743 /nfs/dbraw/zinc/03/57/43/365035743.db2.gz GHACARCYZMBINW-UHFFFAOYSA-N 1 2 207.233 -0.615 20 30 BBEDLO C[C@@H](CC(=O)NCC#CCO)n1cc[nH+]c1 ZINC000574579712 365095199 /nfs/dbraw/zinc/09/51/99/365095199.db2.gz ZYAMUIUBGWVQIN-JTQLQIEISA-N 1 2 221.260 -0.054 20 30 BBEDLO C[C@H](CC(=O)NCC#CCO)n1cc[nH+]c1 ZINC000574579713 365094560 /nfs/dbraw/zinc/09/45/60/365094560.db2.gz ZYAMUIUBGWVQIN-SNVBAGLBSA-N 1 2 221.260 -0.054 20 30 BBEDLO N#CCC[NH2+][C@@H]1CCCN(CCO)C1=O ZINC000576159944 365504780 /nfs/dbraw/zinc/50/47/80/365504780.db2.gz MUSYGEDSAWHASO-SECBINFHSA-N 1 2 211.265 -0.527 20 30 BBEDLO N#CCC[NH2+][C@H]1CCCN(CCO)C1=O ZINC000576159945 365504759 /nfs/dbraw/zinc/50/47/59/365504759.db2.gz MUSYGEDSAWHASO-VIFPVBQESA-N 1 2 211.265 -0.527 20 30 BBEDLO N#CCC(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000577319735 365924767 /nfs/dbraw/zinc/92/47/67/365924767.db2.gz LGJDTZVPHUMASO-JTQLQIEISA-N 1 2 223.276 -0.167 20 30 BBEDLO N#CCC(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000577319736 365924750 /nfs/dbraw/zinc/92/47/50/365924750.db2.gz LGJDTZVPHUMASO-SNVBAGLBSA-N 1 2 223.276 -0.167 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1COCCO1 ZINC000577377945 365938748 /nfs/dbraw/zinc/93/87/48/365938748.db2.gz GNPKWDVVMORFLD-GXSJLCMTSA-N 1 2 241.291 -0.638 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1COCCO1 ZINC000577377946 365939561 /nfs/dbraw/zinc/93/95/61/365939561.db2.gz GNPKWDVVMORFLD-KOLCDFICSA-N 1 2 241.291 -0.638 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1COCCO1 ZINC000577377947 365938877 /nfs/dbraw/zinc/93/88/77/365938877.db2.gz GNPKWDVVMORFLD-MWLCHTKSSA-N 1 2 241.291 -0.638 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1COCCO1 ZINC000577377948 365939140 /nfs/dbraw/zinc/93/91/40/365939140.db2.gz GNPKWDVVMORFLD-ONGXEEELSA-N 1 2 241.291 -0.638 20 30 BBEDLO N#Cc1nc(NC(=O)COC2C[NH2+]C2)[nH]c1C#N ZINC000578068694 366216268 /nfs/dbraw/zinc/21/62/68/366216268.db2.gz RCSZVNPABUCZLN-UHFFFAOYSA-N 1 2 246.230 -0.920 20 30 BBEDLO CC(C)(C(=O)NCC#CCO)c1c[nH]c[nH+]1 ZINC000578667541 366624825 /nfs/dbraw/zinc/62/48/25/366624825.db2.gz UYHWKTUPFPJGQU-UHFFFAOYSA-N 1 2 221.260 -0.201 20 30 BBEDLO CC1(C)C[NH+](CC(=O)NCC(=O)NCC#N)C1 ZINC000579142024 366724748 /nfs/dbraw/zinc/72/47/48/366724748.db2.gz XBUIMZDETNANLN-UHFFFAOYSA-N 1 2 238.291 -0.916 20 30 BBEDLO C=CCCCC[N@@H+]1CCN(CC(N)=O)C(=O)C1 ZINC000579203923 366733232 /nfs/dbraw/zinc/73/32/32/366733232.db2.gz UTAGMFDFKNCFQA-UHFFFAOYSA-N 1 2 239.319 -0.028 20 30 BBEDLO C=CCCCC[N@H+]1CCN(CC(N)=O)C(=O)C1 ZINC000579203923 366733228 /nfs/dbraw/zinc/73/32/28/366733228.db2.gz UTAGMFDFKNCFQA-UHFFFAOYSA-N 1 2 239.319 -0.028 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1CCOC1 ZINC000579578728 366884113 /nfs/dbraw/zinc/88/41/13/366884113.db2.gz DIQKDOUWZPJSRU-GXSJLCMTSA-N 1 2 225.292 -0.017 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1CCOC1 ZINC000579578729 366884139 /nfs/dbraw/zinc/88/41/39/366884139.db2.gz DIQKDOUWZPJSRU-KOLCDFICSA-N 1 2 225.292 -0.017 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1CCOC1 ZINC000579578730 366884435 /nfs/dbraw/zinc/88/44/35/366884435.db2.gz DIQKDOUWZPJSRU-MWLCHTKSSA-N 1 2 225.292 -0.017 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1CCOC1 ZINC000579578731 366884234 /nfs/dbraw/zinc/88/42/34/366884234.db2.gz DIQKDOUWZPJSRU-ONGXEEELSA-N 1 2 225.292 -0.017 20 30 BBEDLO C[C@H](C#N)CNC[C@@H](O)C[NH+]1CCOCC1 ZINC000579583053 345078702 /nfs/dbraw/zinc/07/87/02/345078702.db2.gz AHJYTXYMCLLIHB-GHMZBOCLSA-N 1 2 227.308 -0.571 20 30 BBEDLO C[C@H](C#N)CNC[C@H](O)C[NH+]1CCOCC1 ZINC000579583054 345078737 /nfs/dbraw/zinc/07/87/37/345078737.db2.gz AHJYTXYMCLLIHB-MNOVXSKESA-N 1 2 227.308 -0.571 20 30 BBEDLO C[C@@H](C#N)CNC[C@H](O)C[NH+]1CCOCC1 ZINC000579583055 345078567 /nfs/dbraw/zinc/07/85/67/345078567.db2.gz AHJYTXYMCLLIHB-QWRGUYRKSA-N 1 2 227.308 -0.571 20 30 BBEDLO C[C@@H](C#N)CNC[C@@H](O)C[NH+]1CCOCC1 ZINC000579583056 345078691 /nfs/dbraw/zinc/07/86/91/345078691.db2.gz AHJYTXYMCLLIHB-WDEREUQCSA-N 1 2 227.308 -0.571 20 30 BBEDLO Cn1cncc1C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000579717917 366990661 /nfs/dbraw/zinc/99/06/61/366990661.db2.gz LSOQEPYNLJBXJH-LLVKDONJSA-N 1 2 235.291 -0.006 20 30 BBEDLO Cn1cncc1C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000579717918 366990787 /nfs/dbraw/zinc/99/07/87/366990787.db2.gz LSOQEPYNLJBXJH-NSHDSACASA-N 1 2 235.291 -0.006 20 30 BBEDLO N#CCC(=O)N1CCN(CCn2cc[nH+]c2)CC1 ZINC000580211801 346686026 /nfs/dbraw/zinc/68/60/26/346686026.db2.gz KCERSDLMHJTIIX-UHFFFAOYSA-N 1 2 247.302 -0.059 20 30 BBEDLO N#CCC(=O)N1CC[NH+](CCn2ccnc2)CC1 ZINC000580211801 346686024 /nfs/dbraw/zinc/68/60/24/346686024.db2.gz KCERSDLMHJTIIX-UHFFFAOYSA-N 1 2 247.302 -0.059 20 30 BBEDLO N#CCC1(O)CN(C(=O)Cn2cc[nH+]c2)C1 ZINC000580609206 365811061 /nfs/dbraw/zinc/81/10/61/365811061.db2.gz CIDAONWWJAEUFE-UHFFFAOYSA-N 1 2 220.232 -0.630 20 30 BBEDLO C=CCNC(=O)C[NH+]1CC(C)(C(N)=O)C1 ZINC000580712001 346552857 /nfs/dbraw/zinc/55/28/57/346552857.db2.gz SNFHDQFLOHPJAQ-UHFFFAOYSA-N 1 2 211.265 -0.904 20 30 BBEDLO C[N@@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000580782025 367164589 /nfs/dbraw/zinc/16/45/89/367164589.db2.gz QPYWLMCLVMPRQB-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO C[N@H+](CC(N)=O)Cc1ccc(C#N)cn1 ZINC000580782025 367164586 /nfs/dbraw/zinc/16/45/86/367164586.db2.gz QPYWLMCLVMPRQB-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO COC[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000581140660 367275997 /nfs/dbraw/zinc/27/59/97/367275997.db2.gz QCKRNFNTKWURMW-NSHDSACASA-N 1 2 248.286 -0.115 20 30 BBEDLO COC[C@@H](C(N)=O)[N@H+](C)Cc1ccc(C#N)cn1 ZINC000581140660 367275993 /nfs/dbraw/zinc/27/59/93/367275993.db2.gz QCKRNFNTKWURMW-NSHDSACASA-N 1 2 248.286 -0.115 20 30 BBEDLO N#CCCOCC[N@@H+]1CCSC[C@@H]1C(N)=O ZINC000581442175 367474616 /nfs/dbraw/zinc/47/46/16/367474616.db2.gz ROYHLQGYICPZQL-SECBINFHSA-N 1 2 243.332 -0.181 20 30 BBEDLO N#CCCOCC[N@H+]1CCSC[C@@H]1C(N)=O ZINC000581442175 367474612 /nfs/dbraw/zinc/47/46/12/367474612.db2.gz ROYHLQGYICPZQL-SECBINFHSA-N 1 2 243.332 -0.181 20 30 BBEDLO N#CCCOCC[N@@H+]1CCSC[C@H]1C(N)=O ZINC000581442176 367474416 /nfs/dbraw/zinc/47/44/16/367474416.db2.gz ROYHLQGYICPZQL-VIFPVBQESA-N 1 2 243.332 -0.181 20 30 BBEDLO 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C[C@@H]1COCC[N@H+]1CCNc1ncncc1C#N ZINC000583496752 355327646 /nfs/dbraw/zinc/32/76/46/355327646.db2.gz HPJWWTXSWJSFMW-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO C[C@@H]1COCC[N@@H+]1CCNc1ncncc1C#N ZINC000583496752 355327644 /nfs/dbraw/zinc/32/76/44/355327644.db2.gz HPJWWTXSWJSFMW-SNVBAGLBSA-N 1 2 247.302 -0.097 20 30 BBEDLO O=C(NCC#CCO)[C@H]1CCc2c[nH+]cn2C1 ZINC000583567284 355629018 /nfs/dbraw/zinc/62/90/18/355629018.db2.gz QLXRLXQEIINFSV-JTQLQIEISA-N 1 2 233.271 -0.443 20 30 BBEDLO O=C(NCC#CCO)[C@@H]1CCc2c[nH+]cn2C1 ZINC000583567285 355629526 /nfs/dbraw/zinc/62/95/26/355629526.db2.gz QLXRLXQEIINFSV-SNVBAGLBSA-N 1 2 233.271 -0.443 20 30 BBEDLO CCOCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000583907108 358225258 /nfs/dbraw/zinc/22/52/58/358225258.db2.gz BTEDTUOHVOOTHD-JTQLQIEISA-N 1 2 213.281 -0.017 20 30 BBEDLO CCOCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000583907109 358225209 /nfs/dbraw/zinc/22/52/09/358225209.db2.gz BTEDTUOHVOOTHD-SNVBAGLBSA-N 1 2 213.281 -0.017 20 30 BBEDLO 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/nfs/dbraw/zinc/35/10/56/348351056.db2.gz HBKBLJHUNUGCPO-RYUDHWBXSA-N 1 2 241.335 -0.087 20 30 BBEDLO CCN(C[C@H](O)C[NH+]1CCOCC1)[C@H](C)C#N ZINC000595811879 348351185 /nfs/dbraw/zinc/35/11/85/348351185.db2.gz HBKBLJHUNUGCPO-VXGBXAGGSA-N 1 2 241.335 -0.087 20 30 BBEDLO CC[N@@H+](CCC(=O)NCC(=O)OC)[C@H](C)C#N ZINC000595813530 348352698 /nfs/dbraw/zinc/35/26/98/348352698.db2.gz NREZXYYWHCLWIA-SECBINFHSA-N 1 2 241.291 -0.100 20 30 BBEDLO CC[N@H+](CCC(=O)NCC(=O)OC)[C@H](C)C#N ZINC000595813530 348352697 /nfs/dbraw/zinc/35/26/97/348352697.db2.gz NREZXYYWHCLWIA-SECBINFHSA-N 1 2 241.291 -0.100 20 30 BBEDLO CC[N@@H+](CCC(=O)NCC(=O)OC)[C@@H](C)C#N ZINC000595813536 348352931 /nfs/dbraw/zinc/35/29/31/348352931.db2.gz NREZXYYWHCLWIA-VIFPVBQESA-N 1 2 241.291 -0.100 20 30 BBEDLO CC[N@H+](CCC(=O)NCC(=O)OC)[C@@H](C)C#N ZINC000595813536 348352929 /nfs/dbraw/zinc/35/29/29/348352929.db2.gz NREZXYYWHCLWIA-VIFPVBQESA-N 1 2 241.291 -0.100 20 30 BBEDLO C[C@H](C(=O)NC(N)=O)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835650 348369421 /nfs/dbraw/zinc/36/94/21/348369421.db2.gz SVGLHAAYGWGLQB-GMSGAONNSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@H](C(=O)NC(N)=O)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835650 348369419 /nfs/dbraw/zinc/36/94/19/348369419.db2.gz SVGLHAAYGWGLQB-GMSGAONNSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@@H](C(=O)NC(N)=O)[N@H+]1CC[C@](C)(C#N)C1 ZINC000595835652 348368821 /nfs/dbraw/zinc/36/88/21/348368821.db2.gz SVGLHAAYGWGLQB-OIBJUYFYSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595835652 348368819 /nfs/dbraw/zinc/36/88/19/348368819.db2.gz SVGLHAAYGWGLQB-OIBJUYFYSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@H](C(=O)NC(N)=O)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835653 348369497 /nfs/dbraw/zinc/36/94/97/348369497.db2.gz SVGLHAAYGWGLQB-XCBNKYQSSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@H](C(=O)NC(N)=O)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835653 348369495 /nfs/dbraw/zinc/36/94/95/348369495.db2.gz SVGLHAAYGWGLQB-XCBNKYQSSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@@H](C(=O)NC(N)=O)[N@H+]1CC[C@@](C)(C#N)C1 ZINC000595835655 348369446 /nfs/dbraw/zinc/36/94/46/348369446.db2.gz SVGLHAAYGWGLQB-XVKPBYJWSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@@H](C(=O)NC(N)=O)[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000595835655 348369443 /nfs/dbraw/zinc/36/94/43/348369443.db2.gz SVGLHAAYGWGLQB-XVKPBYJWSA-N 1 2 224.264 -0.195 20 30 BBEDLO C[C@]1(C#N)CC[N@@H+](CC(=O)N2CCNC2=O)C1 ZINC000595836163 348370195 /nfs/dbraw/zinc/37/01/95/348370195.db2.gz WUFXNSJSTNEJFZ-LLVKDONJSA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@]1(C#N)CC[N@H+](CC(=O)N2CCNC2=O)C1 ZINC000595836163 348370193 /nfs/dbraw/zinc/37/01/93/348370193.db2.gz WUFXNSJSTNEJFZ-LLVKDONJSA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@@]1(C#N)CC[N@@H+](CC(=O)N2CCNC2=O)C1 ZINC000595836164 348370217 /nfs/dbraw/zinc/37/02/17/348370217.db2.gz WUFXNSJSTNEJFZ-NSHDSACASA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@@]1(C#N)CC[N@H+](CC(=O)N2CCNC2=O)C1 ZINC000595836164 348370215 /nfs/dbraw/zinc/37/02/15/348370215.db2.gz WUFXNSJSTNEJFZ-NSHDSACASA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@]1(C#N)CC[N@@H+](CCCS(N)(=O)=O)C1 ZINC000595836953 348371154 /nfs/dbraw/zinc/37/11/54/348371154.db2.gz CBBQFOBMLRGJBL-SECBINFHSA-N 1 2 231.321 -0.099 20 30 BBEDLO C[C@]1(C#N)CC[N@H+](CCCS(N)(=O)=O)C1 ZINC000595836953 348371153 /nfs/dbraw/zinc/37/11/53/348371153.db2.gz CBBQFOBMLRGJBL-SECBINFHSA-N 1 2 231.321 -0.099 20 30 BBEDLO C[C@@]1(C#N)CC[N@@H+](CCCS(N)(=O)=O)C1 ZINC000595836954 348371277 /nfs/dbraw/zinc/37/12/77/348371277.db2.gz CBBQFOBMLRGJBL-VIFPVBQESA-N 1 2 231.321 -0.099 20 30 BBEDLO C[C@@]1(C#N)CC[N@H+](CCCS(N)(=O)=O)C1 ZINC000595836954 348371275 /nfs/dbraw/zinc/37/12/75/348371275.db2.gz CBBQFOBMLRGJBL-VIFPVBQESA-N 1 2 231.321 -0.099 20 30 BBEDLO C[C@]1(C#N)CC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000595840182 348373743 /nfs/dbraw/zinc/37/37/43/348373743.db2.gz OKPGEUKYAOCDFL-LLVKDONJSA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@]1(C#N)CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000595840182 348373739 /nfs/dbraw/zinc/37/37/39/348373739.db2.gz OKPGEUKYAOCDFL-LLVKDONJSA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@@]1(C#N)CC[N@@H+](CCN2C(=O)CNC2=O)C1 ZINC000595840183 348373313 /nfs/dbraw/zinc/37/33/13/348373313.db2.gz OKPGEUKYAOCDFL-NSHDSACASA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@@]1(C#N)CC[N@H+](CCN2C(=O)CNC2=O)C1 ZINC000595840183 348373309 /nfs/dbraw/zinc/37/33/09/348373309.db2.gz OKPGEUKYAOCDFL-NSHDSACASA-N 1 2 236.275 -0.226 20 30 BBEDLO C[C@]1(C#N)CC[N@@H+](CCNS(C)(=O)=O)C1 ZINC000595840718 348374607 /nfs/dbraw/zinc/37/46/07/348374607.db2.gz RZPFFWOXFODRRV-SECBINFHSA-N 1 2 231.321 -0.229 20 30 BBEDLO C[C@]1(C#N)CC[N@H+](CCNS(C)(=O)=O)C1 ZINC000595840718 348374606 /nfs/dbraw/zinc/37/46/06/348374606.db2.gz RZPFFWOXFODRRV-SECBINFHSA-N 1 2 231.321 -0.229 20 30 BBEDLO C[C@@]1(C#N)CC[N@@H+](CCNS(C)(=O)=O)C1 ZINC000595840725 348374291 /nfs/dbraw/zinc/37/42/91/348374291.db2.gz RZPFFWOXFODRRV-VIFPVBQESA-N 1 2 231.321 -0.229 20 30 BBEDLO C[C@@]1(C#N)CC[N@H+](CCNS(C)(=O)=O)C1 ZINC000595840725 348374289 /nfs/dbraw/zinc/37/42/89/348374289.db2.gz RZPFFWOXFODRRV-VIFPVBQESA-N 1 2 231.321 -0.229 20 30 BBEDLO C[NH2+][C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000595933287 348394059 /nfs/dbraw/zinc/39/40/59/348394059.db2.gz UXUFUQDBGYMZLI-YFKPBYRVSA-N 1 2 218.220 -0.301 20 30 BBEDLO CN1C(=O)C[C@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000596012440 348429390 /nfs/dbraw/zinc/42/93/90/348429390.db2.gz KGAQEWSUUFGMSW-GZMMTYOYSA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000596012440 348429388 /nfs/dbraw/zinc/42/93/88/348429388.db2.gz KGAQEWSUUFGMSW-GZMMTYOYSA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000596012442 348429486 /nfs/dbraw/zinc/42/94/86/348429486.db2.gz KGAQEWSUUFGMSW-KCJUWKMLSA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000596012442 348429485 /nfs/dbraw/zinc/42/94/85/348429485.db2.gz KGAQEWSUUFGMSW-KCJUWKMLSA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@H]([N@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000596012443 348429580 /nfs/dbraw/zinc/42/95/80/348429580.db2.gz KGAQEWSUUFGMSW-KWQFWETISA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@H]([N@@H+]2CC[C@@](C)(C#N)C2)C1=O ZINC000596012443 348429576 /nfs/dbraw/zinc/42/95/76/348429576.db2.gz KGAQEWSUUFGMSW-KWQFWETISA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@@H]([N@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000596012445 348429312 /nfs/dbraw/zinc/42/93/12/348429312.db2.gz KGAQEWSUUFGMSW-LDYMZIIASA-N 1 2 221.260 -0.021 20 30 BBEDLO CN1C(=O)C[C@@H]([N@@H+]2CC[C@](C)(C#N)C2)C1=O ZINC000596012445 348429309 /nfs/dbraw/zinc/42/93/09/348429309.db2.gz KGAQEWSUUFGMSW-LDYMZIIASA-N 1 2 221.260 -0.021 20 30 BBEDLO C[C@H]1C[N@@H+](CCNc2cc(C#N)cnn2)CCO1 ZINC000596102195 411178504 /nfs/dbraw/zinc/17/85/04/411178504.db2.gz QXVPCULBWQDEAK-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1C[N@H+](CCNc2cc(C#N)cnn2)CCO1 ZINC000596102195 411178500 /nfs/dbraw/zinc/17/85/00/411178500.db2.gz QXVPCULBWQDEAK-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1C[N@@H+](CCNc2cc(C#N)cnn2)CCO1 ZINC000596102197 411178749 /nfs/dbraw/zinc/17/87/49/411178749.db2.gz QXVPCULBWQDEAK-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1C[N@H+](CCNc2cc(C#N)cnn2)CCO1 ZINC000596102197 411178746 /nfs/dbraw/zinc/17/87/46/411178746.db2.gz QXVPCULBWQDEAK-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1COCC[N@H+]1CCNc1cc(C#N)cnn1 ZINC000596113143 490097630 /nfs/dbraw/zinc/09/76/30/490097630.db2.gz NWCHLBOEBACULV-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@H]1COCC[N@@H+]1CCNc1cc(C#N)cnn1 ZINC000596113143 490097628 /nfs/dbraw/zinc/09/76/28/490097628.db2.gz NWCHLBOEBACULV-JTQLQIEISA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1COCC[N@H+]1CCNc1cc(C#N)cnn1 ZINC000596113144 412140034 /nfs/dbraw/zinc/14/00/34/412140034.db2.gz NWCHLBOEBACULV-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO C[C@@H]1COCC[N@@H+]1CCNc1cc(C#N)cnn1 ZINC000596113144 412140030 /nfs/dbraw/zinc/14/00/30/412140030.db2.gz NWCHLBOEBACULV-SNVBAGLBSA-N 1 2 247.302 0.481 20 30 BBEDLO Cc1cc(NCCc2nc(N)n[nH]2)c(C#N)c[nH+]1 ZINC000596237762 411941724 /nfs/dbraw/zinc/94/17/24/411941724.db2.gz WOFBXPIRMZYTHN-UHFFFAOYSA-N 1 2 243.274 0.039 20 30 BBEDLO N#Cc1cccc(C[N@@H+]2C[C@H](O)C[C@H]2C(N)=O)c1 ZINC000596615668 348594060 /nfs/dbraw/zinc/59/40/60/348594060.db2.gz KEMCYRIPEZKLBC-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO N#Cc1cccc(C[N@H+]2C[C@H](O)C[C@H]2C(N)=O)c1 ZINC000596615668 348594056 /nfs/dbraw/zinc/59/40/56/348594056.db2.gz KEMCYRIPEZKLBC-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO N#Cc1ccccc1C[N@@H+]1C[C@H](O)C[C@H]1C(N)=O ZINC000596615820 348594243 /nfs/dbraw/zinc/59/42/43/348594243.db2.gz OVGRTZXHQBVYRA-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO N#Cc1ccccc1C[N@H+]1C[C@H](O)C[C@H]1C(N)=O ZINC000596615820 348594240 /nfs/dbraw/zinc/59/42/40/348594240.db2.gz OVGRTZXHQBVYRA-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO N#Cc1ccc(C[N@@H+]2C[C@H](O)C[C@H]2C(N)=O)cc1 ZINC000596615863 348593995 /nfs/dbraw/zinc/59/39/95/348593995.db2.gz PXIZAXFAIVDHGH-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO N#Cc1ccc(C[N@H+]2C[C@H](O)C[C@H]2C(N)=O)cc1 ZINC000596615863 348593992 /nfs/dbraw/zinc/59/39/92/348593992.db2.gz PXIZAXFAIVDHGH-NEPJUHHUSA-N 1 2 245.282 -0.021 20 30 BBEDLO C[C@@H](CC#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000596774646 398005629 /nfs/dbraw/zinc/00/56/29/398005629.db2.gz SFBFXTQRWRNFSI-JTQLQIEISA-N 1 2 225.292 -0.327 20 30 BBEDLO C[C@H](CC#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000596774647 398005402 /nfs/dbraw/zinc/00/54/02/398005402.db2.gz SFBFXTQRWRNFSI-SNVBAGLBSA-N 1 2 225.292 -0.327 20 30 BBEDLO C[C@H](C(=O)N[C@@H](C#N)CO)[NH+]1CCSCC1 ZINC000597739447 348803307 /nfs/dbraw/zinc/80/33/07/348803307.db2.gz ADVJBRSLTVZVBO-BDAKNGLRSA-N 1 2 243.332 -0.576 20 30 BBEDLO C[C@@H](C(=O)N[C@H](C#N)CO)[NH+]1CCSCC1 ZINC000597739448 348803573 /nfs/dbraw/zinc/80/35/73/348803573.db2.gz ADVJBRSLTVZVBO-DTWKUNHWSA-N 1 2 243.332 -0.576 20 30 BBEDLO C[C@@H](C(=O)N[C@@H](C#N)CO)[NH+]1CCSCC1 ZINC000597739449 348803372 /nfs/dbraw/zinc/80/33/72/348803372.db2.gz ADVJBRSLTVZVBO-IUCAKERBSA-N 1 2 243.332 -0.576 20 30 BBEDLO C[C@H](C(=O)N[C@H](C#N)CO)[NH+]1CCSCC1 ZINC000597739450 348803399 /nfs/dbraw/zinc/80/33/99/348803399.db2.gz ADVJBRSLTVZVBO-RKDXNWHRSA-N 1 2 243.332 -0.576 20 30 BBEDLO CC1(C)C[NH+](CC(=O)N[C@H](C#N)CO)C1 ZINC000597739709 348804238 /nfs/dbraw/zinc/80/42/38/348804238.db2.gz WIGHMVLCISZWCX-MRVPVSSYSA-N 1 2 211.265 -0.671 20 30 BBEDLO CC1(C)C[NH+](CC(=O)N[C@@H](C#N)CO)C1 ZINC000597739710 348804169 /nfs/dbraw/zinc/80/41/69/348804169.db2.gz WIGHMVLCISZWCX-QMMMGPOBSA-N 1 2 211.265 -0.671 20 30 BBEDLO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCNC(=O)C1 ZINC000598584598 348994819 /nfs/dbraw/zinc/99/48/19/348994819.db2.gz PDOJOPLEDSJORI-SECBINFHSA-N 1 2 225.292 -0.281 20 30 BBEDLO CC(C)(C#N)C[C@@H](O)C[N@@H+]1CCNC(=O)C1 ZINC000598584598 348994815 /nfs/dbraw/zinc/99/48/15/348994815.db2.gz PDOJOPLEDSJORI-SECBINFHSA-N 1 2 225.292 -0.281 20 30 BBEDLO CC(C)(C#N)C[C@H](O)C[N@H+]1CCNC(=O)C1 ZINC000598584599 348995262 /nfs/dbraw/zinc/99/52/62/348995262.db2.gz PDOJOPLEDSJORI-VIFPVBQESA-N 1 2 225.292 -0.281 20 30 BBEDLO CC(C)(C#N)C[C@H](O)C[N@@H+]1CCNC(=O)C1 ZINC000598584599 348995260 /nfs/dbraw/zinc/99/52/60/348995260.db2.gz PDOJOPLEDSJORI-VIFPVBQESA-N 1 2 225.292 -0.281 20 30 BBEDLO CNS(=O)(=O)CC[N@H+]1CC[C@](C)(C#N)C1 ZINC000598628258 349004810 /nfs/dbraw/zinc/00/48/10/349004810.db2.gz NDYCDSKRKDGBGR-SECBINFHSA-N 1 2 231.321 -0.229 20 30 BBEDLO CNS(=O)(=O)CC[N@@H+]1CC[C@](C)(C#N)C1 ZINC000598628258 349004809 /nfs/dbraw/zinc/00/48/09/349004809.db2.gz NDYCDSKRKDGBGR-SECBINFHSA-N 1 2 231.321 -0.229 20 30 BBEDLO CNS(=O)(=O)CC[N@H+]1CC[C@@](C)(C#N)C1 ZINC000598628259 349004670 /nfs/dbraw/zinc/00/46/70/349004670.db2.gz NDYCDSKRKDGBGR-VIFPVBQESA-N 1 2 231.321 -0.229 20 30 BBEDLO CNS(=O)(=O)CC[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000598628259 349004666 /nfs/dbraw/zinc/00/46/66/349004666.db2.gz NDYCDSKRKDGBGR-VIFPVBQESA-N 1 2 231.321 -0.229 20 30 BBEDLO COC[C@H](OC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000598836683 349052554 /nfs/dbraw/zinc/05/25/54/349052554.db2.gz OTUDOLVEAITHFH-GXSJLCMTSA-N 1 2 243.307 -0.392 20 30 BBEDLO COC[C@@H](OC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000598836685 349052425 /nfs/dbraw/zinc/05/24/25/349052425.db2.gz OTUDOLVEAITHFH-KOLCDFICSA-N 1 2 243.307 -0.392 20 30 BBEDLO COC[C@@H](OC)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000598836686 349052375 /nfs/dbraw/zinc/05/23/75/349052375.db2.gz OTUDOLVEAITHFH-MWLCHTKSSA-N 1 2 243.307 -0.392 20 30 BBEDLO COC[C@H](OC)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000598836687 349052365 /nfs/dbraw/zinc/05/23/65/349052365.db2.gz OTUDOLVEAITHFH-ONGXEEELSA-N 1 2 243.307 -0.392 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000598837809 349053262 /nfs/dbraw/zinc/05/32/62/349053262.db2.gz YHIFTYLFEHLGDE-FYLLDIAZSA-N 1 2 237.303 -0.161 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000598837812 349053091 /nfs/dbraw/zinc/05/30/91/349053091.db2.gz YHIFTYLFEHLGDE-XNDJQWLSSA-N 1 2 237.303 -0.161 20 30 BBEDLO C[C@H](C#N)CN(C)c1nc(N)[nH+]c(N)n1 ZINC000599018892 349082870 /nfs/dbraw/zinc/08/28/70/349082870.db2.gz FGAPLFMIFOKTLV-RXMQYKEDSA-N 1 2 207.241 -0.707 20 30 BBEDLO C[C@@H](C#N)CN(C)c1nc(N)[nH+]c(N)n1 ZINC000599018893 349083042 /nfs/dbraw/zinc/08/30/42/349083042.db2.gz FGAPLFMIFOKTLV-YFKPBYRVSA-N 1 2 207.241 -0.707 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNC(=O)NCCCC#N ZINC000599024706 349078099 /nfs/dbraw/zinc/07/80/99/349078099.db2.gz SZLBGPVUAJQZFH-JTQLQIEISA-N 1 2 240.307 -0.080 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)NCCCC#N ZINC000599024706 349078098 /nfs/dbraw/zinc/07/80/98/349078098.db2.gz SZLBGPVUAJQZFH-JTQLQIEISA-N 1 2 240.307 -0.080 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNC(=O)NCCCC#N ZINC000599024707 349077971 /nfs/dbraw/zinc/07/79/71/349077971.db2.gz SZLBGPVUAJQZFH-SNVBAGLBSA-N 1 2 240.307 -0.080 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNC(=O)NCCCC#N ZINC000599024707 349077968 /nfs/dbraw/zinc/07/79/68/349077968.db2.gz SZLBGPVUAJQZFH-SNVBAGLBSA-N 1 2 240.307 -0.080 20 30 BBEDLO CCN(CCC#N)c1nc(N)[nH+]c(N)n1 ZINC000599053620 349084802 /nfs/dbraw/zinc/08/48/02/349084802.db2.gz FJOXEYLQMWDADI-UHFFFAOYSA-N 1 2 207.241 -0.563 20 30 BBEDLO C[C@H](CC#N)N(C)c1nc(N)[nH+]c(N)n1 ZINC000599054755 349084741 /nfs/dbraw/zinc/08/47/41/349084741.db2.gz NMNKLZXAVCQMCP-RXMQYKEDSA-N 1 2 207.241 -0.565 20 30 BBEDLO C[C@@H](CC#N)N(C)c1nc(N)[nH+]c(N)n1 ZINC000599054756 349084620 /nfs/dbraw/zinc/08/46/20/349084620.db2.gz NMNKLZXAVCQMCP-YFKPBYRVSA-N 1 2 207.241 -0.565 20 30 BBEDLO COCCN(CCC#N)c1nc(N)[nH+]c(N)n1 ZINC000599059450 349085529 /nfs/dbraw/zinc/08/55/29/349085529.db2.gz XRQNIRHYOMSGKR-UHFFFAOYSA-N 1 2 237.267 -0.937 20 30 BBEDLO CCN(C[C@@H](C)C#N)c1nc(N)[nH+]c(N)n1 ZINC000599062483 349086215 /nfs/dbraw/zinc/08/62/15/349086215.db2.gz RNIVEAOHWDDTAW-LURJTMIESA-N 1 2 221.268 -0.317 20 30 BBEDLO CCN(C[C@H](C)C#N)c1nc(N)[nH+]c(N)n1 ZINC000599062484 349086516 /nfs/dbraw/zinc/08/65/16/349086516.db2.gz RNIVEAOHWDDTAW-ZCFIWIBFSA-N 1 2 221.268 -0.317 20 30 BBEDLO CC[C@H](CC#N)Nc1nc(N)[nH+]c(N)n1 ZINC000599064890 349086156 /nfs/dbraw/zinc/08/61/56/349086156.db2.gz GJBHMEJBKNGJCF-RXMQYKEDSA-N 1 2 207.241 -0.777 20 30 BBEDLO CC[C@@H](CC#N)Nc1nc(N)[nH+]c(N)n1 ZINC000599064891 349086224 /nfs/dbraw/zinc/08/62/24/349086224.db2.gz GJBHMEJBKNGJCF-YFKPBYRVSA-N 1 2 207.241 -0.777 20 30 BBEDLO CC(C)(C#N)CNc1nc(N)[nH+]c(N)n1 ZINC000599065002 349086351 /nfs/dbraw/zinc/08/63/51/349086351.db2.gz FZXDBBMLLYQEHD-UHFFFAOYSA-N 1 2 207.241 -0.920 20 30 BBEDLO C[C@@]1(C#N)CCCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599065315 349085965 /nfs/dbraw/zinc/08/59/65/349085965.db2.gz KCGFNYFVFVDJFG-JTQLQIEISA-N 1 2 233.279 -0.173 20 30 BBEDLO C[C@]1(C#N)CCCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599065316 349086505 /nfs/dbraw/zinc/08/65/05/349086505.db2.gz KCGFNYFVFVDJFG-SNVBAGLBSA-N 1 2 233.279 -0.173 20 30 BBEDLO N#C[C@]1(F)CCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599069009 349087274 /nfs/dbraw/zinc/08/72/74/349087274.db2.gz RJQASVVFQFHMTM-MRVPVSSYSA-N 1 2 223.215 -0.861 20 30 BBEDLO N#C[C@@]1(F)CCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599069012 349086793 /nfs/dbraw/zinc/08/67/93/349086793.db2.gz RJQASVVFQFHMTM-QMMMGPOBSA-N 1 2 223.215 -0.861 20 30 BBEDLO CC1(C#N)CN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599069883 349086703 /nfs/dbraw/zinc/08/67/03/349086703.db2.gz AISORUGEIHOLGF-UHFFFAOYSA-N 1 2 205.225 -0.953 20 30 BBEDLO CN(CC(C)(C)C#N)c1nc(N)[nH+]c(N)n1 ZINC000599078851 349095479 /nfs/dbraw/zinc/09/54/79/349095479.db2.gz BYPIDWQYRLIGEA-UHFFFAOYSA-N 1 2 221.268 -0.317 20 30 BBEDLO C=CCN(CCC#N)c1nc(N)[nH+]c(N)n1 ZINC000599079501 349095377 /nfs/dbraw/zinc/09/53/77/349095377.db2.gz GPQGZAFCJSLZDU-UHFFFAOYSA-N 1 2 219.252 -0.397 20 30 BBEDLO N#CC1(CNc2nc(N)[nH+]c(N)n2)CCC1 ZINC000599090534 349091548 /nfs/dbraw/zinc/09/15/48/349091548.db2.gz MMEYHRAOFXADHI-UHFFFAOYSA-N 1 2 219.252 -0.776 20 30 BBEDLO N#CC1(CNc2nc(N)[nH+]c(N)n2)CCCC1 ZINC000599095850 349092739 /nfs/dbraw/zinc/09/27/39/349092739.db2.gz IXJNDAVJLNMWBG-UHFFFAOYSA-N 1 2 233.279 -0.385 20 30 BBEDLO C[C@]1(C#N)CCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599110238 349092758 /nfs/dbraw/zinc/09/27/58/349092758.db2.gz MONOSCYCSQGLLH-SECBINFHSA-N 1 2 219.252 -0.563 20 30 BBEDLO C[C@@]1(C#N)CCN(c2nc(N)[nH+]c(N)n2)C1 ZINC000599110239 349093194 /nfs/dbraw/zinc/09/31/94/349093194.db2.gz MONOSCYCSQGLLH-VIFPVBQESA-N 1 2 219.252 -0.563 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1cc(C#N)ncn1 ZINC000599159438 412254624 /nfs/dbraw/zinc/25/46/24/412254624.db2.gz BSYSXVFVTSXYLV-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1cc(C#N)ncn1 ZINC000599159438 412254620 /nfs/dbraw/zinc/25/46/20/412254620.db2.gz BSYSXVFVTSXYLV-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1cc(C#N)ncn1 ZINC000599159441 412255355 /nfs/dbraw/zinc/25/53/55/412255355.db2.gz BSYSXVFVTSXYLV-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1cc(C#N)ncn1 ZINC000599159441 412255352 /nfs/dbraw/zinc/25/53/52/412255352.db2.gz BSYSXVFVTSXYLV-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO Cc1cc(C#N)nc(NC[C@@H]2COCC[N@@H+]2C)n1 ZINC000599160165 412302216 /nfs/dbraw/zinc/30/22/16/412302216.db2.gz GHPKYJUXNVZDQH-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BBEDLO Cc1cc(C#N)nc(NC[C@@H]2COCC[N@H+]2C)n1 ZINC000599160165 412302214 /nfs/dbraw/zinc/30/22/14/412302214.db2.gz GHPKYJUXNVZDQH-LLVKDONJSA-N 1 2 247.302 0.399 20 30 BBEDLO Cc1cc(C#N)nc(NC[C@H]2COCC[N@@H+]2C)n1 ZINC000599160166 412303426 /nfs/dbraw/zinc/30/34/26/412303426.db2.gz GHPKYJUXNVZDQH-NSHDSACASA-N 1 2 247.302 0.399 20 30 BBEDLO Cc1cc(C#N)nc(NC[C@H]2COCC[N@H+]2C)n1 ZINC000599160166 412303425 /nfs/dbraw/zinc/30/34/25/412303425.db2.gz GHPKYJUXNVZDQH-NSHDSACASA-N 1 2 247.302 0.399 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1ncncc1C#N ZINC000599160405 349108857 /nfs/dbraw/zinc/10/88/57/349108857.db2.gz ICPRWPOWEBHVEO-JTQLQIEISA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1ncncc1C#N ZINC000599160405 349108855 /nfs/dbraw/zinc/10/88/55/349108855.db2.gz ICPRWPOWEBHVEO-JTQLQIEISA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1ncncc1C#N ZINC000599160406 349108843 /nfs/dbraw/zinc/10/88/43/349108843.db2.gz ICPRWPOWEBHVEO-SNVBAGLBSA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1ncncc1C#N ZINC000599160406 349108841 /nfs/dbraw/zinc/10/88/41/349108841.db2.gz ICPRWPOWEBHVEO-SNVBAGLBSA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1ccc(C#N)nn1 ZINC000599160921 409758111 /nfs/dbraw/zinc/75/81/11/409758111.db2.gz LRNFYNLYQBIWGH-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccc(C#N)nn1 ZINC000599160921 409758108 /nfs/dbraw/zinc/75/81/08/409758108.db2.gz LRNFYNLYQBIWGH-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1ccc(C#N)nn1 ZINC000599160922 412255539 /nfs/dbraw/zinc/25/55/39/412255539.db2.gz LRNFYNLYQBIWGH-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1ccc(C#N)nn1 ZINC000599160922 412255536 /nfs/dbraw/zinc/25/55/36/412255536.db2.gz LRNFYNLYQBIWGH-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1ccc(C#N)c(N)n1 ZINC000599161295 412256872 /nfs/dbraw/zinc/25/68/72/412256872.db2.gz NZHVJJJSXLJMML-JTQLQIEISA-N 1 2 247.302 0.278 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccc(C#N)c(N)n1 ZINC000599161295 412256871 /nfs/dbraw/zinc/25/68/71/412256871.db2.gz NZHVJJJSXLJMML-JTQLQIEISA-N 1 2 247.302 0.278 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1ccc(C#N)c(N)n1 ZINC000599161296 412255595 /nfs/dbraw/zinc/25/55/95/412255595.db2.gz NZHVJJJSXLJMML-SNVBAGLBSA-N 1 2 247.302 0.278 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1ccc(C#N)c(N)n1 ZINC000599161296 412255592 /nfs/dbraw/zinc/25/55/92/412255592.db2.gz NZHVJJJSXLJMML-SNVBAGLBSA-N 1 2 247.302 0.278 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1cc(C#N)cnn1 ZINC000599161335 409757729 /nfs/dbraw/zinc/75/77/29/409757729.db2.gz OTTSSFSCOWSUGP-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1cc(C#N)cnn1 ZINC000599161335 409757724 /nfs/dbraw/zinc/75/77/24/409757724.db2.gz OTTSSFSCOWSUGP-JTQLQIEISA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1cc(C#N)cnn1 ZINC000599161336 412256680 /nfs/dbraw/zinc/25/66/80/412256680.db2.gz OTTSSFSCOWSUGP-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1cc(C#N)cnn1 ZINC000599161336 412256677 /nfs/dbraw/zinc/25/66/77/412256677.db2.gz OTTSSFSCOWSUGP-SNVBAGLBSA-N 1 2 233.275 0.091 20 30 BBEDLO C[N@H+]1CCOC[C@H]1CNc1ccnc(C#N)n1 ZINC000599161801 349108882 /nfs/dbraw/zinc/10/88/82/349108882.db2.gz WBFVTUOWXQXYHG-SECBINFHSA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@@H+]1CCOC[C@H]1CNc1ccnc(C#N)n1 ZINC000599161801 349108880 /nfs/dbraw/zinc/10/88/80/349108880.db2.gz WBFVTUOWXQXYHG-SECBINFHSA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@H+]1CCOC[C@@H]1CNc1ccnc(C#N)n1 ZINC000599161802 349109118 /nfs/dbraw/zinc/10/91/18/349109118.db2.gz WBFVTUOWXQXYHG-VIFPVBQESA-N 1 2 233.275 -0.487 20 30 BBEDLO C[N@@H+]1CCOC[C@@H]1CNc1ccnc(C#N)n1 ZINC000599161802 349109117 /nfs/dbraw/zinc/10/91/17/349109117.db2.gz WBFVTUOWXQXYHG-VIFPVBQESA-N 1 2 233.275 -0.487 20 30 BBEDLO 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C[C@H](C#N)CNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000602289059 349495344 /nfs/dbraw/zinc/49/53/44/349495344.db2.gz ZQSMYKAJLBTLMS-NXEZZACHSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@H](C#N)CNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000602289059 349495340 /nfs/dbraw/zinc/49/53/40/349495340.db2.gz ZQSMYKAJLBTLMS-NXEZZACHSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@@H](C#N)CNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000602289061 349495289 /nfs/dbraw/zinc/49/52/89/349495289.db2.gz ZQSMYKAJLBTLMS-UWVGGRQHSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@@H](C#N)CNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000602289061 349495287 /nfs/dbraw/zinc/49/52/87/349495287.db2.gz ZQSMYKAJLBTLMS-UWVGGRQHSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@@H](C#N)CNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000602289062 349495228 /nfs/dbraw/zinc/49/52/28/349495228.db2.gz ZQSMYKAJLBTLMS-VHSXEESVSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@@H](C#N)CNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000602289062 349495225 /nfs/dbraw/zinc/49/52/25/349495225.db2.gz ZQSMYKAJLBTLMS-VHSXEESVSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@H](C#N)CNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000602289064 349495470 /nfs/dbraw/zinc/49/54/70/349495470.db2.gz ZQSMYKAJLBTLMS-ZJUUUORDSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[C@H](C#N)CNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000602289064 349495469 /nfs/dbraw/zinc/49/54/69/349495469.db2.gz ZQSMYKAJLBTLMS-ZJUUUORDSA-N 1 2 240.307 -0.224 20 30 BBEDLO C[N@@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602442815 369789891 /nfs/dbraw/zinc/78/98/91/369789891.db2.gz XTEMIRXFGPCJMM-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO C[N@H+](CC(N)=O)Cc1cccc(C#N)n1 ZINC000602442815 369789890 /nfs/dbraw/zinc/78/98/90/369789890.db2.gz XTEMIRXFGPCJMM-UHFFFAOYSA-N 1 2 204.233 -0.130 20 30 BBEDLO N#Cc1cccc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)n1 ZINC000602476940 369793222 /nfs/dbraw/zinc/79/32/22/369793222.db2.gz ZZGFYVZSHYQZMD-PHIMTYICSA-N 1 2 219.244 -0.509 20 30 BBEDLO N#Cc1cccc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)n1 ZINC000602476940 369793220 /nfs/dbraw/zinc/79/32/20/369793220.db2.gz ZZGFYVZSHYQZMD-PHIMTYICSA-N 1 2 219.244 -0.509 20 30 BBEDLO C[C@H](CC#N)N(C)C(=O)CN1CC[NH2+]CC1=O ZINC000602592651 349615643 /nfs/dbraw/zinc/61/56/43/349615643.db2.gz JJQJNJUOTRDQIJ-SECBINFHSA-N 1 2 238.291 -0.821 20 30 BBEDLO C[C@@H](CC#N)N(C)C(=O)CN1CC[NH2+]CC1=O ZINC000602592652 349615572 /nfs/dbraw/zinc/61/55/72/349615572.db2.gz JJQJNJUOTRDQIJ-VIFPVBQESA-N 1 2 238.291 -0.821 20 30 BBEDLO N#Cc1cccc(C[NH+]2C[C@H](O)[C@@H](O)C2)n1 ZINC000602722048 371832290 /nfs/dbraw/zinc/83/22/90/371832290.db2.gz ZZGFYVZSHYQZMD-QWRGUYRKSA-N 1 2 219.244 -0.509 20 30 BBEDLO N#CCC1(C[N@H+]2CCO[C@@H](C(N)=O)C2)CC1 ZINC000602767090 349723142 /nfs/dbraw/zinc/72/31/42/349723142.db2.gz VRCHHTCXJHAEHZ-SECBINFHSA-N 1 2 223.276 -0.134 20 30 BBEDLO N#CCC1(C[N@@H+]2CCO[C@@H](C(N)=O)C2)CC1 ZINC000602767090 349723138 /nfs/dbraw/zinc/72/31/38/349723138.db2.gz VRCHHTCXJHAEHZ-SECBINFHSA-N 1 2 223.276 -0.134 20 30 BBEDLO N#CCC1(C[N@H+]2CCO[C@H](C(N)=O)C2)CC1 ZINC000602767092 349722903 /nfs/dbraw/zinc/72/29/03/349722903.db2.gz 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/nfs/dbraw/zinc/73/64/46/349736446.db2.gz BIWHGBZIPJXTRD-VIFPVBQESA-N 1 2 248.286 -0.084 20 30 BBEDLO CNC(=O)C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602850485 349785824 /nfs/dbraw/zinc/78/58/24/349785824.db2.gz PUPXXZIFZQWSMZ-AOOOYVTPSA-N 1 2 224.308 -0.349 20 30 BBEDLO CNC(=O)C[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602850485 349785822 /nfs/dbraw/zinc/78/58/22/349785822.db2.gz PUPXXZIFZQWSMZ-AOOOYVTPSA-N 1 2 224.308 -0.349 20 30 BBEDLO CNC(=O)C[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602850487 349785430 /nfs/dbraw/zinc/78/54/30/349785430.db2.gz PUPXXZIFZQWSMZ-NXEZZACHSA-N 1 2 224.308 -0.349 20 30 BBEDLO CNC(=O)C[NH+]1C[C@H](C)N(CC#N)[C@@H](C)C1 ZINC000602850491 349785800 /nfs/dbraw/zinc/78/58/00/349785800.db2.gz