smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000013654992 518664348 /nfs/dbraw/zinc/66/43/48/518664348.db2.gz OBOGFZWFSIBRBP-UHFFFAOYSA-N 2 2 361.515 1.431 50 30 FDEALP C[NH+](C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000013654992 518664356 /nfs/dbraw/zinc/66/43/56/518664356.db2.gz OBOGFZWFSIBRBP-UHFFFAOYSA-N 2 2 361.515 1.431 50 30 FDEALP C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N=NC3C[NH+]4CCC3CC4)c2)CC1 ZINC000004687284 518306736 /nfs/dbraw/zinc/30/67/36/518306736.db2.gz ASEUFCBJOVYHRS-LVZFUZTISA-N 2 2 358.446 1.840 50 30 FDEALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000077489432 523361545 /nfs/dbraw/zinc/36/15/45/523361545.db2.gz YVKMPHBPDOSECS-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000077489432 523361555 /nfs/dbraw/zinc/36/15/55/523361555.db2.gz YVKMPHBPDOSECS-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP Cn1cc(C[NH+]2CCC(c3nnc(Cn4cc[nH+]c4)n3C)CC2)cc1C#N ZINC000092022711 524830218 /nfs/dbraw/zinc/83/02/18/524830218.db2.gz UBXLYNKKLCJWFB-UHFFFAOYSA-N 2 2 364.457 1.650 50 30 FDEALP C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913070 /nfs/dbraw/zinc/91/30/70/518913070.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 2 2 371.529 1.606 50 30 FDEALP C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913077 /nfs/dbraw/zinc/91/30/77/518913077.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 2 2 371.529 1.606 50 30 FDEALP CC1CCN(C(=O)CO[NH+]=C(N)c2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000058010352 520980084 /nfs/dbraw/zinc/98/00/84/520980084.db2.gz QIEGZVVAPXVSMN-UHFFFAOYSA-N 2 2 374.485 1.414 50 30 FDEALP CCC#CC[N@@H+]1CCCn2nc(C[NH+](C)C[C@H]3CC(=O)N(CC)C3)cc2C1 ZINC000106949122 521057179 /nfs/dbraw/zinc/05/71/79/521057179.db2.gz CZMJKSIUOWWFGK-GOSISDBHSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[N@H+]1CCCn2nc(C[NH+](C)C[C@H]3CC(=O)N(CC)C3)cc2C1 ZINC000106949122 521057186 /nfs/dbraw/zinc/05/71/86/521057186.db2.gz CZMJKSIUOWWFGK-GOSISDBHSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[NH+]1CCCn2nc(C[N@H+](C)C[C@H]3CC(=O)N(CC)C3)cc2C1 ZINC000106949122 521057193 /nfs/dbraw/zinc/05/71/93/521057193.db2.gz CZMJKSIUOWWFGK-GOSISDBHSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[NH+]1CCCn2nc(C[N@@H+](C)C[C@H]3CC(=O)N(CC)C3)cc2C1 ZINC000106949122 521057197 /nfs/dbraw/zinc/05/71/97/521057197.db2.gz CZMJKSIUOWWFGK-GOSISDBHSA-N 2 2 371.529 1.802 50 30 FDEALP N#Cc1cnc(N2CC[NH+](Cc3ccc(-n4cc[nH+]c4)cc3)CC2)nc1N ZINC000065395184 522816964 /nfs/dbraw/zinc/81/69/64/522816964.db2.gz AOFHJDPBWYPUQF-UHFFFAOYSA-N 2 2 360.425 1.438 50 30 FDEALP CCC#CC[N@@H+]1CCCn2nc(C[NH+](C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 ZINC000072133637 522161869 /nfs/dbraw/zinc/16/18/69/522161869.db2.gz