PUPXXZIFZQWSMZ-UWVGGRQHSA-N 1 2 224.308 -0.349 20 30 BBEDLO C[C@@H](C(N)=O)[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855473 349788023 /nfs/dbraw/zinc/78/80/23/349788023.db2.gz UZXFETHBBUYWSN-AEJSXWLSSA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@@H](C(N)=O)[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855473 349788022 /nfs/dbraw/zinc/78/80/22/349788022.db2.gz UZXFETHBBUYWSN-AEJSXWLSSA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@H](C(N)=O)[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855474 349787890 /nfs/dbraw/zinc/78/78/90/349787890.db2.gz UZXFETHBBUYWSN-KXUCPTDWSA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@H](C(N)=O)[N@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855474 349787887 /nfs/dbraw/zinc/78/78/87/349787887.db2.gz UZXFETHBBUYWSN-KXUCPTDWSA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@H](C(N)=O)[NH+]1C[C@H](C)N(CC#N)[C@@H](C)C1 ZINC000602855475 349787679 /nfs/dbraw/zinc/78/76/79/349787679.db2.gz UZXFETHBBUYWSN-LPEHRKFASA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@H](C(N)=O)[NH+]1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000602855476 349787824 /nfs/dbraw/zinc/78/78/24/349787824.db2.gz UZXFETHBBUYWSN-OPRDCNLKSA-N 1 2 224.308 -0.222 20 30 BBEDLO C[C@H](CC#N)[NH2+]CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000602860576 349771871 /nfs/dbraw/zinc/77/18/71/349771871.db2.gz DMBAWMVOZSZSSM-BDAKNGLRSA-N 1 2 240.307 -0.529 20 30 BBEDLO C[C@@H](NC(=O)C[NH2+][C@@H](C)CC#N)C(=O)N(C)C ZINC000602860577 349771734 /nfs/dbraw/zinc/77/17/34/349771734.db2.gz DMBAWMVOZSZSSM-DTWKUNHWSA-N 1 2 240.307 -0.529 20 30 BBEDLO C[C@@H](CC#N)[NH2+]CC(=O)N[C@@H](C)C(=O)N(C)C ZINC000602860578 349771526 /nfs/dbraw/zinc/77/15/26/349771526.db2.gz DMBAWMVOZSZSSM-IUCAKERBSA-N 1 2 240.307 -0.529 20 30 BBEDLO C[C@H](CC#N)[NH2+]CC(=O)N[C@H](C)C(=O)N(C)C ZINC000602860579 349771695 /nfs/dbraw/zinc/77/16/95/349771695.db2.gz DMBAWMVOZSZSSM-RKDXNWHRSA-N 1 2 240.307 -0.529 20 30 BBEDLO CCNC(=O)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602861621 349772864 /nfs/dbraw/zinc/77/28/64/349772864.db2.gz GSLNQTKPGDIRLR-SSDOTTSWSA-N 1 2 212.253 -0.276 20 30 BBEDLO CCNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602861624 349772697 /nfs/dbraw/zinc/77/26/97/349772697.db2.gz GSLNQTKPGDIRLR-ZETCQYMHSA-N 1 2 212.253 -0.276 20 30 BBEDLO C[C@H](CC#N)[NH2+]CC(=O)NC(=O)NC1CC1 ZINC000602863309 349782620 /nfs/dbraw/zinc/78/26/20/349782620.db2.gz MZXYGVNHGPREHC-SSDOTTSWSA-N 1 2 224.264 -0.134 20 30 BBEDLO C[C@@H](CC#N)[NH2+]CC(=O)NC(=O)NC1CC1 ZINC000602863310 349782788 /nfs/dbraw/zinc/78/27/88/349782788.db2.gz MZXYGVNHGPREHC-ZETCQYMHSA-N 1 2 224.264 -0.134 20 30 BBEDLO COC(=O)CCNC(=O)C[NH2+][C@H](C)CC#N ZINC000602864466 349797152 /nfs/dbraw/zinc/79/71/52/349797152.db2.gz RLEBPYCSTIJUFX-MRVPVSSYSA-N 1 2 227.264 -0.443 20 30 BBEDLO COC(=O)CCNC(=O)C[NH2+][C@@H](C)CC#N ZINC000602864468 349797135 /nfs/dbraw/zinc/79/71/35/349797135.db2.gz RLEBPYCSTIJUFX-QMMMGPOBSA-N 1 2 227.264 -0.443 20 30 BBEDLO C=CCNC(=O)NC(=O)C[NH2+][C@H](C)CC#N ZINC000602865526 349797844 /nfs/dbraw/zinc/79/78/44/349797844.db2.gz WDECMRVKSQAMHD-MRVPVSSYSA-N 1 2 224.264 -0.110 20 30 BBEDLO C=CCNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N ZINC000602865530 349797699 /nfs/dbraw/zinc/79/76/99/349797699.db2.gz WDECMRVKSQAMHD-QMMMGPOBSA-N 1 2 224.264 -0.110 20 30 BBEDLO CCOC(=O)CN(C)C(=O)C[NH2+][C@H](C)CC#N ZINC000602865826 349798197 /nfs/dbraw/zinc/79/81/97/349798197.db2.gz ZNDRBBIRTFJZMD-SECBINFHSA-N 1 2 241.291 -0.100 20 30 BBEDLO CCOC(=O)CN(C)C(=O)C[NH2+][C@@H](C)CC#N ZINC000602865827 349798126 /nfs/dbraw/zinc/79/81/26/349798126.db2.gz ZNDRBBIRTFJZMD-VIFPVBQESA-N 1 2 241.291 -0.100 20 30 BBEDLO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602865982 349797739 /nfs/dbraw/zinc/79/77/39/349797739.db2.gz XTJKBVBEHYHZLC-BQBZGAKWSA-N 1 2 212.253 -0.278 20 30 BBEDLO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602865983 349797771 /nfs/dbraw/zinc/79/77/71/349797771.db2.gz XTJKBVBEHYHZLC-NKWVEPMBSA-N 1 2 212.253 -0.278 20 30 BBEDLO CNC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602865984 349798186 /nfs/dbraw/zinc/79/81/86/349798186.db2.gz XTJKBVBEHYHZLC-RNFRBKRXSA-N 1 2 212.253 -0.278 20 30 BBEDLO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602865985 349798114 /nfs/dbraw/zinc/79/81/14/349798114.db2.gz XTJKBVBEHYHZLC-RQJHMYQMSA-N 1 2 212.253 -0.278 20 30 BBEDLO COC(=O)CNC(=O)[C@@H](C)[NH2+][C@H](C)CC#N ZINC000602866953 349799130 /nfs/dbraw/zinc/79/91/30/349799130.db2.gz ALHGZOAGLTYYDY-HTQZYQBOSA-N 1 2 227.264 -0.444 20 30 BBEDLO COC(=O)CNC(=O)[C@@H](C)[NH2+][C@@H](C)CC#N ZINC000602866954 349799065 /nfs/dbraw/zinc/79/90/65/349799065.db2.gz ALHGZOAGLTYYDY-JGVFFNPUSA-N 1 2 227.264 -0.444 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[NH2+][C@H](C)CC#N ZINC000602866955 349799079 /nfs/dbraw/zinc/79/90/79/349799079.db2.gz ALHGZOAGLTYYDY-SFYZADRCSA-N 1 2 227.264 -0.444 20 30 BBEDLO COC(=O)CNC(=O)[C@H](C)[NH2+][C@@H](C)CC#N ZINC000602866956 349799034 /nfs/dbraw/zinc/79/90/34/349799034.db2.gz ALHGZOAGLTYYDY-YUMQZZPRSA-N 1 2 227.264 -0.444 20 30 BBEDLO CO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+][C@H](C)CC#N ZINC000602870063 349800713 /nfs/dbraw/zinc/80/07/13/349800713.db2.gz KKYNHLVGRMXFRG-HRDYMLBCSA-N 1 2 232.305 -0.310 20 30 BBEDLO CO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+][C@@H](C)CC#N ZINC000602870067 349800954 /nfs/dbraw/zinc/80/09/54/349800954.db2.gz 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C=C[C@@H](O)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000614703092 363933330 /nfs/dbraw/zinc/93/33/30/363933330.db2.gz PMVPQLNLBGARTI-WCBMZHEXSA-N 1 2 221.260 -0.139 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@H]1CCc2c[nH+]cn2C1 ZINC000614703093 363932912 /nfs/dbraw/zinc/93/29/12/363932912.db2.gz PMVPQLNLBGARTI-WPRPVWTQSA-N 1 2 221.260 -0.139 20 30 BBEDLO C=C[C@@](C)(O)C(=O)NCc1c[nH+]c(C)nc1N ZINC000614739952 411852283 /nfs/dbraw/zinc/85/22/83/411852283.db2.gz WQYRKWMRRKBHBI-LLVKDONJSA-N 1 2 236.275 -0.080 20 30 BBEDLO C=C[C@](C)(O)C(=O)NCc1c[nH+]c(C)nc1N ZINC000614739953 411853244 /nfs/dbraw/zinc/85/32/44/411853244.db2.gz WQYRKWMRRKBHBI-NSHDSACASA-N 1 2 236.275 -0.080 20 30 BBEDLO C=C[C@@H](O)C(=O)NCc1c[nH+]c(C)nc1N ZINC000614742275 411850919 /nfs/dbraw/zinc/85/09/19/411850919.db2.gz UOMBFKJVDSCTSJ-MRVPVSSYSA-N 1 2 222.248 -0.470 20 30 BBEDLO C=C[C@H](O)C(=O)NCc1c[nH+]c(C)nc1N ZINC000614742276 411851151 /nfs/dbraw/zinc/85/11/51/411851151.db2.gz UOMBFKJVDSCTSJ-QMMMGPOBSA-N 1 2 222.248 -0.470 20 30 BBEDLO C=C[C@@H](O)C(=O)N1CCn2c[nH+]cc2C1 ZINC000615039156 364407302 /nfs/dbraw/zinc/40/73/02/364407302.db2.gz GDHKUWVBULHAIR-SECBINFHSA-N 1 2 207.233 -0.228 20 30 BBEDLO C=C[C@H](O)C(=O)N1CCn2c[nH+]cc2C1 ZINC000615039157 364407418 /nfs/dbraw/zinc/40/74/18/364407418.db2.gz GDHKUWVBULHAIR-VIFPVBQESA-N 1 2 207.233 -0.228 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000615861422 368557806 /nfs/dbraw/zinc/55/78/06/368557806.db2.gz ZUIRDBIGVBOEPA-AXFHLTTASA-N 1 2 240.303 -0.487 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000615861422 368557800 /nfs/dbraw/zinc/55/78/00/368557800.db2.gz ZUIRDBIGVBOEPA-AXFHLTTASA-N 1 2 240.303 -0.487 20 30 BBEDLO C=C[C@@H](O)C(=O)NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000615861423 368558253 /nfs/dbraw/zinc/55/82/53/368558253.db2.gz ZUIRDBIGVBOEPA-OUAUKWLOSA-N 1 2 240.303 -0.487 20 30 BBEDLO C=C[C@@H](O)C(=O)NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000615861423 368558250 /nfs/dbraw/zinc/55/82/50/368558250.db2.gz ZUIRDBIGVBOEPA-OUAUKWLOSA-N 1 2 240.303 -0.487 20 30 BBEDLO COCC#CC[NH+]1CCN(CC(=O)OC)CC1 ZINC000616113206 368959289 /nfs/dbraw/zinc/95/92/89/368959289.db2.gz FRIVAQQRJFLXKB-UHFFFAOYSA-N 1 2 240.303 -0.573 20 30 BBEDLO C=C[C@@H](O)C(=O)NCCc1cn(C)c[nH+]1 ZINC000616207940 348139652 /nfs/dbraw/zinc/13/96/52/348139652.db2.gz PSIFNHBHSWDJFO-SECBINFHSA-N 1 2 209.249 -0.374 20 30 BBEDLO C=C[C@H](O)C(=O)NCCc1cn(C)c[nH+]1 ZINC000616207942 348139408 /nfs/dbraw/zinc/13/94/08/348139408.db2.gz PSIFNHBHSWDJFO-VIFPVBQESA-N 1 2 209.249 -0.374 20 30 BBEDLO C=C[C@H](O)C(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000616286322 347529161 /nfs/dbraw/zinc/52/91/61/347529161.db2.gz CBECMFCSAMTGLG-JTQLQIEISA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C[C@@H](O)C(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000616286323 347529092 /nfs/dbraw/zinc/52/90/92/347529092.db2.gz CBECMFCSAMTGLG-SNVBAGLBSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000617723873 356301454 /nfs/dbraw/zinc/30/14/54/356301454.db2.gz SOIUFGCCRYMRRH-AXFHLTTASA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000617723873 356301452 /nfs/dbraw/zinc/30/14/52/356301452.db2.gz SOIUFGCCRYMRRH-AXFHLTTASA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000617723874 356301074 /nfs/dbraw/zinc/30/10/74/356301074.db2.gz SOIUFGCCRYMRRH-DCAQKATOSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000617723874 356301071 /nfs/dbraw/zinc/30/10/71/356301071.db2.gz SOIUFGCCRYMRRH-DCAQKATOSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000617723875 356301386 /nfs/dbraw/zinc/30/13/86/356301386.db2.gz SOIUFGCCRYMRRH-MXWKQRLJSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000617723875 356301381 /nfs/dbraw/zinc/30/13/81/356301381.db2.gz SOIUFGCCRYMRRH-MXWKQRLJSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000617723876 356301268 /nfs/dbraw/zinc/30/12/68/356301268.db2.gz SOIUFGCCRYMRRH-VWYCJHECSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](O)C(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000617723876 356301264 /nfs/dbraw/zinc/30/12/64/356301264.db2.gz SOIUFGCCRYMRRH-VWYCJHECSA-N 1 2 242.319 -0.241 20 30 BBEDLO C=C[C@H](C(=O)OC)N(C)CC[NH+]1CCOCC1 ZINC000619717135 369547734 /nfs/dbraw/zinc/54/77/34/369547734.db2.gz AHKFDZFVPRKYOJ-LLVKDONJSA-N 1 2 242.319 -0.022 20 30 BBEDLO C=C[C@@H](C(=O)OC)N(C)CC[NH+]1CCOCC1 ZINC000619717136 369546171 /nfs/dbraw/zinc/54/61/71/369546171.db2.gz AHKFDZFVPRKYOJ-NSHDSACASA-N 1 2 242.319 -0.022 20 30 BBEDLO C=C[C@H](C(=O)OC)[NH+]1CCC(NC(N)=O)CC1 ZINC000619718121 369547654 /nfs/dbraw/zinc/54/76/54/369547654.db2.gz AYHCMNMJPJKGJA-SECBINFHSA-N 1 2 241.291 -0.153 20 30 BBEDLO C=C[C@@H](C(=O)OC)[NH+]1CCC(NC(N)=O)CC1 ZINC000619718122 369547565 /nfs/dbraw/zinc/54/75/65/369547565.db2.gz AYHCMNMJPJKGJA-VIFPVBQESA-N 1 2 241.291 -0.153 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000619718194 369549093 /nfs/dbraw/zinc/54/90/93/369549093.db2.gz DMDDRSDTMGGQSL-HRDYMLBCSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@H](O)C1 ZINC000619718194 369549089 /nfs/dbraw/zinc/54/90/89/369549089.db2.gz DMDDRSDTMGGQSL-HRDYMLBCSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000619718197 369548975 /nfs/dbraw/zinc/54/89/75/369548975.db2.gz DMDDRSDTMGGQSL-YIZRAAEISA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@H](O)C1 ZINC000619718197 369548971 /nfs/dbraw/zinc/54/89/71/369548971.db2.gz DMDDRSDTMGGQSL-YIZRAAEISA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CC(C)(CO)CO ZINC000619719141 369548936 /nfs/dbraw/zinc/54/89/36/369548936.db2.gz XKBROBBATSOSLW-SECBINFHSA-N 1 2 231.292 -0.363 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+](C)CC(C)(CO)CO ZINC000619719141 369548931 /nfs/dbraw/zinc/54/89/31/369548931.db2.gz XKBROBBATSOSLW-SECBINFHSA-N 1 2 231.292 -0.363 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CC(C)(CO)CO ZINC000619719145 369548356 /nfs/dbraw/zinc/54/83/56/369548356.db2.gz XKBROBBATSOSLW-VIFPVBQESA-N 1 2 231.292 -0.363 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CC(C)(CO)CO ZINC000619719145 369548350 /nfs/dbraw/zinc/54/83/50/369548350.db2.gz XKBROBBATSOSLW-VIFPVBQESA-N 1 2 231.292 -0.363 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@H]1CO ZINC000619721436 363934412 /nfs/dbraw/zinc/93/44/12/363934412.db2.gz OKVHSCSWBWDATP-DJLDLDEBSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000619721436 363934409 /nfs/dbraw/zinc/93/44/09/363934409.db2.gz OKVHSCSWBWDATP-DJLDLDEBSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@H](O)C[C@H]1CO ZINC000619721437 363934261 /nfs/dbraw/zinc/93/42/61/363934261.db2.gz OKVHSCSWBWDATP-YIZRAAEISA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@H](O)C[C@H]1CO ZINC000619721437 363934257 /nfs/dbraw/zinc/93/42/57/363934257.db2.gz OKVHSCSWBWDATP-YIZRAAEISA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000619721494 363934361 /nfs/dbraw/zinc/93/43/61/363934361.db2.gz OKVHSCSWBWDATP-CIUDSAMLSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000619721494 363934357 /nfs/dbraw/zinc/93/43/57/363934357.db2.gz OKVHSCSWBWDATP-CIUDSAMLSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000619721495 363934317 /nfs/dbraw/zinc/93/43/17/363934317.db2.gz OKVHSCSWBWDATP-XHNCKOQMSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H](O)C[C@H]1CO ZINC000619721495 363934313 /nfs/dbraw/zinc/93/43/13/363934313.db2.gz OKVHSCSWBWDATP-XHNCKOQMSA-N 1 2 215.249 -0.859 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@]2(CNC(=O)C2)C1 ZINC000619722375 369554701 /nfs/dbraw/zinc/55/47/01/369554701.db2.gz QMUUTVDHKBAOCH-BXKDBHETSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@]2(CNC(=O)C2)C1 ZINC000619722375 369554695 /nfs/dbraw/zinc/55/46/95/369554695.db2.gz QMUUTVDHKBAOCH-BXKDBHETSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000619722376 369554438 /nfs/dbraw/zinc/55/44/38/369554438.db2.gz QMUUTVDHKBAOCH-CABZTGNLSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000619722376 369554434 /nfs/dbraw/zinc/55/44/34/369554434.db2.gz QMUUTVDHKBAOCH-CABZTGNLSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@]2(CNC(=O)C2)C1 ZINC000619722377 369553823 /nfs/dbraw/zinc/55/38/23/369553823.db2.gz QMUUTVDHKBAOCH-JOYOIKCWSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@]2(CNC(=O)C2)C1 ZINC000619722377 369553818 /nfs/dbraw/zinc/55/38/18/369553818.db2.gz QMUUTVDHKBAOCH-JOYOIKCWSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000619722378 369553028 /nfs/dbraw/zinc/55/30/28/369553028.db2.gz QMUUTVDHKBAOCH-SKDRFNHKSA-N 1 2 238.287 -0.074 20 30 BBEDLO 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CC#CC[NH2+]Cc1cn([C@H](CC)C(N)=O)nn1 ZINC000641020414 362134530 /nfs/dbraw/zinc/13/45/30/362134530.db2.gz BDPHOGXSXGOMSC-SNVBAGLBSA-N 1 2 235.291 -0.173 20 30 BBEDLO CC#CC[NH2+]Cc1cn(CCn2cncn2)nn1 ZINC000641025769 362142788 /nfs/dbraw/zinc/14/27/88/362142788.db2.gz IQFYTWYNZOWZSN-UHFFFAOYSA-N 1 2 245.290 -0.317 20 30 BBEDLO C=CCOCCn1cc(C[N@@H+](C)CCO)nn1 ZINC000641029849 362142780 /nfs/dbraw/zinc/14/27/80/362142780.db2.gz KUCDJCLNMWBGAA-UHFFFAOYSA-N 1 2 240.307 -0.095 20 30 BBEDLO C=CCOCCn1cc(C[N@H+](C)CCO)nn1 ZINC000641029849 362142777 /nfs/dbraw/zinc/14/27/77/362142777.db2.gz KUCDJCLNMWBGAA-UHFFFAOYSA-N 1 2 240.307 -0.095 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@H]2CCNC2=O)nn1 ZINC000641046229 362154821 /nfs/dbraw/zinc/15/48/21/362154821.db2.gz RQRGZDAQRFJILY-JTQLQIEISA-N 1 2 233.275 -0.548 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCNC2=O)nn1 ZINC000641046236 362154740 /nfs/dbraw/zinc/15/47/40/362154740.db2.gz RQRGZDAQRFJILY-SNVBAGLBSA-N 1 2 233.275 -0.548 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCCNC2=O)nn1 ZINC000641052044 362161898 /nfs/dbraw/zinc/16/18/98/362161898.db2.gz POAZOAINEBEPED-LLVKDONJSA-N 1 2 247.302 -0.158 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@H]2CCCNC2=O)nn1 ZINC000641052048 362161693 /nfs/dbraw/zinc/16/16/93/362161693.db2.gz POAZOAINEBEPED-NSHDSACASA-N 1 2 247.302 -0.158 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2c[nH]nn2)nn1 ZINC000641056560 362165068 /nfs/dbraw/zinc/16/50/68/362165068.db2.gz LQOJSSVJHDNVBR-UHFFFAOYSA-N 1 2 231.263 -0.443 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2cn(C)nn2)nn1 ZINC000641056619 362165940 /nfs/dbraw/zinc/16/59/40/362165940.db2.gz NWIYMYUBFSUJDM-UHFFFAOYSA-N 1 2 245.290 -0.432 20 30 BBEDLO C=C(C)[C@@H](CO)n1cc(C[N@@H+](C)CCO)nn1 ZINC000641083722 362205568 /nfs/dbraw/zinc/20/55/68/362205568.db2.gz DTXAQUGEGSMATP-LLVKDONJSA-N 1 2 240.307 -0.188 20 30 BBEDLO C=C(C)[C@@H](CO)n1cc(C[N@H+](C)CCO)nn1 ZINC000641083722 362205561 /nfs/dbraw/zinc/20/55/61/362205561.db2.gz DTXAQUGEGSMATP-LLVKDONJSA-N 1 2 240.307 -0.188 20 30 BBEDLO C=C(C)[C@H](CO)n1cc(C[N@@H+](C)CCO)nn1 ZINC000641083723 362204733 /nfs/dbraw/zinc/20/47/33/362204733.db2.gz DTXAQUGEGSMATP-NSHDSACASA-N 1 2 240.307 -0.188 20 30 BBEDLO C=C(C)[C@H](CO)n1cc(C[N@H+](C)CCO)nn1 ZINC000641083723 362204726 /nfs/dbraw/zinc/20/47/26/362204726.db2.gz DTXAQUGEGSMATP-NSHDSACASA-N 1 2 240.307 -0.188 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2nnc(C)[nH]2)nn1 ZINC000641166015 362248926 /nfs/dbraw/zinc/24/89/26/362248926.db2.gz HTNMJACKXFNKJF-UHFFFAOYSA-N 1 2 245.290 -0.134 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2n[nH]c(C)n2)nn1 ZINC000641166015 362248922 /nfs/dbraw/zinc/24/89/22/362248922.db2.gz HTNMJACKXFNKJF-UHFFFAOYSA-N 1 2 245.290 -0.134 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2cnnn2C)nn1 ZINC000641169805 362251243 /nfs/dbraw/zinc/25/12/43/362251243.db2.gz QKRLKYBXKYEHIA-UHFFFAOYSA-N 1 2 245.290 -0.432 20 30 BBEDLO CC#CC[NH2+]Cc1cn(C[C@@H](C)O)nn1 ZINC000641189032 362264434 /nfs/dbraw/zinc/26/44/34/362264434.db2.gz DFRQJTKIZFQKNJ-SECBINFHSA-N 1 2 208.265 -0.228 20 30 BBEDLO CC#CC[NH2+]Cc1cn(C[C@H](C)O)nn1 ZINC000641213682 362276153 /nfs/dbraw/zinc/27/61/53/362276153.db2.gz DFRQJTKIZFQKNJ-VIFPVBQESA-N 1 2 208.265 -0.228 20 30 BBEDLO C=C[C@H](CO)NS(=O)(=O)CCn1cc[nH+]c1 ZINC000641617772 362552046 /nfs/dbraw/zinc/55/20/46/362552046.db2.gz AQWNNHPNXUPLGA-SECBINFHSA-N 1 2 245.304 -0.651 20 30 BBEDLO COCC#CC[N@@H+](C)[C@@H](COC)C(N)=O ZINC000645176057 386842390 /nfs/dbraw/zinc/84/23/90/386842390.db2.gz JQOUQYPSFCIRLK-VIFPVBQESA-N 1 2 214.265 -0.932 20 30 BBEDLO COCC#CC[N@H+](C)[C@@H](COC)C(N)=O ZINC000645176057 386842383 /nfs/dbraw/zinc/84/23/83/386842383.db2.gz JQOUQYPSFCIRLK-VIFPVBQESA-N 1 2 214.265 -0.932 20 30 BBEDLO CC#CC[N@@H+](C)CC(=O)Nc1ccon1 ZINC000645262330 538882705 /nfs/dbraw/zinc/88/27/05/538882705.db2.gz UXOOOPOFBAJIPD-UHFFFAOYSA-N 1 2 207.233 0.568 20 30 BBEDLO CC#CC[N@H+](C)CC(=O)Nc1ccon1 ZINC000645262330 538882702 /nfs/dbraw/zinc/88/27/02/538882702.db2.gz UXOOOPOFBAJIPD-UHFFFAOYSA-N 1 2 207.233 0.568 20 30 BBEDLO CC#CC[C@@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000645406102 490094940 /nfs/dbraw/zinc/09/49/40/490094940.db2.gz RCLHUQRZSKKZGC-JTQLQIEISA-N 1 2 249.318 0.432 20 30 BBEDLO CC#CC[C@@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000645406102 490094937 /nfs/dbraw/zinc/09/49/37/490094937.db2.gz RCLHUQRZSKKZGC-JTQLQIEISA-N 1 2 249.318 0.432 20 30 BBEDLO CC#CC[C@H](CO)Nc1nc(C)[nH+]c(N(C)C)n1 ZINC000645406103 490095048 /nfs/dbraw/zinc/09/50/48/490095048.db2.gz RCLHUQRZSKKZGC-SNVBAGLBSA-N 1 2 249.318 0.432 20 30 BBEDLO CC#CC[C@H](CO)Nc1nc(N(C)C)nc(C)[nH+]1 ZINC000645406103 490095046 /nfs/dbraw/zinc/09/50/46/490095046.db2.gz RCLHUQRZSKKZGC-SNVBAGLBSA-N 1 2 249.318 0.432 20 30 BBEDLO O=C(CCCn1cc[nH+]c1)NCC#CCO ZINC000646128390 388150388 /nfs/dbraw/zinc/15/03/88/388150388.db2.gz KNGICOVDXRAFPL-UHFFFAOYSA-N 1 2 221.260 -0.225 20 30 BBEDLO C=C[C@H](O)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000646558006 388382170 /nfs/dbraw/zinc/38/21/70/388382170.db2.gz CUNFIQLCFNSKBE-JTQLQIEISA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C[C@@H](O)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000646558007 388382142 /nfs/dbraw/zinc/38/21/42/388382142.db2.gz CUNFIQLCFNSKBE-SNVBAGLBSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C[C@@H](O)C(=O)NCCCn1cc[nH+]c1 ZINC000646577473 388388593 /nfs/dbraw/zinc/38/85/93/388388593.db2.gz HMIZIQJIPIPABW-SECBINFHSA-N 1 2 209.249 -0.064 20 30 BBEDLO C=C[C@H](O)C(=O)NCCCn1cc[nH+]c1 ZINC000646577474 388388771 /nfs/dbraw/zinc/38/87/71/388388771.db2.gz HMIZIQJIPIPABW-VIFPVBQESA-N 1 2 209.249 -0.064 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000646679142 388414168 /nfs/dbraw/zinc/41/41/68/388414168.db2.gz XIRQAIUVDZENKC-NXEZZACHSA-N 1 2 228.292 -0.630 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000646679143 388414674 /nfs/dbraw/zinc/41/46/74/388414674.db2.gz XIRQAIUVDZENKC-UWVGGRQHSA-N 1 2 228.292 -0.630 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000646679144 388414505 /nfs/dbraw/zinc/41/45/05/388414505.db2.gz XIRQAIUVDZENKC-VHSXEESVSA-N 1 2 228.292 -0.630 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000646679145 388414389 /nfs/dbraw/zinc/41/43/89/388414389.db2.gz XIRQAIUVDZENKC-ZJUUUORDSA-N 1 2 228.292 -0.630 20 30 BBEDLO C=C[C@H](O)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000646795502 388507190 /nfs/dbraw/zinc/50/71/90/388507190.db2.gz NNTJURDIPJOMOI-JTQLQIEISA-N 1 2 228.292 -0.676 20 30 BBEDLO C=C[C@@H](O)C(=O)N(C)CC[NH+]1CCOCC1 ZINC000646795503 388506930 /nfs/dbraw/zinc/50/69/30/388506930.db2.gz NNTJURDIPJOMOI-SNVBAGLBSA-N 1 2 228.292 -0.676 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@H](C)C[NH+]1CCN(C)CC1 ZINC000646803070 388520232 /nfs/dbraw/zinc/52/02/32/388520232.db2.gz IXNZSDXUJCVVMC-GHMZBOCLSA-N 1 2 241.335 -0.715 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@H](C)C[NH+]1CCN(C)CC1 ZINC000646803071 388520010 /nfs/dbraw/zinc/52/00/10/388520010.db2.gz IXNZSDXUJCVVMC-MNOVXSKESA-N 1 2 241.335 -0.715 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000646803072 388519858 /nfs/dbraw/zinc/51/98/58/388519858.db2.gz IXNZSDXUJCVVMC-QWRGUYRKSA-N 1 2 241.335 -0.715 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000646803073 388519995 /nfs/dbraw/zinc/51/99/95/388519995.db2.gz IXNZSDXUJCVVMC-WDEREUQCSA-N 1 2 241.335 -0.715 20 30 BBEDLO C=CCNC(=O)C[NH2+]Cc1cncnc1OC ZINC000647199750 384875786 /nfs/dbraw/zinc/87/57/86/384875786.db2.gz OQDONKJHWDLDFB-UHFFFAOYSA-N 1 2 236.275 -0.123 20 30 BBEDLO C=CCn1cc(C(=O)N2CC[NH+](C)CC2)nn1 ZINC000648712296 387872052 /nfs/dbraw/zinc/87/20/52/387872052.db2.gz LBOIDMMIFWSCPG-UHFFFAOYSA-N 1 2 235.291 -0.148 20 30 BBEDLO CC#CC[C@@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000649183674 388896889 /nfs/dbraw/zinc/89/68/89/388896889.db2.gz XTTPMADMALKVEW-JTQLQIEISA-N 1 2 235.287 -0.147 20 30 BBEDLO CC#CC[C@H](CO)NC(=O)Cc1c[nH+]cn1C ZINC000649183675 388896904 /nfs/dbraw/zinc/89/69/04/388896904.db2.gz XTTPMADMALKVEW-SNVBAGLBSA-N 1 2 235.287 -0.147 20 30 BBEDLO CC#CC[C@@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000649187136 388898747 /nfs/dbraw/zinc/89/87/47/388898747.db2.gz KMRPAFYBXMYNET-JTQLQIEISA-N 1 2 221.260 -0.226 20 30 BBEDLO CC#CC[C@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000649187137 388898997 /nfs/dbraw/zinc/89/89/97/388898997.db2.gz KMRPAFYBXMYNET-SNVBAGLBSA-N 1 2 221.260 -0.226 20 30 BBEDLO C=C(C)[C@@H](CO)[N@H+]1CCN(CCOC)C(=O)C1 ZINC000649406371 398207121 /nfs/dbraw/zinc/20/71/21/398207121.db2.gz FJFDHIRPXWXSGU-LLVKDONJSA-N 1 2 242.319 -0.286 20 30 BBEDLO C=C(C)[C@@H](CO)[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000649406371 398207118 /nfs/dbraw/zinc/20/71/18/398207118.db2.gz FJFDHIRPXWXSGU-LLVKDONJSA-N 1 2 242.319 -0.286 20 30 BBEDLO C=C(C)[C@H](CO)[N@H+]1CCN(CCOC)C(=O)C1 ZINC000649406372 398206940 /nfs/dbraw/zinc/20/69/40/398206940.db2.gz FJFDHIRPXWXSGU-NSHDSACASA-N 1 2 242.319 -0.286 20 30 BBEDLO C=C(C)[C@H](CO)[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000649406372 398206935 /nfs/dbraw/zinc/20/69/35/398206935.db2.gz FJFDHIRPXWXSGU-NSHDSACASA-N 1 2 242.319 -0.286 20 30 BBEDLO C=CCCn1cc(C[NH+](CCO)CCO)nn1 ZINC000653543153 487962359 /nfs/dbraw/zinc/96/23/59/487962359.db2.gz FHEHVZKRWOWBRU-UHFFFAOYSA-N 1 2 240.307 -0.359 20 30 BBEDLO C=CCCn1cc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)nn1 ZINC000653563329 411422340 /nfs/dbraw/zinc/42/23/40/411422340.db2.gz HAVBTOLJVBQTPY-PHIMTYICSA-N 1 2 238.291 -0.608 20 30 BBEDLO C=CCCn1cc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)nn1 ZINC000653563329 411422337 /nfs/dbraw/zinc/42/23/37/411422337.db2.gz HAVBTOLJVBQTPY-PHIMTYICSA-N 1 2 238.291 -0.608 20 30 BBEDLO C=CCCn1cc(C[NH2+]C2(C(N)=O)CC2)nn1 ZINC000653609550 411438664 /nfs/dbraw/zinc/43/86/64/411438664.db2.gz TXIZNTHPMOYDED-UHFFFAOYSA-N 1 2 235.291 -0.038 20 30 BBEDLO CC#CC[NH+]1CCN(c2nncn2C)CC1 ZINC000653819364 411192496 /nfs/dbraw/zinc/19/24/96/411192496.db2.gz UFIUXBFVHWCNLQ-UHFFFAOYSA-N 1 2 219.292 -0.040 20 30 BBEDLO COCC#CC[NH+]1CCN(c2nncn2C)CC1 ZINC000653824006 411193864 /nfs/dbraw/zinc/19/38/64/411193864.db2.gz QDHSXVFAWKMKKD-UHFFFAOYSA-N 1 2 249.318 -0.413 20 30 BBEDLO O=C(NCC#CCO)[C@H]1CCc2[nH+]ccn2C1 ZINC000655057365 411486614 /nfs/dbraw/zinc/48/66/14/411486614.db2.gz QXDRQEGULFTPHU-JTQLQIEISA-N 1 2 233.271 -0.443 20 30 BBEDLO O=C(NCC#CCO)[C@@H]1CCc2[nH+]ccn2C1 ZINC000655057366 411486472 /nfs/dbraw/zinc/48/64/72/411486472.db2.gz QXDRQEGULFTPHU-SNVBAGLBSA-N 1 2 233.271 -0.443 20 30 BBEDLO O=C(Cc1cn2c([nH+]1)CCCC2)NCC#CCO ZINC000655057614 411487751 /nfs/dbraw/zinc/48/77/51/411487751.db2.gz RFEVIJKGIJHHMW-UHFFFAOYSA-N 1 2 247.298 -0.126 20 30 BBEDLO CC#CC[NH2+]Cc1cn(CC(=O)NCC)nn1 ZINC000656443767 411251991 /nfs/dbraw/zinc/25/19/91/411251991.db2.gz BPQLJRRXOYZHIY-UHFFFAOYSA-N 1 2 235.291 -0.473 20 30 BBEDLO CC#CC[NH2+]Cc1cn(Cc2ncon2)nn1 ZINC000656445304 411253416 /nfs/dbraw/zinc/25/34/16/411253416.db2.gz ALZRSIMFFFZEBR-UHFFFAOYSA-N 1 2 232.247 -0.178 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@@H]2CCN(C)C2=O)nn1 ZINC000656452505 411274599 /nfs/dbraw/zinc/27/45/99/411274599.db2.gz HZNUNSMGPPOLNW-LLVKDONJSA-N 1 2 247.302 -0.206 20 30 BBEDLO CC#CC[NH2+]Cc1cn([C@H]2CCN(C)C2=O)nn1 ZINC000656452511 411274673 /nfs/dbraw/zinc/27/46/73/411274673.db2.gz HZNUNSMGPPOLNW-NSHDSACASA-N 1 2 247.302 -0.206 20 30 BBEDLO CC#CC[NH2+]Cc1cn(C[C@H](O)COC)nn1 ZINC000656455695 411263990 /nfs/dbraw/zinc/26/39/90/411263990.db2.gz NAXUWWJGULLLGI-NSHDSACASA-N 1 2 238.291 -0.602 20 30 BBEDLO CC#CC[NH2+]Cc1cn(C[C@@H](O)COC)nn1 ZINC000656457438 411266444 /nfs/dbraw/zinc/26/64/44/411266444.db2.gz NAXUWWJGULLLGI-LLVKDONJSA-N 1 2 238.291 -0.602 20 30 BBEDLO CC#CC[NH2+]Cc1cn(-c2cnnn2C)nn1 ZINC000656463500 411271884 /nfs/dbraw/zinc/27/18/84/411271884.db2.gz OIYFMTGHNYIUIO-UHFFFAOYSA-N 1 2 231.263 -0.491 20 30 BBEDLO C=CCCn1cc(C[NH2+][C@H](CO)COC)nn1 ZINC000657457281 411521240 /nfs/dbraw/zinc/52/12/40/411521240.db2.gz TWKGVPMRNVTJIZ-LLVKDONJSA-N 1 2 240.307 -0.049 20 30 BBEDLO C=CCCn1cc(C[NH2+][C@@H](CO)COC)nn1 ZINC000657457283 411520793 /nfs/dbraw/zinc/52/07/93/411520793.db2.gz TWKGVPMRNVTJIZ-NSHDSACASA-N 1 2 240.307 -0.049 20 30 BBEDLO C=CCCn1cc(C[NH2+][C@@H]2COC[C@H]2O)nn1 ZINC000657483417 411529037 /nfs/dbraw/zinc/52/90/37/411529037.db2.gz JVVQBDFKVHEKSQ-GHMZBOCLSA-N 1 2 238.291 -0.297 20 30 BBEDLO C=CCCn1cc(C[NH2+][C@H]2CCNC2=O)nn1 ZINC000657525352 411542790 /nfs/dbraw/zinc/54/27/90/411542790.db2.gz YJZGLZNESHNVQR-JTQLQIEISA-N 1 2 235.291 -0.168 20 30 BBEDLO C=CCCNC(=O)CN1CC[NH2+]CC1=O ZINC000659338225 411365512 /nfs/dbraw/zinc/36/55/12/411365512.db2.gz OMKBANIGRZUWJP-UHFFFAOYSA-N 1 2 211.265 -0.890 20 30 BBEDLO C=CC[N@H+](C)[C@H]1CS(=O)(=O)C[C@H]1OC ZINC000660328011 411414136 /nfs/dbraw/zinc/41/41/36/411414136.db2.gz GZCWIJIGHRKJML-DTWKUNHWSA-N 1 2 219.306 -0.084 20 30 BBEDLO C=CC[N@@H+](C)[C@H]1CS(=O)(=O)C[C@H]1OC ZINC000660328011 411414135 /nfs/dbraw/zinc/41/41/35/411414135.db2.gz GZCWIJIGHRKJML-DTWKUNHWSA-N 1 2 219.306 -0.084 20 30 BBEDLO COCC#CC[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843862 411654445 /nfs/dbraw/zinc/65/44/45/411654445.db2.gz CZBLDMSYKWNILU-UHFFFAOYSA-N 1 2 211.221 -0.143 20 30 BBEDLO COCC#CC[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660843862 411654441 /nfs/dbraw/zinc/65/44/41/411654441.db2.gz CZBLDMSYKWNILU-UHFFFAOYSA-N 1 2 211.221 -0.143 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660849446 409864232 /nfs/dbraw/zinc/86/42/32/409864232.db2.gz HLCJJXUYQSWHJV-SSDOTTSWSA-N 1 2 240.263 -0.102 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660849446 409864222 /nfs/dbraw/zinc/86/42/22/409864222.db2.gz HLCJJXUYQSWHJV-SSDOTTSWSA-N 1 2 240.263 -0.102 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000660849447 409863623 /nfs/dbraw/zinc/86/36/23/409863623.db2.gz HLCJJXUYQSWHJV-ZETCQYMHSA-N 1 2 240.263 -0.102 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660849447 409863615 /nfs/dbraw/zinc/86/36/15/409863615.db2.gz HLCJJXUYQSWHJV-ZETCQYMHSA-N 1 2 240.263 -0.102 20 30 BBEDLO C=C[C@H](CO)NC(=O)NCCc1cn(C)c[nH+]1 ZINC000661303643 411748439 /nfs/dbraw/zinc/74/84/39/411748439.db2.gz OZDLRURTSWKFTE-SECBINFHSA-N 1 2 238.291 -0.191 20 30 BBEDLO C=CCN1CC[C@@H]([N@@H+]2CCOC[C@H]2CO)C1=O ZINC000661560310 410823863 /nfs/dbraw/zinc/82/38/63/410823863.db2.gz BUOJBEFLZDHTND-GHMZBOCLSA-N 1 2 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225.292 -0.329 20 30 BBEDLO C=C(Cl)CNC(=O)[C@@H](C)N1CC[NH2+]CC1=O ZINC000705736541 712136013 /nfs/dbraw/zinc/13/60/13/712136013.db2.gz OLEMFJZXVKGZHL-MRVPVSSYSA-N 1 2 245.710 -0.325 20 30 BBEDLO C=C(Cl)CNC(=O)[C@H](C)N1CC[NH2+]CC1=O ZINC000705736542 712135686 /nfs/dbraw/zinc/13/56/86/712135686.db2.gz OLEMFJZXVKGZHL-QMMMGPOBSA-N 1 2 245.710 -0.325 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@H+]1C[C@H](CO)[C@H](CO)C1 ZINC000707773015 712177517 /nfs/dbraw/zinc/17/75/17/712177517.db2.gz JSEWFWXNNXSKOG-AEJSXWLSSA-N 1 2 229.276 -0.753 20 30 BBEDLO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@H](CO)[C@H](CO)C1 ZINC000707773015 712177514 /nfs/dbraw/zinc/17/75/14/712177514.db2.gz JSEWFWXNNXSKOG-AEJSXWLSSA-N 1 2 229.276 -0.753 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](CO)[C@H](CO)C1 ZINC000707773016 712177660 /nfs/dbraw/zinc/17/76/60/712177660.db2.gz JSEWFWXNNXSKOG-KXUCPTDWSA-N 1 2 229.276 -0.753 20 30 BBEDLO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](CO)[C@H](CO)C1 ZINC000707773016 712177659 /nfs/dbraw/zinc/17/76/59/712177659.db2.gz JSEWFWXNNXSKOG-KXUCPTDWSA-N 1 2 229.276 -0.753 20 30 BBEDLO C#CC1(O)CC[NH+](CCS(=O)(=O)CC)CC1 ZINC000708123052 712182493 /nfs/dbraw/zinc/18/24/93/712182493.db2.gz ZOFYLCVKRXTGDI-UHFFFAOYSA-N 1 2 245.344 -0.119 20 30 BBEDLO C#CC1(O)CC[NH+](C[C@H](O)C[N@@H+](C)CC)CC1 ZINC000708142867 712183122 /nfs/dbraw/zinc/18/31/22/712183122.db2.gz PPRGDMACWRZFIB-GFCCVEGCSA-N 1 2 240.347 -0.241 20 30 BBEDLO C#CC1(O)CC[NH+](C[C@@H](O)C[N@@H+](C)CC)CC1 ZINC000708142869 712183019 /nfs/dbraw/zinc/18/30/19/712183019.db2.gz PPRGDMACWRZFIB-LBPRGKRZSA-N 1 2 240.347 -0.241 20 30 BBEDLO C#CC1(O)CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000708153092 712183420 /nfs/dbraw/zinc/18/34/20/712183420.db2.gz ZFXSGEUEXRSRLC-SECBINFHSA-N 1 2 209.245 -0.238 20 30 BBEDLO C#CC1(O)CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000708153093 712183463 /nfs/dbraw/zinc/18/34/63/712183463.db2.gz ZFXSGEUEXRSRLC-VIFPVBQESA-N 1 2 209.245 -0.238 20 30 BBEDLO C#CCCS(=O)(=O)N1CC[NH+](CC)CC1 ZINC000711016309 711455153 /nfs/dbraw/zinc/45/51/53/711455153.db2.gz NIJCHISEKROZAJ-UHFFFAOYSA-N 1 2 230.333 -0.023 20 30 BBEDLO C#CCCS(=O)(=O)NCc1c[nH+]cn1C ZINC000711136815 712286447 /nfs/dbraw/zinc/28/64/47/712286447.db2.gz CFHDYPPAVQMUTH-UHFFFAOYSA-N 1 2 227.289 -0.137 20 30 BBEDLO N#C[C@H]1CCC[N@@H+](CCn2cnnn2)C1 ZINC000711920109 712338825 /nfs/dbraw/zinc/33/88/25/712338825.db2.gz OUOBNAGVVFSVBZ-SECBINFHSA-N 1 2 206.253 -0.091 20 30 BBEDLO N#C[C@H]1CCC[N@H+](CCn2cnnn2)C1 ZINC000711920109 712338824 /nfs/dbraw/zinc/33/88/24/712338824.db2.gz OUOBNAGVVFSVBZ-SECBINFHSA-N 1 2 206.253 -0.091 20 30 BBEDLO N#C[C@@H]1CCC[N@@H+](CCn2cnnn2)C1 ZINC000711920110 712338749 /nfs/dbraw/zinc/33/87/49/712338749.db2.gz OUOBNAGVVFSVBZ-VIFPVBQESA-N 1 2 206.253 -0.091 20 30 BBEDLO N#C[C@@H]1CCC[N@H+](CCn2cnnn2)C1 ZINC000711920110 712338748 /nfs/dbraw/zinc/33/87/48/712338748.db2.gz OUOBNAGVVFSVBZ-VIFPVBQESA-N 1 2 206.253 -0.091 20 30 BBEDLO C[C@]1(C#N)CC[N@@H+](CCn2cnnn2)C1 ZINC000711945301 712339696 /nfs/dbraw/zinc/33/96/96/712339696.db2.gz QTSUEXBGIVPIQW-SECBINFHSA-N 1 2 206.253 -0.091 20 30 BBEDLO C[C@]1(C#N)CC[N@H+](CCn2cnnn2)C1 ZINC000711945301 712339694 /nfs/dbraw/zinc/33/96/94/712339694.db2.gz QTSUEXBGIVPIQW-SECBINFHSA-N 1 2 206.253 -0.091 20 30 BBEDLO C[C@@]1(C#N)CC[N@@H+](CCn2cnnn2)C1 ZINC000711945302 712339985 /nfs/dbraw/zinc/33/99/85/712339985.db2.gz QTSUEXBGIVPIQW-VIFPVBQESA-N 1 2 206.253 -0.091 20 30 BBEDLO C[C@@]1(C#N)CC[N@H+](CCn2cnnn2)C1 ZINC000711945302 712339983 /nfs/dbraw/zinc/33/99/83/712339983.db2.gz QTSUEXBGIVPIQW-VIFPVBQESA-N 1 2 206.253 -0.091 20 30 BBEDLO C=CCNC(=O)C[NH2+]Cc1cn(CC)nn1 ZINC000714903464 712498820 /nfs/dbraw/zinc/49/88/20/712498820.db2.gz YKHBOWDFOTYJQJ-UHFFFAOYSA-N 1 2 223.280 -0.310 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000715477960 712520686 /nfs/dbraw/zinc/52/06/86/712520686.db2.gz PBIBFPMOSPCQRB-OCAPTIKFSA-N 1 2 214.215 -0.067 20 30 BBEDLO C#CCNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000715477960 712520684 /nfs/dbraw/zinc/52/06/84/712520684.db2.gz PBIBFPMOSPCQRB-OCAPTIKFSA-N 1 2 214.215 -0.067 20 30 BBEDLO C=CCNC(=O)C[NH2+][C@H](C)c1cn(C)nn1 ZINC000715926401 712543146 /nfs/dbraw/zinc/54/31/46/712543146.db2.gz GRCPGFUOSAWZBV-MRVPVSSYSA-N 1 2 223.280 -0.232 20 30 BBEDLO C=CCNC(=O)C[NH2+][C@@H](C)c1cn(C)nn1 ZINC000715926403 712543066 /nfs/dbraw/zinc/54/30/66/712543066.db2.gz GRCPGFUOSAWZBV-QMMMGPOBSA-N 1 2 223.280 -0.232 20 30 BBEDLO C#CC[C@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000717785069 712676149 /nfs/dbraw/zinc/67/61/49/712676149.db2.gz VNLPPERVRZMTSD-SECBINFHSA-N 1 2 207.233 -0.617 20 30 BBEDLO C#CC[C@@H](CO)NC(=O)Cn1cc[nH+]c1 ZINC000717785071 712676232 /nfs/dbraw/zinc/67/62/32/712676232.db2.gz VNLPPERVRZMTSD-VIFPVBQESA-N 1 2 207.233 -0.617 20 30 BBEDLO C#CC[C@@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000717840189 712686840 /nfs/dbraw/zinc/68/68/40/712686840.db2.gz OQMLVMXCONPLQQ-JTQLQIEISA-N 1 2 221.260 -0.226 20 30 BBEDLO C#CC[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000717840192 712686745 /nfs/dbraw/zinc/68/67/45/712686745.db2.gz OQMLVMXCONPLQQ-SNVBAGLBSA-N 1 2 221.260 -0.226 20 30 BBEDLO C#CCC[C@H](O)CNC(=O)Cn1cc[nH+]c1 ZINC000717890315 712731243 /nfs/dbraw/zinc/73/12/43/712731243.db2.gz AOSOBEZJZBSSBK-JTQLQIEISA-N 1 2 221.260 -0.226 20 30 BBEDLO C#CCC[C@@H](O)CNC(=O)Cn1cc[nH+]c1 ZINC000717890316 712731192 /nfs/dbraw/zinc/73/11/92/712731192.db2.gz AOSOBEZJZBSSBK-SNVBAGLBSA-N 1 2 221.260 -0.226 20 30 BBEDLO C#CCC[C@@H](O)CNc1nc(N)nc(C)[nH+]1 ZINC000717956081 712734579 /nfs/dbraw/zinc/73/45/79/712734579.db2.gz OFFKTBTZLHFWOG-MRVPVSSYSA-N 1 2 221.264 -0.052 20 30 BBEDLO C#CCC[C@@H](O)CNc1nc(C)[nH+]c(N)n1 ZINC000717956081 712734577 /nfs/dbraw/zinc/73/45/77/712734577.db2.gz OFFKTBTZLHFWOG-MRVPVSSYSA-N 1 2 221.264 -0.052 20 30 BBEDLO C#CCC[C@H](O)CNc1nc(N)nc(C)[nH+]1 ZINC000717956084 712734641 /nfs/dbraw/zinc/73/46/41/712734641.db2.gz OFFKTBTZLHFWOG-QMMMGPOBSA-N 1 2 221.264 -0.052 20 30 BBEDLO C#CCC[C@H](O)CNc1nc(C)[nH+]c(N)n1 ZINC000717956084 712734640 /nfs/dbraw/zinc/73/46/40/712734640.db2.gz OFFKTBTZLHFWOG-QMMMGPOBSA-N 1 2 221.264 -0.052 20 30 BBEDLO C#C[C@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000718134527 712747799 /nfs/dbraw/zinc/74/77/99/712747799.db2.gz QYYJBPSKHZBCSX-SSDOTTSWSA-N 1 2 217.232 -0.231 20 30 BBEDLO C#C[C@@H](CO)Nc1[nH+]cnc2c1cnn2C ZINC000718134531 712747821 /nfs/dbraw/zinc/74/78/21/712747821.db2.gz QYYJBPSKHZBCSX-ZETCQYMHSA-N 1 2 217.232 -0.231 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000718151718 712749155 /nfs/dbraw/zinc/74/91/55/712749155.db2.gz SSNSKXAWDIPAPH-SECBINFHSA-N 1 2 207.233 -0.617 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCn1cc[nH+]c1 ZINC000718151719 712749192 /nfs/dbraw/zinc/74/91/92/712749192.db2.gz SSNSKXAWDIPAPH-VIFPVBQESA-N 1 2 207.233 -0.617 20 30 BBEDLO C#CCCC[NH+](CC(=O)NC)CC(=O)NC ZINC000720583311 712854696 /nfs/dbraw/zinc/85/46/96/712854696.db2.gz GYIGEZWHFKHPIO-UHFFFAOYSA-N 1 2 225.292 -0.806 20 30 BBEDLO N#Cc1cncc(C[N@H+]2C[C@@H](O)[C@@H](O)C2)c1 ZINC000721541469 711619824 /nfs/dbraw/zinc/61/98/24/711619824.db2.gz PEHWXLBHRXKJAT-PHIMTYICSA-N 1 2 219.244 -0.509 20 30 BBEDLO N#Cc1cncc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)c1 ZINC000721541469 711619823 /nfs/dbraw/zinc/61/98/23/711619823.db2.gz PEHWXLBHRXKJAT-PHIMTYICSA-N 1 2 219.244 -0.509 20 30 BBEDLO N#CCC[NH2+]CCS(=O)(=O)N1CCCC1 ZINC000721960746 711842767 /nfs/dbraw/zinc/84/27/67/711842767.db2.gz SDQCTJDQZJMCLK-UHFFFAOYSA-N 1 2 231.321 -0.085 20 30 BBEDLO CNC(=O)N1CC[NH+](CCO[C@@H](C)C#N)CC1 ZINC000722151452 711712306 /nfs/dbraw/zinc/71/23/06/711712306.db2.gz CUHZTGWNJREEBM-JTQLQIEISA-N 1 2 240.307 -0.128 20 30 BBEDLO CNC(=O)N1CC[NH+](CCO[C@H](C)C#N)CC1 ZINC000722151454 711712344 /nfs/dbraw/zinc/71/23/44/711712344.db2.gz CUHZTGWNJREEBM-SNVBAGLBSA-N 1 2 240.307 -0.128 20 30 BBEDLO N#Cc1cnn(C(=O)CC[NH+]2CCOCC2)c1N ZINC000725891317 583076940 /nfs/dbraw/zinc/07/69/40/583076940.db2.gz WORWZJHRZILNIK-UHFFFAOYSA-N 1 2 249.274 -0.301 20 30 BBEDLO C#CCNC(=O)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000726255049 583343295 /nfs/dbraw/zinc/34/32/95/583343295.db2.gz JQZVCNBENHHAEI-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCNC(=O)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000726255049 583343294 /nfs/dbraw/zinc/34/32/94/583343294.db2.gz JQZVCNBENHHAEI-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCNC(=O)NCC[N@H+]1CCO[C@H](C)C1 ZINC000726255055 583343757 /nfs/dbraw/zinc/34/37/57/583343757.db2.gz JQZVCNBENHHAEI-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCNC(=O)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000726255055 583343756 /nfs/dbraw/zinc/34/37/56/583343756.db2.gz JQZVCNBENHHAEI-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@H+]1CCCNC(=O)C1 ZINC000726790416 583374622 /nfs/dbraw/zinc/37/46/22/583374622.db2.gz HASSJLSXMWOMFM-SECBINFHSA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCNC(=O)C1 ZINC000726790416 583374619 /nfs/dbraw/zinc/37/46/19/583374619.db2.gz HASSJLSXMWOMFM-SECBINFHSA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@H+]1CCCNC(=O)C1 ZINC000726790417 583374931 /nfs/dbraw/zinc/37/49/31/583374931.db2.gz HASSJLSXMWOMFM-VIFPVBQESA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)[C@H](C)[N@@H+]1CCCNC(=O)C1 ZINC000726790417 583374930 /nfs/dbraw/zinc/37/49/30/583374930.db2.gz HASSJLSXMWOMFM-VIFPVBQESA-N 1 2 225.292 -0.501 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCCNC(=O)C1 ZINC000726791633 583374846 /nfs/dbraw/zinc/37/48/46/583374846.db2.gz PNEKHAUJRFHPJW-UHFFFAOYSA-N 1 2 211.265 -0.890 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCCNC(=O)C1 ZINC000726791633 583374845 /nfs/dbraw/zinc/37/48/45/583374845.db2.gz PNEKHAUJRFHPJW-UHFFFAOYSA-N 1 2 211.265 -0.890 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@H]1CCCCNC1=O ZINC000726866606 583379142 /nfs/dbraw/zinc/37/91/42/583379142.db2.gz MZHJNGCKYIIGCS-JTQLQIEISA-N 1 2 237.303 -0.664 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)[C@H]1CCCCNC1=O ZINC000726866606 583379140 /nfs/dbraw/zinc/37/91/40/583379140.db2.gz MZHJNGCKYIIGCS-JTQLQIEISA-N 1 2 237.303 -0.664 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)[C@@H]1CCCCNC1=O ZINC000726866607 583379172 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/nfs/dbraw/zinc/30/64/24/585306424.db2.gz LYLQJHDFZXZXMJ-UHFFFAOYSA-N 1 2 231.219 -0.255 20 30 BBEDLO NC(=O)c1ccc(N=NCc2c[nH+]c[nH]2)nn1 ZINC000755766233 585306423 /nfs/dbraw/zinc/30/64/23/585306423.db2.gz LYLQJHDFZXZXMJ-UHFFFAOYSA-N 1 2 231.219 -0.255 20 30 BBEDLO Cn1c[nH+]cc1CN=Nc1ccc(C(N)=O)nn1 ZINC000755766606 585306336 /nfs/dbraw/zinc/30/63/36/585306336.db2.gz PDBKCWMBFIYISQ-UHFFFAOYSA-N 1 2 245.246 -0.245 20 30 BBEDLO C#CCOCCC(=O)OCC[NH+]1CCOCC1 ZINC000756303820 585021461 /nfs/dbraw/zinc/02/14/61/585021461.db2.gz OZEUPRORMOJCFU-UHFFFAOYSA-N 1 2 241.287 -0.098 20 30 BBEDLO Cn1cc[nH+]c1CN=Nc1ccc(C(N)=O)nn1 ZINC000756832347 585323844 /nfs/dbraw/zinc/32/38/44/585323844.db2.gz RLUMYCPFPLRMJJ-UHFFFAOYSA-N 1 2 245.246 -0.245 20 30 BBEDLO NC(=O)c1ccc(N=NCc2[nH]cc[nH+]2)nn1 ZINC000756840010 585324220 /nfs/dbraw/zinc/32/42/20/585324220.db2.gz XJSUQMWQGCHJAK-UHFFFAOYSA-N 1 2 231.219 -0.255 20 30 BBEDLO COCC#CC[N@H+]1CCNC(=O)C1(C)C ZINC000757653070 585343793 /nfs/dbraw/zinc/34/37/93/585343793.db2.gz CCJUXHGXKKKEJZ-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO COCC#CC[N@@H+]1CCNC(=O)C1(C)C ZINC000757653070 585343792 /nfs/dbraw/zinc/34/37/92/585343792.db2.gz CCJUXHGXKKKEJZ-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO C=C(C)[C@@H](CO)[N@@H+](C)CCS(C)(=O)=O ZINC000757657452 585343926 /nfs/dbraw/zinc/34/39/26/585343926.db2.gz UPFAOVBJKMKCCX-SECBINFHSA-N 1 2 221.322 -0.100 20 30 BBEDLO C=C(C)[C@@H](CO)[N@H+](C)CCS(C)(=O)=O ZINC000757657452 585343925 /nfs/dbraw/zinc/34/39/25/585343925.db2.gz UPFAOVBJKMKCCX-SECBINFHSA-N 1 2 221.322 -0.100 20 30 BBEDLO C=C(C)[C@H](CO)[N@@H+](C)CCS(C)(=O)=O ZINC000757657461 585343979 /nfs/dbraw/zinc/34/39/79/585343979.db2.gz UPFAOVBJKMKCCX-VIFPVBQESA-N 1 2 221.322 -0.100 20 30 BBEDLO C=C(C)[C@H](CO)[N@H+](C)CCS(C)(=O)=O ZINC000757657461 585343978 /nfs/dbraw/zinc/34/39/78/585343978.db2.gz UPFAOVBJKMKCCX-VIFPVBQESA-N 1 2 221.322 -0.100 20 30 BBEDLO C#CCNC(=S)NN1CC[NH+](C)CC1 ZINC000758172888 585350924 /nfs/dbraw/zinc/35/09/24/585350924.db2.gz PYDDGLZHLXZDAC-UHFFFAOYSA-N 1 2 212.322 -0.754 20 30 BBEDLO C#CCNC(=S)NCCn1cc[nH+]c1 ZINC000758179806 585351159 /nfs/dbraw/zinc/35/11/59/585351159.db2.gz GRTSQGSTQDLXJO-UHFFFAOYSA-N 1 2 208.290 -0.020 20 30 BBEDLO C#CCNC(=S)NCC[N@H+]1CCO[C@@H](C)C1 ZINC000758219212 585352086 /nfs/dbraw/zinc/35/20/86/585352086.db2.gz IPVPKORGIJRBLR-JTQLQIEISA-N 1 2 241.360 -0.196 20 30 BBEDLO C#CCNC(=S)NCC[N@@H+]1CCO[C@@H](C)C1 ZINC000758219212 585352085 /nfs/dbraw/zinc/35/20/85/585352085.db2.gz IPVPKORGIJRBLR-JTQLQIEISA-N 1 2 241.360 -0.196 20 30 BBEDLO C#CCNC(=S)NCC[N@H+]1CCO[C@H](C)C1 ZINC000758219213 585352282 /nfs/dbraw/zinc/35/22/82/585352282.db2.gz IPVPKORGIJRBLR-SNVBAGLBSA-N 1 2 241.360 -0.196 20 30 BBEDLO C#CCNC(=S)NCC[N@@H+]1CCO[C@H](C)C1 ZINC000758219213 585352281 /nfs/dbraw/zinc/35/22/81/585352281.db2.gz IPVPKORGIJRBLR-SNVBAGLBSA-N 1 2 241.360 -0.196 20 30 BBEDLO C#CCNC(=S)NC[C@H]1CN(C)CC[N@H+]1C ZINC000758232082 585352472 /nfs/dbraw/zinc/35/24/72/585352472.db2.gz YOLWWZLKJRZFLT-JTQLQIEISA-N 1 2 240.376 -0.671 20 30 BBEDLO C#CCNC(=S)NC[C@H]1CN(C)CC[N@@H+]1C ZINC000758232082 585352471 /nfs/dbraw/zinc/35/24/71/585352471.db2.gz YOLWWZLKJRZFLT-JTQLQIEISA-N 1 2 240.376 -0.671 20 30 BBEDLO C#CCNC(=S)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000758232083 585352605 /nfs/dbraw/zinc/35/26/05/585352605.db2.gz YOLWWZLKJRZFLT-SNVBAGLBSA-N 1 2 240.376 -0.671 20 30 BBEDLO C#CCNC(=S)NC[C@@H]1CN(C)CC[N@@H+]1C ZINC000758232083 585352604 /nfs/dbraw/zinc/35/26/04/585352604.db2.gz YOLWWZLKJRZFLT-SNVBAGLBSA-N 1 2 240.376 -0.671 20 30 BBEDLO C#CCNC(=S)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000758250583 585352763 /nfs/dbraw/zinc/35/27/63/585352763.db2.gz GENLWFXQJGGECC-NXEZZACHSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000758250583 585352762 /nfs/dbraw/zinc/35/27/62/585352762.db2.gz GENLWFXQJGGECC-NXEZZACHSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000758250584 585352784 /nfs/dbraw/zinc/35/27/84/585352784.db2.gz GENLWFXQJGGECC-UWVGGRQHSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000758250584 585352783 /nfs/dbraw/zinc/35/27/83/585352783.db2.gz GENLWFXQJGGECC-UWVGGRQHSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000758250585 585352787 /nfs/dbraw/zinc/35/27/87/585352787.db2.gz GENLWFXQJGGECC-VHSXEESVSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000758250585 585352786 /nfs/dbraw/zinc/35/27/86/585352786.db2.gz GENLWFXQJGGECC-VHSXEESVSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000758250586 585352290 /nfs/dbraw/zinc/35/22/90/585352290.db2.gz GENLWFXQJGGECC-ZJUUUORDSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)N[C@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000758250586 585352289 /nfs/dbraw/zinc/35/22/89/585352289.db2.gz GENLWFXQJGGECC-ZJUUUORDSA-N 1 2 241.360 -0.197 20 30 BBEDLO C#CCNC(=S)NC[C@H]1C[NH+]2CCN1CC2 ZINC000758252171 585352907 /nfs/dbraw/zinc/35/29/07/585352907.db2.gz PLWMOWMKNIDPHC-JTQLQIEISA-N 1 2 238.360 -0.917 20 30 BBEDLO C#CCNC(=S)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000758252175 585352805 /nfs/dbraw/zinc/35/28/05/585352805.db2.gz PLWMOWMKNIDPHC-SNVBAGLBSA-N 1 2 238.360 -0.917 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(=O)N(C)C1 ZINC000758500228 585356529 /nfs/dbraw/zinc/35/65/29/585356529.db2.gz VGVKSKRIFHYOIB-JTQLQIEISA-N 1 2 235.287 -0.658 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(=O)N(C)C1 ZINC000758500228 585356528 /nfs/dbraw/zinc/35/65/28/585356528.db2.gz VGVKSKRIFHYOIB-JTQLQIEISA-N 1 2 235.287 -0.658 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000758792511 585359813 /nfs/dbraw/zinc/35/98/13/585359813.db2.gz WAFZQRJHKYYWOH-GHMZBOCLSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC(=O)N[C@@H]2CCCC[C@H]21 ZINC000758792511 585359812 /nfs/dbraw/zinc/35/98/12/585359812.db2.gz WAFZQRJHKYYWOH-GHMZBOCLSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000758792526 585359912 /nfs/dbraw/zinc/35/99/12/585359912.db2.gz WAFZQRJHKYYWOH-MNOVXSKESA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000758792526 585359911 /nfs/dbraw/zinc/35/99/11/585359911.db2.gz WAFZQRJHKYYWOH-MNOVXSKESA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000758792529 585360020 /nfs/dbraw/zinc/36/00/20/585360020.db2.gz WAFZQRJHKYYWOH-QWRGUYRKSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC(=O)N[C@H]2CCCC[C@@H]21 ZINC000758792529 585360019 /nfs/dbraw/zinc/36/00/19/585360019.db2.gz WAFZQRJHKYYWOH-QWRGUYRKSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000758792532 585359974 /nfs/dbraw/zinc/35/99/74/585359974.db2.gz WAFZQRJHKYYWOH-WDEREUQCSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC(=O)N[C@H]2CCCC[C@H]21 ZINC000758792532 585359973 /nfs/dbraw/zinc/35/99/73/585359973.db2.gz WAFZQRJHKYYWOH-WDEREUQCSA-N 1 2 249.314 -0.521 20 30 BBEDLO NC(=O)CNN=Cc1cccc2[nH+]ccn21 ZINC000758895905 585361445 /nfs/dbraw/zinc/36/14/45/585361445.db2.gz DVUJXENHSYAJKL-UHFFFAOYSA-N 1 2 217.232 -0.257 20 30 BBEDLO C=CCNC(=O)C[NH+]1CCN(CCF)CC1 ZINC000759332840 585368499 /nfs/dbraw/zinc/36/84/99/585368499.db2.gz SAJADNCJQMHYJR-UHFFFAOYSA-N 1 2 229.299 -0.124 20 30 BBEDLO CCC#C[C@H](C)[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000759852620 585381349 /nfs/dbraw/zinc/38/13/49/585381349.db2.gz DWAHARPTFOGRMT-JTQLQIEISA-N 1 2 245.348 -0.391 20 30 BBEDLO CCC#C[C@@H](C)[NH+]1CCN(S(N)(=O)=O)CC1 ZINC000759852621 585381304 /nfs/dbraw/zinc/38/13/04/585381304.db2.gz DWAHARPTFOGRMT-SNVBAGLBSA-N 1 2 245.348 -0.391 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)[C@@H]1CCNC1=O ZINC000760103087 585385596 /nfs/dbraw/zinc/38/55/96/585385596.db2.gz LEFAKPSAAJXHRP-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)[C@@H]1CCNC1=O ZINC000760103087 585385595 /nfs/dbraw/zinc/38/55/95/585385595.db2.gz LEFAKPSAAJXHRP-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)[C@H]1CCNC1=O ZINC000760103094 585385527 /nfs/dbraw/zinc/38/55/27/585385527.db2.gz LEFAKPSAAJXHRP-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)[C@H]1CCNC1=O ZINC000760103094 585385526 /nfs/dbraw/zinc/38/55/26/585385526.db2.gz LEFAKPSAAJXHRP-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CCCO[NH+]=C(N)CN1CCOCC1 ZINC000760351620 585391125 /nfs/dbraw/zinc/39/11/25/585391125.db2.gz FDWRWJFJZJRLRO-UHFFFAOYSA-N 1 2 211.265 -0.160 20 30 BBEDLO C#CCCN1CC[NH+](C(C)(C)C(N)=O)CC1 ZINC000760842555 584908462 /nfs/dbraw/zinc/90/84/62/584908462.db2.gz ADXVXOMOVUSULH-UHFFFAOYSA-N 1 2 223.320 -0.109 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[NH+]1CCN(CCC#N)CC1 ZINC000760944375 585402262 /nfs/dbraw/zinc/40/22/62/585402262.db2.gz QFBXPIAQUZYYHM-GFCCVEGCSA-N 1 2 248.330 -0.344 20 30 BBEDLO C#CCNC(=O)[C@H](C)[NH+]1CCN(CCC#N)CC1 ZINC000760944377 585402102 /nfs/dbraw/zinc/40/21/02/585402102.db2.gz QFBXPIAQUZYYHM-LBPRGKRZSA-N 1 2 248.330 -0.344 20 30 BBEDLO C#CCNS(=O)(=O)N1CC[NH+](CC=C)CC1 ZINC000761025037 585403627 /nfs/dbraw/zinc/40/36/27/585403627.db2.gz SVYAPDRKVQHTPQ-UHFFFAOYSA-N 1 2 243.332 -0.742 20 30 BBEDLO C[C@@H]1CC(=O)NCC[N@H+]1CC(=O)NCCC#N ZINC000761061540 585404997 /nfs/dbraw/zinc/40/49/97/585404997.db2.gz SYQQVFOBZAVQHG-SECBINFHSA-N 1 2 238.291 -0.773 20 30 BBEDLO C[C@@H]1CC(=O)NCC[N@@H+]1CC(=O)NCCC#N ZINC000761061540 585404996 /nfs/dbraw/zinc/40/49/96/585404996.db2.gz SYQQVFOBZAVQHG-SECBINFHSA-N 1 2 238.291 -0.773 20 30 BBEDLO C[C@H]1CC(=O)NCC[N@H+]1CC(=O)NCCC#N ZINC000761061541 585405041 /nfs/dbraw/zinc/40/50/41/585405041.db2.gz SYQQVFOBZAVQHG-VIFPVBQESA-N 1 2 238.291 -0.773 20 30 BBEDLO C[C@H]1CC(=O)NCC[N@@H+]1CC(=O)NCCC#N ZINC000761061541 585405040 /nfs/dbraw/zinc/40/50/40/585405040.db2.gz SYQQVFOBZAVQHG-VIFPVBQESA-N 1 2 238.291 -0.773 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCN(C)[C@H](C)C1 ZINC000761082095 585407296 /nfs/dbraw/zinc/40/72/96/585407296.db2.gz YRHHCTIULZWFMI-GHMZBOCLSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCN(C)[C@H](C)C1 ZINC000761082095 585407295 /nfs/dbraw/zinc/40/72/95/585407295.db2.gz YRHHCTIULZWFMI-GHMZBOCLSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCN(C)[C@H](C)C1 ZINC000761082098 585407201 /nfs/dbraw/zinc/40/72/01/585407201.db2.gz YRHHCTIULZWFMI-MNOVXSKESA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCN(C)[C@H](C)C1 ZINC000761082098 585407200 /nfs/dbraw/zinc/40/72/00/585407200.db2.gz YRHHCTIULZWFMI-MNOVXSKESA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCN(C)[C@@H](C)C1 ZINC000761082100 585407232 /nfs/dbraw/zinc/40/72/32/585407232.db2.gz YRHHCTIULZWFMI-QWRGUYRKSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000761082100 585407231 /nfs/dbraw/zinc/40/72/31/585407231.db2.gz YRHHCTIULZWFMI-QWRGUYRKSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCN(C)[C@@H](C)C1 ZINC000761082102 585407073 /nfs/dbraw/zinc/40/70/73/585407073.db2.gz YRHHCTIULZWFMI-WDEREUQCSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000761082102 585407072 /nfs/dbraw/zinc/40/70/72/585407072.db2.gz YRHHCTIULZWFMI-WDEREUQCSA-N 1 2 223.320 -0.240 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OC ZINC000761099380 585409032 /nfs/dbraw/zinc/40/90/32/585409032.db2.gz AIBQNBZOGMCCRS-ZJUUUORDSA-N 1 2 238.287 -0.238 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)C(=O)OC ZINC000761099380 585409031 /nfs/dbraw/zinc/40/90/31/585409031.db2.gz AIBQNBZOGMCCRS-ZJUUUORDSA-N 1 2 238.287 -0.238 20 30 BBEDLO C#CCOCC[N@H+](C)Cc1nncn1C ZINC000761108380 585409794 /nfs/dbraw/zinc/40/97/94/585409794.db2.gz LWZRNBLZZJKKNN-UHFFFAOYSA-N 1 2 208.265 -0.103 20 30 BBEDLO C#CCOCC[N@@H+](C)Cc1nncn1C ZINC000761108380 585409793 /nfs/dbraw/zinc/40/97/93/585409793.db2.gz LWZRNBLZZJKKNN-UHFFFAOYSA-N 1 2 208.265 -0.103 20 30 BBEDLO C#CCOCC[N@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000761113268 585410370 /nfs/dbraw/zinc/41/03/70/585410370.db2.gz FHOSKSWJCBJPLZ-JTQLQIEISA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CCOCC[N@@H+](C)[C@H]1CCS(=O)(=O)C1 ZINC000761113268 585410369 /nfs/dbraw/zinc/41/03/69/585410369.db2.gz FHOSKSWJCBJPLZ-JTQLQIEISA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CCOCC[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000761113269 585410374 /nfs/dbraw/zinc/41/03/74/585410374.db2.gz FHOSKSWJCBJPLZ-SNVBAGLBSA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CCOCC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000761113269 585410373 /nfs/dbraw/zinc/41/03/73/585410373.db2.gz FHOSKSWJCBJPLZ-SNVBAGLBSA-N 1 2 231.317 -0.245 20 30 BBEDLO C#CCOCC[N@H+](C)Cc1cn(C)nn1 ZINC000761711781 585418038 /nfs/dbraw/zinc/41/80/38/585418038.db2.gz JFHRYSBPVMKWFV-UHFFFAOYSA-N 1 2 208.265 -0.103 20 30 BBEDLO C#CCOCC[N@@H+](C)Cc1cn(C)nn1 ZINC000761711781 585418037 /nfs/dbraw/zinc/41/80/37/585418037.db2.gz JFHRYSBPVMKWFV-UHFFFAOYSA-N 1 2 208.265 -0.103 20 30 BBEDLO C#CCNC(=O)C[N@H+](CC(N)=O)C(C)(C)C ZINC000761904361 585422761 /nfs/dbraw/zinc/42/27/61/585422761.db2.gz MUMQFKUIAPPIFP-UHFFFAOYSA-N 1 2 225.292 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@@H+](CC(N)=O)C(C)(C)C ZINC000761904361 585422760 /nfs/dbraw/zinc/42/27/60/585422760.db2.gz MUMQFKUIAPPIFP-UHFFFAOYSA-N 1 2 225.292 -0.678 20 30 BBEDLO CC(C)(C)[N@@H+](CC(N)=O)CC(=O)NCCC#N ZINC000761905406 585422688 /nfs/dbraw/zinc/42/26/88/585422688.db2.gz QHMDICLRIAZSCH-UHFFFAOYSA-N 1 2 240.307 -0.398 20 30 BBEDLO CC(C)(C)[N@H+](CC(N)=O)CC(=O)NCCC#N ZINC000761905406 585422687 /nfs/dbraw/zinc/42/26/87/585422687.db2.gz QHMDICLRIAZSCH-UHFFFAOYSA-N 1 2 240.307 -0.398 20 30 BBEDLO C#CCNC(=O)[C@@H](C)N(C)Cc1[nH]cc[nH+]1 ZINC000762327970 585430864 /nfs/dbraw/zinc/43/08/64/585430864.db2.gz IRCZPLZPZPFHIM-SECBINFHSA-N 1 2 220.276 -0.021 20 30 BBEDLO C#CCNC(=O)[C@H](C)N(C)Cc1[nH]cc[nH+]1 ZINC000762327977 585430834 /nfs/dbraw/zinc/43/08/34/585430834.db2.gz IRCZPLZPZPFHIM-VIFPVBQESA-N 1 2 220.276 -0.021 20 30 BBEDLO COCC#CC[N@H+]1CCN2C(=O)OC[C@@H]2C1 ZINC000762926892 585439683 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585525885 /nfs/dbraw/zinc/52/58/85/585525885.db2.gz PGBLMVWLSAEKSL-UHFFFAOYSA-N 1 2 239.319 -0.560 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)CCNC(=O)C(C)C ZINC000767776099 585525884 /nfs/dbraw/zinc/52/58/84/585525884.db2.gz PGBLMVWLSAEKSL-UHFFFAOYSA-N 1 2 239.319 -0.560 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)Cc2ccnn2C)CC1 ZINC000767922652 585528451 /nfs/dbraw/zinc/52/84/51/585528451.db2.gz SOYFBDKYFZGSQH-UHFFFAOYSA-N 1 2 246.314 -0.260 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)C(N)=O)CC1 ZINC000767923152 585528483 /nfs/dbraw/zinc/52/84/83/585528483.db2.gz XEUGVYPRWHTJGO-UHFFFAOYSA-N 1 2 237.303 -0.725 20 30 BBEDLO C#CCC[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000768782992 585543598 /nfs/dbraw/zinc/54/35/98/585543598.db2.gz QMJMPQWSEJOZKG-UHFFFAOYSA-N 1 2 210.277 -0.200 20 30 BBEDLO C#CCC[N@H+]1CCN(CCOC)C(=O)C1 ZINC000768782992 585543597 /nfs/dbraw/zinc/54/35/97/585543597.db2.gz QMJMPQWSEJOZKG-UHFFFAOYSA-N 1 2 210.277 -0.200 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ncn(C)n1 ZINC000768803101 585543744 /nfs/dbraw/zinc/54/37/44/585543744.db2.gz BFMXPFVWMPTNQR-JTQLQIEISA-N 1 2 247.302 -0.471 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ncn(C)n1 ZINC000768803101 585543743 /nfs/dbraw/zinc/54/37/43/585543743.db2.gz BFMXPFVWMPTNQR-JTQLQIEISA-N 1 2 247.302 -0.471 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCO[C@]2(CCOC2)C1 ZINC000769224220 585551328 /nfs/dbraw/zinc/55/13/28/585551328.db2.gz ZTPJLTSNWSFGLL-GFCCVEGCSA-N 1 2 238.287 -0.773 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCO[C@]2(CCOC2)C1 ZINC000769224220 585551327 /nfs/dbraw/zinc/55/13/27/585551327.db2.gz ZTPJLTSNWSFGLL-GFCCVEGCSA-N 1 2 238.287 -0.773 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCO[C@@]2(CCOC2)C1 ZINC000769224227 585551278 /nfs/dbraw/zinc/55/12/78/585551278.db2.gz ZTPJLTSNWSFGLL-LBPRGKRZSA-N 1 2 238.287 -0.773 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCO[C@@]2(CCOC2)C1 ZINC000769224227 585551277 /nfs/dbraw/zinc/55/12/77/585551277.db2.gz ZTPJLTSNWSFGLL-LBPRGKRZSA-N 1 2 238.287 -0.773 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](CO)C1CC1 ZINC000771039487 585588191 /nfs/dbraw/zinc/58/81/91/585588191.db2.gz BODSRZYCCMVGAJ-NEPJUHHUSA-N 1 2 236.315 -0.029 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](CO)C1CC1 ZINC000771039487 585588190 /nfs/dbraw/zinc/58/81/90/585588190.db2.gz BODSRZYCCMVGAJ-NEPJUHHUSA-N 1 2 236.315 -0.029 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CO)C1CC1 ZINC000771039490 585588293 /nfs/dbraw/zinc/58/82/93/585588293.db2.gz BODSRZYCCMVGAJ-RYUDHWBXSA-N 1 2 236.315 -0.029 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](CO)C1CC1 ZINC000771039490 585588292 /nfs/dbraw/zinc/58/82/92/585588292.db2.gz BODSRZYCCMVGAJ-RYUDHWBXSA-N 1 2 236.315 -0.029 20 30 BBEDLO NC(=O)CO[NH+]=Cc1cnc(N2CCCC2)nc1 ZINC000771579926 585597409 /nfs/dbraw/zinc/59/74/09/585597409.db2.gz RKBJNCIBLXZVMW-UHFFFAOYSA-N 1 2 249.274 -0.087 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)CCNC(=O)C=C)CC1 ZINC000772792444 585624161 /nfs/dbraw/zinc/62/41/61/585624161.db2.gz FDBDWHUOOYQXLA-UHFFFAOYSA-N 1 2 249.314 -0.544 20 30 BBEDLO C#C[C@H](C)NC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000772976208 585628828 /nfs/dbraw/zinc/62/88/28/585628828.db2.gz KANBVZHWUGMODB-JTQLQIEISA-N 1 2 239.319 -0.419 20 30 BBEDLO C#C[C@H](C)NC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000772976208 585628827 /nfs/dbraw/zinc/62/88/27/585628827.db2.gz KANBVZHWUGMODB-JTQLQIEISA-N 1 2 239.319 -0.419 20 30 BBEDLO C#C[C@@H](C)NC(=O)C[N@H+](C)CC(=O)NC(C)C ZINC000772976210 585628887 /nfs/dbraw/zinc/62/88/87/585628887.db2.gz KANBVZHWUGMODB-SNVBAGLBSA-N 1 2 239.319 -0.419 20 30 BBEDLO C#C[C@@H](C)NC(=O)C[N@@H+](C)CC(=O)NC(C)C ZINC000772976210 585628886 /nfs/dbraw/zinc/62/88/86/585628886.db2.gz KANBVZHWUGMODB-SNVBAGLBSA-N 1 2 239.319 -0.419 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCN(C)C2=O)CC1 ZINC000772991109 585629142 /nfs/dbraw/zinc/62/91/42/585629142.db2.gz VNPVFAMSJKJUME-LLVKDONJSA-N 1 2 249.314 -0.758 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCN(C)C2=O)CC1 ZINC000772991111 585628985 /nfs/dbraw/zinc/62/89/85/585628985.db2.gz VNPVFAMSJKJUME-NSHDSACASA-N 1 2 249.314 -0.758 20 30 BBEDLO CON=CC(=O)NCC[NH+]1CCOCC1 ZINC000773701936 585642726 /nfs/dbraw/zinc/64/27/26/585642726.db2.gz QYGCTLDBTFDNAG-UHFFFAOYSA-N 1 2 215.253 -0.933 20 30 BBEDLO CON=CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000773715230 712415121 /nfs/dbraw/zinc/41/51/21/712415121.db2.gz WDXGGJBCRLAZON-UHFFFAOYSA-N 1 2 243.307 -0.154 20 30 BBEDLO CON=CC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000773808510 585644295 /nfs/dbraw/zinc/64/42/95/585644295.db2.gz RIGNIPBZJOEJQP-SECBINFHSA-N 1 2 229.280 -0.545 20 30 BBEDLO CON=CC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000773808512 585644187 /nfs/dbraw/zinc/64/41/87/585644187.db2.gz RIGNIPBZJOEJQP-VIFPVBQESA-N 1 2 229.280 -0.545 20 30 BBEDLO CON=CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000773906984 585646256 /nfs/dbraw/zinc/64/62/56/585646256.db2.gz LNXXUYGBFHHGAD-UHFFFAOYSA-N 1 2 229.280 -0.591 20 30 BBEDLO C=C(C[NH+](C)C)C(=O)NCCc1nc(C)n[nH]1 ZINC000773930097 585646408 /nfs/dbraw/zinc/64/64/08/585646408.db2.gz LLDIMUWEPZKDFR-UHFFFAOYSA-N 1 2 237.307 -0.110 20 30 BBEDLO CON=CC(=O)N[C@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000773936257 585646724 /nfs/dbraw/zinc/64/67/24/585646724.db2.gz OFYPRYAUXFRJHG-NXEZZACHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)N[C@@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000773936258 585646639 /nfs/dbraw/zinc/64/66/39/585646639.db2.gz OFYPRYAUXFRJHG-UWVGGRQHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)N[C@@H](C)[C@@H](C)[NH+]1CCOCC1 ZINC000773936259 585646762 /nfs/dbraw/zinc/64/67/62/585646762.db2.gz OFYPRYAUXFRJHG-VHSXEESVSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)N[C@H](C)[C@H](C)[NH+]1CCOCC1 ZINC000773936260 585646728 /nfs/dbraw/zinc/64/67/28/585646728.db2.gz OFYPRYAUXFRJHG-ZJUUUORDSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NC[C@H](C)[NH+]1CCN(C)CC1 ZINC000773960316 585647004 /nfs/dbraw/zinc/64/70/04/585647004.db2.gz RTMCMJZXVLDIRO-JTQLQIEISA-N 1 2 242.323 -0.629 20 30 BBEDLO CON=CC(=O)NC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000773960317 585647034 /nfs/dbraw/zinc/64/70/34/585647034.db2.gz RTMCMJZXVLDIRO-SNVBAGLBSA-N 1 2 242.323 -0.629 20 30 BBEDLO CON(C)C(=O)C[NH+]1CCN(CCC#N)CC1 ZINC000774729862 585664524 /nfs/dbraw/zinc/66/45/24/585664524.db2.gz YRBJDFGNEBZURS-UHFFFAOYSA-N 1 2 240.307 -0.463 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)C[C@@H](O)C(F)(F)F ZINC000774768596 585665781 /nfs/dbraw/zinc/66/57/81/585665781.db2.gz AQPMUGLRWBUWHJ-SSDOTTSWSA-N 1 2 238.209 -0.409 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)C[C@@H](O)C(F)(F)F ZINC000774768596 585665780 /nfs/dbraw/zinc/66/57/80/585665780.db2.gz AQPMUGLRWBUWHJ-SSDOTTSWSA-N 1 2 238.209 -0.409 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C)C[C@H](O)C(F)(F)F ZINC000774768599 585665527 /nfs/dbraw/zinc/66/55/27/585665527.db2.gz AQPMUGLRWBUWHJ-ZETCQYMHSA-N 1 2 238.209 -0.409 20 30 BBEDLO C#CCNC(=O)C[N@H+](C)C[C@H](O)C(F)(F)F ZINC000774768599 585665526 /nfs/dbraw/zinc/66/55/26/585665526.db2.gz AQPMUGLRWBUWHJ-ZETCQYMHSA-N 1 2 238.209 -0.409 20 30 BBEDLO C#CCCCNC(=O)C(=O)NCCn1cc[nH+]c1 ZINC000775100104 585672306 /nfs/dbraw/zinc/67/23/06/585672306.db2.gz ROGMWUHXFURLSZ-UHFFFAOYSA-N 1 2 248.286 -0.471 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(=O)n(C)[nH]1)[C@@H]1CCCO1 ZINC000775795724 585685253 /nfs/dbraw/zinc/68/52/53/585685253.db2.gz ZCIJAACQNFVZSZ-BDAKNGLRSA-N 1 2 236.275 -0.621 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(=O)n(C)[nH]1)[C@H]1CCCO1 ZINC000775795733 585685105 /nfs/dbraw/zinc/68/51/05/585685105.db2.gz ZCIJAACQNFVZSZ-DTWKUNHWSA-N 1 2 236.275 -0.621 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(=O)n(C)[nH]1)[C@@H]1CCCO1 ZINC000775795735 585685237 /nfs/dbraw/zinc/68/52/37/585685237.db2.gz ZCIJAACQNFVZSZ-IUCAKERBSA-N 1 2 236.275 -0.621 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(=O)n(C)[nH]1)[C@H]1CCCO1 ZINC000775795736 585685220 /nfs/dbraw/zinc/68/52/20/585685220.db2.gz ZCIJAACQNFVZSZ-RKDXNWHRSA-N 1 2 236.275 -0.621 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(N)nc(N)n1)[C@H]1CCCO1 ZINC000775806901 585685418 /nfs/dbraw/zinc/68/54/18/585685418.db2.gz OOCHRDWZLVRLRU-HTQZYQBOSA-N 1 2 248.290 -0.694 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(N)nc(N)n1)[C@H]1CCCO1 ZINC000775806902 585685568 /nfs/dbraw/zinc/68/55/68/585685568.db2.gz OOCHRDWZLVRLRU-JGVFFNPUSA-N 1 2 248.290 -0.694 20 30 BBEDLO C#C[C@@H]([NH2+]Cc1nc(N)nc(N)n1)[C@@H]1CCCO1 ZINC000775806903 585685520 /nfs/dbraw/zinc/68/55/20/585685520.db2.gz OOCHRDWZLVRLRU-SFYZADRCSA-N 1 2 248.290 -0.694 20 30 BBEDLO C#C[C@H]([NH2+]Cc1nc(N)nc(N)n1)[C@@H]1CCCO1 ZINC000775806904 585685573 /nfs/dbraw/zinc/68/55/73/585685573.db2.gz OOCHRDWZLVRLRU-YUMQZZPRSA-N 1 2 248.290 -0.694 20 30 BBEDLO CN(C)c1cc[nH+]cc1C=NNC(N)=[NH2+] ZINC000776186015 585691983 /nfs/dbraw/zinc/69/19/83/585691983.db2.gz OZGIJBLMGCHDHK-UHFFFAOYSA-N 1 2 206.253 -0.035 20 30 BBEDLO C#CCC[NH+]1CCN(Cc2n[nH]c(=O)[nH]2)CC1 ZINC000776593412 585702179 /nfs/dbraw/zinc/70/21/79/585702179.db2.gz WKSUOJYHWAEFHJ-UHFFFAOYSA-N 1 2 235.291 -0.349 20 30 BBEDLO C#CCC[N@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000776610104 585702598 /nfs/dbraw/zinc/70/25/98/585702598.db2.gz QKSPVQPZCVGUAQ-JTQLQIEISA-N 1 2 230.333 -0.025 20 30 BBEDLO C#CCC[N@@H+]1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000776610104 585702597 /nfs/dbraw/zinc/70/25/97/585702597.db2.gz QKSPVQPZCVGUAQ-JTQLQIEISA-N 1 2 230.333 -0.025 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(=O)NCC=C ZINC000777514330 585714195 /nfs/dbraw/zinc/71/41/95/585714195.db2.gz YNRXMXPXNIPINO-NSHDSACASA-N 1 2 249.314 -0.498 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCC(=O)NCC=C ZINC000777514330 585714194 /nfs/dbraw/zinc/71/41/94/585714194.db2.gz YNRXMXPXNIPINO-NSHDSACASA-N 1 2 249.314 -0.498 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCC[C@]12CCOC2=O ZINC000778244707 585729135 /nfs/dbraw/zinc/72/91/35/585729135.db2.gz DQJCGIQMJFMXER-GFCCVEGCSA-N 1 2 236.271 -0.483 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCC[C@]12CCOC2=O ZINC000778244707 585729134 /nfs/dbraw/zinc/72/91/34/585729134.db2.gz DQJCGIQMJFMXER-GFCCVEGCSA-N 1 2 236.271 -0.483 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCC[C@@]12CCOC2=O ZINC000778244708 585728569 /nfs/dbraw/zinc/72/85/69/585728569.db2.gz DQJCGIQMJFMXER-LBPRGKRZSA-N 1 2 236.271 -0.483 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@]12CCOC2=O ZINC000778244708 585728568 /nfs/dbraw/zinc/72/85/68/585728568.db2.gz DQJCGIQMJFMXER-LBPRGKRZSA-N 1 2 236.271 -0.483 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](C)C[C@@H]1C(N)=O ZINC000778289290 585730379 /nfs/dbraw/zinc/73/03/79/585730379.db2.gz IZXRMHIEFFWHPO-NXEZZACHSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](C)C[C@@H]1C(N)=O ZINC000778289290 585730378 /nfs/dbraw/zinc/73/03/78/585730378.db2.gz IZXRMHIEFFWHPO-NXEZZACHSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](C)C[C@H]1C(N)=O ZINC000778289291 585730470 /nfs/dbraw/zinc/73/04/70/585730470.db2.gz IZXRMHIEFFWHPO-UWVGGRQHSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC[C@H](C)C[C@H]1C(N)=O ZINC000778289291 585730469 /nfs/dbraw/zinc/73/04/69/585730469.db2.gz IZXRMHIEFFWHPO-UWVGGRQHSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](C)C[C@@H]1C(N)=O ZINC000778289292 585730534 /nfs/dbraw/zinc/73/05/34/585730534.db2.gz IZXRMHIEFFWHPO-VHSXEESVSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC[C@H](C)C[C@@H]1C(N)=O ZINC000778289292 585730533 /nfs/dbraw/zinc/73/05/33/585730533.db2.gz IZXRMHIEFFWHPO-VHSXEESVSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](C)C[C@H]1C(N)=O ZINC000778289293 585730388 /nfs/dbraw/zinc/73/03/88/585730388.db2.gz IZXRMHIEFFWHPO-ZJUUUORDSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](C)C[C@H]1C(N)=O ZINC000778289293 585730387 /nfs/dbraw/zinc/73/03/87/585730387.db2.gz IZXRMHIEFFWHPO-ZJUUUORDSA-N 1 2 237.303 -0.678 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1nncn1C ZINC000779418354 585754335 /nfs/dbraw/zinc/75/43/35/585754335.db2.gz YLSDZQCDTHIKSG-VIFPVBQESA-N 1 2 233.275 -0.149 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1nncn1C ZINC000779418354 585754334 /nfs/dbraw/zinc/75/43/34/585754334.db2.gz YLSDZQCDTHIKSG-VIFPVBQESA-N 1 2 233.275 -0.149 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](CC)CO)CC1 ZINC000779780521 585762591 /nfs/dbraw/zinc/76/25/91/585762591.db2.gz WZVWKCVRZGDLIK-LLVKDONJSA-N 1 2 224.304 -0.218 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](CC)CO)CC1 ZINC000779780523 585762594 /nfs/dbraw/zinc/76/25/94/585762594.db2.gz WZVWKCVRZGDLIK-NSHDSACASA-N 1 2 224.304 -0.218 20 30 BBEDLO C#CCNC(=O)C[N@@H+](CCCCC)CC(N)=O ZINC000780341601 644729413 /nfs/dbraw/zinc/72/94/13/644729413.db2.gz AMVIQKGISDYKPR-UHFFFAOYSA-N 1 2 239.319 -0.287 20 30 BBEDLO C#CCNC(=O)C[N@H+](CCCCC)CC(N)=O ZINC000780341601 644729408 /nfs/dbraw/zinc/72/94/08/644729408.db2.gz AMVIQKGISDYKPR-UHFFFAOYSA-N 1 2 239.319 -0.287 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NN1CCCC1=O ZINC000780707572 585783631 /nfs/dbraw/zinc/78/36/31/585783631.db2.gz SNDGTSBEUGRCQN-JTQLQIEISA-N 1 2 235.287 -0.262 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NN1CCCC1=O ZINC000780707572 585783630 /nfs/dbraw/zinc/78/36/30/585783630.db2.gz SNDGTSBEUGRCQN-JTQLQIEISA-N 1 2 235.287 -0.262 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)CC(=O)NCC)CC1 ZINC000780940511 585786875 /nfs/dbraw/zinc/78/68/75/585786875.db2.gz OTTNHBZUYYBBGY-UHFFFAOYSA-N 1 2 237.303 -0.710 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CCCN(C=O)CC1 ZINC000781555842 585798558 /nfs/dbraw/zinc/79/85/58/585798558.db2.gz HCJRJBCVRWMLEC-UHFFFAOYSA-N 1 2 225.292 -0.547 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CCCN(C=O)CC1 ZINC000781555842 585798557 /nfs/dbraw/zinc/79/85/57/585798557.db2.gz HCJRJBCVRWMLEC-UHFFFAOYSA-N 1 2 225.292 -0.547 20 30 BBEDLO C#CCNC(=O)CN1CCn2cc(C)[nH+]c2C1 ZINC000782515855 585819610 /nfs/dbraw/zinc/81/96/10/585819610.db2.gz DWSDRYNBRDVOMT-UHFFFAOYSA-N 1 2 232.287 -0.243 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C2(C)COC2)CC1 ZINC000782701688 585823975 /nfs/dbraw/zinc/82/39/75/585823975.db2.gz FKBZOGCEMGPWIE-UHFFFAOYSA-N 1 2 222.288 -0.200 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1cn(C)nn1 ZINC000783455832 644756167 /nfs/dbraw/zinc/75/61/67/644756167.db2.gz MMSPXNLERZSHKS-NSHDSACASA-N 1 2 247.302 -0.471 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1cn(C)nn1 ZINC000783455832 644756161 /nfs/dbraw/zinc/75/61/61/644756161.db2.gz MMSPXNLERZSHKS-NSHDSACASA-N 1 2 247.302 -0.471 20 30 BBEDLO C=CCS(=O)(=O)CCNC(=O)[C@H](C)[NH+](C)C ZINC000783616127 585838457 /nfs/dbraw/zinc/83/84/57/585838457.db2.gz ATKOBXDAVGQHMA-VIFPVBQESA-N 1 2 248.348 -0.347 20 30 BBEDLO C#CCOCCNC(=O)NCCn1cc[nH+]c1 ZINC000783735814 585841404 /nfs/dbraw/zinc/84/14/04/585841404.db2.gz OLVZVDLXPDKOIN-UHFFFAOYSA-N 1 2 236.275 -0.168 20 30 BBEDLO C#CCOCCNC(=O)NCc1[nH+]ccn1C ZINC000784328241 585855818 /nfs/dbraw/zinc/85/58/18/585855818.db2.gz NVZOGBFBNCWQDG-UHFFFAOYSA-N 1 2 236.275 -0.131 20 30 BBEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)O[C@@H](COC)C1 ZINC000784372371 585857640 /nfs/dbraw/zinc/85/76/40/585857640.db2.gz HEDQNJDASSRBGZ-GHMZBOCLSA-N 1 2 240.303 -0.529 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](COC)C1 ZINC000784372371 585857639 /nfs/dbraw/zinc/85/76/39/585857639.db2.gz HEDQNJDASSRBGZ-GHMZBOCLSA-N 1 2 240.303 -0.529 20 30 BBEDLO C#CCNC(=O)C[N@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000784372379 585857481 /nfs/dbraw/zinc/85/74/81/585857481.db2.gz HEDQNJDASSRBGZ-MNOVXSKESA-N 1 2 240.303 -0.529 20 30 BBEDLO 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219.244 -0.456 20 30 BBEDLO C#C[C@H](CO)NC(=O)/C=C\c1cn(C)c[nH+]1 ZINC000821300115 587105841 /nfs/dbraw/zinc/10/58/41/587105841.db2.gz WBNROWYPLDEPGD-XRVBUDJMSA-N 1 2 219.244 -0.456 20 30 BBEDLO CC(C)C#CC(=O)N1CC[NH+](CCO)CC1 ZINC000821360354 587111774 /nfs/dbraw/zinc/11/17/74/587111774.db2.gz UIVSXAWPSPMEII-UHFFFAOYSA-N 1 2 224.304 -0.218 20 30 BBEDLO C=CCS(=O)(=O)CCNC(=O)[C@@H](C)[NH+](C)C ZINC000821836614 587142407 /nfs/dbraw/zinc/14/24/07/587142407.db2.gz ATKOBXDAVGQHMA-SECBINFHSA-N 1 2 248.348 -0.347 20 30 BBEDLO C#CC[N@H+](CC[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000822741221 587183694 /nfs/dbraw/zinc/18/36/94/587183694.db2.gz ZGQUBYSFBGZGOZ-GHMZBOCLSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](CC[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000822741221 587183693 /nfs/dbraw/zinc/18/36/93/587183693.db2.gz ZGQUBYSFBGZGOZ-GHMZBOCLSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@H+](CC[C@@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000822741223 587183504 /nfs/dbraw/zinc/18/35/04/587183504.db2.gz ZGQUBYSFBGZGOZ-MNOVXSKESA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](CC[C@@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000822741223 587183503 /nfs/dbraw/zinc/18/35/03/587183503.db2.gz ZGQUBYSFBGZGOZ-MNOVXSKESA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@H+](CC[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000822741226 587183675 /nfs/dbraw/zinc/18/36/75/587183675.db2.gz ZGQUBYSFBGZGOZ-QWRGUYRKSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](CC[C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000822741226 587183674 /nfs/dbraw/zinc/18/36/74/587183674.db2.gz ZGQUBYSFBGZGOZ-QWRGUYRKSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@H+](CC[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000822741227 587183723 /nfs/dbraw/zinc/18/37/23/587183723.db2.gz ZGQUBYSFBGZGOZ-WDEREUQCSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[N@@H+](CC[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000822741227 587183722 /nfs/dbraw/zinc/18/37/22/587183722.db2.gz ZGQUBYSFBGZGOZ-WDEREUQCSA-N 1 2 245.344 -0.120 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C2CC(C)(O)C2)CC1 ZINC000823304729 587215317 /nfs/dbraw/zinc/21/53/17/587215317.db2.gz BUKGIOHVYLDMLI-UHFFFAOYSA-N 1 2 236.315 -0.075 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@H](O)CC)CC1 ZINC000823305583 587215653 /nfs/dbraw/zinc/21/56/53/587215653.db2.gz KAKHUVKMCBNOAW-LLVKDONJSA-N 1 2 224.304 -0.075 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@@H](O)CC)CC1 ZINC000823305585 587215289 /nfs/dbraw/zinc/21/52/89/587215289.db2.gz KAKHUVKMCBNOAW-NSHDSACASA-N 1 2 224.304 -0.075 20 30 BBEDLO C#CCO[C@H](C)C(=O)N1CC[NH+](CC#C)CC1 ZINC000823305597 587215683 /nfs/dbraw/zinc/21/56/83/587215683.db2.gz KHNOHTPDTRCARW-GFCCVEGCSA-N 1 2 234.299 -0.198 20 30 BBEDLO C#CCO[C@@H](C)C(=O)N1CC[NH+](CC#C)CC1 ZINC000823305599 587215184 /nfs/dbraw/zinc/21/51/84/587215184.db2.gz KHNOHTPDTRCARW-LBPRGKRZSA-N 1 2 234.299 -0.198 20 30 BBEDLO C#C[C@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823316582 587216163 /nfs/dbraw/zinc/21/61/63/587216163.db2.gz ZQNDZZYMHYUSFL-SECBINFHSA-N 1 2 221.260 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)Cc1[nH]cc(CC)[nH+]1 ZINC000823316584 587216248 /nfs/dbraw/zinc/21/62/48/587216248.db2.gz ZQNDZZYMHYUSFL-VIFPVBQESA-N 1 2 221.260 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000823316594 587215936 /nfs/dbraw/zinc/21/59/36/587215936.db2.gz ZSSUFFLNXYOCNL-DJLDLDEBSA-N 1 2 219.244 -0.377 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000823316594 587215935 /nfs/dbraw/zinc/21/59/35/587215935.db2.gz ZSSUFFLNXYOCNL-DJLDLDEBSA-N 1 2 219.244 -0.377 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000823316595 587215929 /nfs/dbraw/zinc/21/59/29/587215929.db2.gz ZSSUFFLNXYOCNL-IWSPIJDZSA-N 1 2 219.244 -0.377 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000823316595 587215927 /nfs/dbraw/zinc/21/59/27/587215927.db2.gz ZSSUFFLNXYOCNL-IWSPIJDZSA-N 1 2 219.244 -0.377 20 30 BBEDLO C[C@H](C(=O)n1ncc(C#N)c1N)[NH+](C)C ZINC000824818289 587288511 /nfs/dbraw/zinc/28/85/11/587288511.db2.gz SZTCVILZYYWDHV-ZCFIWIBFSA-N 1 2 207.237 -0.073 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C(=C)CO)CC1 ZINC000825286372 587312685 /nfs/dbraw/zinc/31/26/85/587312685.db2.gz JFRNTJRUTMWENN-UHFFFAOYSA-N 1 2 208.261 -0.688 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](C)CC(N)=O)CC1 ZINC000825286703 587312896 /nfs/dbraw/zinc/31/28/96/587312896.db2.gz MIUJXQBHIIRDBS-JTQLQIEISA-N 1 2 237.303 -0.725 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](C)CC(N)=O)CC1 ZINC000825286705 587312722 /nfs/dbraw/zinc/31/27/22/587312722.db2.gz MIUJXQBHIIRDBS-SNVBAGLBSA-N 1 2 237.303 -0.725 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](O)C2CCC2)CC1 ZINC000825891790 587344367 /nfs/dbraw/zinc/34/43/67/587344367.db2.gz SOBUGSORGXFYBG-GFCCVEGCSA-N 1 2 236.315 -0.075 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](O)C2CCC2)CC1 ZINC000825891791 587344263 /nfs/dbraw/zinc/34/42/63/587344263.db2.gz SOBUGSORGXFYBG-LBPRGKRZSA-N 1 2 236.315 -0.075 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](O)C2CC2)CC1 ZINC000827519188 587385772 /nfs/dbraw/zinc/38/57/72/587385772.db2.gz KJDHQZFXUFYKRW-LLVKDONJSA-N 1 2 222.288 -0.465 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](O)C2CC2)CC1 ZINC000827519191 587385611 /nfs/dbraw/zinc/38/56/11/587385611.db2.gz KJDHQZFXUFYKRW-NSHDSACASA-N 1 2 222.288 -0.465 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC(C)=NO2)CC1 ZINC000827519334 587385780 /nfs/dbraw/zinc/38/57/80/587385780.db2.gz LGFLUKMIZMPXHE-LLVKDONJSA-N 1 2 235.287 -0.071 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CC(C)=NO2)CC1 ZINC000827519336 587385589 /nfs/dbraw/zinc/38/55/89/587385589.db2.gz LGFLUKMIZMPXHE-NSHDSACASA-N 1 2 235.287 -0.071 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H](O)C=C)CC1 ZINC000827519644 587385581 /nfs/dbraw/zinc/38/55/81/587385581.db2.gz QDIJZQFBBRGWPS-JTQLQIEISA-N 1 2 208.261 -0.689 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H](O)C=C)CC1 ZINC000827519645 587385424 /nfs/dbraw/zinc/38/54/24/587385424.db2.gz QDIJZQFBBRGWPS-SNVBAGLBSA-N 1 2 208.261 -0.689 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@H]2CCC(=O)N2)CC1 ZINC000827519664 587385433 /nfs/dbraw/zinc/38/54/33/587385433.db2.gz QZRKZNQSWOTRAZ-LLVKDONJSA-N 1 2 249.314 -0.568 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@@H]2CCC(=O)N2)CC1 ZINC000827519665 587385596 /nfs/dbraw/zinc/38/55/96/587385596.db2.gz QZRKZNQSWOTRAZ-NSHDSACASA-N 1 2 249.314 -0.568 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)Cc2nnc(C)[nH]2)CC1 ZINC000827525903 587386060 /nfs/dbraw/zinc/38/60/60/587386060.db2.gz CTMCNRTWMBFMOV-UHFFFAOYSA-N 1 2 247.302 -0.567 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@@H]2CC(=O)N2)CC1 ZINC000827526145 587386381 /nfs/dbraw/zinc/38/63/81/587386381.db2.gz HPYWJLTZEAWOPS-JTQLQIEISA-N 1 2 235.287 -0.958 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C[C@H]2CC(=O)N2)CC1 ZINC000827526146 587386163 /nfs/dbraw/zinc/38/61/63/587386163.db2.gz HPYWJLTZEAWOPS-SNVBAGLBSA-N 1 2 235.287 -0.958 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CCCN2C=O)CC1 ZINC000827526324 587386101 /nfs/dbraw/zinc/38/61/01/587386101.db2.gz JZGPDPCPECDJEU-GFCCVEGCSA-N 1 2 249.314 -0.615 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CCCN2C=O)CC1 ZINC000827526326 587386280 /nfs/dbraw/zinc/38/62/80/587386280.db2.gz JZGPDPCPECDJEU-LBPRGKRZSA-N 1 2 249.314 -0.615 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)Cc2cnnn2C)CC1 ZINC000827526351 587386192 /nfs/dbraw/zinc/38/61/92/587386192.db2.gz KWFBUERHQBPROZ-UHFFFAOYSA-N 1 2 247.302 -0.865 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)c2ncc[nH]2)CC1 ZINC000827526870 587386198 /nfs/dbraw/zinc/38/61/98/587386198.db2.gz QEPXMFAEIOUNSL-UHFFFAOYSA-N 1 2 218.260 -0.199 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@](C)(O)C=C)CC1 ZINC000827527194 587386335 /nfs/dbraw/zinc/38/63/35/587386335.db2.gz SVXNCCHUXQPVAW-GFCCVEGCSA-N 1 2 222.288 -0.299 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@](C)(O)C=C)CC1 ZINC000827527195 587386034 /nfs/dbraw/zinc/38/60/34/587386034.db2.gz SVXNCCHUXQPVAW-LBPRGKRZSA-N 1 2 222.288 -0.299 20 30 BBEDLO N#CCN1CCN(C(=O)Cc2[nH]cc[nH+]2)CC1 ZINC000828303502 645103732 /nfs/dbraw/zinc/10/37/32/645103732.db2.gz MKLSVDGXTZPNCC-UHFFFAOYSA-N 1 2 233.275 -0.380 20 30 BBEDLO C=C[C@@H](O)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829398530 587495913 /nfs/dbraw/zinc/49/59/13/587495913.db2.gz DWIJKXSAKZLHMV-SECBINFHSA-N 1 2 236.275 -0.186 20 30 BBEDLO C=C[C@@H](O)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829398530 587495912 /nfs/dbraw/zinc/49/59/12/587495912.db2.gz DWIJKXSAKZLHMV-SECBINFHSA-N 1 2 236.275 -0.186 20 30 BBEDLO C=C[C@H](O)C(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829398531 587495672 /nfs/dbraw/zinc/49/56/72/587495672.db2.gz DWIJKXSAKZLHMV-VIFPVBQESA-N 1 2 236.275 -0.186 20 30 BBEDLO C=C[C@H](O)C(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829398531 587495671 /nfs/dbraw/zinc/49/56/71/587495671.db2.gz DWIJKXSAKZLHMV-VIFPVBQESA-N 1 2 236.275 -0.186 20 30 BBEDLO CON=CC(=O)Nc1cc2n(n1)CC[N@@H+](C)C2 ZINC000829405496 587496262 /nfs/dbraw/zinc/49/62/62/587496262.db2.gz DVFIRXMHUOAFDY-UHFFFAOYSA-N 1 2 237.263 -0.101 20 30 BBEDLO CON=CC(=O)Nc1cc2n(n1)CC[N@H+](C)C2 ZINC000829405496 587496260 /nfs/dbraw/zinc/49/62/60/587496260.db2.gz DVFIRXMHUOAFDY-UHFFFAOYSA-N 1 2 237.263 -0.101 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000829968453 587530473 /nfs/dbraw/zinc/53/04/73/587530473.db2.gz ICIDTXSEOGHMOV-LLVKDONJSA-N 1 2 221.260 -0.914 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000829968453 587530471 /nfs/dbraw/zinc/53/04/71/587530471.db2.gz ICIDTXSEOGHMOV-LLVKDONJSA-N 1 2 221.260 -0.914 20 30 BBEDLO CON(C)C(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000829991277 587531539 /nfs/dbraw/zinc/53/15/39/587531539.db2.gz GBZUOYLKGWWTAS-JTQLQIEISA-N 1 2 227.264 -0.643 20 30 BBEDLO CON(C)C(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000829991277 587531538 /nfs/dbraw/zinc/53/15/38/587531538.db2.gz GBZUOYLKGWWTAS-JTQLQIEISA-N 1 2 227.264 -0.643 20 30 BBEDLO CON(C)C(=O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000829991278 587531160 /nfs/dbraw/zinc/53/11/60/587531160.db2.gz GBZUOYLKGWWTAS-SNVBAGLBSA-N 1 2 227.264 -0.643 20 30 BBEDLO CON(C)C(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000829991278 587531159 /nfs/dbraw/zinc/53/11/59/587531159.db2.gz GBZUOYLKGWWTAS-SNVBAGLBSA-N 1 2 227.264 -0.643 20 30 BBEDLO C#CCNC(=O)C[N@H+](C(C)C)C1COC1 ZINC000830212393 587540973 /nfs/dbraw/zinc/54/09/73/587540973.db2.gz OLIOYEIEEUFNRI-UHFFFAOYSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C(C)C)C1COC1 ZINC000830212393 587540972 /nfs/dbraw/zinc/54/09/72/587540972.db2.gz OLIOYEIEEUFNRI-UHFFFAOYSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CCNC(=O)C[N@@H+](C1CC1)C1COC1 ZINC000830221075 587542085 /nfs/dbraw/zinc/54/20/85/587542085.db2.gz MOEJAUFEYCDWLU-UHFFFAOYSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#CCNC(=O)C[N@H+](C1CC1)C1COC1 ZINC000830221075 587542084 /nfs/dbraw/zinc/54/20/84/587542084.db2.gz MOEJAUFEYCDWLU-UHFFFAOYSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#CC1CC[NH+](Cc2nc(N)nc(N)n2)CC1 ZINC000830311887 645119069 /nfs/dbraw/zinc/11/90/69/645119069.db2.gz ZFBNEOVLOFTEKE-UHFFFAOYSA-N 1 2 232.291 -0.119 20 30 BBEDLO N#Cc1nc(NC(=O)[C@]2(F)CC[NH2+]C2)[nH]c1C#N ZINC000831769596 587630951 /nfs/dbraw/zinc/63/09/51/587630951.db2.gz SIMHZJJKQJSWNB-JTQLQIEISA-N 1 2 248.221 -0.207 20 30 BBEDLO N#Cc1nc(NC(=O)[C@@]2(F)CC[NH2+]C2)[nH]c1C#N ZINC000831769597 587630835 /nfs/dbraw/zinc/63/08/35/587630835.db2.gz SIMHZJJKQJSWNB-SNVBAGLBSA-N 1 2 248.221 -0.207 20 30 BBEDLO C#CCOCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000832102356 587645277 /nfs/dbraw/zinc/64/52/77/587645277.db2.gz DXZHXEFRIISOQX-UHFFFAOYSA-N 1 2 207.233 -0.282 20 30 BBEDLO C=C(CC[NH+](C)C)C(=O)NCC(=O)NOC ZINC000832744818 587682327 /nfs/dbraw/zinc/68/23/27/587682327.db2.gz KCUGRCZAQWTBPN-UHFFFAOYSA-N 1 2 229.280 -0.712 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000834346597 584913277 /nfs/dbraw/zinc/91/32/77/584913277.db2.gz OLPMTKBJPLEZKB-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000834346597 584913276 /nfs/dbraw/zinc/91/32/76/584913276.db2.gz OLPMTKBJPLEZKB-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(=O)N[C@@H](C)C1 ZINC000834346598 584913235 /nfs/dbraw/zinc/91/32/35/584913235.db2.gz OLPMTKBJPLEZKB-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(=O)N[C@@H](C)C1 ZINC000834346598 584913234 /nfs/dbraw/zinc/91/32/34/584913234.db2.gz OLPMTKBJPLEZKB-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO Cc1n[nH]c(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)c1C ZINC000834489480 587756969 /nfs/dbraw/zinc/75/69/69/587756969.db2.gz MUDJMEGCQMQSIU-BDAKNGLRSA-N 1 2 233.275 -0.132 20 30 BBEDLO Cc1n[nH]c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)c1C ZINC000834489481 587757117 /nfs/dbraw/zinc/75/71/17/587757117.db2.gz MUDJMEGCQMQSIU-DTWKUNHWSA-N 1 2 233.275 -0.132 20 30 BBEDLO Cc1n[nH]c(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)c1C ZINC000834489482 587756997 /nfs/dbraw/zinc/75/69/97/587756997.db2.gz MUDJMEGCQMQSIU-IUCAKERBSA-N 1 2 233.275 -0.132 20 30 BBEDLO Cc1n[nH]c(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)c1C ZINC000834489483 587756901 /nfs/dbraw/zinc/75/69/01/587756901.db2.gz MUDJMEGCQMQSIU-RKDXNWHRSA-N 1 2 233.275 -0.132 20 30 BBEDLO N#C[C@@H]1C[NH2+]C[C@H]1NC(=O)c1[nH]nc2c1CCC2 ZINC000834490092 587757000 /nfs/dbraw/zinc/75/70/00/587757000.db2.gz RUAQTZSWICTJCR-GMSGAONNSA-N 1 2 245.286 -0.260 20 30 BBEDLO N#C[C@H]1C[NH2+]C[C@H]1NC(=O)c1[nH]nc2c1CCC2 ZINC000834490093 587757120 /nfs/dbraw/zinc/75/71/20/587757120.db2.gz RUAQTZSWICTJCR-OIBJUYFYSA-N 1 2 245.286 -0.260 20 30 BBEDLO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)c1[nH]nc2c1CCC2 ZINC000834490094 587757017 /nfs/dbraw/zinc/75/70/17/587757017.db2.gz RUAQTZSWICTJCR-XCBNKYQSSA-N 1 2 245.286 -0.260 20 30 BBEDLO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)c1[nH]nc2c1CCC2 ZINC000834490095 587757135 /nfs/dbraw/zinc/75/71/35/587757135.db2.gz RUAQTZSWICTJCR-XVKPBYJWSA-N 1 2 245.286 -0.260 20 30 BBEDLO C=CCONC(=O)NCC[NH+]1CCOCC1 ZINC000834919533 587771071 /nfs/dbraw/zinc/77/10/71/587771071.db2.gz ISIFQIVMCWVJOK-UHFFFAOYSA-N 1 2 229.280 -0.265 20 30 BBEDLO CON=CC(=O)NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000836860783 587840213 /nfs/dbraw/zinc/84/02/13/587840213.db2.gz MHVZMJQBTCATQC-AOOOYVTPSA-N 1 2 241.291 -0.402 20 30 BBEDLO CON=CC(=O)NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000836860783 587840212 /nfs/dbraw/zinc/84/02/12/587840212.db2.gz MHVZMJQBTCATQC-AOOOYVTPSA-N 1 2 241.291 -0.402 20 30 BBEDLO C=CCONC(=O)CC[NH+]1CCOCC1 ZINC000837046439 587850417 /nfs/dbraw/zinc/85/04/17/587850417.db2.gz IYPOXZFXWPGNOM-UHFFFAOYSA-N 1 2 214.265 -0.058 20 30 BBEDLO CC#CCN(C)C(=O)NCC[NH+]1CCOCC1 ZINC000837323399 587866514 /nfs/dbraw/zinc/86/65/14/587866514.db2.gz LQYIWWGYORUBCK-UHFFFAOYSA-N 1 2 239.319 -0.017 20 30 BBEDLO C#CCO[C@H](C)C(=O)OCC[NH+]1CCOCC1 ZINC000837842047 584938963 /nfs/dbraw/zinc/93/89/63/584938963.db2.gz KHUMAVFYVFOHIG-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCO[C@@H](C)C(=O)OCC[NH+]1CCOCC1 ZINC000837842059 584938861 /nfs/dbraw/zinc/93/88/61/584938861.db2.gz KHUMAVFYVFOHIG-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCCC[N@@H+]1CCN(CC(N)=O)C(=O)C1 ZINC000839177412 585096394 /nfs/dbraw/zinc/09/63/94/585096394.db2.gz KOVDQLBNZMIXHT-UHFFFAOYSA-N 1 2 223.276 -0.971 20 30 BBEDLO C#CCCC[N@H+]1CCN(CC(N)=O)C(=O)C1 ZINC000839177412 585096393 /nfs/dbraw/zinc/09/63/93/585096393.db2.gz KOVDQLBNZMIXHT-UHFFFAOYSA-N 1 2 223.276 -0.971 20 30 BBEDLO C#CC[NH+](CC#C)[C@@H]1CCC(=O)NC1=O ZINC000839500671 585105772 /nfs/dbraw/zinc/10/57/72/585105772.db2.gz OMAXIXUNSPKELP-SECBINFHSA-N 1 2 204.229 -0.640 20 30 BBEDLO C#CC[NH+](CC#C)[C@H]1CCC(=O)NC1=O ZINC000839500672 585105828 /nfs/dbraw/zinc/10/58/28/585105828.db2.gz OMAXIXUNSPKELP-VIFPVBQESA-N 1 2 204.229 -0.640 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 ZINC000839581999 585330860 /nfs/dbraw/zinc/33/08/60/585330860.db2.gz WJLRHIJFQQSRKX-NXEZZACHSA-N 1 2 237.259 -0.571 20 30 BBEDLO CON=CC(=O)NC(C)(C)C[NH+]1CCOCC1 ZINC000840522909 633178546 /nfs/dbraw/zinc/17/85/46/633178546.db2.gz OEXDCSVTNXSEMA-UHFFFAOYSA-N 1 2 243.307 -0.154 20 30 BBEDLO Nc1ncc(C=[NH+]NCC(F)F)c(N)n1 ZINC000842527223 645247261 /nfs/dbraw/zinc/24/72/61/645247261.db2.gz LLOSFMXYZOLJNR-UHFFFAOYSA-N 1 2 216.195 -0.170 20 30 BBEDLO COCCON=Cc1c[nH+]c(N)nc1N ZINC000842529026 588033842 /nfs/dbraw/zinc/03/38/42/588033842.db2.gz YCHKSXNXLKACAU-UHFFFAOYSA-N 1 2 211.225 -0.362 20 30 BBEDLO CCN(CCO)[NH+]=Cc1cn(C)[nH]c1=O ZINC000842538085 588036765 /nfs/dbraw/zinc/03/67/65/588036765.db2.gz KRXJJBFEZBGIJI-UHFFFAOYSA-N 1 2 212.253 -0.226 20 30 BBEDLO CCN(CCO)[NH+]=Cc1c(N)ncnc1OC ZINC000842538914 588036897 /nfs/dbraw/zinc/03/68/97/588036897.db2.gz QTZDYCNIPUCTJL-UHFFFAOYSA-N 1 2 239.279 -0.285 20 30 BBEDLO C[C@H](CO)N(C)[NH+]=Cc1cn(C)[nH]c1=O ZINC000842540480 584901113 /nfs/dbraw/zinc/90/11/13/584901113.db2.gz LARYYKRPLDHAJM-SSDOTTSWSA-N 1 2 212.253 -0.228 20 30 BBEDLO C[C@@H](CO)N(C)[NH+]=Cc1cn(C)[nH]c1=O ZINC000842540482 584901109 /nfs/dbraw/zinc/90/11/09/584901109.db2.gz LARYYKRPLDHAJM-ZETCQYMHSA-N 1 2 212.253 -0.228 20 30 BBEDLO COc1ncnc(N)c1C=[NH+]N(C)[C@H](C)CO ZINC000842542304 584902467 /nfs/dbraw/zinc/90/24/67/584902467.db2.gz YXXBMBNGESSVDY-SSDOTTSWSA-N 1 2 239.279 -0.286 20 30 BBEDLO COc1ncnc(N)c1C=[NH+]N(C)[C@@H](C)CO ZINC000842542306 584902332 /nfs/dbraw/zinc/90/23/32/584902332.db2.gz YXXBMBNGESSVDY-ZETCQYMHSA-N 1 2 239.279 -0.286 20 30 BBEDLO CC(=O)NCC[N@H+](C)Cn1cccc(C#N)c1=O ZINC000842631124 588046710 /nfs/dbraw/zinc/04/67/10/588046710.db2.gz JCLMYGHWWQIOQF-UHFFFAOYSA-N 1 2 248.286 -0.255 20 30 BBEDLO CC(=O)NCC[N@@H+](C)Cn1cccc(C#N)c1=O ZINC000842631124 588046709 /nfs/dbraw/zinc/04/67/09/588046709.db2.gz JCLMYGHWWQIOQF-UHFFFAOYSA-N 1 2 248.286 -0.255 20 30 BBEDLO C#CC1CC[NH+](Cn2ncn(C)c2=O)CC1 ZINC000842633133 588047118 /nfs/dbraw/zinc/04/71/18/588047118.db2.gz BLOSPMMYHQUAIY-UHFFFAOYSA-N 1 2 220.276 -0.116 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C2(OC)CC2)CC1 ZINC000843797399 588141232 /nfs/dbraw/zinc/14/12/32/588141232.db2.gz DJSXRACVVBYNRL-UHFFFAOYSA-N 1 2 222.288 -0.057 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CN(C)C(=O)[C@H]1C ZINC000844104993 588167699 /nfs/dbraw/zinc/16/76/99/588167699.db2.gz YOMDRNKMACLOSO-MNOVXSKESA-N 1 2 249.314 -0.269 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CN(C)C(=O)[C@H]1C ZINC000844104993 588167698 /nfs/dbraw/zinc/16/76/98/588167698.db2.gz YOMDRNKMACLOSO-MNOVXSKESA-N 1 2 249.314 -0.269 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CN(C)C(=O)[C@@H]1C ZINC000844104994 588167817 /nfs/dbraw/zinc/16/78/17/588167817.db2.gz YOMDRNKMACLOSO-QWRGUYRKSA-N 1 2 249.314 -0.269 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CN(C)C(=O)[C@@H]1C ZINC000844104994 588167815 /nfs/dbraw/zinc/16/78/15/588167815.db2.gz YOMDRNKMACLOSO-QWRGUYRKSA-N 1 2 249.314 -0.269 20 30 BBEDLO C#CCCC[N@H+]1CCn2nnc(CO)c2C1 ZINC000844333444 588186054 /nfs/dbraw/zinc/18/60/54/588186054.db2.gz LURLCKMWYAYBDZ-UHFFFAOYSA-N 1 2 220.276 -0.001 20 30 BBEDLO C#CCCC[N@@H+]1CCn2nnc(CO)c2C1 ZINC000844333444 588186052 /nfs/dbraw/zinc/18/60/52/588186052.db2.gz LURLCKMWYAYBDZ-UHFFFAOYSA-N 1 2 220.276 -0.001 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H]1CCC(=O)N1 ZINC000844335412 588185927 /nfs/dbraw/zinc/18/59/27/588185927.db2.gz LIVWKBOLXVJSTJ-UWVGGRQHSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@H]1CCC(=O)N1 ZINC000844335412 588185926 /nfs/dbraw/zinc/18/59/26/588185926.db2.gz LIVWKBOLXVJSTJ-UWVGGRQHSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H]1CCC(=O)N1 ZINC000844335414 588186077 /nfs/dbraw/zinc/18/60/77/588186077.db2.gz LIVWKBOLXVJSTJ-VHSXEESVSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H]1CCC(=O)N1 ZINC000844335414 588186076 /nfs/dbraw/zinc/18/60/76/588186076.db2.gz LIVWKBOLXVJSTJ-VHSXEESVSA-N 1 2 208.261 -0.401 20 30 BBEDLO C#CCO[C@@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844526505 588200991 /nfs/dbraw/zinc/20/09/91/588200991.db2.gz GECWMTXFFXEHNG-CMPLNLGQSA-N 1 2 237.303 -0.015 20 30 BBEDLO C#CCO[C@@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844526508 588200619 /nfs/dbraw/zinc/20/06/19/588200619.db2.gz GECWMTXFFXEHNG-JQWIXIFHSA-N 1 2 237.303 -0.015 20 30 BBEDLO C#CCO[C@H](C)C(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844526510 588200613 /nfs/dbraw/zinc/20/06/13/588200613.db2.gz GECWMTXFFXEHNG-PWSUYJOCSA-N 1 2 237.303 -0.015 20 30 BBEDLO C#CCO[C@H](C)C(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844526511 588201012 /nfs/dbraw/zinc/20/10/12/588201012.db2.gz GECWMTXFFXEHNG-ZYHUDNBSSA-N 1 2 237.303 -0.015 20 30 BBEDLO C[NH+](C)C[C@](C)(C#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000844526957 588200660 /nfs/dbraw/zinc/20/06/60/588200660.db2.gz LPRYBZUSBLUVCV-MRTMQBJTSA-N 1 2 240.263 -0.388 20 30 BBEDLO C[NH+](C)C[C@@](C)(C#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000844526959 588200765 /nfs/dbraw/zinc/20/07/65/588200765.db2.gz LPRYBZUSBLUVCV-NQMVMOMDSA-N 1 2 240.263 -0.388 20 30 BBEDLO Cn1ncc(C(=O)N[C@@](C)(C#N)C[NH+](C)C)n1 ZINC000844527682 588200846 /nfs/dbraw/zinc/20/08/46/588200846.db2.gz RHHJUKGJXDJINT-JTQLQIEISA-N 1 2 236.279 -0.611 20 30 BBEDLO Cn1ncc(C(=O)N[C@](C)(C#N)C[NH+](C)C)n1 ZINC000844527702 588200946 /nfs/dbraw/zinc/20/09/46/588200946.db2.gz RHHJUKGJXDJINT-SNVBAGLBSA-N 1 2 236.279 -0.611 20 30 BBEDLO C#CCOCCC(=O)N[C@](C)(C#N)C[NH+](C)C ZINC000844528081 588200582 /nfs/dbraw/zinc/20/05/82/588200582.db2.gz FWPPJCXTPIHDSQ-GFCCVEGCSA-N 1 2 237.303 -0.014 20 30 BBEDLO C#CCOCCC(=O)N[C@@](C)(C#N)C[NH+](C)C ZINC000844528086 588200635 /nfs/dbraw/zinc/20/06/35/588200635.db2.gz FWPPJCXTPIHDSQ-LBPRGKRZSA-N 1 2 237.303 -0.014 20 30 BBEDLO C#CC[NH+]1CCN(Cn2nc(C)n(C)c2=O)CC1 ZINC000844682549 588213192 /nfs/dbraw/zinc/21/31/92/588213192.db2.gz JCIKJSKUSRZISM-UHFFFAOYSA-N 1 2 249.318 -0.901 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)Cc2nonc2C)CC1 ZINC000845501612 588231097 /nfs/dbraw/zinc/23/10/97/588231097.db2.gz UTHNBEKXVLUZIQ-UHFFFAOYSA-N 1 2 248.286 -0.302 20 30 BBEDLO Cc1cc(NCCn2cnnn2)c(C#N)c[nH+]1 ZINC000845574492 588233518 /nfs/dbraw/zinc/23/35/18/588233518.db2.gz LHIJEZPUUAQGEG-UHFFFAOYSA-N 1 2 229.247 -0.218 20 30 BBEDLO C#CC[C@@H](NC(=O)Cn1cc[nH+]c1)C(=O)OC ZINC000846255542 588262792 /nfs/dbraw/zinc/26/27/92/588262792.db2.gz DSYZCAQBAHOZAW-SECBINFHSA-N 1 2 235.243 -0.436 20 30 BBEDLO C#CC[C@H](NC(=O)Cn1cc[nH+]c1)C(=O)OC ZINC000846255543 588262773 /nfs/dbraw/zinc/26/27/73/588262773.db2.gz DSYZCAQBAHOZAW-VIFPVBQESA-N 1 2 235.243 -0.436 20 30 BBEDLO C=C(C[NH+](C)C)C(=O)NCC(=O)NOCC ZINC000846491476 588267906 /nfs/dbraw/zinc/26/79/06/588267906.db2.gz RTBQKMLGOXUPGH-UHFFFAOYSA-N 1 2 229.280 -0.712 20 30 BBEDLO C#CC(=O)N1CC[NH+](CCOCCOC)CC1 ZINC000846619082 588279564 /nfs/dbraw/zinc/27/95/64/588279564.db2.gz CDMNWKJBTFFMEY-UHFFFAOYSA-N 1 2 240.303 -0.573 20 30 BBEDLO COC(C[NH+]1CCN(C(=O)CC#N)CC1)OC ZINC000846957754 588298575 /nfs/dbraw/zinc/29/85/75/588298575.db2.gz QKBPFHICRMYISJ-UHFFFAOYSA-N 1 2 241.291 -0.337 20 30 BBEDLO C=CCN1CC[C@@H]([NH+]2CCN(OC)CC2)C1=O ZINC000846972922 588299573 /nfs/dbraw/zinc/29/95/73/588299573.db2.gz VSYVCLYPKXURRQ-LLVKDONJSA-N 1 2 239.319 -0.048 20 30 BBEDLO C=CCN1CC[C@H]([NH+]2CCN(OC)CC2)C1=O ZINC000846972923 588299539 /nfs/dbraw/zinc/29/95/39/588299539.db2.gz VSYVCLYPKXURRQ-NSHDSACASA-N 1 2 239.319 -0.048 20 30 BBEDLO C=CCNC(=O)[C@H](C)[NH+]1CCN(OC)CC1 ZINC000846982703 588300160 /nfs/dbraw/zinc/30/01/60/588300160.db2.gz JHIKPRSLAIZAGA-JTQLQIEISA-N 1 2 227.308 -0.144 20 30 BBEDLO C=CCNC(=O)[C@@H](C)[NH+]1CCN(OC)CC1 ZINC000846982706 588300381 /nfs/dbraw/zinc/30/03/81/588300381.db2.gz JHIKPRSLAIZAGA-SNVBAGLBSA-N 1 2 227.308 -0.144 20 30 BBEDLO C=CCNC(=O)C[NH+]1CCN(OC)CC1 ZINC000846986428 588300474 /nfs/dbraw/zinc/30/04/74/588300474.db2.gz TYZNAXRGVMDGNG-UHFFFAOYSA-N 1 2 213.281 -0.532 20 30 BBEDLO C#CCNC(=O)[C@H](C)[NH+]1CCN(OC)CC1 ZINC000846986461 588300229 /nfs/dbraw/zinc/30/02/29/588300229.db2.gz UFBJNUHRXOUMDU-JTQLQIEISA-N 1 2 225.292 -0.697 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[NH+]1CCN(OC)CC1 ZINC000846986475 588300444 /nfs/dbraw/zinc/30/04/44/588300444.db2.gz UFBJNUHRXOUMDU-SNVBAGLBSA-N 1 2 225.292 -0.697 20 30 BBEDLO C=C(Cl)C[NH2+][C@]1(C(N)=O)CCOC1 ZINC000847051005 588305027 /nfs/dbraw/zinc/30/50/27/588305027.db2.gz FMDVSYQCGAVBMF-MRVPVSSYSA-N 1 2 204.657 -0.027 20 30 BBEDLO C=C(Cl)C[NH2+][C@@]1(C(N)=O)CCOC1 ZINC000847051016 588304878 /nfs/dbraw/zinc/30/48/78/588304878.db2.gz FMDVSYQCGAVBMF-QMMMGPOBSA-N 1 2 204.657 -0.027 20 30 BBEDLO C#CCN(CC#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000847177274 588308782 /nfs/dbraw/zinc/30/87/82/588308782.db2.gz ISBXYFJWPVCIHQ-UHFFFAOYSA-N 1 2 202.217 -0.062 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)c2[nH]c(=O)[nH]c2C)CC1 ZINC000847488741 588314356 /nfs/dbraw/zinc/31/43/56/588314356.db2.gz DBGXSPZMMNLIHX-UHFFFAOYSA-N 1 2 248.286 -0.185 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@@H]2CC[C@H]2C(N)=O)CC1 ZINC000847489597 588314079 /nfs/dbraw/zinc/31/40/79/588314079.db2.gz QMWSODFQIDUPCL-GHMZBOCLSA-N 1 2 249.314 -0.725 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(N)=O)CC1 ZINC000847489602 588314061 /nfs/dbraw/zinc/31/40/61/588314061.db2.gz QMWSODFQIDUPCL-MNOVXSKESA-N 1 2 249.314 -0.725 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)[C@H]2CC[C@@H]2C(N)=O)CC1 ZINC000847489603 588314472 /nfs/dbraw/zinc/31/44/72/588314472.db2.gz QMWSODFQIDUPCL-QWRGUYRKSA-N 1 2 249.314 -0.725 20 30 BBEDLO C#CC[NH+]1CCN(C(=O)C(C)(C)CO)CC1 ZINC000847489959 588314883 /nfs/dbraw/zinc/31/48/83/588314883.db2.gz WHQSRDNCTBZZHB-UHFFFAOYSA-N 1 2 224.304 -0.218 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)O[C@H]1CNOC1 ZINC000848059064 588351356 /nfs/dbraw/zinc/35/13/56/588351356.db2.gz BMYMUMDGPNQBLX-UWVGGRQHSA-N 1 2 224.260 -0.469 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)O[C@H]1CNOC1 ZINC000848059064 588351354 /nfs/dbraw/zinc/35/13/54/588351354.db2.gz BMYMUMDGPNQBLX-UWVGGRQHSA-N 1 2 224.260 -0.469 20 30 BBEDLO O=C(Cn1cc[nH+]c1)N[C@@H]1CCCN(O)C1=O ZINC000848131597 588359748 /nfs/dbraw/zinc/35/97/48/588359748.db2.gz ALDQQGMMQDPFEE-MRVPVSSYSA-N 1 2 238.247 -0.621 20 30 BBEDLO O=C(Cn1cc[nH+]c1)N[C@H]1CCCN(O)C1=O ZINC000848131598 588360305 /nfs/dbraw/zinc/36/03/05/588360305.db2.gz ALDQQGMMQDPFEE-QMMMGPOBSA-N 1 2 238.247 -0.621 20 30 BBEDLO C#C[C@@H]1CCC[N@H+](CN2C(=O)C(=O)N(C)C2=O)C1 ZINC000848492536 588387057 /nfs/dbraw/zinc/38/70/57/588387057.db2.gz DPEULOBCHCFNON-SECBINFHSA-N 1 2 249.270 -0.290 20 30 BBEDLO C#C[C@@H]1CCC[N@@H+](CN2C(=O)C(=O)N(C)C2=O)C1 ZINC000848492536 588387055 /nfs/dbraw/zinc/38/70/55/588387055.db2.gz DPEULOBCHCFNON-SECBINFHSA-N 1 2 249.270 -0.290 20 30 BBEDLO C#C[C@H]1CCC[N@H+](CN2C(=O)C(=O)N(C)C2=O)C1 ZINC000848492537 588386721 /nfs/dbraw/zinc/38/67/21/588386721.db2.gz DPEULOBCHCFNON-VIFPVBQESA-N 1 2 249.270 -0.290 20 30 BBEDLO C#C[C@H]1CCC[N@@H+](CN2C(=O)C(=O)N(C)C2=O)C1 ZINC000848492537 588386719 /nfs/dbraw/zinc/38/67/19/588386719.db2.gz DPEULOBCHCFNON-VIFPVBQESA-N 1 2 249.270 -0.290 20 30 BBEDLO CCNC(NCC(=O)NOCC)=[NH+]CC ZINC000849047978 588450849 /nfs/dbraw/zinc/45/08/49/588450849.db2.gz AHRIFBQVFNZOGL-UHFFFAOYSA-N 1 2 216.285 -0.371 20 30 BBEDLO C=CCNC(=[NH2+])NCC(=O)NOCC ZINC000849048884 588451384 /nfs/dbraw/zinc/45/13/84/588451384.db2.gz MWQWAIXPSCTJBJ-UHFFFAOYSA-N 1 2 200.242 -0.646 20 30 BBEDLO C=C(C)CNC(=[NH2+])NCC(=O)NOCC ZINC000849048931 588451480 /nfs/dbraw/zinc/45/14/80/588451480.db2.gz NSJWXHGQXHBXGD-UHFFFAOYSA-N 1 2 214.269 -0.256 20 30 BBEDLO CCONC(=O)CNC(NC1CC1)=[NH+]C ZINC000849050062 588451933 /nfs/dbraw/zinc/45/19/33/588451933.db2.gz XSDWEDKOHKHMJA-UHFFFAOYSA-N 1 2 214.269 -0.619 20 30 BBEDLO C#CCNC(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000849227653 588463580 /nfs/dbraw/zinc/46/35/80/588463580.db2.gz MSBWDQLABXFGQN-LLVKDONJSA-N 1 2 237.303 -0.264 20 30 BBEDLO C#CCNC(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000849227654 582843850 /nfs/dbraw/zinc/84/38/50/582843850.db2.gz MSBWDQLABXFGQN-NSHDSACASA-N 1 2 237.303 -0.264 20 30 BBEDLO C#CCOCC[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000851711181 588615515 /nfs/dbraw/zinc/61/55/15/588615515.db2.gz WQECLKMMMOJOKU-UHFFFAOYSA-N 1 2 246.332 -0.787 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)N(C)C)CC1 ZINC000851712811 588615762 /nfs/dbraw/zinc/61/57/62/588615762.db2.gz UKSFJJYSMSMPFW-UHFFFAOYSA-N 1 2 239.319 -0.065 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)NCC)CC1 ZINC000851717689 588616216 /nfs/dbraw/zinc/61/62/16/588616216.db2.gz NSDOUOYPRXXTEJ-UHFFFAOYSA-N 1 2 239.319 -0.017 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)COC)CC1 ZINC000851727325 588618550 /nfs/dbraw/zinc/61/85/50/588618550.db2.gz KIMITIQSIVZCSA-UHFFFAOYSA-N 1 2 240.303 -0.573 20 30 BBEDLO C#CCOCC[N@H+](C)CCS(C)(=O)=O ZINC000851749876 588622856 /nfs/dbraw/zinc/62/28/56/588622856.db2.gz PMDKZQUJRPZIKF-UHFFFAOYSA-N 1 2 219.306 -0.387 20 30 BBEDLO C#CCOCC[N@@H+](C)CCS(C)(=O)=O ZINC000851749876 588622855 /nfs/dbraw/zinc/62/28/55/588622855.db2.gz PMDKZQUJRPZIKF-UHFFFAOYSA-N 1 2 219.306 -0.387 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@H](C(=O)OC)C1 ZINC000851750831 588619227 /nfs/dbraw/zinc/61/92/27/588619227.db2.gz KUBMDOSPIXSDGB-JTQLQIEISA-N 1 2 227.260 -0.490 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000851750831 588619226 /nfs/dbraw/zinc/61/92/26/588619226.db2.gz KUBMDOSPIXSDGB-JTQLQIEISA-N 1 2 227.260 -0.490 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000851750832 588619210 /nfs/dbraw/zinc/61/92/10/588619210.db2.gz KUBMDOSPIXSDGB-SNVBAGLBSA-N 1 2 227.260 -0.490 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000851750832 588619209 /nfs/dbraw/zinc/61/92/09/588619209.db2.gz KUBMDOSPIXSDGB-SNVBAGLBSA-N 1 2 227.260 -0.490 20 30 BBEDLO C#CCOCC[NH+]1CCN(C[C@@H](C)O)CC1 ZINC000851751544 588623573 /nfs/dbraw/zinc/62/35/73/588623573.db2.gz TVKMIVMYYHUNEG-GFCCVEGCSA-N 1 2 226.320 -0.365 20 30 BBEDLO C#CCOCC[NH+]1CCN(C[C@H](C)O)CC1 ZINC000851751546 588623619 /nfs/dbraw/zinc/62/36/19/588623619.db2.gz TVKMIVMYYHUNEG-LBPRGKRZSA-N 1 2 226.320 -0.365 20 30 BBEDLO C#CCOCC[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000851765612 588624963 /nfs/dbraw/zinc/62/49/63/588624963.db2.gz VLCWQCBVHBZBDE-ZJUUUORDSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@H+]1C[C@H](O)C[C@H]1C(=O)OC ZINC000851765612 588624962 /nfs/dbraw/zinc/62/49/62/588624962.db2.gz VLCWQCBVHBZBDE-ZJUUUORDSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[NH+]1CCS(=O)CC1 ZINC000851767057 588624941 /nfs/dbraw/zinc/62/49/41/588624941.db2.gz VPXJHOCJPWBKTG-UHFFFAOYSA-N 1 2 201.291 -0.300 20 30 BBEDLO C#CCOCC[N@H+](CCOC)CC(=O)OC ZINC000851771702 588626009 /nfs/dbraw/zinc/62/60/09/588626009.db2.gz MMJMRXRGQBTYDZ-UHFFFAOYSA-N 1 2 229.276 -0.242 20 30 BBEDLO C#CCOCC[N@@H+](CCOC)CC(=O)OC ZINC000851771702 588626008 /nfs/dbraw/zinc/62/60/08/588626008.db2.gz MMJMRXRGQBTYDZ-UHFFFAOYSA-N 1 2 229.276 -0.242 20 30 BBEDLO C#CCOCC[N@H+]1CCNC(=O)C1(C)C ZINC000851773639 588625873 /nfs/dbraw/zinc/62/58/73/588625873.db2.gz YHMOVXDGALFCKX-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@@H+]1CCNC(=O)C1(C)C ZINC000851773639 588625872 /nfs/dbraw/zinc/62/58/72/588625872.db2.gz YHMOVXDGALFCKX-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@H](CNC(C)=O)C1 ZINC000851777165 588627155 /nfs/dbraw/zinc/62/71/55/588627155.db2.gz KBNBXYRUMZOCQP-GFCCVEGCSA-N 1 2 240.303 -0.527 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@H](CNC(C)=O)C1 ZINC000851777165 588627154 /nfs/dbraw/zinc/62/71/54/588627154.db2.gz KBNBXYRUMZOCQP-GFCCVEGCSA-N 1 2 240.303 -0.527 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000851777166 588627140 /nfs/dbraw/zinc/62/71/40/588627140.db2.gz KBNBXYRUMZOCQP-LBPRGKRZSA-N 1 2 240.303 -0.527 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000851777166 588627139 /nfs/dbraw/zinc/62/71/39/588627139.db2.gz KBNBXYRUMZOCQP-LBPRGKRZSA-N 1 2 240.303 -0.527 20 30 BBEDLO C#CCOCC[N@H+]1CCNC(=O)[C@@H]1CC ZINC000851780603 588627225 /nfs/dbraw/zinc/62/72/25/588627225.db2.gz YAKZAXVADIMGPF-JTQLQIEISA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@@H+]1CCNC(=O)[C@@H]1CC ZINC000851780603 588627224 /nfs/dbraw/zinc/62/72/24/588627224.db2.gz YAKZAXVADIMGPF-JTQLQIEISA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@H+]1CCNC(=O)[C@H]1CC ZINC000851780605 588627410 /nfs/dbraw/zinc/62/74/10/588627410.db2.gz YAKZAXVADIMGPF-SNVBAGLBSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@@H+]1CCNC(=O)[C@H]1CC ZINC000851780605 588627409 /nfs/dbraw/zinc/62/74/09/588627409.db2.gz YAKZAXVADIMGPF-SNVBAGLBSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000851781933 588628063 /nfs/dbraw/zinc/62/80/63/588628063.db2.gz IKFFMHJZHZTNCL-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@@H](C(=O)OCC)C1 ZINC000851781933 588628062 /nfs/dbraw/zinc/62/80/62/588628062.db2.gz IKFFMHJZHZTNCL-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000851781934 588628089 /nfs/dbraw/zinc/62/80/89/588628089.db2.gz IKFFMHJZHZTNCL-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@H](C(=O)OCC)C1 ZINC000851781934 588628088 /nfs/dbraw/zinc/62/80/88/588628088.db2.gz IKFFMHJZHZTNCL-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CC[N@@H+](CC#CC)CCN1C(=O)CN(C)C1=O ZINC000851785192 588628156 /nfs/dbraw/zinc/62/81/56/588628156.db2.gz OLXSVHRPKDWVJV-UHFFFAOYSA-N 1 2 247.298 -0.161 20 30 BBEDLO C#CC[N@H+](CC#CC)CCN1C(=O)CN(C)C1=O ZINC000851785192 588628155 /nfs/dbraw/zinc/62/81/55/588628155.db2.gz OLXSVHRPKDWVJV-UHFFFAOYSA-N 