CZMJKSIUOWWFGK-SFHVURJKSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[N@H+]1CCCn2nc(C[NH+](C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 ZINC000072133637 522161876 /nfs/dbraw/zinc/16/18/76/522161876.db2.gz CZMJKSIUOWWFGK-SFHVURJKSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[NH+]1CCCn2nc(C[N@H+](C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 ZINC000072133637 522161880 /nfs/dbraw/zinc/16/18/80/522161880.db2.gz CZMJKSIUOWWFGK-SFHVURJKSA-N 2 2 371.529 1.802 50 30 FDEALP CCC#CC[NH+]1CCCn2nc(C[N@@H+](C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 ZINC000072133637 522161889 /nfs/dbraw/zinc/16/18/89/522161889.db2.gz CZMJKSIUOWWFGK-SFHVURJKSA-N 2 2 371.529 1.802 50 30 FDEALP Cn1c(C[NH+](C)C)nnc1C1CC[NH+](Cc2ccc(C#CCO)cc2)CC1 ZINC000077378273 210067524 /nfs/dbraw/zinc/06/75/24/210067524.db2.gz QACFSHYIQBTZRT-UHFFFAOYSA-N 2 2 367.497 1.600 50 30 FDEALP CCC[NH+](CCC)CCCC(=O)N(CCC#N)CC[NH+]1CCOCC1 ZINC000072273372 522205036 /nfs/dbraw/zinc/20/50/36/522205036.db2.gz AIPCHWJWBLEDCX-UHFFFAOYSA-N 2 2 352.523 1.963 50 30 FDEALP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(-c4ccccc4C#N)o3)C[C@@H]2O)CC1 ZINC000071754418 221365270 /nfs/dbraw/zinc/36/52/70/221365270.db2.gz FDVUAGHGGXMIJQ-PMACEKPBSA-N 2 2 366.465 1.611 50 30 FDEALP C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(-c4ccccc4C#N)o3)C[C@@H]2O)CC1 ZINC000071754418 221365272 /nfs/dbraw/zinc/36/52/72/221365272.db2.gz FDVUAGHGGXMIJQ-PMACEKPBSA-N 2 2 366.465 1.611 50 30 FDEALP C[C@@H]1C[N@@H+](C[C@@H]2C[NH+](Cc3ccc(C#CCO)cc3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091255706 524974434 /nfs/dbraw/zinc/97/44/34/524974434.db2.gz ZRIWAYBARGPGJY-GMQQQROESA-N 2 2 372.509 1.180 50 30 FDEALP C[C@@H]1C[N@H+](C[C@@H]2C[NH+](Cc3ccc(C#CCO)cc3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091255706 524974437 /nfs/dbraw/zinc/97/44/37/524974437.db2.gz ZRIWAYBARGPGJY-GMQQQROESA-N 2 2 372.509 1.180 50 30 FDEALP C[C@@H]1C[NH+](C[C@@H]2C[N@H+](Cc3ccc(C#CCO)cc3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091255706 524974444 /nfs/dbraw/zinc/97/44/44/524974444.db2.gz ZRIWAYBARGPGJY-GMQQQROESA-N 2 2 372.509 1.180 50 30 FDEALP C[C@@H]1C[NH+](C[C@@H]2C[N@@H+](Cc3ccc(C#CCO)cc3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091255706 524974447 /nfs/dbraw/zinc/97/44/47/524974447.db2.gz ZRIWAYBARGPGJY-GMQQQROESA-N 2 2 372.509 1.180 50 30 FDEALP C[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH+]3CCC(C#N)CC3)cc2)CC1 ZINC000095519574 1013959866 /nfs/dbraw/zinc/95/98/66/1013959866.db2.gz WFEBDIRXDQWPQG-HXUWFJFHSA-N 2 2 372.513 1.409 50 30 FDEALP CN1CC[NH+](C[C@@H](O)COc2ccc(C[NH+]3CCC(C#N)CC3)cc2)CC1 ZINC000095519574 1013959871 /nfs/dbraw/zinc/95/98/71/1013959871.db2.gz WFEBDIRXDQWPQG-HXUWFJFHSA-N 2 2 372.513 1.409 50 30 FDEALP C=CC[NH2+]C1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1 ZINC000014982305 518950941 /nfs/dbraw/zinc/95/09/41/518950941.db2.gz