1 2 247.298 -0.161 20 30 BBEDLO C#CC[N@H+](CC)[C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000851798997 588630386 /nfs/dbraw/zinc/63/03/86/588630386.db2.gz JSZZRHJGQLHVMR-ZJUUUORDSA-N 1 2 231.317 -0.247 20 30 BBEDLO C#CC[N@@H+](CC)[C@@H]1CS(=O)(=O)C[C@@H]1OC ZINC000851798997 588630385 /nfs/dbraw/zinc/63/03/85/588630385.db2.gz JSZZRHJGQLHVMR-ZJUUUORDSA-N 1 2 231.317 -0.247 20 30 BBEDLO C#CCOCC[N@H+]1CCN(C2CC2)C(=O)C1 ZINC000851800623 588630707 /nfs/dbraw/zinc/63/07/07/588630707.db2.gz MXLSMLPRPAXLPQ-UHFFFAOYSA-N 1 2 222.288 -0.057 20 30 BBEDLO C#CCOCC[N@@H+]1CCN(C2CC2)C(=O)C1 ZINC000851800623 588630706 /nfs/dbraw/zinc/63/07/06/588630706.db2.gz MXLSMLPRPAXLPQ-UHFFFAOYSA-N 1 2 222.288 -0.057 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000851804467 588631134 /nfs/dbraw/zinc/63/11/34/588631134.db2.gz QRIBATBQHDFGNK-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@H](CC(=O)OC)C1 ZINC000851804467 588631133 /nfs/dbraw/zinc/63/11/33/588631133.db2.gz QRIBATBQHDFGNK-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000851804469 588631314 /nfs/dbraw/zinc/63/13/14/588631314.db2.gz QRIBATBQHDFGNK-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@@H+]1CCO[C@@H](CC(=O)OC)C1 ZINC000851804469 588631313 /nfs/dbraw/zinc/63/13/13/588631313.db2.gz QRIBATBQHDFGNK-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)NC)CC1 ZINC000851851998 588635081 /nfs/dbraw/zinc/63/50/81/588635081.db2.gz XAMGUQBNPHUBLC-UHFFFAOYSA-N 1 2 225.292 -0.407 20 30 BBEDLO C#CC[NH+]1CCN(Cc2nc[nH]n2)CC1 ZINC000851870519 588637095 /nfs/dbraw/zinc/63/70/95/588637095.db2.gz GXFDWBOGLNBWQT-UHFFFAOYSA-N 1 2 205.265 -0.445 20 30 BBEDLO C#CC[NH+]1CCN(Cc2nnc[nH]2)CC1 ZINC000851870519 588637094 /nfs/dbraw/zinc/63/70/94/588637094.db2.gz GXFDWBOGLNBWQT-UHFFFAOYSA-N 1 2 205.265 -0.445 20 30 BBEDLO C#CCC[NH+]1CCN(CCc2c[nH]nn2)CC1 ZINC000851872489 588637737 /nfs/dbraw/zinc/63/77/37/588637737.db2.gz FDANHZIZBXCHRZ-UHFFFAOYSA-N 1 2 233.319 -0.012 20 30 BBEDLO C#CCNC(=O)CC[N@H+](C)Cc1ncc[nH]1 ZINC000851873683 645469883 /nfs/dbraw/zinc/46/98/83/645469883.db2.gz JGADZMNGBPATRK-UHFFFAOYSA-N 1 2 220.276 -0.019 20 30 BBEDLO C#CCNC(=O)CC[N@@H+](C)Cc1ncc[nH]1 ZINC000851873683 645469874 /nfs/dbraw/zinc/46/98/74/645469874.db2.gz JGADZMNGBPATRK-UHFFFAOYSA-N 1 2 220.276 -0.019 20 30 BBEDLO C#CCNC(=O)CN(C)Cc1[nH]cc[nH+]1 ZINC000851875024 588638125 /nfs/dbraw/zinc/63/81/25/588638125.db2.gz LMFFOIAEZFESAC-UHFFFAOYSA-N 1 2 206.249 -0.409 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)[C@@H](C)O)CC1 ZINC000851883175 588639423 /nfs/dbraw/zinc/63/94/23/588639423.db2.gz CFNVKVPUYGUCBK-LLVKDONJSA-N 1 2 240.303 -0.839 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)[C@H](C)O)CC1 ZINC000851883178 588639474 /nfs/dbraw/zinc/63/94/74/588639474.db2.gz CFNVKVPUYGUCBK-NSHDSACASA-N 1 2 240.303 -0.839 20 30 BBEDLO C#CCOCC[N@@H+]1CCSC[C@@H]1C(N)=O ZINC000851884618 588640177 /nfs/dbraw/zinc/64/01/77/588640177.db2.gz SUEDZAINEAOTBT-SECBINFHSA-N 1 2 228.317 -0.461 20 30 BBEDLO C#CCOCC[N@H+]1CCSC[C@@H]1C(N)=O ZINC000851884618 588640176 /nfs/dbraw/zinc/64/01/76/588640176.db2.gz SUEDZAINEAOTBT-SECBINFHSA-N 1 2 228.317 -0.461 20 30 BBEDLO C#CCOCC[N@@H+]1CCSC[C@H]1C(N)=O ZINC000851884619 588639766 /nfs/dbraw/zinc/63/97/66/588639766.db2.gz SUEDZAINEAOTBT-VIFPVBQESA-N 1 2 228.317 -0.461 20 30 BBEDLO C#CCOCC[N@H+]1CCSC[C@H]1C(N)=O ZINC000851884619 588639765 /nfs/dbraw/zinc/63/97/65/588639765.db2.gz SUEDZAINEAOTBT-VIFPVBQESA-N 1 2 228.317 -0.461 20 30 BBEDLO C#CCOCC[N@@H+]1CCN(CCOC)C(=O)C1 ZINC000851887449 588640703 /nfs/dbraw/zinc/64/07/03/588640703.db2.gz PNNRVBKVDKSVLI-UHFFFAOYSA-N 1 2 240.303 -0.573 20 30 BBEDLO C#CCOCC[N@H+]1CCN(CCOC)C(=O)C1 ZINC000851887449 588640702 /nfs/dbraw/zinc/64/07/02/588640702.db2.gz PNNRVBKVDKSVLI-UHFFFAOYSA-N 1 2 240.303 -0.573 20 30 BBEDLO C#CCOCC[N@@H+]1CCN(CC)C(=O)C1 ZINC000851935792 588645697 /nfs/dbraw/zinc/64/56/97/588645697.db2.gz XKDJXKMFESDHGG-UHFFFAOYSA-N 1 2 210.277 -0.200 20 30 BBEDLO C#CCOCC[N@H+]1CCN(CC)C(=O)C1 ZINC000851935792 588645696 /nfs/dbraw/zinc/64/56/96/588645696.db2.gz XKDJXKMFESDHGG-UHFFFAOYSA-N 1 2 210.277 -0.200 20 30 BBEDLO C#C[C@H]([NH2+][C@@H]1CON(CC)C1=O)[C@@H]1CCCO1 ZINC000851951174 588647099 /nfs/dbraw/zinc/64/70/99/588647099.db2.gz VORHBIKRKYWMON-AXFHLTTASA-N 1 2 238.287 -0.081 20 30 BBEDLO C#C[C@H]([NH2+][C@H]1CON(CC)C1=O)[C@@H]1CCCO1 ZINC000851951175 588647185 /nfs/dbraw/zinc/64/71/85/588647185.db2.gz VORHBIKRKYWMON-DCAQKATOSA-N 1 2 238.287 -0.081 20 30 BBEDLO C#C[C@H]([NH2+][C@H]1CON(CC)C1=O)[C@H]1CCCO1 ZINC000851951176 588647243 /nfs/dbraw/zinc/64/72/43/588647243.db2.gz VORHBIKRKYWMON-GARJFASQSA-N 1 2 238.287 -0.081 20 30 BBEDLO C#C[C@H]([NH2+][C@@H]1CON(CC)C1=O)[C@H]1CCCO1 ZINC000851951177 588647120 /nfs/dbraw/zinc/64/71/20/588647120.db2.gz VORHBIKRKYWMON-HBNTYKKESA-N 1 2 238.287 -0.081 20 30 BBEDLO C#CCOCC[N@H+]1CCN(C)C(=O)[C@@H]1C ZINC000851956584 588648067 /nfs/dbraw/zinc/64/80/67/588648067.db2.gz HWMHJDOWCWJBLP-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CCN(C)C(=O)[C@@H]1C ZINC000851956584 588648066 /nfs/dbraw/zinc/64/80/66/588648066.db2.gz HWMHJDOWCWJBLP-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@H+]1CCN(C)C(=O)[C@H]1C ZINC000851956586 588647969 /nfs/dbraw/zinc/64/79/69/588647969.db2.gz HWMHJDOWCWJBLP-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CCN(C)C(=O)[C@H]1C ZINC000851956586 588647968 /nfs/dbraw/zinc/64/79/68/588647968.db2.gz HWMHJDOWCWJBLP-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000851964747 588648452 /nfs/dbraw/zinc/64/84/52/588648452.db2.gz GAMMHHZIZQIHCR-GHMZBOCLSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@H+]1CCC[C@@H](O)[C@@H]1C(=O)OC ZINC000851964747 588648451 /nfs/dbraw/zinc/64/84/51/588648451.db2.gz GAMMHHZIZQIHCR-GHMZBOCLSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000851964748 588648268 /nfs/dbraw/zinc/64/82/68/588648268.db2.gz GAMMHHZIZQIHCR-MNOVXSKESA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000851964748 588648267 /nfs/dbraw/zinc/64/82/67/588648267.db2.gz GAMMHHZIZQIHCR-MNOVXSKESA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000851964749 588648463 /nfs/dbraw/zinc/64/84/63/588648463.db2.gz GAMMHHZIZQIHCR-QWRGUYRKSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000851964749 588648462 /nfs/dbraw/zinc/64/84/62/588648462.db2.gz GAMMHHZIZQIHCR-QWRGUYRKSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000851964750 588648239 /nfs/dbraw/zinc/64/82/39/588648239.db2.gz GAMMHHZIZQIHCR-WDEREUQCSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000851964750 588648238 /nfs/dbraw/zinc/64/82/38/588648238.db2.gz GAMMHHZIZQIHCR-WDEREUQCSA-N 1 2 241.287 -0.366 20 30 BBEDLO C#CCOCC[N@@H+]1CC(=O)N(C)C[C@@H]1C ZINC000851967937 582986064 /nfs/dbraw/zinc/98/60/64/582986064.db2.gz HQKFZUCLDAMUEO-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@H+]1CC(=O)N(C)C[C@@H]1C ZINC000851967937 582986062 /nfs/dbraw/zinc/98/60/62/582986062.db2.gz HQKFZUCLDAMUEO-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CC(=O)N(C)C[C@H]1C ZINC000851967938 582986400 /nfs/dbraw/zinc/98/64/00/582986400.db2.gz HQKFZUCLDAMUEO-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@H+]1CC(=O)N(C)C[C@H]1C ZINC000851967938 582986399 /nfs/dbraw/zinc/98/63/99/582986399.db2.gz HQKFZUCLDAMUEO-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@H+]1CCc2nn[nH]c2C1 ZINC000851973948 588650223 /nfs/dbraw/zinc/65/02/23/588650223.db2.gz NOBSGJKDTFRBOO-UHFFFAOYSA-N 1 2 206.249 -0.187 20 30 BBEDLO C#CCOCC[N@@H+]1CCc2nn[nH]c2C1 ZINC000851973948 588650222 /nfs/dbraw/zinc/65/02/22/588650222.db2.gz NOBSGJKDTFRBOO-UHFFFAOYSA-N 1 2 206.249 -0.187 20 30 BBEDLO C#CCOCC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000851977263 588650631 /nfs/dbraw/zinc/65/06/31/588650631.db2.gz VLCWQCBVHBZBDE-NXEZZACHSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000851977263 588650630 /nfs/dbraw/zinc/65/06/30/588650630.db2.gz VLCWQCBVHBZBDE-NXEZZACHSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000851977264 588650566 /nfs/dbraw/zinc/65/05/66/588650566.db2.gz VLCWQCBVHBZBDE-UWVGGRQHSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC ZINC000851977264 588650565 /nfs/dbraw/zinc/65/05/65/588650565.db2.gz VLCWQCBVHBZBDE-UWVGGRQHSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000851977265 588650745 /nfs/dbraw/zinc/65/07/45/588650745.db2.gz VLCWQCBVHBZBDE-VHSXEESVSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CCOCC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000851977265 588650744 /nfs/dbraw/zinc/65/07/44/588650744.db2.gz VLCWQCBVHBZBDE-VHSXEESVSA-N 1 2 227.260 -0.756 20 30 BBEDLO C#CC[N@H+](C)CC(=O)Nc1cnccn1 ZINC000851977631 588650353 /nfs/dbraw/zinc/65/03/53/588650353.db2.gz FKECIAJDUCQATQ-UHFFFAOYSA-N 1 2 204.233 -0.020 20 30 BBEDLO C#CC[N@@H+](C)CC(=O)Nc1cnccn1 ZINC000851977631 588650352 /nfs/dbraw/zinc/65/03/52/588650352.db2.gz FKECIAJDUCQATQ-UHFFFAOYSA-N 1 2 204.233 -0.020 20 30 BBEDLO C#CC[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851979299 588651138 /nfs/dbraw/zinc/65/11/38/588651138.db2.gz YTNGJTAWOGTBCC-UHFFFAOYSA-N 1 2 228.273 -0.008 20 30 BBEDLO C#CC[N@@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000851979299 588651137 /nfs/dbraw/zinc/65/11/37/588651137.db2.gz YTNGJTAWOGTBCC-UHFFFAOYSA-N 1 2 228.273 -0.008 20 30 BBEDLO C#CCOCC[N@@H+]1CC(=O)NCC1(C)C ZINC000852013176 588655407 /nfs/dbraw/zinc/65/54/07/588655407.db2.gz CDYBUFWVKACFGZ-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@H+]1CC(=O)NCC1(C)C ZINC000852013176 588655406 /nfs/dbraw/zinc/65/54/06/588655406.db2.gz CDYBUFWVKACFGZ-UHFFFAOYSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCOCC[N@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000852014594 588655547 /nfs/dbraw/zinc/65/55/47/588655547.db2.gz OFTRYBAIPHXSJZ-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CC(=O)N(C)[C@@H](C)C1 ZINC000852014594 588655546 /nfs/dbraw/zinc/65/55/46/588655546.db2.gz OFTRYBAIPHXSJZ-JTQLQIEISA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000852014595 588653254 /nfs/dbraw/zinc/65/32/54/588653254.db2.gz OFTRYBAIPHXSJZ-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CC(=O)N(C)[C@H](C)C1 ZINC000852014595 588653253 /nfs/dbraw/zinc/65/32/53/588653253.db2.gz OFTRYBAIPHXSJZ-SNVBAGLBSA-N 1 2 210.277 -0.201 20 30 BBEDLO C#CCOCC[N@@H+]1CCOC[C@H]1CC(=O)OC ZINC000852049700 588657807 /nfs/dbraw/zinc/65/78/07/588657807.db2.gz DLXGJAQZOSYHKN-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@H+]1CCOC[C@H]1CC(=O)OC ZINC000852049700 588657806 /nfs/dbraw/zinc/65/78/06/588657806.db2.gz DLXGJAQZOSYHKN-LLVKDONJSA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@@H+]1CCOC[C@@H]1CC(=O)OC ZINC000852049702 588658024 /nfs/dbraw/zinc/65/80/24/588658024.db2.gz DLXGJAQZOSYHKN-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCOCC[N@H+]1CCOC[C@@H]1CC(=O)OC ZINC000852049702 588658023 /nfs/dbraw/zinc/65/80/23/588658023.db2.gz DLXGJAQZOSYHKN-NSHDSACASA-N 1 2 241.287 -0.100 20 30 BBEDLO C#CCNC(=O)CN1CCn2c[nH+]cc2C1 ZINC000852061237 588658537 /nfs/dbraw/zinc/65/85/37/588658537.db2.gz LAGBDQCCKDDABP-UHFFFAOYSA-N 1 2 218.260 -0.552 20 30 BBEDLO C#C[C@@](C)(CC)[NH2+]Cc1nc(N)nc(N)n1 ZINC000852098452 588662467 /nfs/dbraw/zinc/66/24/67/588662467.db2.gz NURGERMJBAQWAY-JTQLQIEISA-N 1 2 220.280 -0.073 20 30 BBEDLO C#C[C@](C)(CC)[NH2+]Cc1nc(N)nc(N)n1 ZINC000852098453 588662227 /nfs/dbraw/zinc/66/22/27/588662227.db2.gz NURGERMJBAQWAY-SNVBAGLBSA-N 1 2 220.280 -0.073 20 30 BBEDLO C#CCOCC[NH+]1CCN(C(=O)CC#N)CC1 ZINC000852125191 588665821 /nfs/dbraw/zinc/66/58/21/588665821.db2.gz FPKCWNBGPWVQFG-UHFFFAOYSA-N 1 2 235.287 -0.306 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@H](COC)OC ZINC000852163583 588668965 /nfs/dbraw/zinc/66/89/65/588668965.db2.gz FDFIGRYVPBXSKU-GHMZBOCLSA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@H](COC)OC ZINC000852163583 588668964 /nfs/dbraw/zinc/66/89/64/588668964.db2.gz FDFIGRYVPBXSKU-GHMZBOCLSA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@@H]1COCC[N@@H+]1C[C@@H](COC)OC ZINC000852163585 588668829 /nfs/dbraw/zinc/66/88/29/588668829.db2.gz FDFIGRYVPBXSKU-MNOVXSKESA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@@H]1COCC[N@H+]1C[C@@H](COC)OC ZINC000852163585 588668828 /nfs/dbraw/zinc/66/88/28/588668828.db2.gz FDFIGRYVPBXSKU-MNOVXSKESA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@@H](COC)OC ZINC000852163586 588668826 /nfs/dbraw/zinc/66/88/26/588668826.db2.gz FDFIGRYVPBXSKU-QWRGUYRKSA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@@H](COC)OC ZINC000852163586 588668825 /nfs/dbraw/zinc/66/88/25/588668825.db2.gz FDFIGRYVPBXSKU-QWRGUYRKSA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@H]1COCC[N@@H+]1C[C@H](COC)OC ZINC000852163588 588668923 /nfs/dbraw/zinc/66/89/23/588668923.db2.gz FDFIGRYVPBXSKU-WDEREUQCSA-N 1 2 213.277 -0.018 20 30 BBEDLO C#C[C@H]1COCC[N@H+]1C[C@H](COC)OC ZINC000852163588 588668922 /nfs/dbraw/zinc/66/89/22/588668922.db2.gz FDFIGRYVPBXSKU-WDEREUQCSA-N 1 2 213.277 -0.018 20 30 BBEDLO 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BBEDLO C#CCNC(=O)[C@H](C)[N@@H+](C)Cc1n[nH]c(=O)o1 ZINC000852190928 588671072 /nfs/dbraw/zinc/67/10/72/588671072.db2.gz IFKYTJSERUPQNT-ZETCQYMHSA-N 1 2 238.247 -0.655 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000852190928 588671071 /nfs/dbraw/zinc/67/10/71/588671071.db2.gz IFKYTJSERUPQNT-ZETCQYMHSA-N 1 2 238.247 -0.655 20 30 BBEDLO C#CCOCC[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000852212498 588672416 /nfs/dbraw/zinc/67/24/16/588672416.db2.gz AWXSKSHOXLZOKN-QWRGUYRKSA-N 1 2 241.287 -0.102 20 30 BBEDLO C#CCOCC[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 ZINC000852212498 588672415 /nfs/dbraw/zinc/67/24/15/588672415.db2.gz AWXSKSHOXLZOKN-QWRGUYRKSA-N 1 2 241.287 -0.102 20 30 BBEDLO C#CCNC(=O)CN(C)Cc1c[nH]c[nH+]1 ZINC000852284801 588674685 /nfs/dbraw/zinc/67/46/85/588674685.db2.gz TUCMUWBKVSMIOS-UHFFFAOYSA-N 1 2 206.249 -0.409 20 30 BBEDLO C#CCNC(=O)CN(C)Cc1c[nH+]c[nH]1 ZINC000852284801 588674684 /nfs/dbraw/zinc/67/46/84/588674684.db2.gz TUCMUWBKVSMIOS-UHFFFAOYSA-N 1 2 206.249 -0.409 20 30 BBEDLO C#CCNC(=O)[C@@H](C)N(C)Cc1c[nH+]c[nH]1 ZINC000852285076 588676022 /nfs/dbraw/zinc/67/60/22/588676022.db2.gz ZGYBUCHMJKJZSO-SECBINFHSA-N 1 2 220.276 -0.021 20 30 BBEDLO C#CCNC(=O)[C@H](C)N(C)Cc1c[nH+]c[nH]1 ZINC000852285077 588675503 /nfs/dbraw/zinc/67/55/03/588675503.db2.gz ZGYBUCHMJKJZSO-VIFPVBQESA-N 1 2 220.276 -0.021 20 30 BBEDLO COCC[N@@H+](CCF)CC(=O)NCCC#N ZINC000852483082 588684808 /nfs/dbraw/zinc/68/48/08/588684808.db2.gz BEFUJGFTCSJKKA-UHFFFAOYSA-N 1 2 231.271 -0.066 20 30 BBEDLO COCC[N@H+](CCF)CC(=O)NCCC#N ZINC000852483082 588684807 /nfs/dbraw/zinc/68/48/07/588684807.db2.gz BEFUJGFTCSJKKA-UHFFFAOYSA-N 1 2 231.271 -0.066 20 30 BBEDLO COCC[N@@H+](CCF)CC(=O)NCC#N ZINC000852483939 588685006 /nfs/dbraw/zinc/68/50/06/588685006.db2.gz RZWJDEKUDKZOEF-UHFFFAOYSA-N 1 2 217.244 -0.456 20 30 BBEDLO COCC[N@H+](CCF)CC(=O)NCC#N ZINC000852483939 588685005 /nfs/dbraw/zinc/68/50/05/588685005.db2.gz RZWJDEKUDKZOEF-UHFFFAOYSA-N 1 2 217.244 -0.456 20 30 BBEDLO 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224.304 -0.171 20 30 BBEDLO C#CC[C@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000854541576 588792109 /nfs/dbraw/zinc/79/21/09/588792109.db2.gz JGKCLGUDYBJBBS-SNVBAGLBSA-N 1 2 224.304 -0.171 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000854685742 588801308 /nfs/dbraw/zinc/80/13/08/588801308.db2.gz NWOJCQQZOOZENJ-HTQZYQBOSA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000854685743 588801104 /nfs/dbraw/zinc/80/11/04/588801104.db2.gz NWOJCQQZOOZENJ-JGVFFNPUSA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@@H]1CCn2cc[nH+]c21 ZINC000854685744 588801124 /nfs/dbraw/zinc/80/11/24/588801124.db2.gz NWOJCQQZOOZENJ-SFYZADRCSA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@H]1CCn2cc[nH+]c21 ZINC000854685745 588801109 /nfs/dbraw/zinc/80/11/09/588801109.db2.gz NWOJCQQZOOZENJ-YUMQZZPRSA-N 1 2 207.233 -0.009 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCOCCN1 ZINC000854691294 588801641 /nfs/dbraw/zinc/80/16/41/588801641.db2.gz FDFOFTJHLAADHV-NSHDSACASA-N 1 2 237.303 -0.553 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCOCCN1 ZINC000854691294 588801640 /nfs/dbraw/zinc/80/16/40/588801640.db2.gz FDFOFTJHLAADHV-NSHDSACASA-N 1 2 237.303 -0.553 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000854768925 588806525 /nfs/dbraw/zinc/80/65/25/588806525.db2.gz BFHJAKIDXWVMRZ-NXEZZACHSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000854768926 588806536 /nfs/dbraw/zinc/80/65/36/588806536.db2.gz BFHJAKIDXWVMRZ-UWVGGRQHSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H]1CCc2[nH+]ccn2C1 ZINC000854768927 588806521 /nfs/dbraw/zinc/80/65/21/588806521.db2.gz BFHJAKIDXWVMRZ-VHSXEESVSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1CCc2[nH+]ccn2C1 ZINC000854768928 588806580 /nfs/dbraw/zinc/80/65/80/588806580.db2.gz BFHJAKIDXWVMRZ-ZJUUUORDSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000854769477 588806606 /nfs/dbraw/zinc/80/66/06/588806606.db2.gz MMTLITVFOJESJU-JTQLQIEISA-N 1 2 221.260 -0.226 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCCn1cc[nH+]c1 ZINC000854769478 588806509 /nfs/dbraw/zinc/80/65/09/588806509.db2.gz MMTLITVFOJESJU-SNVBAGLBSA-N 1 2 221.260 -0.226 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000854773182 588807476 /nfs/dbraw/zinc/80/74/76/588807476.db2.gz GEXNZSWEULCWAZ-MRVPVSSYSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000854773182 588807475 /nfs/dbraw/zinc/80/74/75/588807475.db2.gz GEXNZSWEULCWAZ-MRVPVSSYSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCc1c[nH]c[nH+]1 ZINC000854773184 588807453 /nfs/dbraw/zinc/80/74/53/588807453.db2.gz GEXNZSWEULCWAZ-QMMMGPOBSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCc1c[nH+]c[nH]1 ZINC000854773184 588807452 /nfs/dbraw/zinc/80/74/52/588807452.db2.gz GEXNZSWEULCWAZ-QMMMGPOBSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@@H](CO)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000854774992 583092138 /nfs/dbraw/zinc/09/21/38/583092138.db2.gz BUGXJTKXRAKDNK-JTQLQIEISA-N 1 2 240.303 -0.793 20 30 BBEDLO C#C[C@H](CO)NC(=O)C(C)(C)[NH+]1CCOCC1 ZINC000854774993 583092398 /nfs/dbraw/zinc/09/23/98/583092398.db2.gz BUGXJTKXRAKDNK-SNVBAGLBSA-N 1 2 240.303 -0.793 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000854775383 583093282 /nfs/dbraw/zinc/09/32/82/583093282.db2.gz JPTGFMZNFSRDTD-MRVPVSSYSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCc1[nH]cc[nH+]1 ZINC000854775384 583093094 /nfs/dbraw/zinc/09/30/94/583093094.db2.gz JPTGFMZNFSRDTD-QMMMGPOBSA-N 1 2 207.233 -0.547 20 30 BBEDLO C#C[C@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000854775563 588807750 /nfs/dbraw/zinc/80/77/50/588807750.db2.gz NRIJVFTVFBFCPA-MRVPVSSYSA-N 1 2 221.260 -0.202 20 30 BBEDLO C#C[C@@H](CO)NC(=O)C(C)(C)c1c[nH]c[nH+]1 ZINC000854775564 588807779 /nfs/dbraw/zinc/80/77/79/588807779.db2.gz NRIJVFTVFBFCPA-QMMMGPOBSA-N 1 2 221.260 -0.202 20 30 BBEDLO C#C[C@H](CO)NC(=O)CCc1c[nH+]cn1C ZINC000854775762 583092451 /nfs/dbraw/zinc/09/24/51/583092451.db2.gz SHDMDIGLCCTFKL-SECBINFHSA-N 1 2 221.260 -0.537 20 30 BBEDLO C#C[C@@H](CO)NC(=O)CCc1c[nH+]cn1C ZINC000854775763 583092638 /nfs/dbraw/zinc/09/26/38/583092638.db2.gz SHDMDIGLCCTFKL-VIFPVBQESA-N 1 2 221.260 -0.537 20 30 BBEDLO C#C[C@H](CO)NC(=O)Cc1[nH+]c[nH]c1C ZINC000854775847 588808145 /nfs/dbraw/zinc/80/81/45/588808145.db2.gz UQZCJPYUZYCHNN-MRVPVSSYSA-N 1 2 207.233 -0.629 20 30 BBEDLO C#C[C@H](CO)NC(=O)Cc1[nH]c[nH+]c1C ZINC000854775847 588808144 /nfs/dbraw/zinc/80/81/44/588808144.db2.gz UQZCJPYUZYCHNN-MRVPVSSYSA-N 1 2 207.233 -0.629 20 30 BBEDLO C#C[C@@H](CO)NC(=O)Cc1[nH+]c[nH]c1C ZINC000854775848 588807984 /nfs/dbraw/zinc/80/79/84/588807984.db2.gz UQZCJPYUZYCHNN-QMMMGPOBSA-N 1 2 207.233 -0.629 20 30 BBEDLO C#C[C@@H](CO)NC(=O)Cc1[nH]c[nH+]c1C ZINC000854775848 588807983 /nfs/dbraw/zinc/80/79/83/588807983.db2.gz UQZCJPYUZYCHNN-QMMMGPOBSA-N 1 2 207.233 -0.629 20 30 BBEDLO C#C[C@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000854776235 588808110 /nfs/dbraw/zinc/80/81/10/588808110.db2.gz CLOYVQAYWPCEJT-SECBINFHSA-N 1 2 210.277 -0.562 20 30 BBEDLO C#C[C@@H](CO)NC(=O)C[NH+]1CC(C)(C)C1 ZINC000854776236 588807981 /nfs/dbraw/zinc/80/79/81/588807981.db2.gz CLOYVQAYWPCEJT-VIFPVBQESA-N 1 2 210.277 -0.562 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000854776960 583092857 /nfs/dbraw/zinc/09/28/57/583092857.db2.gz RYKHQQNDVUXNHQ-NXEZZACHSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000854776961 583092444 /nfs/dbraw/zinc/09/24/44/583092444.db2.gz RYKHQQNDVUXNHQ-UWVGGRQHSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H]1CCc2c[nH+]cn2C1 ZINC000854776962 583092394 /nfs/dbraw/zinc/09/23/94/583092394.db2.gz RYKHQQNDVUXNHQ-VHSXEESVSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1CCc2c[nH+]cn2C1 ZINC000854776963 583092611 /nfs/dbraw/zinc/09/26/11/583092611.db2.gz RYKHQQNDVUXNHQ-ZJUUUORDSA-N 1 2 233.271 -0.444 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000854778104 588808664 /nfs/dbraw/zinc/80/86/64/588808664.db2.gz RLGSNNRTBIGRNI-BDAKNGLRSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000854778104 588808663 /nfs/dbraw/zinc/80/86/63/588808663.db2.gz RLGSNNRTBIGRNI-BDAKNGLRSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000854778105 588808754 /nfs/dbraw/zinc/80/87/54/588808754.db2.gz RLGSNNRTBIGRNI-DTWKUNHWSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000854778105 588808753 /nfs/dbraw/zinc/80/87/53/588808753.db2.gz RLGSNNRTBIGRNI-DTWKUNHWSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH]c[nH+]1 ZINC000854778106 588808609 /nfs/dbraw/zinc/80/86/09/588808609.db2.gz RLGSNNRTBIGRNI-IUCAKERBSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H](C)Cc1c[nH+]c[nH]1 ZINC000854778106 588808608 /nfs/dbraw/zinc/80/86/08/588808608.db2.gz RLGSNNRTBIGRNI-IUCAKERBSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H](C)Cc1c[nH]c[nH+]1 ZINC000854778107 588808692 /nfs/dbraw/zinc/80/86/92/588808692.db2.gz RLGSNNRTBIGRNI-RKDXNWHRSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H](C)Cc1c[nH+]c[nH]1 ZINC000854778107 588808691 /nfs/dbraw/zinc/80/86/91/588808691.db2.gz RLGSNNRTBIGRNI-RKDXNWHRSA-N 1 2 221.260 -0.301 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000854778409 588808709 /nfs/dbraw/zinc/80/87/09/588808709.db2.gz WBJJVDMZJKRSII-BDAKNGLRSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000854778409 588808708 /nfs/dbraw/zinc/80/87/08/588808708.db2.gz WBJJVDMZJKRSII-BDAKNGLRSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000854778410 588808778 /nfs/dbraw/zinc/80/87/78/588808778.db2.gz WBJJVDMZJKRSII-DTWKUNHWSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000854778410 588808777 /nfs/dbraw/zinc/80/87/77/588808777.db2.gz WBJJVDMZJKRSII-DTWKUNHWSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000854778411 588808741 /nfs/dbraw/zinc/80/87/41/588808741.db2.gz WBJJVDMZJKRSII-IUCAKERBSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000854778411 588808740 /nfs/dbraw/zinc/80/87/40/588808740.db2.gz WBJJVDMZJKRSII-IUCAKERBSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000854778412 583093301 /nfs/dbraw/zinc/09/33/01/583093301.db2.gz WBJJVDMZJKRSII-RKDXNWHRSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 ZINC000854778412 583093300 /nfs/dbraw/zinc/09/33/00/583093300.db2.gz WBJJVDMZJKRSII-RKDXNWHRSA-N 1 2 233.271 -0.375 20 30 BBEDLO C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000854778624 588808682 /nfs/dbraw/zinc/80/86/82/588808682.db2.gz YVHONYMXXXZRSO-IVZWLZJFSA-N 1 2 233.271 -0.366 20 30 BBEDLO C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1c1c[nH+]cn1C ZINC000854778625 588808805 /nfs/dbraw/zinc/80/88/05/588808805.db2.gz YVHONYMXXXZRSO-OPRDCNLKSA-N 1 2 233.271 -0.366 20 30 BBEDLO C#C[C@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000854778894 588809000 /nfs/dbraw/zinc/80/90/00/588809000.db2.gz KTIDOWMLUYUMBA-NXEZZACHSA-N 1 2 221.260 -0.056 20 30 BBEDLO C#C[C@@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000854778895 588808906 /nfs/dbraw/zinc/80/89/06/588808906.db2.gz KTIDOWMLUYUMBA-UWVGGRQHSA-N 1 2 221.260 -0.056 20 30 BBEDLO C#C[C@H](CO)NC(=O)C[C@H](C)n1cc[nH+]c1 ZINC000854778896 588808888 /nfs/dbraw/zinc/80/88/88/588808888.db2.gz KTIDOWMLUYUMBA-VHSXEESVSA-N 1 2 221.260 -0.056 20 30 BBEDLO C#C[C@@H](CO)NC(=O)C[C@@H](C)n1cc[nH+]c1 ZINC000854778897 588808993 /nfs/dbraw/zinc/80/89/93/588808993.db2.gz KTIDOWMLUYUMBA-ZJUUUORDSA-N 1 2 221.260 -0.056 20 30 BBEDLO C#C[C@@H](CO)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000854779306 588808940 /nfs/dbraw/zinc/80/89/40/588808940.db2.gz VDYUPPIBLHHYNJ-JTQLQIEISA-N 1 2 247.298 -0.128 20 30 BBEDLO C#C[C@H](CO)NC(=O)Cc1cn2c([nH+]1)CCCC2 ZINC000854779307 588808919 /nfs/dbraw/zinc/80/89/19/588808919.db2.gz VDYUPPIBLHHYNJ-SNVBAGLBSA-N 1 2 247.298 -0.128 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CO ZINC000854872818 588815073 /nfs/dbraw/zinc/81/50/73/588815073.db2.gz PRHPRXFMWWKEMK-UWVGGRQHSA-N 1 2 221.260 -0.915 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CO ZINC000854872818 588815072 /nfs/dbraw/zinc/81/50/72/588815072.db2.gz PRHPRXFMWWKEMK-UWVGGRQHSA-N 1 2 221.260 -0.915 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C#N)CO ZINC000854872820 588815054 /nfs/dbraw/zinc/81/50/54/588815054.db2.gz PRHPRXFMWWKEMK-ZJUUUORDSA-N 1 2 221.260 -0.915 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C#N)CO ZINC000854872820 588815053 /nfs/dbraw/zinc/81/50/53/588815053.db2.gz PRHPRXFMWWKEMK-ZJUUUORDSA-N 1 2 221.260 -0.915 20 30 BBEDLO COCCN(CC#N)C(=O)Cc1[nH]cc[nH+]1 ZINC000854901511 588816161 /nfs/dbraw/zinc/81/61/61/588816161.db2.gz LNMFHVKWEVLHSN-UHFFFAOYSA-N 1 2 222.248 -0.049 20 30 BBEDLO C#C[C@@H]1COCCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000854916543 588816926 /nfs/dbraw/zinc/81/69/26/588816926.db2.gz DENMUMDWWNONLX-SECBINFHSA-N 1 2 219.244 -0.187 20 30 BBEDLO C#C[C@H]1COCCN1C(=O)Cc1[nH]cc[nH+]1 ZINC000854916544 588816857 /nfs/dbraw/zinc/81/68/57/588816857.db2.gz DENMUMDWWNONLX-VIFPVBQESA-N 1 2 219.244 -0.187 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H]1CCNC1=O ZINC000855143402 588823720 /nfs/dbraw/zinc/82/37/20/588823720.db2.gz FDBHRGNLMYUXIW-UWVGGRQHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H]1CCNC1=O ZINC000855143402 588823719 /nfs/dbraw/zinc/82/37/19/588823719.db2.gz FDBHRGNLMYUXIW-UWVGGRQHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C=C(CO)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000855406292 588831882 /nfs/dbraw/zinc/83/18/82/588831882.db2.gz CWRTVHBGTUWICE-GHMZBOCLSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000855406292 588831881 /nfs/dbraw/zinc/83/18/81/588831881.db2.gz CWRTVHBGTUWICE-GHMZBOCLSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000855406293 588831750 /nfs/dbraw/zinc/83/17/50/588831750.db2.gz CWRTVHBGTUWICE-MNOVXSKESA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000855406293 588831749 /nfs/dbraw/zinc/83/17/49/588831749.db2.gz CWRTVHBGTUWICE-MNOVXSKESA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000855406294 588831747 /nfs/dbraw/zinc/83/17/47/588831747.db2.gz CWRTVHBGTUWICE-QWRGUYRKSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000855406294 588831746 /nfs/dbraw/zinc/83/17/46/588831746.db2.gz CWRTVHBGTUWICE-QWRGUYRKSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855406295 588831914 /nfs/dbraw/zinc/83/19/14/588831914.db2.gz CWRTVHBGTUWICE-WDEREUQCSA-N 1 2 242.319 -0.240 20 30 BBEDLO C=C(CO)C(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855406295 588831913 /nfs/dbraw/zinc/83/19/13/588831913.db2.gz CWRTVHBGTUWICE-WDEREUQCSA-N 1 2 242.319 -0.240 20 30 BBEDLO CON=CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000855408957 588831731 /nfs/dbraw/zinc/83/17/31/588831731.db2.gz ZSPVRDNXPMXLEX-NXEZZACHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000855408957 588831730 /nfs/dbraw/zinc/83/17/30/588831730.db2.gz ZSPVRDNXPMXLEX-NXEZZACHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000855408958 588831843 /nfs/dbraw/zinc/83/18/43/588831843.db2.gz ZSPVRDNXPMXLEX-UWVGGRQHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000855408958 588831842 /nfs/dbraw/zinc/83/18/42/588831842.db2.gz ZSPVRDNXPMXLEX-UWVGGRQHSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855408959 588831834 /nfs/dbraw/zinc/83/18/34/588831834.db2.gz ZSPVRDNXPMXLEX-VHSXEESVSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855408959 588831833 /nfs/dbraw/zinc/83/18/33/588831833.db2.gz ZSPVRDNXPMXLEX-VHSXEESVSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000855408960 588831847 /nfs/dbraw/zinc/83/18/47/588831847.db2.gz ZSPVRDNXPMXLEX-ZJUUUORDSA-N 1 2 243.307 -0.156 20 30 BBEDLO CON=CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000855408960 588831846 /nfs/dbraw/zinc/83/18/46/588831846.db2.gz ZSPVRDNXPMXLEX-ZJUUUORDSA-N 1 2 243.307 -0.156 20 30 BBEDLO C#CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000855413980 588831669 /nfs/dbraw/zinc/83/16/69/588831669.db2.gz URKBWOPYUADMLF-NXEZZACHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@H]1C ZINC000855413980 588831668 /nfs/dbraw/zinc/83/16/68/588831668.db2.gz URKBWOPYUADMLF-NXEZZACHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000855413981 588831809 /nfs/dbraw/zinc/83/18/09/588831809.db2.gz URKBWOPYUADMLF-UWVGGRQHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@H+]1C[C@H](C)OC[C@@H]1C ZINC000855413981 588831808 /nfs/dbraw/zinc/83/18/08/588831808.db2.gz URKBWOPYUADMLF-UWVGGRQHSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855413982 588831905 /nfs/dbraw/zinc/83/19/05/588831905.db2.gz URKBWOPYUADMLF-VHSXEESVSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@H+]1C[C@@H](C)OC[C@@H]1C ZINC000855413982 588831904 /nfs/dbraw/zinc/83/19/04/588831904.db2.gz URKBWOPYUADMLF-VHSXEESVSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000855413983 588831926 /nfs/dbraw/zinc/83/19/26/588831926.db2.gz URKBWOPYUADMLF-ZJUUUORDSA-N 1 2 210.277 -0.155 20 30 BBEDLO C#CC(=O)NCC[N@H+]1C[C@H](C)OC[C@H]1C ZINC000855413983 588831925 /nfs/dbraw/zinc/83/19/25/588831925.db2.gz URKBWOPYUADMLF-ZJUUUORDSA-N 1 2 210.277 -0.155 20 30 BBEDLO C=C(CO)C(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000855636959 588842713 /nfs/dbraw/zinc/84/27/13/588842713.db2.gz YKDQYLCUTRFXGD-LLVKDONJSA-N 1 2 240.303 -0.532 20 30 BBEDLO C=C(CO)C(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000855636960 588842697 /nfs/dbraw/zinc/84/26/97/588842697.db2.gz YKDQYLCUTRFXGD-NSHDSACASA-N 1 2 240.303 -0.532 20 30 BBEDLO CNS(=O)(=O)CC[NH+]1CCC(C#N)CC1 ZINC000856723398 588875140 /nfs/dbraw/zinc/87/51/40/588875140.db2.gz QFVITRYCUDUIRU-UHFFFAOYSA-N 1 2 231.321 -0.229 20 30 BBEDLO C#CC[N@@H+](CC)CCS(=O)(=O)NC ZINC000856727940 588875531 /nfs/dbraw/zinc/87/55/31/588875531.db2.gz XHSWQJHDLLEJLV-UHFFFAOYSA-N 1 2 204.295 -0.509 20 30 BBEDLO C#CC[N@H+](CC)CCS(=O)(=O)NC ZINC000856727940 588875530 /nfs/dbraw/zinc/87/55/30/588875530.db2.gz XHSWQJHDLLEJLV-UHFFFAOYSA-N 1 2 204.295 -0.509 20 30 BBEDLO C#CC[N@H+](CCS(=O)(=O)NC)C1CC1 ZINC000856735501 588875385 /nfs/dbraw/zinc/87/53/85/588875385.db2.gz VRDUUJMCXMVILH-UHFFFAOYSA-N 1 2 216.306 -0.367 20 30 BBEDLO C#CC[N@@H+](CCS(=O)(=O)NC)C1CC1 ZINC000856735501 588875384 /nfs/dbraw/zinc/87/53/84/588875384.db2.gz VRDUUJMCXMVILH-UHFFFAOYSA-N 1 2 216.306 -0.367 20 30 BBEDLO C#C[C@@H](C)[N@H+](C)CCS(=O)(=O)NC ZINC000856737804 588875369 /nfs/dbraw/zinc/87/53/69/588875369.db2.gz BIGZSGAHZZTGEO-MRVPVSSYSA-N 1 2 204.295 -0.511 20 30 BBEDLO C#C[C@@H](C)[N@@H+](C)CCS(=O)(=O)NC ZINC000856737804 588875368 /nfs/dbraw/zinc/87/53/68/588875368.db2.gz BIGZSGAHZZTGEO-MRVPVSSYSA-N 1 2 204.295 -0.511 20 30 BBEDLO C#C[C@H](C)[N@H+](C)CCS(=O)(=O)NC ZINC000856737805 588875425 /nfs/dbraw/zinc/87/54/25/588875425.db2.gz BIGZSGAHZZTGEO-QMMMGPOBSA-N 1 2 204.295 -0.511 20 30 BBEDLO C#C[C@H](C)[N@@H+](C)CCS(=O)(=O)NC ZINC000856737805 588875424 /nfs/dbraw/zinc/87/54/24/588875424.db2.gz BIGZSGAHZZTGEO-QMMMGPOBSA-N 1 2 204.295 -0.511 20 30 BBEDLO C#CC[NH+]1CCN(CN2CCC2=O)CC1 ZINC000857229659 588897049 /nfs/dbraw/zinc/89/70/49/588897049.db2.gz ZNSQLMLQUUWTLF-UHFFFAOYSA-N 1 2 207.277 -0.573 20 30 BBEDLO CON=CC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857884646 588920801 /nfs/dbraw/zinc/92/08/01/588920801.db2.gz DWEVHYDUQCALSV-SSDOTTSWSA-N 1 2 208.221 -0.444 20 30 BBEDLO CON=CC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857884647 588920779 /nfs/dbraw/zinc/92/07/79/588920779.db2.gz DWEVHYDUQCALSV-ZETCQYMHSA-N 1 2 208.221 -0.444 20 30 BBEDLO C#CCO[C@H](C)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857886156 588921340 /nfs/dbraw/zinc/92/13/40/588921340.db2.gz USPUUMSYDHUOLJ-NXEZZACHSA-N 1 2 233.271 -0.038 20 30 BBEDLO C#CCO[C@@H](C)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857886157 588920963 /nfs/dbraw/zinc/92/09/63/588920963.db2.gz USPUUMSYDHUOLJ-UWVGGRQHSA-N 1 2 233.271 -0.038 20 30 BBEDLO C#CCO[C@@H](C)C(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857886159 588921344 /nfs/dbraw/zinc/92/13/44/588921344.db2.gz USPUUMSYDHUOLJ-VHSXEESVSA-N 1 2 233.271 -0.038 20 30 BBEDLO C#CCO[C@H](C)C(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857886160 588921454 /nfs/dbraw/zinc/92/14/54/588921454.db2.gz USPUUMSYDHUOLJ-ZJUUUORDSA-N 1 2 233.271 -0.038 20 30 BBEDLO C#CCOCCC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000857890735 588921349 /nfs/dbraw/zinc/92/13/49/588921349.db2.gz ZXTKCKUEQJJVHD-JTQLQIEISA-N 1 2 233.271 -0.036 20 30 BBEDLO C#CCOCCC(=O)N[C@@H]1Cc2c[nH+]cn2C1 ZINC000857890736 588921472 /nfs/dbraw/zinc/92/14/72/588921472.db2.gz ZXTKCKUEQJJVHD-SNVBAGLBSA-N 1 2 233.271 -0.036 20 30 BBEDLO CON=CC(=O)N[C@@H]1CCn2c[nH+]cc2C1 ZINC000857942336 583214164 /nfs/dbraw/zinc/21/41/64/583214164.db2.gz ADVKKVKRBBOWKN-MRVPVSSYSA-N 1 2 222.248 -0.054 20 30 BBEDLO CON=CC(=O)N[C@H]1CCn2c[nH+]cc2C1 ZINC000857942341 583214187 /nfs/dbraw/zinc/21/41/87/583214187.db2.gz ADVKKVKRBBOWKN-QMMMGPOBSA-N 1 2 222.248 -0.054 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977929 588926783 /nfs/dbraw/zinc/92/67/83/588926783.db2.gz JMDKNXXFLMCAFP-APPZFPTMSA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@H](O)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977930 588926914 /nfs/dbraw/zinc/92/69/14/588926914.db2.gz JMDKNXXFLMCAFP-CBAPKCEASA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@H]1CCn2c[nH+]cc21 