UNCNCBIJJGFGKY-UHFFFAOYSA-N 2 2 372.513 1.493 50 30 FDEALP C=CC[NH+]1CCN(C(=O)C[NH+]2CCC(C(C)=O)(c3ccccc3)CC2)CC1 ZINC000034685476 518861780 /nfs/dbraw/zinc/86/17/80/518861780.db2.gz PINFHXYFJJSGQT-UHFFFAOYSA-N 2 2 369.509 1.939 50 30 FDEALP Cc1cc(C)c(C#N)c(N2CC[N@@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)n1 ZINC000107015106 132240589 /nfs/dbraw/zinc/24/05/89/132240589.db2.gz GRXKXTNOQUKPHK-SFHVURJKSA-N 2 2 357.502 1.537 50 30 FDEALP Cc1cc(C)c(C#N)c(N2CC[N@H+](C3CC[NH+](C)CC3)[C@@H](CCO)C2)n1 ZINC000107015106 132240590 /nfs/dbraw/zinc/24/05/90/132240590.db2.gz GRXKXTNOQUKPHK-SFHVURJKSA-N 2 2 357.502 1.537 50 30 FDEALP C=CCOc1ccc(C[N@H+](C)CN2C(=O)NC3(CC[NH+](C)CC3)C2=O)cc1 ZINC000012924639 518643928 /nfs/dbraw/zinc/64/39/28/518643928.db2.gz WNARQKOBUWBQKA-UHFFFAOYSA-N 2 2 372.469 1.657 50 30 FDEALP C=CCOc1ccc(C[N@@H+](C)CN2C(=O)NC3(CC[NH+](C)CC3)C2=O)cc1 ZINC000012924639 518643935 /nfs/dbraw/zinc/64/39/35/518643935.db2.gz WNARQKOBUWBQKA-UHFFFAOYSA-N 2 2 372.469 1.657 50 30 FDEALP C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058192781 522218926 /nfs/dbraw/zinc/21/89/26/522218926.db2.gz WYDOSBQXRBASQB-RTBURBONSA-N 2 2 371.529 1.606 50 30 FDEALP C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058192781 522218935 /nfs/dbraw/zinc/21/89/35/522218935.db2.gz WYDOSBQXRBASQB-RTBURBONSA-N 2 2 371.529 1.606 50 30 FDEALP C[C@H](CNC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@H+](C)C1CC1 ZINC000264317129 179076236 /nfs/dbraw/zinc/07/62/36/179076236.db2.gz SENKDRXFBBYFJP-MRXNPFEDSA-N 2 2 355.486 1.868 50 30 FDEALP C[C@H](CNC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@@H+](C)C1CC1 ZINC000264317129 179076239 /nfs/dbraw/zinc/07/62/39/179076239.db2.gz SENKDRXFBBYFJP-MRXNPFEDSA-N 2 2 355.486 1.868 50 30 FDEALP C[N@@H+]1CCCNC(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000067880904 221300370 /nfs/dbraw/zinc/30/03/70/221300370.db2.gz GQHKSVVOCNUJKP-UHFFFAOYSA-N 2 2 369.509 1.595 50 30 FDEALP C[N@H+]1CCCNC(=O)C12CC[NH+](Cc1ccc(C#CC(C)(C)O)cc1)CC2 ZINC000067880904 221300371 /nfs/dbraw/zinc/30/03/71/221300371.db2.gz GQHKSVVOCNUJKP-UHFFFAOYSA-N 2 2 369.509 1.595 50 30 FDEALP C[NH+](C)CCNc1nc(NC[C@@H]2CCCO2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000006166933 518364584 /nfs/dbraw/zinc/36/45/84/518364584.db2.gz OGYAVNWZXDLEEU-AWEZNQCLSA-N 2 2 358.490 1.506 50 30 FDEALP C[NH+](C)CCNc1nc(NC[C@@H]2CCCO2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000006166933 518364588 /nfs/dbraw/zinc/36/45/88/518364588.db2.gz OGYAVNWZXDLEEU-AWEZNQCLSA-N 2 2 358.490 1.506 50 30 FDEALP C[NH+]1CCN(C[C@H](O)COc2ccc(C[NH+]3CCC(C#N)CC3)cc2)CC1 ZINC000095519573 1013960068 /nfs/dbraw/zinc/96/00/68/1013960068.db2.gz WFEBDIRXDQWPQG-FQEVSTJZSA-N 2 2 372.513 1.409 50 30 FDEALP CN1CC[NH+](C[C@H](O)COc2ccc(C[NH+]3CCC(C#N)CC3)cc2)CC1 ZINC000095519573 