ZINC000857977931 588926980 /nfs/dbraw/zinc/92/69/80/588926980.db2.gz JMDKNXXFLMCAFP-IONNQARKSA-N 1 2 207.233 -0.009 20 30 BBEDLO C=C[C@@H](O)C(=O)N[C@@H]1CCn2c[nH+]cc21 ZINC000857977932 588926592 /nfs/dbraw/zinc/92/65/92/588926592.db2.gz JMDKNXXFLMCAFP-VXNVDRBHSA-N 1 2 207.233 -0.009 20 30 BBEDLO C#CCNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858089304 588931577 /nfs/dbraw/zinc/93/15/77/588931577.db2.gz NGIQBCASQDCHBV-SECBINFHSA-N 1 2 211.265 -0.751 20 30 BBEDLO C#CCNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858089304 588931575 /nfs/dbraw/zinc/93/15/75/588931575.db2.gz NGIQBCASQDCHBV-SECBINFHSA-N 1 2 211.265 -0.751 20 30 BBEDLO C#CCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858089305 588931509 /nfs/dbraw/zinc/93/15/09/588931509.db2.gz NGIQBCASQDCHBV-VIFPVBQESA-N 1 2 211.265 -0.751 20 30 BBEDLO C#CCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858089305 588931507 /nfs/dbraw/zinc/93/15/07/588931507.db2.gz NGIQBCASQDCHBV-VIFPVBQESA-N 1 2 211.265 -0.751 20 30 BBEDLO C#CCCNC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858217840 588939027 /nfs/dbraw/zinc/93/90/27/588939027.db2.gz IMLVHCPSBOQRNF-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCCNC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858217840 588939026 /nfs/dbraw/zinc/93/90/26/588939026.db2.gz IMLVHCPSBOQRNF-JTQLQIEISA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCCNC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858217841 588938986 /nfs/dbraw/zinc/93/89/86/588938986.db2.gz IMLVHCPSBOQRNF-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO C#CCCNC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858217841 588938985 /nfs/dbraw/zinc/93/89/85/588938985.db2.gz IMLVHCPSBOQRNF-SNVBAGLBSA-N 1 2 225.292 -0.361 20 30 BBEDLO C#C[C@@H](C)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858368877 588949207 /nfs/dbraw/zinc/94/92/07/588949207.db2.gz OXJOKSJNJJNISH-NXEZZACHSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@@H](C)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858368877 588949206 /nfs/dbraw/zinc/94/92/06/588949206.db2.gz OXJOKSJNJJNISH-NXEZZACHSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@H](C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858368878 588947733 /nfs/dbraw/zinc/94/77/33/588947733.db2.gz OXJOKSJNJJNISH-UWVGGRQHSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@H](C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858368878 588947731 /nfs/dbraw/zinc/94/77/31/588947731.db2.gz OXJOKSJNJJNISH-UWVGGRQHSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@H](C)NC(=O)NC[C@@H]1COCC[N@H+]1C ZINC000858368879 588947787 /nfs/dbraw/zinc/94/77/87/588947787.db2.gz OXJOKSJNJJNISH-VHSXEESVSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@H](C)NC(=O)NC[C@@H]1COCC[N@@H+]1C ZINC000858368879 588947785 /nfs/dbraw/zinc/94/77/85/588947785.db2.gz OXJOKSJNJJNISH-VHSXEESVSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@@H](C)NC(=O)NC[C@H]1COCC[N@H+]1C ZINC000858368880 588947519 /nfs/dbraw/zinc/94/75/19/588947519.db2.gz OXJOKSJNJJNISH-ZJUUUORDSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#C[C@@H](C)NC(=O)NC[C@H]1COCC[N@@H+]1C ZINC000858368880 588947518 /nfs/dbraw/zinc/94/75/18/588947518.db2.gz OXJOKSJNJJNISH-ZJUUUORDSA-N 1 2 225.292 -0.362 20 30 BBEDLO C#CCCOC(=O)N1CC[NH+](CCO)CC1 ZINC000858882547 588981868 /nfs/dbraw/zinc/98/18/68/588981868.db2.gz GLYWTDCWWZEGBX-UHFFFAOYSA-N 1 2 226.276 -0.244 20 30 BBEDLO C#CCCOC(=O)NC[C@@H]1CN(C)CC[N@H+]1C ZINC000858974839 588987751 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C=CCOC(=O)[C@@H]([NH3+])CC(=O)N[C@H]1CCOC1 ZINC000884314300 591902375 /nfs/dbraw/zinc/90/23/75/591902375.db2.gz FQBUHJWDCYKQKF-IUCAKERBSA-N 1 2 242.275 -0.662 20 30 BBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1CCCCN1 ZINC000884380286 591921297 /nfs/dbraw/zinc/92/12/97/591921297.db2.gz ZUDMEAJJJUGOND-VIFPVBQESA-N 1 2 241.291 -0.440 20 30 BBEDLO C#CCNC(=O)C[C@H]([NH3+])C(=O)OCC=C ZINC000884380696 591921247 /nfs/dbraw/zinc/92/12/47/591921247.db2.gz KQRKRJYDLOYQDO-QMMMGPOBSA-N 1 2 210.233 -0.818 20 30 BBEDLO C=CCOC(=O)[C@@H]([NH3+])CC(=O)N1C[C@@H]2C[C@@H]2C1 ZINC000884429711 591931637 /nfs/dbraw/zinc/93/16/37/591931637.db2.gz ROKJIRPJOFZMTD-AEJSXWLSSA-N 1 2 238.287 -0.089 20 30 BBEDLO Cc1cc(N[C@@H]2C[C@@H](O)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000884621924 591995628 /nfs/dbraw/zinc/99/56/28/591995628.db2.gz XRXAAFRCVMJHQU-WLLOZRIZSA-N 1 2 233.271 -0.020 20 30 BBEDLO Cc1cc(N[C@H]2C[C@@H](O)[C@@H](O)C2)c(C#N)c[nH+]1 ZINC000884624085 591996348 /nfs/dbraw/zinc/99/63/48/591996348.db2.gz XRXAAFRCVMJHQU-YHPBZONMSA-N 1 2 233.271 -0.020 20 30 BBEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)NC)C1 ZINC000885509924 592082291 /nfs/dbraw/zinc/08/22/91/592082291.db2.gz ZLNPSVBPFBSBIV-SECBINFHSA-N 1 2 231.321 -0.862 20 30 BBEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)NC)C1 ZINC000885509924 592082288 /nfs/dbraw/zinc/08/22/88/592082288.db2.gz ZLNPSVBPFBSBIV-SECBINFHSA-N 1 2 231.321 -0.862 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)NC)C1 ZINC000885509925 592082487 /nfs/dbraw/zinc/08/24/87/592082487.db2.gz ZLNPSVBPFBSBIV-VIFPVBQESA-N 1 2 231.321 -0.862 20 30 BBEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)NC)C1 ZINC000885509925 592082485 /nfs/dbraw/zinc/08/24/85/592082485.db2.gz ZLNPSVBPFBSBIV-VIFPVBQESA-N 1 2 231.321 -0.862 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)NCC)C1 ZINC000885511762 592082336 /nfs/dbraw/zinc/08/23/36/592082336.db2.gz MEPRHQUVFDQXIA-JTQLQIEISA-N 1 2 245.348 -0.472 20 30 BBEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)NCC)C1 ZINC000885511762 592082334 /nfs/dbraw/zinc/08/23/34/592082334.db2.gz MEPRHQUVFDQXIA-JTQLQIEISA-N 1 2 245.348 -0.472 20 30 BBEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)NCC)C1 ZINC000885511764 592082427 /nfs/dbraw/zinc/08/24/27/592082427.db2.gz MEPRHQUVFDQXIA-SNVBAGLBSA-N 1 2 245.348 -0.472 20 30 BBEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)NCC)C1 ZINC000885511764 592082425 /nfs/dbraw/zinc/08/24/25/592082425.db2.gz MEPRHQUVFDQXIA-SNVBAGLBSA-N 1 2 245.348 -0.472 20 30 BBEDLO C#CC[N@@H+]1CCC[C@H](NS(=O)(=O)N(C)C)C1 ZINC000885514276 592082524 /nfs/dbraw/zinc/08/25/24/592082524.db2.gz VVWIWUBLUULQCT-JTQLQIEISA-N 1 2 245.348 -0.520 20 30 BBEDLO C#CC[N@H+]1CCC[C@H](NS(=O)(=O)N(C)C)C1 ZINC000885514276 592082522 /nfs/dbraw/zinc/08/25/22/592082522.db2.gz VVWIWUBLUULQCT-JTQLQIEISA-N 1 2 245.348 -0.520 20 30 BBEDLO C#CC[N@@H+]1CCC[C@@H](NS(=O)(=O)N(C)C)C1 ZINC000885514277 592082713 /nfs/dbraw/zinc/08/27/13/592082713.db2.gz VVWIWUBLUULQCT-SNVBAGLBSA-N 1 2 245.348 -0.520 20 30 BBEDLO C#CC[N@H+]1CCC[C@@H](NS(=O)(=O)N(C)C)C1 ZINC000885514277 592082712 /nfs/dbraw/zinc/08/27/12/592082712.db2.gz VVWIWUBLUULQCT-SNVBAGLBSA-N 1 2 245.348 -0.520 20 30 BBEDLO N#CC1(C[C@H](O)C[N@H+]2CCNC(=O)C2)CCC1 ZINC000885933587 592110955 /nfs/dbraw/zinc/11/09/55/592110955.db2.gz YOKGQVATHPZZML-JTQLQIEISA-N 1 2 237.303 -0.137 20 30 BBEDLO N#CC1(C[C@H](O)C[N@@H+]2CCNC(=O)C2)CCC1 ZINC000885933587 592110954 /nfs/dbraw/zinc/11/09/54/592110954.db2.gz YOKGQVATHPZZML-JTQLQIEISA-N 1 2 237.303 -0.137 20 30 BBEDLO N#CC1(C[C@@H](O)C[N@H+]2CCNC(=O)C2)CCC1 ZINC000885933588 592110704 /nfs/dbraw/zinc/11/07/04/592110704.db2.gz YOKGQVATHPZZML-SNVBAGLBSA-N 1 2 237.303 -0.137 20 30 BBEDLO N#CC1(C[C@@H](O)C[N@@H+]2CCNC(=O)C2)CCC1 ZINC000885933588 592110702 /nfs/dbraw/zinc/11/07/02/592110702.db2.gz YOKGQVATHPZZML-SNVBAGLBSA-N 1 2 237.303 -0.137 20 30 BBEDLO C#CCC1([NH2+]Cc2nnn(C)n2)CCOCC1 ZINC000886378930 592221683 /nfs/dbraw/zinc/22/16/83/592221683.db2.gz GSEVYGKPFNPMCH-UHFFFAOYSA-N 1 2 235.291 -0.128 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@H+]1CCCn2nncc2C1 ZINC000886450033 592226211 /nfs/dbraw/zinc/22/62/11/592226211.db2.gz KQIKKVSNYJPBPL-JTQLQIEISA-N 1 2 247.302 -0.378 20 30 BBEDLO C#CCNC(=O)[C@H](C)[N@@H+]1CCCn2nncc2C1 ZINC000886450033 592226210 /nfs/dbraw/zinc/22/62/10/592226210.db2.gz KQIKKVSNYJPBPL-JTQLQIEISA-N 1 2 247.302 -0.378 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@H+]1CCCn2nncc2C1 ZINC000886450034 592226106 /nfs/dbraw/zinc/22/61/06/592226106.db2.gz KQIKKVSNYJPBPL-SNVBAGLBSA-N 1 2 247.302 -0.378 20 30 BBEDLO C#CCNC(=O)[C@@H](C)[N@@H+]1CCCn2nncc2C1 ZINC000886450034 592226105 /nfs/dbraw/zinc/22/61/05/592226105.db2.gz KQIKKVSNYJPBPL-SNVBAGLBSA-N 1 2 247.302 -0.378 20 30 BBEDLO C=CC[C@@H](C(=O)OC)[N@@H+](C)[C@@H]1COC[C@H]1O ZINC000886518600 585139162 /nfs/dbraw/zinc/13/91/62/585139162.db2.gz AAQXUUXEEAOPTN-IVZWLZJFSA-N 1 2 229.276 -0.204 20 30 BBEDLO C=CC[C@@H](C(=O)OC)[N@H+](C)[C@@H]1COC[C@H]1O ZINC000886518600 585139161 /nfs/dbraw/zinc/13/91/61/585139161.db2.gz AAQXUUXEEAOPTN-IVZWLZJFSA-N 1 2 229.276 -0.204 20 30 BBEDLO C=CC[C@H](C(=O)OC)[N@@H+](C)[C@@H]1COC[C@H]1O ZINC000886518601 585139159 /nfs/dbraw/zinc/13/91/59/585139159.db2.gz AAQXUUXEEAOPTN-OPRDCNLKSA-N 1 2 229.276 -0.204 20 30 BBEDLO C=CC[C@H](C(=O)OC)[N@H+](C)[C@@H]1COC[C@H]1O ZINC000886518601 585139158 /nfs/dbraw/zinc/13/91/58/585139158.db2.gz AAQXUUXEEAOPTN-OPRDCNLKSA-N 1 2 229.276 -0.204 20 30 BBEDLO COC(=O)N[C@H]1CC[N@@H+](CC(=O)NCC#N)C1 ZINC000886862064 592374501 /nfs/dbraw/zinc/37/45/01/592374501.db2.gz WXMVAJSFERLZPJ-QMMMGPOBSA-N 1 2 240.263 -0.944 20 30 BBEDLO COC(=O)N[C@H]1CC[N@H+](CC(=O)NCC#N)C1 ZINC000886862064 592374498 /nfs/dbraw/zinc/37/44/98/592374498.db2.gz WXMVAJSFERLZPJ-QMMMGPOBSA-N 1 2 240.263 -0.944 20 30 BBEDLO C=CCNC(=O)C[N@@H+]1CC[C@H](NC(=O)OC)C1 ZINC000886865552 592374403 /nfs/dbraw/zinc/37/44/03/592374403.db2.gz OAKNGVJXEBJNIV-VIFPVBQESA-N 1 2 241.291 -0.281 20 30 BBEDLO C=CCNC(=O)C[N@H+]1CC[C@H](NC(=O)OC)C1 ZINC000886865552 592374399 /nfs/dbraw/zinc/37/43/99/592374399.db2.gz OAKNGVJXEBJNIV-VIFPVBQESA-N 1 2 241.291 -0.281 20 30 BBEDLO C=C[C@](C)(O)C(=O)NCc1cn(C)c[nH+]1 ZINC000890105002 592681551 /nfs/dbraw/zinc/68/15/51/592681551.db2.gz VBFNGSDBSLFUKM-JTQLQIEISA-N 1 2 209.249 -0.027 20 30 BBEDLO C=C[C@@](C)(O)C(=O)NCc1cn(C)c[nH+]1 ZINC000890105003 592681593 /nfs/dbraw/zinc/68/15/93/592681593.db2.gz VBFNGSDBSLFUKM-SNVBAGLBSA-N 1 2 209.249 -0.027 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCc3[nH+]ccn3C2)C1 ZINC000890521458 643107509 /nfs/dbraw/zinc/10/75/09/643107509.db2.gz GCDHFUXQZINTOC-JTQLQIEISA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCc3[nH+]ccn3C2)C1 ZINC000890521459 643108357 /nfs/dbraw/zinc/10/83/57/643108357.db2.gz GCDHFUXQZINTOC-SNVBAGLBSA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)CCCn2cc[nH+]c2)C1 ZINC000890521576 582463596 /nfs/dbraw/zinc/46/35/96/582463596.db2.gz KUUCHGAQFZNSLZ-UHFFFAOYSA-N 1 2 233.271 -0.130 20 30 BBEDLO C#CC1(O)CN(C(=O)CCn2cc[nH+]c2)C1 ZINC000890521585 582463230 /nfs/dbraw/zinc/46/32/30/582463230.db2.gz LDLHJZSBMIZUCA-UHFFFAOYSA-N 1 2 219.244 -0.520 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCn3cc[nH+]c3C2)C1 ZINC000890522187 582464277 /nfs/dbraw/zinc/46/42/77/582464277.db2.gz IEVZMUYDRKNWLJ-JTQLQIEISA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C1 ZINC000890522188 582464263 /nfs/dbraw/zinc/46/42/63/582464263.db2.gz IEVZMUYDRKNWLJ-SNVBAGLBSA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)Cn2cc[nH+]c2)C1 ZINC000890522851 582463338 /nfs/dbraw/zinc/46/33/38/582463338.db2.gz MEFFJOWREYVKIE-UHFFFAOYSA-N 1 2 205.217 -0.910 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCn3c[nH+]cc3C2)C1 ZINC000890523158 582463908 /nfs/dbraw/zinc/46/39/08/582463908.db2.gz VLKZXQQUSRCSSS-JTQLQIEISA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCn3c[nH+]cc3C2)C1 ZINC000890523159 582463942 /nfs/dbraw/zinc/46/39/42/582463942.db2.gz VLKZXQQUSRCSSS-SNVBAGLBSA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)Cc2c[nH+]cn2C)C1 ZINC000890524086 711452072 /nfs/dbraw/zinc/45/20/72/711452072.db2.gz FKMHHSJGMPIYKK-UHFFFAOYSA-N 1 2 219.244 -0.831 20 30 BBEDLO C#CC1(O)CN(C(=O)CCc2c[nH]c[nH+]2)C1 ZINC000890524597 582465067 /nfs/dbraw/zinc/46/50/67/582465067.db2.gz QWWJWDRLIOZHFG-UHFFFAOYSA-N 1 2 219.244 -0.451 20 30 BBEDLO C#CC1(O)CN(C(=O)CCc2c[nH+]c[nH]2)C1 ZINC000890524597 582465065 /nfs/dbraw/zinc/46/50/65/582465065.db2.gz QWWJWDRLIOZHFG-UHFFFAOYSA-N 1 2 219.244 -0.451 20 30 BBEDLO C#CC1(O)CN(C(=O)CCc2c[nH+]cn2C)C1 ZINC000890524647 582465628 /nfs/dbraw/zinc/46/56/28/582465628.db2.gz SQMJWSTVJPUEDN-UHFFFAOYSA-N 1 2 233.271 -0.441 20 30 BBEDLO C#CC1(O)CN(C(=O)CCc2[nH]cc[nH+]2)C1 ZINC000890524813 582465785 /nfs/dbraw/zinc/46/57/85/582465785.db2.gz GLFGIFZRIBXKFP-UHFFFAOYSA-N 1 2 219.244 -0.451 20 30 BBEDLO C#CC1(O)CN(C(=O)Cc2[nH]c[nH+]c2C)C1 ZINC000890525003 582465143 /nfs/dbraw/zinc/46/51/43/582465143.db2.gz KEQPSZFAUOHFMM-UHFFFAOYSA-N 1 2 219.244 -0.533 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCc3c[nH+]cn3C2)C1 ZINC000890525631 582465555 /nfs/dbraw/zinc/46/55/55/582465555.db2.gz CJGVDZJCLVFDIU-JTQLQIEISA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCc3c[nH+]cn3C2)C1 ZINC000890525632 582465735 /nfs/dbraw/zinc/46/57/35/582465735.db2.gz CJGVDZJCLVFDIU-SNVBAGLBSA-N 1 2 245.282 -0.348 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000890525823 582466009 /nfs/dbraw/zinc/46/60/09/582466009.db2.gz LESVREIRTICCRN-SECBINFHSA-N 1 2 245.282 -0.279 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000890525823 582466008 /nfs/dbraw/zinc/46/60/08/582466008.db2.gz LESVREIRTICCRN-SECBINFHSA-N 1 2 245.282 -0.279 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCc3[nH]c[nH+]c3C2)C1 ZINC000890525824 582466081 /nfs/dbraw/zinc/46/60/81/582466081.db2.gz LESVREIRTICCRN-VIFPVBQESA-N 1 2 245.282 -0.279 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H]2CCc3[nH+]c[nH]c3C2)C1 ZINC000890525824 582466079 /nfs/dbraw/zinc/46/60/79/582466079.db2.gz LESVREIRTICCRN-VIFPVBQESA-N 1 2 245.282 -0.279 20 30 BBEDLO C#CC1(O)CN(C(=O)[C@H](C)Cc2c[nH]c[nH+]2)C1 ZINC000890526308 582465550 /nfs/dbraw/zinc/46/55/50/582465550.db2.gz 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640754165 /nfs/dbraw/zinc/75/41/65/640754165.db2.gz GTUZNIAINJWFCE-AOOOYVTPSA-N 1 2 213.302 -0.014 20 30 BBEDLO CC#CC[N@H+]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000933721561 640754161 /nfs/dbraw/zinc/75/41/61/640754161.db2.gz GTUZNIAINJWFCE-AOOOYVTPSA-N 1 2 213.302 -0.014 20 30 BBEDLO COCC#CC[N@@H+]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000933727340 640753635 /nfs/dbraw/zinc/75/36/35/640753635.db2.gz WRRZZAHAQHYUFZ-PHIMTYICSA-N 1 2 243.328 -0.387 20 30 BBEDLO COCC#CC[N@H+]1C[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000933727340 640753630 /nfs/dbraw/zinc/75/36/30/640753630.db2.gz WRRZZAHAQHYUFZ-PHIMTYICSA-N 1 2 243.328 -0.387 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCC[C@H]1C1OCCO1 ZINC000933906428 640786657 /nfs/dbraw/zinc/78/66/57/640786657.db2.gz FCUDQIDSYKUXMN-JTQLQIEISA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCC[C@H]1C1OCCO1 ZINC000933906428 640786653 /nfs/dbraw/zinc/78/66/53/640786653.db2.gz FCUDQIDSYKUXMN-JTQLQIEISA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)C[N@H+]1CCC[C@@H]1C1OCCO1 ZINC000933906429 640787700 /nfs/dbraw/zinc/78/77/00/640787700.db2.gz FCUDQIDSYKUXMN-SNVBAGLBSA-N 1 2 238.287 -0.427 20 30 BBEDLO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1C1OCCO1 ZINC000933906429 640787695 /nfs/dbraw/zinc/78/76/95/640787695.db2.gz FCUDQIDSYKUXMN-SNVBAGLBSA-N 1 2 238.287 -0.427 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCC[C@@H]1C1OCCO1 ZINC000933907531 640786846 /nfs/dbraw/zinc/78/68/46/640786846.db2.gz DYKBCSALEWETCI-SECBINFHSA-N 1 2 239.275 -0.537 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCC[C@@H]1C1OCCO1 ZINC000933907531 640786841 /nfs/dbraw/zinc/78/68/41/640786841.db2.gz DYKBCSALEWETCI-SECBINFHSA-N 1 2 239.275 -0.537 20 30 BBEDLO N#CCNC(=O)C[N@H+]1CCC[C@H]1C1OCCO1 ZINC000933907534 640788077 /nfs/dbraw/zinc/78/80/77/640788077.db2.gz DYKBCSALEWETCI-VIFPVBQESA-N 1 2 239.275 -0.537 20 30 BBEDLO N#CCNC(=O)C[N@@H+]1CCC[C@H]1C1OCCO1 ZINC000933907534 640788072 /nfs/dbraw/zinc/78/80/72/640788072.db2.gz DYKBCSALEWETCI-VIFPVBQESA-N 1 2 239.275 -0.537 20 30 BBEDLO N#CC1(NC(=O)C[N@@H+]2CC[C@@H]2CO)CCC1 ZINC000934012475 631590331 /nfs/dbraw/zinc/59/03/31/631590331.db2.gz BOMSOSXOHKWNIZ-SECBINFHSA-N 1 2 223.276 -0.385 20 30 BBEDLO N#CC1(NC(=O)C[N@H+]2CC[C@@H]2CO)CCC1 ZINC000934012475 631590322 /nfs/dbraw/zinc/59/03/22/631590322.db2.gz BOMSOSXOHKWNIZ-SECBINFHSA-N 1 2 223.276 -0.385 20 30 BBEDLO N#CC1(NC(=O)C[N@@H+]2CC[C@H]2CO)CCC1 ZINC000934012478 631590665 /nfs/dbraw/zinc/59/06/65/631590665.db2.gz BOMSOSXOHKWNIZ-VIFPVBQESA-N 1 2 223.276 -0.385 20 30 BBEDLO N#CC1(NC(=O)C[N@H+]2CC[C@H]2CO)CCC1 ZINC000934012478 631590662 /nfs/dbraw/zinc/59/06/62/631590662.db2.gz BOMSOSXOHKWNIZ-VIFPVBQESA-N 1 2 223.276 -0.385 20 30 BBEDLO OC[C@H]1CC[N@@H+]1CC#CCN1CC[C@H]1CO ZINC000934019351 631616882 /nfs/dbraw/zinc/61/68/82/631616882.db2.gz PGSBPSCZEVJQJM-TXEJJXNPSA-N 1 2 224.304 -0.877 20 30 BBEDLO OC[C@H]1CC[N@H+]1CC#CCN1CC[C@H]1CO ZINC000934019351 631616878 /nfs/dbraw/zinc/61/68/78/631616878.db2.gz PGSBPSCZEVJQJM-TXEJJXNPSA-N 1 2 224.304 -0.877 20 30 BBEDLO OC[C@H]1CCN1CC#CC[N@H+]1CC[C@H]1CO ZINC000934019351 631616876 /nfs/dbraw/zinc/61/68/76/631616876.db2.gz PGSBPSCZEVJQJM-TXEJJXNPSA-N 1 2 224.304 -0.877 20 30 BBEDLO OC[C@H]1CCN1CC#CC[N@@H+]1CC[C@H]1CO ZINC000934019351 631616868 /nfs/dbraw/zinc/61/68/68/631616868.db2.gz PGSBPSCZEVJQJM-TXEJJXNPSA-N 1 2 224.304 -0.877 20 30 BBEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H]1CO ZINC000934027921 640809379 /nfs/dbraw/zinc/80/93/79/640809379.db2.gz VUFPGGCFNKUGHQ-MRVPVSSYSA-N 1 2 227.264 -0.935 20 30 BBEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@@H]1CO ZINC000934027921 640809378 /nfs/dbraw/zinc/80/93/78/640809378.db2.gz VUFPGGCFNKUGHQ-MRVPVSSYSA-N 1 2 227.264 -0.935 20 30 BBEDLO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@H]1CO ZINC000934027930 640807947 /nfs/dbraw/zinc/80/79/47/640807947.db2.gz VUFPGGCFNKUGHQ-QMMMGPOBSA-N 1 2 227.264 -0.935 20 30 BBEDLO C=CCNC(=O)NC(=O)C[N@H+]1CC[C@H]1CO ZINC000934027930 640807944 /nfs/dbraw/zinc/80/79/44/640807944.db2.gz VUFPGGCFNKUGHQ-QMMMGPOBSA-N 1 2 227.264 -0.935 20 30 BBEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC[C@H]1CO)C1CC1 ZINC000934030467 631630478 /nfs/dbraw/zinc/63/04/78/631630478.db2.gz LOKVKIANNQLANR-CMPLNLGQSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@H]1CO)C1CC1 ZINC000934030467 631630476 /nfs/dbraw/zinc/63/04/76/631630476.db2.gz LOKVKIANNQLANR-CMPLNLGQSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@H]1CO)C1CC1 ZINC000934030471 631632057 /nfs/dbraw/zinc/63/20/57/631632057.db2.gz LOKVKIANNQLANR-JQWIXIFHSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@H]1CO)C1CC1 ZINC000934030471 631632051 /nfs/dbraw/zinc/63/20/51/631632051.db2.gz LOKVKIANNQLANR-JQWIXIFHSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@@](C#N)(NC(=O)C[N@H+]1CC[C@@H]1CO)C1CC1 ZINC000934030472 631631650 /nfs/dbraw/zinc/63/16/50/631631650.db2.gz LOKVKIANNQLANR-PWSUYJOCSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@@](C#N)(NC(=O)C[N@@H+]1CC[C@@H]1CO)C1CC1 ZINC000934030472 631631644 /nfs/dbraw/zinc/63/16/44/631631644.db2.gz LOKVKIANNQLANR-PWSUYJOCSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@](C#N)(NC(=O)C[N@H+]1CC[C@@H]1CO)C1CC1 ZINC000934030473 631630929 /nfs/dbraw/zinc/63/09/29/631630929.db2.gz LOKVKIANNQLANR-ZYHUDNBSSA-N 1 2 237.303 -0.139 20 30 BBEDLO C[C@](C#N)(NC(=O)C[N@@H+]1CC[C@@H]1CO)C1CC1 ZINC000934030473 631630926 /nfs/dbraw/zinc/63/09/26/631630926.db2.gz LOKVKIANNQLANR-ZYHUDNBSSA-N 1 2 237.303 -0.139 20 30 BBEDLO C#CC1(O)C[NH+](C[C@@H](OC)[C@@H]2CCOC2)C1 ZINC000934449522 641147272 /nfs/dbraw/zinc/14/72/72/641147272.db2.gz DDRBGMRAJKEWMP-GHMZBOCLSA-N 1 2 225.288 -0.282 20 30 BBEDLO C#CC1(O)C[NH+](C[C@H](OC)[C@@H]2CCOC2)C1 ZINC000934449524 641146354 /nfs/dbraw/zinc/14/63/54/641146354.db2.gz DDRBGMRAJKEWMP-MNOVXSKESA-N 1 2 225.288 -0.282 20 30 BBEDLO C#CC1(O)C[NH+](C[C@H](OC)[C@H]2CCOC2)C1 ZINC000934449526 641147356 /nfs/dbraw/zinc/14/73/56/641147356.db2.gz DDRBGMRAJKEWMP-QWRGUYRKSA-N 1 2 225.288 -0.282 20 30 BBEDLO C#CC1(O)C[NH+](C[C@@H](OC)[C@H]2CCOC2)C1 ZINC000934449527 641146863 /nfs/dbraw/zinc/14/68/63/641146863.db2.gz DDRBGMRAJKEWMP-WDEREUQCSA-N 1 2 225.288 -0.282 20 30 BBEDLO C#CC1(O)C[NH+](CC2(O)CCOCC2)C1 ZINC000934449934 641149318 /nfs/dbraw/zinc/14/93/18/641149318.db2.gz LJDQJTWJZHQYJE-UHFFFAOYSA-N 1 2 211.261 -0.792 20 30 BBEDLO C#CC1(O)C[NH+](CC2(O)CCSCC2)C1 ZINC000934450483 641148071 /nfs/dbraw/zinc/14/80/71/641148071.db2.gz KGLLXMCETIUDSL-UHFFFAOYSA-N 1 2 227.329 -0.076 20 30 BBEDLO C#CC1(O)C[NH+](C[C@@H]2CCNC(=O)CC2)C1 ZINC000934450597 641147994 /nfs/dbraw/zinc/14/79/94/641147994.db2.gz KZNFKVCVDHSOTG-JTQLQIEISA-N 1 2 222.288 -0.417 20 30 BBEDLO C#CC1(O)C[NH+](C[C@H]2CCNC(=O)CC2)C1 ZINC000934450598 641149336 /nfs/dbraw/zinc/14/93/36/641149336.db2.gz KZNFKVCVDHSOTG-SNVBAGLBSA-N 1 2 222.288 -0.417 20 30 BBEDLO C#CC1(O)C[NH+](C[C@]2(O)CCCOC2)C1 ZINC000934450933 631841555 /nfs/dbraw/zinc/84/15/55/631841555.db2.gz WLYSISRHQMVMNW-LLVKDONJSA-N 1 2 211.261 -0.792 20 30 BBEDLO C#CC1(O)C[NH+](C[C@@]2(O)CCCOC2)C1 ZINC000934450934 631841687 /nfs/dbraw/zinc/84/16/87/631841687.db2.gz WLYSISRHQMVMNW-NSHDSACASA-N 1 2 211.261 -0.792 20 30 BBEDLO C#CC1(O)C[NH+](CCCCCNC(C)=O)C1 ZINC000934453135 631843596 /nfs/dbraw/zinc/84/35/96/631843596.db2.gz JWSJQBWYJZRANW-UHFFFAOYSA-N 1 2 224.304 -0.027 20 30 BBEDLO C#C[C@@H]1CCCC[N@@H+]1CC(=O)NC(=O)NC ZINC000934509321 641175721 /nfs/dbraw/zinc/17/57/21/641175721.db2.gz NAOTVMQWDJNMBF-SECBINFHSA-N 1 2 223.276 -0.070 20 30 BBEDLO C#C[C@@H]1CCCC[N@H+]1CC(=O)NC(=O)NC ZINC000934509321 641175718 /nfs/dbraw/zinc/17/57/18/641175718.db2.gz NAOTVMQWDJNMBF-SECBINFHSA-N 1 2 223.276 -0.070 20 30 BBEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)NC(=O)NC ZINC000934509323 641175945 /nfs/dbraw/zinc/17/59/45/641175945.db2.gz NAOTVMQWDJNMBF-VIFPVBQESA-N 1 2 223.276 -0.070 20 30 BBEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)NC(=O)NC ZINC000934509323 641175941 /nfs/dbraw/zinc/17/59/41/641175941.db2.gz NAOTVMQWDJNMBF-VIFPVBQESA-N 1 2 223.276 -0.070 20 30 BBEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)NCC(=O)OC ZINC000934509925 641173698 /nfs/dbraw/zinc/17/36/98/641173698.db2.gz SDGMIXXGRWEIBS-JTQLQIEISA-N 1 2 238.287 -0.237 20 30 BBEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)NCC(=O)OC ZINC000934509925 641173697 /nfs/dbraw/zinc/17/36/97/641173697.db2.gz SDGMIXXGRWEIBS-JTQLQIEISA-N 1 2 238.287 -0.237 20 30 BBEDLO C#C[C@@H]1CCCC[N@@H+]1CC(=O)NCC(=O)OC ZINC000934509926 641172998 /nfs/dbraw/zinc/17/29/98/641172998.db2.gz SDGMIXXGRWEIBS-SNVBAGLBSA-N 1 2 238.287 -0.237 20 30 BBEDLO C#C[C@@H]1CCCC[N@H+]1CC(=O)NCC(=O)OC ZINC000934509926 641172993 /nfs/dbraw/zinc/17/29/93/641172993.db2.gz SDGMIXXGRWEIBS-SNVBAGLBSA-N 1 2 238.287 -0.237 20 30 BBEDLO C#C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCNC(=O)C1 ZINC000934511338 641177212 /nfs/dbraw/zinc/17/72/12/641177212.db2.gz SHRKHXJZLNSYBC-LLVKDONJSA-N 1 2 249.314 -0.568 20 30 BBEDLO C#C[C@@H]1CCCC[N@H+]1CC(=O)N1CCNC(=O)C1 ZINC000934511338 641177206 /nfs/dbraw/zinc/17/72/06/641177206.db2.gz SHRKHXJZLNSYBC-LLVKDONJSA-N 1 2 249.314 -0.568 20 30 BBEDLO C#C[C@H]1CCCC[N@@H+]1CC(=O)N1CCNC(=O)C1 ZINC000934511339 641178625 /nfs/dbraw/zinc/17/86/25/641178625.db2.gz SHRKHXJZLNSYBC-NSHDSACASA-N 1 2 249.314 -0.568 20 30 BBEDLO C#C[C@H]1CCCC[N@H+]1CC(=O)N1CCNC(=O)C1 ZINC000934511339 641178622 /nfs/dbraw/zinc/17/86/22/641178622.db2.gz SHRKHXJZLNSYBC-NSHDSACASA-N 1 2 249.314 -0.568 20 30 BBEDLO C[C@@H]1CN(C(=O)Cc2c[nH+]c[nH]2)C[C@H]1NCC#N ZINC000939212553 642859403 /nfs/dbraw/zinc/85/94/03/642859403.db2.gz YRPRREPYRLTJCG-MWLCHTKSSA-N 1 2 247.302 -0.088 20 30 BBEDLO C[C@@H]1CN(C(=O)Cc2[nH]cc[nH+]2)C[C@H]1NCC#N ZINC000939410431 642869826 /nfs/dbraw/zinc/86/98/26/642869826.db2.gz ZETUBMREQQIWGK-NXEZZACHSA-N 1 2 247.302 -0.088 20 30 BBEDLO C#CC[NH2+][C@@H]1CN(C(=O)Cc2ncn[nH]2)C[C@H]1C ZINC000939498218 642874439 /nfs/dbraw/zinc/87/44/39/642874439.db2.gz DNERJSROIZPUOK-NXEZZACHSA-N 1 2 247.302 -0.583 20 30 BBEDLO C[C@@H]1CN(C(=O)Cn2cc[nH+]c2)C[C@H]1NCC#N ZINC000939856340 711892935 /nfs/dbraw/zinc/89/29/35/711892935.db2.gz KYOCOZARTFSSSY-GHMZBOCLSA-N 1 2 247.302 -0.157 20 30 BBEDLO C#CC[NH+]1CC(N2CCN(C(C)=O)CC2)C1 ZINC000941252975 643076906 /nfs/dbraw/zinc/07/69/06/643076906.db2.gz PNQMSCSZMMSQCM-UHFFFAOYSA-N 1 2 221.304 -0.532 20 30 BBEDLO CC#CC[NH+]1CC(N2CCN(C(C)=O)CC2)C1 ZINC000941258989 643078918 /nfs/dbraw/zinc/07/89/18/643078918.db2.gz NFSJFSLVIKPAGD-UHFFFAOYSA-N 1 2 235.331 -0.142 20 30 BBEDLO C#CC[NH+]1CC(N2CCN(C(=O)CC)CC2)C1 ZINC000941260218 643079385 /nfs/dbraw/zinc/07/93/85/643079385.db2.gz KYRGXXFYFRYCRP-UHFFFAOYSA-N 1 2 235.331 -0.142 20 30 BBEDLO C#CC[NH+]1CC(N2CCN(C(=O)C3CC3)CC2)C1 ZINC000941270806 643080173 /nfs/dbraw/zinc/08/01/73/643080173.db2.gz SLPNNPSRIYLUSW-UHFFFAOYSA-N 1 2 247.342 -0.142 20 30 BBEDLO C#CC[N@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@H](C)C1 ZINC000943675946 643252189 /nfs/dbraw/zinc/25/21/89/643252189.db2.gz RZJJFKMRLLEYTP-NXEZZACHSA-N 1 2 247.302 -0.122 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H](NC(=O)c2nc[nH]n2)[C@H](C)C1 ZINC000943675946 643252185 /nfs/dbraw/zinc/25/21/85/643252185.db2.gz RZJJFKMRLLEYTP-NXEZZACHSA-N 1 2 247.302 -0.122 20 30 BBEDLO C#CC[N@H+]1CC[C@H](NC(=O)c2nc[nH]n2)[C@@H](C)C1 ZINC000943675948 643251780 /nfs/dbraw/zinc/25/17/80/643251780.db2.gz 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C[C@H](C#N)C(=O)N1CC[C@H]([NH2+]Cc2cnon2)C1 ZINC001018633430 643004267 /nfs/dbraw/zinc/00/42/67/643004267.db2.gz XJHIWNUTMKNKSV-BDAKNGLRSA-N 1 2 249.274 -0.080 20 30 BBEDLO C[C@@H](C#N)C(=O)N1CC[C@H]([NH2+]Cc2cnon2)C1 ZINC001018633431 643002741 /nfs/dbraw/zinc/00/27/41/643002741.db2.gz XJHIWNUTMKNKSV-IUCAKERBSA-N 1 2 249.274 -0.080 20 30 BBEDLO N#CCN[C@H]1CCN(C(=O)CCn2cc[nH+]c2)C1 ZINC001019212774 643023644 /nfs/dbraw/zinc/02/36/44/643023644.db2.gz LFACOACSQBCEHG-NSHDSACASA-N 1 2 247.302 -0.013 20 30 BBEDLO N#CCN[C@H]1CCN(C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001019437645 643033161 /nfs/dbraw/zinc/03/31/61/643033161.db2.gz UFLZVAITVXREDL-VIFPVBQESA-N 1 2 233.275 -0.334 20 30 BBEDLO N#CCN[C@H]1CCN(C(=O)Cc2[nH]cc[nH+]2)C1 ZINC001019564446 643038710 /nfs/dbraw/zinc/03/87/10/643038710.db2.gz PNXOMVBYNFYWPV-VIFPVBQESA-N 1 2 233.275 -0.334 20 30 BBEDLO C#CC[NH2+][C@H]1CCN(C(=O)Cc2ncn[nH]2)C1 ZINC001019628669 643039382 /nfs/dbraw/zinc/03/93/82/643039382.db2.gz LWVNJFMDVFOMPN-VIFPVBQESA-N 1 2 233.275 -0.829 20 30 BBEDLO Cn1c[nH+]cc1CC(=O)N1CC[C@H](NCC#N)C1 ZINC001019655769 643038647 /nfs/dbraw/zinc/03/86/47/643038647.db2.gz YKRCISPIBVLBCU-JTQLQIEISA-N 1 2 247.302 -0.323 20 30 BBEDLO N#CCN[C@H]1CCN(C(=O)Cn2cc[nH+]c2)C1 ZINC001019869060 643042449 /nfs/dbraw/zinc/04/24/49/643042449.db2.gz RJYZVZKVVJHSGK-JTQLQIEISA-N 1 2 233.275 -0.403 20 30 BBEDLO N#CCN[C@H]1C[C@H](NC(=O)Cc2c[nH]c[nH+]2)C1 ZINC001020636835 643248085 /nfs/dbraw/zinc/24/80/85/643248085.db2.gz GPRJWODUIOZWKH-KYZUINATSA-N 1 2 233.275 -0.287 20 30 BBEDLO N#CCN[C@H]1C[C@H](NC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001020818966 711468029 /nfs/dbraw/zinc/46/80/29/711468029.db2.gz LXSZVXQRXUODNP-KYZUINATSA-N 1 2 233.275 -0.287 20 30 BBEDLO Cn1c[nH+]cc1CC(=O)N[C@H]1C[C@H](NCC#N)C1 ZINC001020930299 643340901 /nfs/dbraw/zinc/34/09/01/643340901.db2.gz ODLVBMTYOZWCBZ-MGCOHNPYSA-N 1 2 247.302 -0.277 20 30 BBEDLO N#CCN[C@H]1C[C@H](NC(=O)Cn2cc[nH+]c2)C1 ZINC001021127665 643404764 /nfs/dbraw/zinc/40/47/64/643404764.db2.gz RTEUYUXRDWNIAK-MGCOHNPYSA-N 1 2 233.275 -0.357 20 30 BBEDLO N#CCN[C@H]1C[C@@H](NC(=O)Cc2[nH]cc[nH+]2)C1 ZINC001022889515 632033384 /nfs/dbraw/zinc/03/33/84/632033384.db2.gz LXSZVXQRXUODNP-DTORHVGOSA-N 1 2 233.275 -0.287 20 30 BBEDLO Cn1c[nH+]cc1CC(=O)N[C@H]1C[C@@H](NCC#N)C1 ZINC001022976940 632094459 /nfs/dbraw/zinc/09/44/59/632094459.db2.gz ODLVBMTYOZWCBZ-AOOOYVTPSA-N 1 2 247.302 -0.277 20 30 BBEDLO N#CCN[C@H]1C[C@@H](NC(=O)Cn2cc[nH+]c2)C1 ZINC001023159134 632403292 /nfs/dbraw/zinc/40/32/92/632403292.db2.gz RTEUYUXRDWNIAK-AOOOYVTPSA-N 1 2 233.275 -0.357 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cnccn2)C1 ZINC001030062703 640564648 /nfs/dbraw/zinc/56/46/48/640564648.db2.gz WAOQLUJPFOIPKR-UHFFFAOYSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cc[n+]([O-])cc2)C1 ZINC001030072775 640578578 /nfs/dbraw/zinc/57/85/78/640578578.db2.gz AZQSGANWQXSNMH-UHFFFAOYSA-N 1 2 245.282 -0.243 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)C2=COCCO2)C1 ZINC001030075111 640576974 /nfs/dbraw/zinc/57/69/74/640576974.db2.gz OSDAJOWFBULLCD-UHFFFAOYSA-N 1 2 236.271 -0.302 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2ccc(=O)[nH]n2)C1 ZINC001030079874 640580566 /nfs/dbraw/zinc/58/05/66/640580566.db2.gz MJMSJKPEWYWQFX-UHFFFAOYSA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCCO2)C1 ZINC001030083771 640583071 /nfs/dbraw/zinc/58/30/71/640583071.db2.gz DSVRVJNBPNPAAR-NSHDSACASA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)CN2CCCC2=O)C1 ZINC001030091953 640586998 /nfs/dbraw/zinc/58/69/98/640586998.db2.gz SEAJWVSAKFQCBQ-UHFFFAOYSA-N 1 2 249.314 -0.568 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cnn(C)c2)C1 ZINC001030093246 640586194 /nfs/dbraw/zinc/58/61/94/640586194.db2.gz NWAKNMQBLNCLNK-UHFFFAOYSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cn2cccn2)C1 ZINC001030107191 640596659 /nfs/dbraw/zinc/59/66/59/640596659.db2.gz MJVROQXGPNAPRI-UHFFFAOYSA-N 1 2 232.287 -0.293 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2COCCO2)C1 ZINC001030117409 640609894 /nfs/dbraw/zinc/60/98/94/640609894.db2.gz ZGGSXOZANXRDEI-LLVKDONJSA-N 1 2 240.303 -0.222 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2COCCO2)C1 ZINC001030117410 640609703 /nfs/dbraw/zinc/60/97/03/640609703.db2.gz ZGGSXOZANXRDEI-NSHDSACASA-N 1 2 240.303 -0.222 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2COCCO2)C1 ZINC001030121125 640612275 /nfs/dbraw/zinc/61/22/75/640612275.db2.gz UZQMYAVVGAQBAT-LLVKDONJSA-N 1 2 238.287 -0.775 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2COCCO2)C1 ZINC001030121128 640612309 /nfs/dbraw/zinc/61/23/09/640612309.db2.gz UZQMYAVVGAQBAT-NSHDSACASA-N 1 2 238.287 -0.775 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2ccn[nH]2)C1 ZINC001030122675 711826867 /nfs/dbraw/zinc/82/68/67/711826867.db2.gz LZWUEDRSFLWPPK-UHFFFAOYSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2cnn(C)c2)C1 ZINC001030143057 640629428 /nfs/dbraw/zinc/62/94/28/640629428.db2.gz GYMBVUMFCMNRML-UHFFFAOYSA-N 1 2 246.314 -0.214 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2ccnn2C)C1 ZINC001030146335 640632485 /nfs/dbraw/zinc/63/24/85/640632485.db2.gz PZDCEASTILQKKT-UHFFFAOYSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCOC2)C1 ZINC001030146437 640631828 /nfs/dbraw/zinc/63/18/28/640631828.db2.gz ORYKPDRYZMHDGV-JTQLQIEISA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCOC2)C1 ZINC001030146439 640632757 /nfs/dbraw/zinc/63/27/57/640632757.db2.gz ORYKPDRYZMHDGV-SNVBAGLBSA-N 1 2 222.288 -0.153 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2CCC(=O)N2)C1 ZINC001030155761 640638752 /nfs/dbraw/zinc/63/87/52/640638752.db2.gz YXHMDOWLEQWAQH-SNVBAGLBSA-N 1 2 237.303 -0.359 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCC(=O)N2)C1 ZINC001030156873 640641238 /nfs/dbraw/zinc/64/12/38/640641238.db2.gz NZRMYPVXLWQHDX-SNVBAGLBSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2nccnc2N)C1 ZINC001030168986 640652025 /nfs/dbraw/zinc/65/20/25/640652025.db2.gz GLEIUBVSTHAJKE-UHFFFAOYSA-N 1 2 245.286 -0.504 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2cc[nH]n2)C1 ZINC001030175886 640660403 /nfs/dbraw/zinc/66/04/03/640660403.db2.gz GDLXPOILRQJXCC-UHFFFAOYSA-N 1 2 232.287 -0.224 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2nnn(C)c2C)C1 ZINC001030177630 640662955 /nfs/dbraw/zinc/66/29/55/640662955.db2.gz QYGDZQXIGAQDCO-UHFFFAOYSA-N 1 2 247.302 -0.439 20 30 BBEDLO N#Cc1c[nH]c(C(=O)NC2C[NH+](CCCO)C2)c1 ZINC001030194866 640671152 /nfs/dbraw/zinc/67/11/52/640671152.db2.gz RGNUJKZIOHOOGZ-UHFFFAOYSA-N 1 2 248.286 -0.317 20 30 BBEDLO C[C@@H](O)C[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030195545 640674079 /nfs/dbraw/zinc/67/40/79/640674079.db2.gz DROKUIZFKHWGNK-MRVPVSSYSA-N 1 2 248.286 -0.319 20 30 BBEDLO C[C@H](O)C[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030195553 640672762 /nfs/dbraw/zinc/67/27/62/640672762.db2.gz DROKUIZFKHWGNK-QMMMGPOBSA-N 1 2 248.286 -0.319 20 30 BBEDLO COCC[NH+]1CC(NC(=O)c2cc(C#N)c[nH]2)C1 ZINC001030196707 640671193 /nfs/dbraw/zinc/67/11/93/640671193.db2.gz PACMCOZWUKZXIO-UHFFFAOYSA-N 1 2 248.286 -0.053 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CCNC(=O)C2)C1 ZINC001030213581 640686924 /nfs/dbraw/zinc/68/69/24/640686924.db2.gz DLHAZLRRWDHJHM-JTQLQIEISA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CCNC(=O)C2)C1 ZINC001030213582 640687159 /nfs/dbraw/zinc/68/71/59/640687159.db2.gz DLHAZLRRWDHJHM-SNVBAGLBSA-N 1 2 249.314 -0.664 20 30 BBEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2COC(=O)C2)C1 ZINC001030215358 640688686 /nfs/dbraw/zinc/68/86/86/640688686.db2.gz XJYNHQVRWXFELY-SECBINFHSA-N 1 2 238.287 -0.074 20 30 BBEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2COC(=O)C2)C1 ZINC001030215359 640687839 /nfs/dbraw/zinc/68/78/39/640687839.db2.gz XJYNHQVRWXFELY-VIFPVBQESA-N 1 2 238.287 -0.074 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cn(C)cn2)C1 ZINC001030219275 640690293 /nfs/dbraw/zinc/69/02/93/640690293.db2.gz VAVKDVIBUCYDOE-UHFFFAOYSA-N 1 2 232.287 -0.143 20 30 BBEDLO COCC[NH+]1CC(NC(=O)c2ccc(C#N)[nH]2)C1 ZINC001030222471 640693424 /nfs/dbraw/zinc/69/34/24/640693424.db2.gz FMSBEVILZZTUCG-UHFFFAOYSA-N 1 2 248.286 -0.053 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cncnc2)C1 ZINC001030241950 711829322 /nfs/dbraw/zinc/82/93/22/711829322.db2.gz HJAFRFLKGFYFRN-UHFFFAOYSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cnn(C)c2N)C1 ZINC001030242941 711829351 /nfs/dbraw/zinc/82/93/51/711829351.db2.gz PRSQCMFBEVESAV-UHFFFAOYSA-N 1 2 247.302 -0.560 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)C2CN(C(C)=O)C2)C1 ZINC001030254339 640709562 /nfs/dbraw/zinc/70/95/62/640709562.db2.gz ILXWAGSUGXOVBG-UHFFFAOYSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cc(=O)n(C)o2)C1 ZINC001030255852 640711260 /nfs/dbraw/zinc/71/12/60/640711260.db2.gz DXYHOUNPHXVBNR-UHFFFAOYSA-N 1 2 249.270 -0.584 20 30 BBEDLO C=CC[NH+]1CC(NC(=O)Cc2ccnn2C)C1 ZINC001030258315 711829461 /nfs/dbraw/zinc/82/94/61/711829461.db2.gz SJSNZFSPEGIEOB-UHFFFAOYSA-N 1 2 234.303 -0.051 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2cncnc2)C1 ZINC001030260375 640712694 /nfs/dbraw/zinc/71/26/94/640712694.db2.gz WMPDIRLIPRDJML-UHFFFAOYSA-N 1 2 244.298 -0.157 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@H]2COC(=O)N2)C1 ZINC001030267553 640718083 /nfs/dbraw/zinc/71/80/83/640718083.db2.gz NMFROOCEXTXVNC-SECBINFHSA-N 1 2 239.275 -0.529 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)[C@@H]2COC(=O)N2)C1 ZINC001030267555 640718928 /nfs/dbraw/zinc/71/89/28/640718928.db2.gz NMFROOCEXTXVNC-VIFPVBQESA-N 1 2 239.275 -0.529 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cnnn2C)C1 ZINC001030270543 640721558 /nfs/dbraw/zinc/72/15/58/640721558.db2.gz ZJJLDQICXUMNIX-UHFFFAOYSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cn(C)nn2)C1 ZINC001030276574 640725055 /nfs/dbraw/zinc/72/50/55/640725055.db2.gz NLFNNUGBUKPEIP-UHFFFAOYSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2nnc(C)o2)C1 ZINC001030278108 640728062 /nfs/dbraw/zinc/72/80/62/640728062.db2.gz XSFSYKQAVHAWSE-UHFFFAOYSA-N 1 2 248.286 -0.256 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2cnnn2CC)C1 ZINC001030280007 640727569 /nfs/dbraw/zinc/72/75/69/640727569.db2.gz DJKNOJRPTVQVEO-UHFFFAOYSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)c2ncc[nH]2)C1 ZINC001030287410 640732013 /nfs/dbraw/zinc/73/20/13/640732013.db2.gz MFSJADHCDPGPMQ-UHFFFAOYSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2nnc(C)[nH]2)C1 ZINC001030291594 640735476 /nfs/dbraw/zinc/73/54/76/640735476.db2.gz BXBZHCCKPGIRRB-UHFFFAOYSA-N 1 2 247.302 -0.521 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 ZINC001030292565 711830512 /nfs/dbraw/zinc/83/05/12/711830512.db2.gz OWMXXPGMXAJSLA-NXEZZACHSA-N 1 2 237.259 -0.525 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cc2ccn(C)n2)C1 ZINC001030295597 640737082 /nfs/dbraw/zinc/73/70/82/640737082.db2.gz BONSHNFFHRTUHV-UHFFFAOYSA-N 1 2 246.314 -0.214 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2ncnn2)C1 ZINC001030315589 640749977 /nfs/dbraw/zinc/74/99/77/640749977.db2.gz FARURXZBQRRMSB-UHFFFAOYSA-N 1 2 236.279 -0.950 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@]23C[C@H]2COC3)C1 ZINC001030343345 640773832 /nfs/dbraw/zinc/77/38/32/640773832.db2.gz KDVNNTZVDAWODP-GWCFXTLKSA-N 1 2 234.299 -0.153 20 30 BBEDLO C=C(C)C[NH+]1CC(NC(=O)Cn2nccn2)C1 ZINC001030373690 640802608 /nfs/dbraw/zinc/80/26/08/640802608.db2.gz BTGDQKXVKMLMGJ-UHFFFAOYSA-N 1 2 235.291 -0.345 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)Cn2nccn2)C1 ZINC001030375619 640804028 /nfs/dbraw/zinc/80/40/28/640804028.db2.gz SJSYGDSGTIBJNO-UHFFFAOYSA-N 1 2 233.275 -0.898 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@H]2CC(=O)N(C)C2)C1 ZINC001030390174 640815251 /nfs/dbraw/zinc/81/52/51/640815251.db2.gz DCDGPVITEFTDTP-JTQLQIEISA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CCC[NH+]1CC(NC(=O)[C@@H]2CC(=O)N(C)C2)C1 ZINC001030390175 640815965 /nfs/dbraw/zinc/81/59/65/640815965.db2.gz DCDGPVITEFTDTP-SNVBAGLBSA-N 1 2 249.314 -0.712 20 30 BBEDLO C=CC[NH+]1CC(NC(=O)C[C@H]2CCNC2=O)C1 ZINC001030433649 640857490 /nfs/dbraw/zinc/85/74/90/640857490.db2.gz GVGMWUWSWSXDBS-SECBINFHSA-N 1 2 237.303 -0.501 20 30 BBEDLO C=CC[NH+]1CC(NC(=O)C[C@@H]2CCNC2=O)C1 ZINC001030433650 640857511 /nfs/dbraw/zinc/85/75/11/640857511.db2.gz GVGMWUWSWSXDBS-VIFPVBQESA-N 1 2 237.303 -0.501 20 30 BBEDLO 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/nfs/dbraw/zinc/03/13/78/712031378.db2.gz GYUZJEUYVWFNIU-SNVBAGLBSA-N 1 2 247.302 -0.026 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnccn1 ZINC001038022888 712899316 /nfs/dbraw/zinc/89/93/16/712899316.db2.gz DJPHRVDMYRJVST-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnccn1 ZINC001038022888 712899315 /nfs/dbraw/zinc/89/93/15/712899315.db2.gz DJPHRVDMYRJVST-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnccn1 ZINC001038022891 712899215 /nfs/dbraw/zinc/89/92/15/712899215.db2.gz DJPHRVDMYRJVST-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnccn1 ZINC001038022891 712899214 /nfs/dbraw/zinc/89/92/14/712899214.db2.gz DJPHRVDMYRJVST-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1=COCCO1 ZINC001038023676 712899243 /nfs/dbraw/zinc/89/92/43/712899243.db2.gz KPVIGFVPWIZCAX-JTQLQIEISA-N 1 2 236.271 -0.302 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1=COCCO1 ZINC001038023676 712899242 /nfs/dbraw/zinc/89/92/42/712899242.db2.gz KPVIGFVPWIZCAX-JTQLQIEISA-N 1 2 236.271 -0.302 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1=COCCO1 ZINC001038023677 712899231 /nfs/dbraw/zinc/89/92/31/712899231.db2.gz KPVIGFVPWIZCAX-SNVBAGLBSA-N 1 2 236.271 -0.302 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1=COCCO1 ZINC001038023677 712899230 /nfs/dbraw/zinc/89/92/30/712899230.db2.gz KPVIGFVPWIZCAX-SNVBAGLBSA-N 1 2 236.271 -0.302 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038025199 712899177 /nfs/dbraw/zinc/89/91/77/712899177.db2.gz ITCKZHQGEIIJPW-GHMZBOCLSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038025199 712899176 /nfs/dbraw/zinc/89/91/76/712899176.db2.gz ITCKZHQGEIIJPW-GHMZBOCLSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038025202 712899249 /nfs/dbraw/zinc/89/92/49/712899249.db2.gz ITCKZHQGEIIJPW-MNOVXSKESA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038025202 712899248 /nfs/dbraw/zinc/89/92/48/712899248.db2.gz ITCKZHQGEIIJPW-MNOVXSKESA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038025204 712899313 /nfs/dbraw/zinc/89/93/13/712899313.db2.gz ITCKZHQGEIIJPW-QWRGUYRKSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCO1 ZINC001038025204 712899312 /nfs/dbraw/zinc/89/93/12/712899312.db2.gz ITCKZHQGEIIJPW-QWRGUYRKSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCO1 ZINC001038025207 712899152 /nfs/dbraw/zinc/89/91/52/712899152.db2.gz ITCKZHQGEIIJPW-WDEREUQCSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCO1 ZINC001038025207 712899151 /nfs/dbraw/zinc/89/91/51/712899151.db2.gz ITCKZHQGEIIJPW-WDEREUQCSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027748 712899785 /nfs/dbraw/zinc/89/97/85/712899785.db2.gz NWNRAGFODLHBHB-SECBINFHSA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027748 712899784 /nfs/dbraw/zinc/89/97/84/712899784.db2.gz NWNRAGFODLHBHB-SECBINFHSA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027751 712899694 /nfs/dbraw/zinc/89/96/94/712899694.db2.gz NWNRAGFODLHBHB-VIFPVBQESA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027751 712899693 /nfs/dbraw/zinc/89/96/93/712899693.db2.gz NWNRAGFODLHBHB-VIFPVBQESA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038034913 710672404 /nfs/dbraw/zinc/67/24/04/710672404.db2.gz CTMNMKKWLKRSOH-GFCCVEGCSA-N 1 2 245.282 -0.243 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038034913 710672400 /nfs/dbraw/zinc/67/24/00/710672400.db2.gz CTMNMKKWLKRSOH-GFCCVEGCSA-N 1 2 245.282 -0.243 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038034915 710672124 /nfs/dbraw/zinc/67/21/24/710672124.db2.gz CTMNMKKWLKRSOH-LBPRGKRZSA-N 1 2 245.282 -0.243 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038034915 710672123 /nfs/dbraw/zinc/67/21/23/710672123.db2.gz CTMNMKKWLKRSOH-LBPRGKRZSA-N 1 2 245.282 -0.243 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1 ZINC001038037782 711485076 /nfs/dbraw/zinc/48/50/76/711485076.db2.gz UOMBNVMEKSHWAS-LLVKDONJSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1 ZINC001038037782 711485074 /nfs/dbraw/zinc/48/50/74/711485074.db2.gz UOMBNVMEKSHWAS-LLVKDONJSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038037785 711485133 /nfs/dbraw/zinc/48/51/33/711485133.db2.gz UOMBNVMEKSHWAS-NSHDSACASA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038037785 711485132 /nfs/dbraw/zinc/48/51/32/711485132.db2.gz UOMBNVMEKSHWAS-NSHDSACASA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn[nH]c1 ZINC001038069766 711883159 /nfs/dbraw/zinc/88/31/59/711883159.db2.gz KMLDWOSYJFBVPK-JTQLQIEISA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn[nH]c1 ZINC001038069766 711883155 /nfs/dbraw/zinc/88/31/55/711883155.db2.gz KMLDWOSYJFBVPK-JTQLQIEISA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn[nH]c1 ZINC001038069768 711883180 /nfs/dbraw/zinc/88/31/80/711883180.db2.gz KMLDWOSYJFBVPK-SNVBAGLBSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn[nH]c1 ZINC001038069768 711883178 /nfs/dbraw/zinc/88/31/78/711883178.db2.gz KMLDWOSYJFBVPK-SNVBAGLBSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038072413 711885718 /nfs/dbraw/zinc/88/57/18/711885718.db2.gz OHIBYASAWGAKOJ-SECBINFHSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038072413 711885716 /nfs/dbraw/zinc/88/57/16/711885716.db2.gz OHIBYASAWGAKOJ-SECBINFHSA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038072414 711885735 /nfs/dbraw/zinc/88/57/35/711885735.db2.gz OHIBYASAWGAKOJ-VIFPVBQESA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038072414 711885732 /nfs/dbraw/zinc/88/57/32/711885732.db2.gz OHIBYASAWGAKOJ-VIFPVBQESA-N 1 2 218.260 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)N1 ZINC001038111131 711798375 /nfs/dbraw/zinc/79/83/75/711798375.db2.gz RNWYZYYHQDCRSN-NXEZZACHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)N1 ZINC001038111131 711798374 /nfs/dbraw/zinc/79/83/74/711798374.db2.gz RNWYZYYHQDCRSN-NXEZZACHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)N1 ZINC001038111134 711798387 /nfs/dbraw/zinc/79/83/87/711798387.db2.gz RNWYZYYHQDCRSN-VHSXEESVSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)N1 ZINC001038111134 711798385 /nfs/dbraw/zinc/79/83/85/711798385.db2.gz RNWYZYYHQDCRSN-VHSXEESVSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038115188 711800294 /nfs/dbraw/zinc/80/02/94/711800294.db2.gz VPENEDZTJQWZPN-GHMZBOCLSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038115188 711800292 /nfs/dbraw/zinc/80/02/92/711800292.db2.gz VPENEDZTJQWZPN-GHMZBOCLSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038115193 711800225 /nfs/dbraw/zinc/80/02/25/711800225.db2.gz VPENEDZTJQWZPN-MNOVXSKESA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038115193 711800224 /nfs/dbraw/zinc/80/02/24/711800224.db2.gz VPENEDZTJQWZPN-MNOVXSKESA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCOC1 ZINC001038115199 711800385 /nfs/dbraw/zinc/80/03/85/711800385.db2.gz VPENEDZTJQWZPN-QWRGUYRKSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCOC1 ZINC001038115199 711800384 /nfs/dbraw/zinc/80/03/84/711800384.db2.gz VPENEDZTJQWZPN-QWRGUYRKSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCOC1 ZINC001038115204 711800169 /nfs/dbraw/zinc/80/01/69/711800169.db2.gz VPENEDZTJQWZPN-WDEREUQCSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCOC1 ZINC001038115204 711800168 /nfs/dbraw/zinc/80/01/68/711800168.db2.gz VPENEDZTJQWZPN-WDEREUQCSA-N 1 2 222.288 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nccnc1N ZINC001038122954 711812089 /nfs/dbraw/zinc/81/20/89/711812089.db2.gz NDQRVQXXLWVVIB-SECBINFHSA-N 1 2 245.286 -0.504 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nccnc1N ZINC001038122954 711812088 /nfs/dbraw/zinc/81/20/88/711812088.db2.gz NDQRVQXXLWVVIB-SECBINFHSA-N 1 2 245.286 -0.504 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nccnc1N ZINC001038122955 711812094 /nfs/dbraw/zinc/81/20/94/711812094.db2.gz NDQRVQXXLWVVIB-VIFPVBQESA-N 1 2 245.286 -0.504 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nccnc1N ZINC001038122955 711812093 /nfs/dbraw/zinc/81/20/93/711812093.db2.gz NDQRVQXXLWVVIB-VIFPVBQESA-N 1 2 245.286 -0.504 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1nnn(C)c1C ZINC001038125233 711817228 /nfs/dbraw/zinc/81/72/28/711817228.db2.gz VZSMHCJNWQGWTD-JTQLQIEISA-N 1 2 247.302 -0.439 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1nnn(C)c1C ZINC001038125233 711817226 /nfs/dbraw/zinc/81/72/26/711817226.db2.gz VZSMHCJNWQGWTD-JTQLQIEISA-N 1 2 247.302 -0.439 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1nnn(C)c1C ZINC001038125235 711817239 /nfs/dbraw/zinc/81/72/39/711817239.db2.gz VZSMHCJNWQGWTD-SNVBAGLBSA-N 1 2 247.302 -0.439 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1nnn(C)c1C ZINC001038125235 711817238 /nfs/dbraw/zinc/81/72/38/711817238.db2.gz VZSMHCJNWQGWTD-SNVBAGLBSA-N 1 2 247.302 -0.439 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCNC(=O)C1 ZINC001038161806 710677086 /nfs/dbraw/zinc/67/70/86/710677086.db2.gz QTVHQCZGITXGFD-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCNC(=O)C1 ZINC001038161806 710677083 /nfs/dbraw/zinc/67/70/83/710677083.db2.gz QTVHQCZGITXGFD-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCNC(=O)C1 ZINC001038161807 710676650 /nfs/dbraw/zinc/67/66/50/710676650.db2.gz QTVHQCZGITXGFD-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCNC(=O)C1 ZINC001038161807 710676646 /nfs/dbraw/zinc/67/66/46/710676646.db2.gz QTVHQCZGITXGFD-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCNC(=O)C1 ZINC001038161808 710677228 /nfs/dbraw/zinc/67/72/28/710677228.db2.gz QTVHQCZGITXGFD-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCNC(=O)C1 ZINC001038161808 710677225 /nfs/dbraw/zinc/67/72/25/710677225.db2.gz QTVHQCZGITXGFD-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCNC(=O)C1 ZINC001038161809 710677394 /nfs/dbraw/zinc/67/73/94/710677394.db2.gz QTVHQCZGITXGFD-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCNC(=O)C1 ZINC001038161809 710677392 /nfs/dbraw/zinc/67/73/92/710677392.db2.gz QTVHQCZGITXGFD-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)cn1 ZINC001038164378 711761421 /nfs/dbraw/zinc/76/14/21/711761421.db2.gz SGWJSIZJWICQOA-JTQLQIEISA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)cn1 ZINC001038164378 711761420 /nfs/dbraw/zinc/76/14/20/711761420.db2.gz SGWJSIZJWICQOA-JTQLQIEISA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001038164379 711761441 /nfs/dbraw/zinc/76/14/41/711761441.db2.gz SGWJSIZJWICQOA-SNVBAGLBSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001038164379 711761440 /nfs/dbraw/zinc/76/14/40/711761440.db2.gz SGWJSIZJWICQOA-SNVBAGLBSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038180716 710676193 /nfs/dbraw/zinc/67/61/93/710676193.db2.gz QXTQPROWCUGDQC-LLVKDONJSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038180716 710676191 /nfs/dbraw/zinc/67/61/91/710676191.db2.gz QXTQPROWCUGDQC-LLVKDONJSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cncnc1 ZINC001038180717 710676292 /nfs/dbraw/zinc/67/62/92/710676292.db2.gz QXTQPROWCUGDQC-NSHDSACASA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cncnc1 ZINC001038180717 710676289 /nfs/dbraw/zinc/67/62/89/710676289.db2.gz QXTQPROWCUGDQC-NSHDSACASA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1N ZINC001038186220 711476470 /nfs/dbraw/zinc/47/64/70/711476470.db2.gz KLDOVEFCILIPCC-SECBINFHSA-N 1 2 247.302 -0.560 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)c1N ZINC001038186220 711476469 /nfs/dbraw/zinc/47/64/69/711476469.db2.gz KLDOVEFCILIPCC-SECBINFHSA-N 1 2 247.302 -0.560 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1N ZINC001038186221 711476444 /nfs/dbraw/zinc/47/64/44/711476444.db2.gz KLDOVEFCILIPCC-VIFPVBQESA-N 1 2 247.302 -0.560 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1N ZINC001038186221 711476442 /nfs/dbraw/zinc/47/64/42/711476442.db2.gz KLDOVEFCILIPCC-VIFPVBQESA-N 1 2 247.302 -0.560 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001038194060 710679013 /nfs/dbraw/zinc/67/90/13/710679013.db2.gz YADUNCHHHSLKRG-GFCCVEGCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001038194060 710679012 /nfs/dbraw/zinc/67/90/12/710679012.db2.gz YADUNCHHHSLKRG-GFCCVEGCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001038194064 710679634 /nfs/dbraw/zinc/67/96/34/710679634.db2.gz YADUNCHHHSLKRG-LBPRGKRZSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)C1CN(C(C)=O)C1 ZINC001038194064 710679632 /nfs/dbraw/zinc/67/96/32/710679632.db2.gz YADUNCHHHSLKRG-LBPRGKRZSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038199159 710678779 /nfs/dbraw/zinc/67/87/79/710678779.db2.gz RZJAENWCUBVDBL-SECBINFHSA-N 1 2 249.270 -0.584 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038199159 710678778 /nfs/dbraw/zinc/67/87/78/710678778.db2.gz RZJAENWCUBVDBL-SECBINFHSA-N 1 2 249.270 -0.584 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038199161 710679531 /nfs/dbraw/zinc/67/95/31/710679531.db2.gz RZJAENWCUBVDBL-VIFPVBQESA-N 1 2 249.270 -0.584 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cc(=O)n(C)o1 ZINC001038199161 710679525 /nfs/dbraw/zinc/67/95/25/710679525.db2.gz RZJAENWCUBVDBL-VIFPVBQESA-N 1 2 249.270 -0.584 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)nn1 ZINC001038215378 710678868 /nfs/dbraw/zinc/67/88/68/710678868.db2.gz QLIZYALHPVATCT-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)nn1 ZINC001038215378 710678865 /nfs/dbraw/zinc/67/88/65/710678865.db2.gz QLIZYALHPVATCT-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038215381 710678954 /nfs/dbraw/zinc/67/89/54/710678954.db2.gz QLIZYALHPVATCT-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038215381 710678951 /nfs/dbraw/zinc/67/89/51/710678951.db2.gz QLIZYALHPVATCT-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cnnn1C ZINC001038222334 710679547 /nfs/dbraw/zinc/67/95/47/710679547.db2.gz PKPATVUWEWPTMJ-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnnn1C ZINC001038222334 710679537 /nfs/dbraw/zinc/67/95/37/710679537.db2.gz PKPATVUWEWPTMJ-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038222336 710679002 /nfs/dbraw/zinc/67/90/02/710679002.db2.gz PKPATVUWEWPTMJ-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038222336 710679001 /nfs/dbraw/zinc/67/90/01/710679001.db2.gz PKPATVUWEWPTMJ-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038222390 710678392 /nfs/dbraw/zinc/67/83/92/710678392.db2.gz TZNCFLIBOMLUKN-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038222390 710678390 /nfs/dbraw/zinc/67/83/90/710678390.db2.gz TZNCFLIBOMLUKN-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038222391 710679240 /nfs/dbraw/zinc/67/92/40/710679240.db2.gz TZNCFLIBOMLUKN-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038222391 710679239 /nfs/dbraw/zinc/67/92/39/710679239.db2.gz TZNCFLIBOMLUKN-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038222792 710677924 /nfs/dbraw/zinc/67/79/24/710677924.db2.gz VOOFPHWIAUIEAI-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038222792 710677921 /nfs/dbraw/zinc/67/79/21/710677921.db2.gz VOOFPHWIAUIEAI-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnnn1C ZINC001038222793 710679162 /nfs/dbraw/zinc/67/91/62/710679162.db2.gz VOOFPHWIAUIEAI-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnnn1C ZINC001038222793 710679159 /nfs/dbraw/zinc/67/91/59/710679159.db2.gz VOOFPHWIAUIEAI-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038222967 710677982 /nfs/dbraw/zinc/67/79/82/710677982.db2.gz WKMCMCCQXPKBRC-SECBINFHSA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038222967 710677978 /nfs/dbraw/zinc/67/79/78/710677978.db2.gz WKMCMCCQXPKBRC-SECBINFHSA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038222969 710678797 /nfs/dbraw/zinc/67/87/97/710678797.db2.gz WKMCMCCQXPKBRC-VIFPVBQESA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038222969 710678793 /nfs/dbraw/zinc/67/87/93/710678793.db2.gz WKMCMCCQXPKBRC-VIFPVBQESA-N 1 2 235.291 -0.195 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038224562 711545949 /nfs/dbraw/zinc/54/59/49/711545949.db2.gz JKFXJIGVISASGO-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncn(C)n1 ZINC001038224562 711545947 /nfs/dbraw/zinc/54/59/47/711545947.db2.gz JKFXJIGVISASGO-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038224563 711545983 /nfs/dbraw/zinc/54/59/83/711545983.db2.gz JKFXJIGVISASGO-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncn(C)n1 ZINC001038224563 711545981 /nfs/dbraw/zinc/54/59/81/711545981.db2.gz JKFXJIGVISASGO-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(CC)n1 ZINC001038232326 710680238 /nfs/dbraw/zinc/68/02/38/710680238.db2.gz WHLOHVMMWIFFJF-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(CC)n1 ZINC001038232326 710680234 /nfs/dbraw/zinc/68/02/34/710680234.db2.gz WHLOHVMMWIFFJF-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(CC)n1 ZINC001038232327 710680808 /nfs/dbraw/zinc/68/08/08/710680808.db2.gz WHLOHVMMWIFFJF-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(CC)n1 ZINC001038232327 710680804 /nfs/dbraw/zinc/68/08/04/710680804.db2.gz WHLOHVMMWIFFJF-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038233270 710680585 /nfs/dbraw/zinc/68/05/85/710680585.db2.gz DYRIUFUEWBZCBY-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038233270 710680583 /nfs/dbraw/zinc/68/05/83/710680583.db2.gz DYRIUFUEWBZCBY-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)nn1 ZINC001038233273 710680844 /nfs/dbraw/zinc/68/08/44/710680844.db2.gz DYRIUFUEWBZCBY-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)nn1 ZINC001038233273 710680842 /nfs/dbraw/zinc/68/08/42/710680842.db2.gz DYRIUFUEWBZCBY-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnnn1CC ZINC001038237433 711580576 /nfs/dbraw/zinc/58/05/76/711580576.db2.gz XOGFRUAQVZWUDL-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnnn1CC ZINC001038237433 711580574 /nfs/dbraw/zinc/58/05/74/711580574.db2.gz XOGFRUAQVZWUDL-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnnn1CC ZINC001038237436 711580434 /nfs/dbraw/zinc/58/04/34/711580434.db2.gz XOGFRUAQVZWUDL-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnnn1CC ZINC001038237436 711580430 /nfs/dbraw/zinc/58/04/30/711580430.db2.gz XOGFRUAQVZWUDL-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038271942 710679910 /nfs/dbraw/zinc/67/99/10/710679910.db2.gz OOZUYOATYCDWIL-GVXVVHGQSA-N 1 2 234.299 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038271942 710679907 /nfs/dbraw/zinc/67/99/07/710679907.db2.gz OOZUYOATYCDWIL-GVXVVHGQSA-N 1 2 234.299 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038271943 710681236 /nfs/dbraw/zinc/68/12/36/710681236.db2.gz OOZUYOATYCDWIL-LOWVWBTDSA-N 1 2 234.299 -0.153 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@]12C[C@H]1COC2 ZINC001038271943 710681235 /nfs/dbraw/zinc/68/12/35/710681235.db2.gz OOZUYOATYCDWIL-LOWVWBTDSA-N 1 2 234.299 -0.153 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC(=O)N(C)C1 ZINC001038317770 710683935 /nfs/dbraw/zinc/68/39/35/710683935.db2.gz MLGMRXKKPFCYMC-GHMZBOCLSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CC(=O)N(C)C1 ZINC001038317770 710683932 /nfs/dbraw/zinc/68/39/32/710683932.db2.gz MLGMRXKKPFCYMC-GHMZBOCLSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CC(=O)N(C)C1 ZINC001038317773 710683835 /nfs/dbraw/zinc/68/38/35/710683835.db2.gz MLGMRXKKPFCYMC-MNOVXSKESA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC(=O)N(C)C1 ZINC001038317773 710683832 /nfs/dbraw/zinc/68/38/32/710683832.db2.gz MLGMRXKKPFCYMC-MNOVXSKESA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CC(=O)N(C)C1 ZINC001038317776 710683729 /nfs/dbraw/zinc/68/37/29/710683729.db2.gz MLGMRXKKPFCYMC-QWRGUYRKSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CC(=O)N(C)C1 ZINC001038317776 710683725 /nfs/dbraw/zinc/68/37/25/710683725.db2.gz MLGMRXKKPFCYMC-QWRGUYRKSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CC(=O)N(C)C1 ZINC001038317778 710684351 /nfs/dbraw/zinc/68/43/51/710684351.db2.gz MLGMRXKKPFCYMC-WDEREUQCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CC(=O)N(C)C1 ZINC001038317778 710684349 /nfs/dbraw/zinc/68/43/49/710684349.db2.gz MLGMRXKKPFCYMC-WDEREUQCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001038359534 710683406 /nfs/dbraw/zinc/68/34/06/710683406.db2.gz IMADQEVEXFBBLK-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001038359534 710683404 /nfs/dbraw/zinc/68/34/04/710683404.db2.gz IMADQEVEXFBBLK-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCNC1=O ZINC001038359535 710684215 /nfs/dbraw/zinc/68/42/15/710684215.db2.gz IMADQEVEXFBBLK-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCNC1=O ZINC001038359535 710684213 /nfs/dbraw/zinc/68/42/13/710684213.db2.gz IMADQEVEXFBBLK-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCNC1=O ZINC001038359536 710684143 /nfs/dbraw/zinc/68/41/43/710684143.db2.gz IMADQEVEXFBBLK-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCNC1=O ZINC001038359536 710684141 /nfs/dbraw/zinc/68/41/41/710684141.db2.gz IMADQEVEXFBBLK-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001038359537 710684022 /nfs/dbraw/zinc/68/40/22/710684022.db2.gz IMADQEVEXFBBLK-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCCNC1=O ZINC001038359537 710684019 /nfs/dbraw/zinc/68/40/19/710684019.db2.gz IMADQEVEXFBBLK-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]c(=O)[nH]c1C ZINC001038373324 710683518 /nfs/dbraw/zinc/68/35/18/710683518.db2.gz BVSVETIPGYWPFI-SECBINFHSA-N 1 2 248.286 -0.139 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]c(=O)[nH]c1C ZINC001038373324 710683515 /nfs/dbraw/zinc/68/35/15/710683515.db2.gz BVSVETIPGYWPFI-SECBINFHSA-N 1 2 248.286 -0.139 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]c(=O)[nH]c1C ZINC001038373325 710684318 /nfs/dbraw/zinc/68/43/18/710684318.db2.gz BVSVETIPGYWPFI-VIFPVBQESA-N 1 2 248.286 -0.139 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]c(=O)[nH]c1C ZINC001038373325 710684315 /nfs/dbraw/zinc/68/43/15/710684315.db2.gz BVSVETIPGYWPFI-VIFPVBQESA-N 1 2 248.286 -0.139 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038388111 710684494 /nfs/dbraw/zinc/68/44/94/710684494.db2.gz WHKZNPNHCAGTOH-SECBINFHSA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038388111 710684491 /nfs/dbraw/zinc/68/44/91/710684491.db2.gz WHKZNPNHCAGTOH-SECBINFHSA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038388112 710684156 /nfs/dbraw/zinc/68/41/56/710684156.db2.gz WHKZNPNHCAGTOH-VIFPVBQESA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038388112 710684153 /nfs/dbraw/zinc/68/41/53/710684153.db2.gz WHKZNPNHCAGTOH-VIFPVBQESA-N 1 2 246.270 -0.381 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCC(=O)N1 ZINC001038390009 710683782 /nfs/dbraw/zinc/68/37/82/710683782.db2.gz YFUUYYJROZUIEQ-GHMZBOCLSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCC(=O)N1 ZINC001038390009 710683778 /nfs/dbraw/zinc/68/37/78/710683778.db2.gz YFUUYYJROZUIEQ-GHMZBOCLSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCCC(=O)N1 ZINC001038390011 710684439 /nfs/dbraw/zinc/68/44/39/710684439.db2.gz YFUUYYJROZUIEQ-WDEREUQCSA-N 1 2 249.314 -0.521 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCC(=O)N1 ZINC001038390011 710684438 /nfs/dbraw/zinc/68/44/38/710684438.db2.gz YFUUYYJROZUIEQ-WDEREUQCSA-N 1 2 249.314 -0.521 20 30 BBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cn[nH]n1 ZINC001038434883 710686493 /nfs/dbraw/zinc/68/64/93/710686493.db2.gz MQQHYKABIGEYKG-MRVPVSSYSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn[nH]n1 ZINC001038434883 710686487 /nfs/dbraw/zinc/68/64/87/710686487.db2.gz MQQHYKABIGEYKG-MRVPVSSYSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cn[nH]n1 ZINC001038434894 710688127 /nfs/dbraw/zinc/68/81/27/710688127.db2.gz MQQHYKABIGEYKG-QMMMGPOBSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cn[nH]n1 ZINC001038434894 710688125 /nfs/dbraw/zinc/68/81/25/710688125.db2.gz MQQHYKABIGEYKG-QMMMGPOBSA-N 1 2 221.264 -0.205 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)NC1 ZINC001038446963 710688168 /nfs/dbraw/zinc/68/81/68/710688168.db2.gz BQEIRLYFQXJZHR-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)NC1 ZINC001038446963 710688165 /nfs/dbraw/zinc/68/81/65/710688165.db2.gz BQEIRLYFQXJZHR-GHMZBOCLSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)NC1 ZINC001038446966 710688071 /nfs/dbraw/zinc/68/80/71/710688071.db2.gz BQEIRLYFQXJZHR-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)NC1 ZINC001038446966 710688069 /nfs/dbraw/zinc/68/80/69/710688069.db2.gz BQEIRLYFQXJZHR-MNOVXSKESA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001038446968 710688054 /nfs/dbraw/zinc/68/80/54/710688054.db2.gz BQEIRLYFQXJZHR-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001038446968 710688051 /nfs/dbraw/zinc/68/80/51/710688051.db2.gz BQEIRLYFQXJZHR-QWRGUYRKSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001038446970 710687137 /nfs/dbraw/zinc/68/71/37/710687137.db2.gz BQEIRLYFQXJZHR-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)NC1 ZINC001038446970 710687133 /nfs/dbraw/zinc/68/71/33/710687133.db2.gz BQEIRLYFQXJZHR-WDEREUQCSA-N 1 2 249.314 -0.664 20 30 BBEDLO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn[nH]1 ZINC001038448811 711780816 /nfs/dbraw/zinc/78/08/16/711780816.db2.gz HSDTZMDMFXUPAD-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1cnn[nH]1 ZINC001038448811 711780815 /nfs/dbraw/zinc/78/08/15/711780815.db2.gz HSDTZMDMFXUPAD-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1cn[nH]n1 ZINC001038448811 711780814 /nfs/dbraw/zinc/78/08/14/711780814.db2.gz HSDTZMDMFXUPAD-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1cn[nH]n1 ZINC001038448811 711780812 /nfs/dbraw/zinc/78/08/12/711780812.db2.gz HSDTZMDMFXUPAD-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cnn[nH]1 ZINC001038448812 711780781 /nfs/dbraw/zinc/78/07/81/711780781.db2.gz HSDTZMDMFXUPAD-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1cnn[nH]1 ZINC001038448812 711780779 /nfs/dbraw/zinc/78/07/79/711780779.db2.gz HSDTZMDMFXUPAD-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cn[nH]n1 ZINC001038448812 711780778 /nfs/dbraw/zinc/78/07/78/711780778.db2.gz HSDTZMDMFXUPAD-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1cn[nH]n1 ZINC001038448812 711780777 /nfs/dbraw/zinc/78/07/77/711780777.db2.gz HSDTZMDMFXUPAD-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC001038578785 710695312 /nfs/dbraw/zinc/69/53/12/710695312.db2.gz LNSONELWAYXPQL-SECBINFHSA-N 1 2 233.275 -0.450 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC001038578785 710695309 /nfs/dbraw/zinc/69/53/09/710695309.db2.gz LNSONELWAYXPQL-SECBINFHSA-N 1 2 233.275 -0.450 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038578789 710696056 /nfs/dbraw/zinc/69/60/56/710696056.db2.gz LNSONELWAYXPQL-VIFPVBQESA-N 1 2 233.275 -0.450 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038578789 710696051 /nfs/dbraw/zinc/69/60/51/710696051.db2.gz LNSONELWAYXPQL-VIFPVBQESA-N 1 2 233.275 -0.450 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038582998 710696685 /nfs/dbraw/zinc/69/66/85/710696685.db2.gz RENPJFXWYGCGII-JTQLQIEISA-N 1 2 247.302 -0.059 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038582998 710696679 /nfs/dbraw/zinc/69/66/79/710696679.db2.gz RENPJFXWYGCGII-JTQLQIEISA-N 1 2 247.302 -0.059 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC001038583001 710697409 /nfs/dbraw/zinc/69/74/09/710697409.db2.gz RENPJFXWYGCGII-SNVBAGLBSA-N 1 2 247.302 -0.059 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC001038583001 710697406 /nfs/dbraw/zinc/69/74/06/710697406.db2.gz RENPJFXWYGCGII-SNVBAGLBSA-N 1 2 247.302 -0.059 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]c(=O)n1C ZINC001038585285 711881347 /nfs/dbraw/zinc/88/13/47/711881347.db2.gz BHBRANNTKPNFND-SECBINFHSA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]c(=O)n1C ZINC001038585285 711881346 /nfs/dbraw/zinc/88/13/46/711881346.db2.gz BHBRANNTKPNFND-SECBINFHSA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1c[nH]c(=O)n1C ZINC001038585286 711881368 /nfs/dbraw/zinc/88/13/68/711881368.db2.gz BHBRANNTKPNFND-VIFPVBQESA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1c[nH]c(=O)n1C ZINC001038585286 711881367 /nfs/dbraw/zinc/88/13/67/711881367.db2.gz BHBRANNTKPNFND-VIFPVBQESA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1C ZINC001038593361 710696916 /nfs/dbraw/zinc/69/69/16/710696916.db2.gz QYQIJHVZWZTNQZ-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1C ZINC001038593361 710696911 /nfs/dbraw/zinc/69/69/11/710696911.db2.gz QYQIJHVZWZTNQZ-MNOVXSKESA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)N1C ZINC001038593366 710697444 /nfs/dbraw/zinc/69/74/44/710697444.db2.gz QYQIJHVZWZTNQZ-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)N1C ZINC001038593366 710697439 /nfs/dbraw/zinc/69/74/39/710697439.db2.gz QYQIJHVZWZTNQZ-QWRGUYRKSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038600361 710697119 /nfs/dbraw/zinc/69/71/19/710697119.db2.gz PINXNEIRPUHXTD-NNYUYHANSA-N 1 2 234.299 -0.298 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038600361 710697117 /nfs/dbraw/zinc/69/71/17/710697117.db2.gz PINXNEIRPUHXTD-NNYUYHANSA-N 1 2 234.299 -0.298 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038600362 710697473 /nfs/dbraw/zinc/69/74/73/710697473.db2.gz PINXNEIRPUHXTD-WYUUTHIRSA-N 1 2 234.299 -0.298 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038600362 710697468 /nfs/dbraw/zinc/69/74/68/710697468.db2.gz PINXNEIRPUHXTD-WYUUTHIRSA-N 1 2 234.299 -0.298 20 30 BBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1nnn(C)n1 ZINC001038609251 710698840 /nfs/dbraw/zinc/69/88/40/710698840.db2.gz BWFNFOSEHDRZBI-MRVPVSSYSA-N 1 2 236.279 -0.800 20 30 BBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1nnn(C)n1 ZINC001038609251 710698837 /nfs/dbraw/zinc/69/88/37/710698837.db2.gz BWFNFOSEHDRZBI-MRVPVSSYSA-N 1 2 236.279 -0.800 20 30 BBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nnn(C)n1 ZINC001038609253 710699778 /nfs/dbraw/zinc/69/97/78/710699778.db2.gz BWFNFOSEHDRZBI-QMMMGPOBSA-N 1 2 236.279 -0.800 20 30 BBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nnn(C)n1 ZINC001038609253 710699775 /nfs/dbraw/zinc/69/97/75/710699775.db2.gz BWFNFOSEHDRZBI-QMMMGPOBSA-N 1 2 236.279 -0.800 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCN(C)C1=O ZINC001038629311 710604915 /nfs/dbraw/zinc/60/49/15/710604915.db2.gz SATXARVMJVBHDU-GHMZBOCLSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCN(C)C1=O ZINC001038629311 710604911 /nfs/dbraw/zinc/60/49/11/710604911.db2.gz SATXARVMJVBHDU-GHMZBOCLSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001038629313 710604080 /nfs/dbraw/zinc/60/40/80/710604080.db2.gz SATXARVMJVBHDU-MNOVXSKESA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001038629313 710604074 /nfs/dbraw/zinc/60/40/74/710604074.db2.gz SATXARVMJVBHDU-MNOVXSKESA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001038629315 710604403 /nfs/dbraw/zinc/60/44/03/710604403.db2.gz SATXARVMJVBHDU-QWRGUYRKSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCN(C)C1=O ZINC001038629315 710604402 /nfs/dbraw/zinc/60/44/02/710604402.db2.gz SATXARVMJVBHDU-QWRGUYRKSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCN(C)C1=O ZINC001038629317 710604429 /nfs/dbraw/zinc/60/44/29/710604429.db2.gz SATXARVMJVBHDU-WDEREUQCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCN(C)C1=O ZINC001038629317 710604428 /nfs/dbraw/zinc/60/44/28/710604428.db2.gz SATXARVMJVBHDU-WDEREUQCSA-N 1 2 249.314 -0.712 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)N1C ZINC001038632388 710609208 /nfs/dbraw/zinc/60/92/08/710609208.db2.gz QYQIJHVZWZTNQZ-GHMZBOCLSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCC(=O)N1C ZINC001038632388 710609205 /nfs/dbraw/zinc/60/92/05/710609205.db2.gz QYQIJHVZWZTNQZ-GHMZBOCLSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)N1C ZINC001038632391 710609352 /nfs/dbraw/zinc/60/93/52/710609352.db2.gz QYQIJHVZWZTNQZ-WDEREUQCSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCC(=O)N1C ZINC001038632391 710609350 /nfs/dbraw/zinc/60/93/50/710609350.db2.gz QYQIJHVZWZTNQZ-WDEREUQCSA-N 1 2 249.314 -0.569 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)c(=O)[nH]1 ZINC001038659115 710700370 /nfs/dbraw/zinc/70/03/70/710700370.db2.gz XYZHGJDEZHGTIL-SECBINFHSA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(C)c(=O)[nH]1 ZINC001038659115 710700367 /nfs/dbraw/zinc/70/03/67/710700367.db2.gz XYZHGJDEZHGTIL-SECBINFHSA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)c(=O)[nH]1 ZINC001038659117 710698667 /nfs/dbraw/zinc/69/86/67/710698667.db2.gz XYZHGJDEZHGTIL-VIFPVBQESA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(C)c(=O)[nH]1 ZINC001038659117 710698660 /nfs/dbraw/zinc/69/86/60/710698660.db2.gz XYZHGJDEZHGTIL-VIFPVBQESA-N 1 2 248.286 -0.437 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038736253 710703933 /nfs/dbraw/zinc/70/39/33/710703933.db2.gz OPZZVTDWQQIYQS-LLVKDONJSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038736253 710703929 /nfs/dbraw/zinc/70/39/29/710703929.db2.gz OPZZVTDWQQIYQS-LLVKDONJSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnnc1 ZINC001038736255 710703263 /nfs/dbraw/zinc/70/32/63/710703263.db2.gz OPZZVTDWQQIYQS-NSHDSACASA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccnnc1 ZINC001038736255 710703260 /nfs/dbraw/zinc/70/32/60/710703260.db2.gz OPZZVTDWQQIYQS-NSHDSACASA-N 1 2 230.271 -0.086 20 30 BBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038801229 710707092 /nfs/dbraw/zinc/70/70/92/710707092.db2.gz FEAXYKYSUOKMKL-SECBINFHSA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038801229 710707089 /nfs/dbraw/zinc/70/70/89/710707089.db2.gz FEAXYKYSUOKMKL-SECBINFHSA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038801231 710705987 /nfs/dbraw/zinc/70/59/87/710705987.db2.gz FEAXYKYSUOKMKL-VIFPVBQESA-N 1 2 235.291 -0.195 20 30 BBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038801231 710705984 /nfs/dbraw/zinc/70/59/84/710705984.db2.gz FEAXYKYSUOKMKL-VIFPVBQESA-N 1 2 235.291 -0.195 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038801931 710705900 /nfs/dbraw/zinc/70/59/00/710705900.db2.gz KPVNZDZWXDBROB-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038801931 710705897 /nfs/dbraw/zinc/70/58/97/710705897.db2.gz KPVNZDZWXDBROB-SECBINFHSA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038801932 710707044 /nfs/dbraw/zinc/70/70/44/710707044.db2.gz KPVNZDZWXDBROB-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038801932 710707039 /nfs/dbraw/zinc/70/70/39/710707039.db2.gz KPVNZDZWXDBROB-VIFPVBQESA-N 1 2 233.275 -0.748 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038819510 710707671 /nfs/dbraw/zinc/70/76/71/710707671.db2.gz ZGWUKUSTHSTLAT-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038819510 710707667 /nfs/dbraw/zinc/70/76/67/710707667.db2.gz ZGWUKUSTHSTLAT-JTQLQIEISA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038819511 710707381 /nfs/dbraw/zinc/70/73/81/710707381.db2.gz ZGWUKUSTHSTLAT-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038819511 710707378 /nfs/dbraw/zinc/70/73/78/710707378.db2.gz ZGWUKUSTHSTLAT-SNVBAGLBSA-N 1 2 247.302 -0.358 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038821446 710708390 /nfs/dbraw/zinc/70/83/90/710708390.db2.gz SDGZSAANDLCGQH-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038821446 710708387 /nfs/dbraw/zinc/70/83/87/710708387.db2.gz SDGZSAANDLCGQH-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038821447 710707591 /nfs/dbraw/zinc/70/75/91/710707591.db2.gz SDGZSAANDLCGQH-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038821447 710707585 /nfs/dbraw/zinc/70/75/85/710707585.db2.gz SDGZSAANDLCGQH-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038824935 710710266 /nfs/dbraw/zinc/71/02/66/710710266.db2.gz DQSAVPVNKZXEOQ-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038824935 710710264 /nfs/dbraw/zinc/71/02/64/710710264.db2.gz DQSAVPVNKZXEOQ-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038824935 710710260 /nfs/dbraw/zinc/71/02/60/710710260.db2.gz DQSAVPVNKZXEOQ-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038824935 710710256 /nfs/dbraw/zinc/71/02/56/710710256.db2.gz DQSAVPVNKZXEOQ-SECBINFHSA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038824937 710710173 /nfs/dbraw/zinc/71/01/73/710710173.db2.gz DQSAVPVNKZXEOQ-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038824937 710710170 /nfs/dbraw/zinc/71/01/70/710710170.db2.gz DQSAVPVNKZXEOQ-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038824937 710710168 /nfs/dbraw/zinc/71/01/68/710710168.db2.gz DQSAVPVNKZXEOQ-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038824937 710710164 /nfs/dbraw/zinc/71/01/64/710710164.db2.gz DQSAVPVNKZXEOQ-VIFPVBQESA-N 1 2 233.275 -0.368 20 30 BBEDLO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038826692 710709407 /nfs/dbraw/zinc/70/94/07/710709407.db2.gz RIMJOIQTTFOHPL-MRVPVSSYSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038826692 710709404 /nfs/dbraw/zinc/70/94/04/710709404.db2.gz RIMJOIQTTFOHPL-MRVPVSSYSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038826696 710710286 /nfs/dbraw/zinc/71/02/86/710710286.db2.gz RIMJOIQTTFOHPL-QMMMGPOBSA-N 1 2 221.264 -0.205 20 30 BBEDLO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038826696 710710285 /nfs/dbraw/zinc/71/02/85/710710285.db2.gz RIMJOIQTTFOHPL-QMMMGPOBSA-N 1 2 221.264 -0.205 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038836615 710708996 /nfs/dbraw/zinc/70/89/96/710708996.db2.gz KKRXUCPGVPGAKV-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038836615 710708992 /nfs/dbraw/zinc/70/89/92/710708992.db2.gz KKRXUCPGVPGAKV-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038836620 710709654 /nfs/dbraw/zinc/70/96/54/710709654.db2.gz KKRXUCPGVPGAKV-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038836620 710709651 /nfs/dbraw/zinc/70/96/51/710709651.db2.gz KKRXUCPGVPGAKV-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO CC#CC[N@H+]1CC[C@@H]1CNC(=O)c1cnon1 ZINC001038837526 710710142 /nfs/dbraw/zinc/71/01/42/710710142.db2.gz LYKBTVROLHRDAM-SECBINFHSA-N 1 2 234.259 -0.103 20 30 BBEDLO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnon1 ZINC001038837526 710710140 /nfs/dbraw/zinc/71/01/40/710710140.db2.gz LYKBTVROLHRDAM-SECBINFHSA-N 1 2 234.259 -0.103 20 30 BBEDLO CC#CC[N@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038837527 710709767 /nfs/dbraw/zinc/70/97/67/710709767.db2.gz LYKBTVROLHRDAM-VIFPVBQESA-N 1 2 234.259 -0.103 20 30 BBEDLO CC#CC[N@@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038837527 710709763 /nfs/dbraw/zinc/70/97/63/710709763.db2.gz LYKBTVROLHRDAM-VIFPVBQESA-N 1 2 234.259 -0.103 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038847251 711752352 /nfs/dbraw/zinc/75/23/52/711752352.db2.gz ICCXPSJVXKUVHP-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038847251 711752350 /nfs/dbraw/zinc/75/23/50/711752350.db2.gz ICCXPSJVXKUVHP-JTQLQIEISA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038847256 711752264 /nfs/dbraw/zinc/75/22/64/711752264.db2.gz ICCXPSJVXKUVHP-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038847256 711752263 /nfs/dbraw/zinc/75/22/63/711752263.db2.gz ICCXPSJVXKUVHP-SNVBAGLBSA-N 1 2 230.271 -0.086 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(CC)nn1 ZINC001038852985 710712745 /nfs/dbraw/zinc/71/27/45/710712745.db2.gz IMEZEJZLYBKBPC-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1cn(CC)nn1 ZINC001038852985 710712743 /nfs/dbraw/zinc/71/27/43/710712743.db2.gz IMEZEJZLYBKBPC-JTQLQIEISA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(CC)nn1 ZINC001038852986 710709867 /nfs/dbraw/zinc/70/98/67/710709867.db2.gz IMEZEJZLYBKBPC-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(CC)nn1 ZINC001038852986 710709865 /nfs/dbraw/zinc/70/98/65/710709865.db2.gz IMEZEJZLYBKBPC-SNVBAGLBSA-N 1 2 247.302 -0.265 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC001038928469 710714682 /nfs/dbraw/zinc/71/46/82/710714682.db2.gz RNWYZYYHQDCRSN-UWVGGRQHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC001038928469 710714680 /nfs/dbraw/zinc/71/46/80/710714680.db2.gz RNWYZYYHQDCRSN-UWVGGRQHSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC001038928470 710713646 /nfs/dbraw/zinc/71/36/46/710713646.db2.gz RNWYZYYHQDCRSN-ZJUUUORDSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC001038928470 710713640 /nfs/dbraw/zinc/71/36/40/710713640.db2.gz RNWYZYYHQDCRSN-ZJUUUORDSA-N 1 2 235.287 -0.911 20 30 BBEDLO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039022426 710717540 /nfs/dbraw/zinc/71/75/40/710717540.db2.gz PUHMEWJHAOXCAR-JTQLQIEISA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039022426 710717534 /nfs/dbraw/zinc/71/75/34/710717534.db2.gz PUHMEWJHAOXCAR-JTQLQIEISA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039022430 710718386 /nfs/dbraw/zinc/71/83/86/710718386.db2.gz PUHMEWJHAOXCAR-SNVBAGLBSA-N 1 2 232.287 -0.143 20 30 BBEDLO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039022430 710718384 /nfs/dbraw/zinc/71/83/84/710718384.db2.gz PUHMEWJHAOXCAR-SNVBAGLBSA-N 1 2 232.287 -0.143 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2cnnn2)C1 ZINC001042459842 710783915 /nfs/dbraw/zinc/78/39/15/710783915.db2.gz HVDGUGRNDRGNGZ-UHFFFAOYSA-N 1 2 236.279 -0.998 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCC(=O)N2)C1 ZINC001042540867 710790670 /nfs/dbraw/zinc/79/06/70/710790670.db2.gz OAUJMHSRLCFTBV-SNVBAGLBSA-N 1 2 237.303 -0.406 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2CCC(=O)N2)C1 ZINC001042542330 710790804 /nfs/dbraw/zinc/79/08/04/710790804.db2.gz QRVMVPLPIRLZQA-LLVKDONJSA-N 1 2 249.314 -0.569 20 30 BBEDLO CN(C(=O)c1cc(C#N)c[nH]1)C1C[NH+](CCO)C1 ZINC001042589476 710793167 /nfs/dbraw/zinc/79/31/67/710793167.db2.gz GZLBNALZTIAHNN-UHFFFAOYSA-N 1 2 248.286 -0.365 20 30 BBEDLO CN(C(=O)c1c[nH]c(C#N)c1)C1C[NH+](CCO)C1 ZINC001042630580 711790614 /nfs/dbraw/zinc/79/06/14/711790614.db2.gz KESBWBIEOOWBQV-UHFFFAOYSA-N 1 2 248.286 -0.365 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2COC(=O)N2)C1 ZINC001042675502 711796990 /nfs/dbraw/zinc/79/69/90/711796990.db2.gz RZQRUBVYUDUYQN-SECBINFHSA-N 1 2 239.275 -0.577 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2COC(=O)N2)C1 ZINC001042675503 711796968 /nfs/dbraw/zinc/79/69/68/711796968.db2.gz RZQRUBVYUDUYQN-VIFPVBQESA-N 1 2 239.275 -0.577 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnnn2C)C1 ZINC001042678405 711797233 /nfs/dbraw/zinc/79/72/33/711797233.db2.gz NUSFMXGSDLSXHR-UHFFFAOYSA-N 1 2 247.302 -0.405 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cn(C)nn2)C1 ZINC001042684428 710796828 /nfs/dbraw/zinc/79/68/28/710796828.db2.gz XNFFRQPHDRNGJH-UHFFFAOYSA-N 1 2 247.302 -0.405 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2ncn(C)n2)C1 ZINC001042688914 710796395 /nfs/dbraw/zinc/79/63/95/710796395.db2.gz PQLDIYUIRIEKCC-UHFFFAOYSA-N 1 2 247.302 -0.405 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2nnc(C)[nH]2)C1 ZINC001042700380 710798317 /nfs/dbraw/zinc/79/83/17/710798317.db2.gz WAKDXJCAWNNKGQ-UHFFFAOYSA-N 1 2 249.318 -0.016 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2ncnn2)C1 ZINC001042728689 710798112 /nfs/dbraw/zinc/79/81/12/710798112.db2.gz HZTBFUQUQSGFAF-UHFFFAOYSA-N 1 2 236.279 -0.998 20 30 BBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cn2nccn2)C1 ZINC001042798523 710799983 /nfs/dbraw/zinc/79/99/83/710799983.db2.gz CQSIZJXFABHGOL-UHFFFAOYSA-N 1 2 249.318 -0.003 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2nccn2)C1 ZINC001042800953 710799858 /nfs/dbraw/zinc/79/98/58/710799858.db2.gz PCTIFWRXWBCOOE-UHFFFAOYSA-N 1 2 235.291 -0.393 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cn[nH]n2)C1 ZINC001043205284 710803862 /nfs/dbraw/zinc/80/38/62/710803862.db2.gz JYIIDQJCXGYNAU-UHFFFAOYSA-N 1 2 233.275 -0.416 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2n[nH]nc2C)C1 ZINC001043506461 711948023 /nfs/dbraw/zinc/94/80/23/711948023.db2.gz BHWMLBFOKFRFLK-UHFFFAOYSA-N 1 2 247.302 -0.107 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2CCNC2=O)C1 ZINC001043529158 710809695 /nfs/dbraw/zinc/80/96/95/710809695.db2.gz VXGQIUSQEGDYHQ-JTQLQIEISA-N 1 2 237.303 -0.549 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCNC2=O)C1 ZINC001043529159 710808701 /nfs/dbraw/zinc/80/87/01/710808701.db2.gz VXGQIUSQEGDYHQ-SNVBAGLBSA-N 1 2 237.303 -0.549 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)c2c[nH]c(=O)cn2)C1 ZINC001043675346 710811622 /nfs/dbraw/zinc/81/16/22/710811622.db2.gz XIPAEKDEFLCSIC-UHFFFAOYSA-N 1 2 248.286 -0.288 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@H]2C[C@H]2C(N)=O)C1 ZINC001043896128 710814340 /nfs/dbraw/zinc/81/43/40/710814340.db2.gz ZZBHDINBMOBKPF-ZJUUUORDSA-N 1 2 237.303 -0.564 20 30 BBEDLO C#CCN1CC(N(C)C(=O)Cc2c[nH+]c[nH]2)C1 ZINC001043977354 710817125 /nfs/dbraw/zinc/81/71/25/710817125.db2.gz JOONWMZVDACWBP-UHFFFAOYSA-N 1 2 232.287 -0.272 20 30 BBEDLO CN(C(=O)Cc1c[nH+]c[nH]1)C1CN(CC#N)C1 ZINC001043978230 710816056 /nfs/dbraw/zinc/81/60/56/710816056.db2.gz SCXYZXOETCBITB-UHFFFAOYSA-N 1 2 233.275 -0.382 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnn(C)n2)C1 ZINC001044050059 710818564 /nfs/dbraw/zinc/81/85/64/710818564.db2.gz GZSULBHPZLPRIF-UHFFFAOYSA-N 1 2 247.302 -0.405 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2nc[nH]n2)C1 ZINC001044070029 710818237 /nfs/dbraw/zinc/81/82/37/710818237.db2.gz DEWNYMANSPWEGY-UHFFFAOYSA-N 1 2 233.275 -0.416 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)c2cnon2)C1 ZINC001044077157 710818056 /nfs/dbraw/zinc/81/80/56/710818056.db2.gz UHYNKMPSPWOLJA-UHFFFAOYSA-N 1 2 234.259 -0.151 20 30 BBEDLO CN(C(=O)Cc1[nH]cc[nH+]1)C1CN(CC#N)C1 ZINC001044090790 710818110 /nfs/dbraw/zinc/81/81/10/710818110.db2.gz QTJWWNOKBQFCCT-UHFFFAOYSA-N 1 2 233.275 -0.382 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)Cc2nnc[nH]2)C1 ZINC001044163020 710820667 /nfs/dbraw/zinc/82/06/67/710820667.db2.gz KOITWJSWQKYVMN-UHFFFAOYSA-N 1 2 247.302 -0.487 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cc2nnc[nH]2)C1 ZINC001044163233 710819408 /nfs/dbraw/zinc/81/94/08/710819408.db2.gz NITUPEFIIKPUSH-UHFFFAOYSA-N 1 2 235.291 -0.324 20 30 BBEDLO CN(C(=O)Cc1c[nH+]cn1C)C1CN(CC#N)C1 ZINC001044186247 710822084 /nfs/dbraw/zinc/82/20/84/710822084.db2.gz LQJLUUQSXGOHFH-UHFFFAOYSA-N 1 2 247.302 -0.371 20 30 BBEDLO C#CCN1CC(N(C)C(=O)Cc2c[nH+]cn2C)C1 ZINC001044186480 710821721 /nfs/dbraw/zinc/82/17/21/710821721.db2.gz PKCOMNUXCQQHCV-UHFFFAOYSA-N 1 2 246.314 -0.262 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)[C@@H]2CCC(=O)N2)C1 ZINC001044203395 710820954 /nfs/dbraw/zinc/82/09/54/710820954.db2.gz OAUJMHSRLCFTBV-JTQLQIEISA-N 1 2 237.303 -0.406 20 30 BBEDLO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCC(=O)N2)C1 ZINC001044207728 710821982 /nfs/dbraw/zinc/82/19/82/710821982.db2.gz QRVMVPLPIRLZQA-NSHDSACASA-N 1 2 249.314 -0.569 20 30 BBEDLO Cc1[nH+]c[nH]c1CC(=O)N(C)C1CN(CC#N)C1 ZINC001044232204 710821993 /nfs/dbraw/zinc/82/19/93/710821993.db2.gz IMEVSEWPWHJDJE-UHFFFAOYSA-N 1 2 247.302 -0.073 20 30 BBEDLO C=CC[NH+]1CC(N(C)C(=O)Cn2cncn2)C1 ZINC001044268892 710823789 /nfs/dbraw/zinc/82/37/89/710823789.db2.gz ZUNAKIHBNPSICU-UHFFFAOYSA-N 1 2 235.291 -0.393 20 30 BBEDLO C=C(C)C[NH+]1CC(N(C)C(=O)Cn2cncn2)C1 ZINC001044269441 710822802 /nfs/dbraw/zinc/82/28/02/710822802.db2.gz LCORKECXWIYGRC-UHFFFAOYSA-N 1 2 249.318 -0.003 20 30 BBEDLO CN(C(=O)Cn1cc[nH+]c1)C1CN(CC#N)C1 ZINC001044364354 710824579 /nfs/dbraw/zinc/82/45/79/710824579.db2.gz PXRWSGMSONHEAM-UHFFFAOYSA-N 1 2 233.275 -0.451 20 30 BBEDLO C#CCN1CC(N(C)C(=O)Cn2cc[nH+]c2)C1 ZINC001044364470 710824729 /nfs/dbraw/zinc/82/47/29/710824729.db2.gz XYXTVVPWYIQGCS-UHFFFAOYSA-N 1 2 232.287 -0.341 20 30 BBEDLO CC#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(F)F)C1 ZINC001047271431 710870410 /nfs/dbraw/zinc/87/04/10/710870410.db2.gz MRHQOAHVFNBMTG-IUCAKERBSA-N 1 2 246.257 -0.222 20 30 BBEDLO CC#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(F)F)C1 ZINC001047271431 710870406 /nfs/dbraw/zinc/87/04/06/710870406.db2.gz MRHQOAHVFNBMTG-IUCAKERBSA-N 1 2 246.257 -0.222 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(F)F)C1 ZINC001047274216 710870069 /nfs/dbraw/zinc/87/00/69/710870069.db2.gz HBNHXSBRESKLPB-IUCAKERBSA-N 1 2 246.257 -0.222 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(F)F)C1 ZINC001047274216 710870068 /nfs/dbraw/zinc/87/00/68/710870068.db2.gz HBNHXSBRESKLPB-IUCAKERBSA-N 1 2 246.257 -0.222 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(C)F)C1 ZINC001047276130 710869944 /nfs/dbraw/zinc/86/99/44/710869944.db2.gz JZTKJAIWILZAMU-UWVGGRQHSA-N 1 2 242.294 -0.129 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(C)F)C1 ZINC001047276130 710869941 /nfs/dbraw/zinc/86/99/41/710869941.db2.gz JZTKJAIWILZAMU-UWVGGRQHSA-N 1 2 242.294 -0.129 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccon2)C1 ZINC001047311380 710870937 /nfs/dbraw/zinc/87/09/37/710870937.db2.gz XBGMQZGVXCUVNR-QWRGUYRKSA-N 1 2 249.270 -0.575 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccon2)C1 ZINC001047311380 710870931 /nfs/dbraw/zinc/87/09/31/710870931.db2.gz XBGMQZGVXCUVNR-QWRGUYRKSA-N 1 2 249.270 -0.575 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccn[nH]2)C1 ZINC001047311964 710870026 /nfs/dbraw/zinc/87/00/26/710870026.db2.gz NLUPTELGAHEZDZ-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccn[nH]2)C1 ZINC001047311964 710870022 /nfs/dbraw/zinc/87/00/22/710870022.db2.gz NLUPTELGAHEZDZ-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc[nH]n2)C1 ZINC001047311964 710870018 /nfs/dbraw/zinc/87/00/18/710870018.db2.gz NLUPTELGAHEZDZ-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cc[nH]n2)C1 ZINC001047311964 710870014 /nfs/dbraw/zinc/87/00/14/710870014.db2.gz NLUPTELGAHEZDZ-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn[nH]c2)C1 ZINC001047314039 710869960 /nfs/dbraw/zinc/86/99/60/710869960.db2.gz XPIFABXAKKNNSU-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cn[nH]c2)C1 ZINC001047314039 710869957 /nfs/dbraw/zinc/86/99/57/710869957.db2.gz XPIFABXAKKNNSU-QWRGUYRKSA-N 1 2 248.286 -0.840 20 30 BBEDLO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cocn2)C1 ZINC001047321045 710870485 /nfs/dbraw/zinc/87/04/85/710870485.db2.gz GHXYONWZEPVEGR-QWRGUYRKSA-N 1 2 249.270 -0.575 20 30 BBEDLO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2cocn2)C1 ZINC001047321045 710870481 /nfs/dbraw/zinc/87/04/81/710870481.db2.gz GHXYONWZEPVEGR-QWRGUYRKSA-N 1 2 249.270 -0.575 20 30 BBEDLO C#CCC[N@@H+]1CCOC[C@H]1CNC(C)=O ZINC001050783033 710954647 /nfs/dbraw/zinc/95/46/47/710954647.db2.gz XZVVGDZNPBQEAX-LLVKDONJSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCC[N@H+]1CCOC[C@H]1CNC(C)=O ZINC001050783033 710954643 /nfs/dbraw/zinc/95/46/43/710954643.db2.gz XZVVGDZNPBQEAX-LLVKDONJSA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCC[N@@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050783034 710954556 /nfs/dbraw/zinc/95/45/56/710954556.db2.gz XZVVGDZNPBQEAX-NSHDSACASA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCC[N@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050783034 710954555 /nfs/dbraw/zinc/95/45/55/710954555.db2.gz XZVVGDZNPBQEAX-NSHDSACASA-N 1 2 210.277 -0.153 20 30 BBEDLO C#CCC[NH+]1CC2(C1)C[C@@H](NC(C)=O)CO2 ZINC001053709288 710921802 /nfs/dbraw/zinc/92/18/02/710921802.db2.gz SSYCJHJHCRMJBN-LLVKDONJSA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CCC[NH+]1CC2(C1)C[C@H](NC(C)=O)CO2 ZINC001053709289 710920974 /nfs/dbraw/zinc/92/09/74/710920974.db2.gz SSYCJHJHCRMJBN-NSHDSACASA-N 1 2 222.288 -0.011 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](NC(C)=O)[C@@H](n2ccnn2)C1 ZINC001069884289 711075937 /nfs/dbraw/zinc/07/59/37/711075937.db2.gz CEFRIALAMRXQQB-MNOVXSKESA-N 1 2 233.275 -0.727 20 30 BBEDLO C#CC[N@H+]1C[C@@H](NC(C)=O)[C@@H](n2ccnn2)C1 ZINC001069884289 711075932 /nfs/dbraw/zinc/07/59/32/711075932.db2.gz CEFRIALAMRXQQB-MNOVXSKESA-N 1 2 233.275 -0.727 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](NC(=O)CC)[C@@H](n2ccnn2)C1 ZINC001069885011 711077208 /nfs/dbraw/zinc/07/72/08/711077208.db2.gz MNTRGJDHVZOIMS-MNOVXSKESA-N 1 2 247.302 -0.337 20 30 BBEDLO C#CC[N@H+]1C[C@@H](NC(=O)CC)[C@@H](n2ccnn2)C1 ZINC001069885011 711077202 /nfs/dbraw/zinc/07/72/02/711077202.db2.gz MNTRGJDHVZOIMS-MNOVXSKESA-N 1 2 247.302 -0.337 20 30 BBEDLO CC(=O)N1C[C@@H](c2c[nH+]cn2C)[C@H](NCC#N)C1 ZINC001070605894 711143086 /nfs/dbraw/zinc/14/30/86/711143086.db2.gz AKJAKSRXYGFRCE-GHMZBOCLSA-N 1 2 247.302 -0.152 20 30 BBEDLO C=CC[N@H+]1CCNC(=O)CCN(C(C)=O)CC1 ZINC001070925141 711154774 /nfs/dbraw/zinc/15/47/74/711154774.db2.gz IHRDDZALZDXSIE-UHFFFAOYSA-N 1 2 239.319 -0.157 20 30 BBEDLO C=CC[N@@H+]1CCNC(=O)CCN(C(C)=O)CC1 ZINC001070925141 711154773 /nfs/dbraw/zinc/15/47/73/711154773.db2.gz IHRDDZALZDXSIE-UHFFFAOYSA-N 1 2 239.319 -0.157 20 30 BBEDLO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(F)F)C1 ZINC001076659017 711806946 /nfs/dbraw/zinc/80/69/46/711806946.db2.gz YPSSVHCRGCLJMW-RNFRBKRXSA-N 1 2 220.219 -0.401 20 30 BBEDLO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(F)F)C1 ZINC001076659017 711806945 /nfs/dbraw/zinc/80/69/45/711806945.db2.gz YPSSVHCRGCLJMW-RNFRBKRXSA-N 1 2 220.219 -0.401 20 30 BBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(F)F)C1 ZINC001076660672 711806932 /nfs/dbraw/zinc/80/69/32/711806932.db2.gz BFASMWRJIHLVNS-HTQZYQBOSA-N 1 2 232.230 -0.564 20 30 BBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(F)F)C1 ZINC001076660672 711806931 /nfs/dbraw/zinc/80/69/31/711806931.db2.gz BFASMWRJIHLVNS-HTQZYQBOSA-N 1 2 232.230 -0.564 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2CC2)C1 ZINC001076663566 711806955 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CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)F)C1 ZINC001076670330 711808039 /nfs/dbraw/zinc/80/80/39/711808039.db2.gz DVMVTDGJLVJNCH-NXEZZACHSA-N 1 2 242.294 -0.081 20 30 BBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)F)C1 ZINC001076670330 711808038 /nfs/dbraw/zinc/80/80/38/711808038.db2.gz DVMVTDGJLVJNCH-NXEZZACHSA-N 1 2 242.294 -0.081 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1 ZINC001076673948 711807613 /nfs/dbraw/zinc/80/76/13/711807613.db2.gz JTTGNROUSWIVOY-VXGBXAGGSA-N 1 2 245.282 -0.510 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1 ZINC001076673948 711807612 /nfs/dbraw/zinc/80/76/12/711807612.db2.gz JTTGNROUSWIVOY-VXGBXAGGSA-N 1 2 245.282 -0.510 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cccnc2)C1 ZINC001076674934 711807790 /nfs/dbraw/zinc/80/77/90/711807790.db2.gz CMNRZTPVTAPQAR-VXGBXAGGSA-N 1 2 245.282 -0.510 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cccnc2)C1 ZINC001076674934 711807789 /nfs/dbraw/zinc/80/77/89/711807789.db2.gz 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711809067 /nfs/dbraw/zinc/80/90/67/711809067.db2.gz ZIJVNOQATAYUKS-PSASIEDQSA-N 1 2 235.243 -0.917 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cocn2)C1 ZINC001076804866 711809066 /nfs/dbraw/zinc/80/90/66/711809066.db2.gz ZIJVNOQATAYUKS-PSASIEDQSA-N 1 2 235.243 -0.917 20 30 BBEDLO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cocn2)C1 ZINC001076808742 711808998 /nfs/dbraw/zinc/80/89/98/711808998.db2.gz RBXHBPGNYPRLOV-MWLCHTKSSA-N 1 2 249.270 -0.527 20 30 BBEDLO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cocn2)C1 ZINC001076808742 711808997 /nfs/dbraw/zinc/80/89/97/711808997.db2.gz RBXHBPGNYPRLOV-MWLCHTKSSA-N 1 2 249.270 -0.527 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cnc(C)[nH]2)C1 ZINC001076812651 711809062 /nfs/dbraw/zinc/80/90/62/711809062.db2.gz OTZOLEONIQEJFQ-GHMZBOCLSA-N 1 2 248.286 -0.874 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cnc(C)[nH]2)C1 ZINC001076812651 711809061 /nfs/dbraw/zinc/80/90/61/711809061.db2.gz OTZOLEONIQEJFQ-GHMZBOCLSA-N 1 2 248.286 -0.874 20 30 BBEDLO 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DRVCXFQPCGJZNO-MVWJERBFSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H](C)C2CC2)C1 ZINC001076848282 711809293 /nfs/dbraw/zinc/80/92/93/711809293.db2.gz DRVCXFQPCGJZNO-YUSALJHKSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H](C)C2CC2)C1 ZINC001076848282 711809292 /nfs/dbraw/zinc/80/92/92/711809292.db2.gz DRVCXFQPCGJZNO-YUSALJHKSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC001076853573 711809483 /nfs/dbraw/zinc/80/94/83/711809483.db2.gz YICZOBDOEIBNAY-MLGHIDQZSA-N 1 2 248.326 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC001076853573 711809482 /nfs/dbraw/zinc/80/94/82/711809482.db2.gz YICZOBDOEIBNAY-MLGHIDQZSA-N 1 2 248.326 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cc[nH]c2C)C1 ZINC001076859485 711809410 /nfs/dbraw/zinc/80/94/10/711809410.db2.gz NQERGKRANBWKMB-VXGBXAGGSA-N 1 2 247.298 -0.269 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cc[nH]c2C)C1 ZINC001076859485 711809408 /nfs/dbraw/zinc/80/94/08/711809408.db2.gz NQERGKRANBWKMB-VXGBXAGGSA-N 1 2 247.298 -0.269 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C2CC(C)C2)C1 ZINC001076864460 711809609 /nfs/dbraw/zinc/80/96/09/711809609.db2.gz IAKDHCBDYLWAEY-KIDURHIOSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2CC(C)C2)C1 ZINC001076864460 711809608 /nfs/dbraw/zinc/80/96/08/711809608.db2.gz IAKDHCBDYLWAEY-KIDURHIOSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccn(C)c2)C1 ZINC001076880328 711809767 /nfs/dbraw/zinc/80/97/67/711809767.db2.gz GDKYEAYSNPPRIY-VXGBXAGGSA-N 1 2 247.298 -0.567 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccn(C)c2)C1 ZINC001076880328 711809765 /nfs/dbraw/zinc/80/97/65/711809765.db2.gz GDKYEAYSNPPRIY-VXGBXAGGSA-N 1 2 247.298 -0.567 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CC2(C)C)C1 ZINC001076884393 711809805 /nfs/dbraw/zinc/80/98/05/711809805.db2.gz 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C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cocc2C)C1 ZINC001077520396 711852347 /nfs/dbraw/zinc/85/23/47/711852347.db2.gz IPMBUFDQYPEJHN-VXGBXAGGSA-N 1 2 248.282 -0.004 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cocc2C)C1 ZINC001077520396 711852343 /nfs/dbraw/zinc/85/23/43/711852343.db2.gz IPMBUFDQYPEJHN-VXGBXAGGSA-N 1 2 248.282 -0.004 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2C[C@@H]2C)C1 ZINC001077522619 711855012 /nfs/dbraw/zinc/85/50/12/711855012.db2.gz AODZBGKFNDIPHD-UKKRHICBSA-N 1 2 222.288 -0.563 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2C[C@@H]2C)C1 ZINC001077522619 711855011 /nfs/dbraw/zinc/85/50/11/711855011.db2.gz AODZBGKFNDIPHD-UKKRHICBSA-N 1 2 222.288 -0.563 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cc(C)co2)C1 ZINC001077541053 711869525 /nfs/dbraw/zinc/86/95/25/711869525.db2.gz MLCDQBNUJFKRHX-GHMZBOCLSA-N 1 2 248.282 -0.004 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cc(C)co2)C1 ZINC001077541053 711869524 /nfs/dbraw/zinc/86/95/24/711869524.db2.gz MLCDQBNUJFKRHX-GHMZBOCLSA-N 1 2 248.282 -0.004 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC001077542647 711872167 /nfs/dbraw/zinc/87/21/67/711872167.db2.gz LIARYYOICGNJQJ-KSSYENDESA-N 1 2 248.326 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC001077542647 711872166 /nfs/dbraw/zinc/87/21/66/711872166.db2.gz LIARYYOICGNJQJ-KSSYENDESA-N 1 2 248.326 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)Cc2cnoc2)C1 ZINC001077554414 711881133 /nfs/dbraw/zinc/88/11/33/711881133.db2.gz PNUYJDVENBBFIN-GHMZBOCLSA-N 1 2 249.270 -0.988 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)Cc2cnoc2)C1 ZINC001077554414 711881130 /nfs/dbraw/zinc/88/11/30/711881130.db2.gz PNUYJDVENBBFIN-GHMZBOCLSA-N 1 2 249.270 -0.988 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2CC3(CC3)C2)C1 ZINC001077646680 711913419 /nfs/dbraw/zinc/91/34/19/711913419.db2.gz LLSSIAHYVUEQSH-VXGBXAGGSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C2CC3(CC3)C2)C1 ZINC001077646680 711913418 /nfs/dbraw/zinc/91/34/18/711913418.db2.gz LLSSIAHYVUEQSH-VXGBXAGGSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@H]2CC)C1 ZINC001077698869 711914815 /nfs/dbraw/zinc/91/48/15/711914815.db2.gz DJIGLQAPLMFZRV-DDHJBXDOSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@H]2CC)C1 ZINC001077698869 711914814 /nfs/dbraw/zinc/91/48/14/711914814.db2.gz DJIGLQAPLMFZRV-DDHJBXDOSA-N 1 2 236.315 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CC23CC3)C1 ZINC001077732840 711915391 /nfs/dbraw/zinc/91/53/91/711915391.db2.gz QCLKLTDGUFJCMF-GMTAPVOTSA-N 1 2 234.299 -0.419 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CC23CC3)C1 ZINC001077732840 711915390 /nfs/dbraw/zinc/91/53/90/711915390.db2.gz QCLKLTDGUFJCMF-GMTAPVOTSA-N 1 2 234.299 -0.419 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CC3)C1 ZINC001077732841 711915203 /nfs/dbraw/zinc/91/52/03/711915203.db2.gz QCLKLTDGUFJCMF-HBNTYKKESA-N 1 2 234.299 -0.419 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CC3)C1 ZINC001077732841 711915202 /nfs/dbraw/zinc/91/52/02/711915202.db2.gz QCLKLTDGUFJCMF-HBNTYKKESA-N 1 2 234.299 -0.419 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CC23CCC3)C1 ZINC001077749561 711916168 /nfs/dbraw/zinc/91/61/68/711916168.db2.gz XCNMGAOGXGCMCJ-IJLUTSLNSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@H]2CC23CCC3)C1 ZINC001077749561 711916167 /nfs/dbraw/zinc/91/61/67/711916167.db2.gz XCNMGAOGXGCMCJ-IJLUTSLNSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CCC3)C1 ZINC001077749562 711916152 /nfs/dbraw/zinc/91/61/52/711916152.db2.gz XCNMGAOGXGCMCJ-QJPTWQEYSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CCC3)C1 ZINC001077749562 711916151 /nfs/dbraw/zinc/91/61/51/711916151.db2.gz XCNMGAOGXGCMCJ-QJPTWQEYSA-N 1 2 248.326 -0.029 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@H]2C2CC2)C1 ZINC001077813886 711924229 /nfs/dbraw/zinc/92/42/29/711924229.db2.gz HTEDPRMLFSIPPA-UMSGYPCISA-N 1 2 248.326 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2C[C@H]2C2CC2)C1 ZINC001077813886 711924227 /nfs/dbraw/zinc/92/42/27/711924227.db2.gz HTEDPRMLFSIPPA-UMSGYPCISA-N 1 2 248.326 -0.173 20 30 BBEDLO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cnon2)C1 ZINC001077872309 711934403 /nfs/dbraw/zinc/93/44/03/711934403.db2.gz LEIRMIPLPRRGSB-RKDXNWHRSA-N 1 2 238.247 -0.970 20 30 BBEDLO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cnon2)C1 ZINC001077872309 711934401 /nfs/dbraw/zinc/93/44/01/711934401.db2.gz LEIRMIPLPRRGSB-RKDXNWHRSA-N 1 2 238.247 -0.970 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)Cc2ccco2)C1 ZINC001077876352 711934002 /nfs/dbraw/zinc/93/40/02/711934002.db2.gz AGYMLOARLJVOIC-VXGBXAGGSA-N 1 2 248.282 -0.383 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)Cc2ccco2)C1 ZINC001077876352 711934001 /nfs/dbraw/zinc/93/40/01/711934001.db2.gz AGYMLOARLJVOIC-VXGBXAGGSA-N 1 2 248.282 -0.383 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2nocc2C)C1 ZINC001077956624 711936104 /nfs/dbraw/zinc/93/61/04/711936104.db2.gz RBDFBJUEYKBFEE-NXEZZACHSA-N 1 2 249.270 -0.609 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2nocc2C)C1 ZINC001077956624 711936103 /nfs/dbraw/zinc/93/61/03/711936103.db2.gz RBDFBJUEYKBFEE-NXEZZACHSA-N 1 2 249.270 -0.609 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)C)C1 ZINC001078052449 711939627 /nfs/dbraw/zinc/93/96/27/711939627.db2.gz JAAHJGVIOFWLQZ-NXEZZACHSA-N 1 2 224.304 -0.173 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)C)C1 ZINC001078052449 711939625 /nfs/dbraw/zinc/93/96/25/711939625.db2.gz JAAHJGVIOFWLQZ-NXEZZACHSA-N 1 2 224.304 -0.173 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2c[nH]cc2C)C1 ZINC001078173453 711940498 /nfs/dbraw/zinc/94/04/98/711940498.db2.gz ZDNZEOCNMTVYRH-VXGBXAGGSA-N 1 2 247.298 -0.269 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2c[nH]cc2C)C1 ZINC001078173453 711940496 /nfs/dbraw/zinc/94/04/96/711940496.db2.gz ZDNZEOCNMTVYRH-VXGBXAGGSA-N 1 2 247.298 -0.269 20 30 BBEDLO C#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2[nH]cnc2C)C1 ZINC001078289714 711941129 /nfs/dbraw/zinc/94/11/29/711941129.db2.gz ZYXPTGLDMUIYMA-NXEZZACHSA-N 1 2 248.286 -0.874 20 30 BBEDLO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2[nH]cnc2C)C1 ZINC001078289714 711941128 /nfs/dbraw/zinc/94/11/28/711941128.db2.gz ZYXPTGLDMUIYMA-NXEZZACHSA-N 1 2 248.286 -0.874 20 30 BBEDLO C=C(Cl)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)C(N)=O)C1 ZINC001080364553 712353294 /nfs/dbraw/zinc/35/32/94/712353294.db2.gz UQMXTJNBVLKUDG-HTRCEHHLSA-N 1 2 245.710 -0.339 20 30 BBEDLO C=C(Cl)C[N@H+]1C[C@@H](C)[C@H](NC(=O)C(N)=O)C1 ZINC001080364553 712353293 /nfs/dbraw/zinc/35/32/93/712353293.db2.gz UQMXTJNBVLKUDG-HTRCEHHLSA-N 1 2 245.710 -0.339 20 30 BBEDLO C[C@@H]1CN(CC#N)C[C@H]1NC(=O)Cc1c[nH]c[nH+]1 ZINC001080518318 712353155 /nfs/dbraw/zinc/35/31/55/712353155.db2.gz NLYDJPDNQMINCX-MWLCHTKSSA-N 1 2 247.302 -0.088 20 30 BBEDLO C[C@@H]1CN(CC#N)C[C@H]1NC(=O)Cc1[nH]cc[nH+]1 ZINC001080673276 712353842 /nfs/dbraw/zinc/35/38/42/712353842.db2.gz GVMAALDNHJVOMF-NXEZZACHSA-N 1 2 247.302 -0.088 20 30 BBEDLO