1013960073 /nfs/dbraw/zinc/96/00/73/1013960073.db2.gz WFEBDIRXDQWPQG-FQEVSTJZSA-N 2 2 372.513 1.409 50 30 FDEALP CC[NH+]1CCN(c2nc(N3CCCC3)c3c(c2C#N)CC[N@@H+](C)C3)CC1 ZINC000005966994 518359573 /nfs/dbraw/zinc/35/95/73/518359573.db2.gz ZOVCPMJSDDNZJW-UHFFFAOYSA-N 2 2 354.502 1.683 50 30 FDEALP CC[NH+]1CCN(c2nc(N3CCCC3)c3c(c2C#N)CC[N@H+](C)C3)CC1 ZINC000005966994 518359575 /nfs/dbraw/zinc/35/95/75/518359575.db2.gz ZOVCPMJSDDNZJW-UHFFFAOYSA-N 2 2 354.502 1.683 50 30 FDEALP C#CC[N@@H+](CC=C)Cc1cccc(OC)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095508630 525090620 /nfs/dbraw/zinc/09/06/20/525090620.db2.gz FMXSYEZPRUUPRN-LJQANCHMSA-N 2 2 374.481 1.388 50 30 FDEALP C#CC[N@H+](CC=C)Cc1cccc(OC)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095508630 525090628 /nfs/dbraw/zinc/09/06/28/525090628.db2.gz FMXSYEZPRUUPRN-LJQANCHMSA-N 2 2 374.481 1.388 50 30 FDEALP C=CCc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC ZINC000055370581 523803252 /nfs/dbraw/zinc/80/32/52/523803252.db2.gz HLMHXCWNVXRSSY-PMACEKPBSA-N 2 2 359.514 1.606 50 30 FDEALP C=CCc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1OCC ZINC000055370581 523803258 /nfs/dbraw/zinc/80/32/58/523803258.db2.gz HLMHXCWNVXRSSY-PMACEKPBSA-N 2 2 359.514 1.606 50 30 FDEALP C[NH+]1CCN(c2nc3ccccc3c(N3CC[NH+](C)CC3)c2C#N)CC1 ZINC000075278332 522900391 /nfs/dbraw/zinc/90/03/91/522900391.db2.gz WIFDBXXEYOUBDG-UHFFFAOYSA-N 2 2 350.470 1.610 50 30 FDEALP C[NH+](C)CCNc1nc(NC[C@H]2CCCO2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000006166943 207132907 /nfs/dbraw/zinc/13/29/07/207132907.db2.gz OGYAVNWZXDLEEU-CQSZACIVSA-N 2 2 358.490 1.506 50 30 FDEALP C[NH+](C)CCNc1nc(NC[C@H]2CCCO2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000006166943 207132912 /nfs/dbraw/zinc/13/29/12/207132912.db2.gz OGYAVNWZXDLEEU-CQSZACIVSA-N 2 2 358.490 1.506 50 30 FDEALP C[NH+]1CCN([C@H]2CC[N@H+](Cc3ccccc3C#N)C[C@H]2CCCO)CC1 ZINC000091997923 209010790 /nfs/dbraw/zinc/01/07/90/209010790.db2.gz HYIYPKVGUZQJKE-RTWAWAEBSA-N 2 2 356.514 1.769 50 30 FDEALP C[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccccc3C#N)C[C@H]2CCCO)CC1 ZINC000091997923 209010793 /nfs/dbraw/zinc/01/07/93/209010793.db2.gz HYIYPKVGUZQJKE-RTWAWAEBSA-N 2 2 356.514 1.769 50 30 FDEALP C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000055402275 518799550 /nfs/dbraw/zinc/79/95/50/518799550.db2.gz MVGKSRMLUYZFOT-HNNXBMFYSA-N 2 2 352.398 1.544 50 30 FDEALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000077523784 523370948 /nfs/dbraw/zinc/37/09/48/523370948.db2.gz TWWDTDVMXLZVSM-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000077523784 523370953 /nfs/dbraw/zinc/37/09/53/523370953.db2.gz TWWDTDVMXLZVSM-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741277 518922776 /nfs/dbraw/zinc/92/27/76/518922776.db2.gz WYDOSBQXRBASQB-OALUTQOASA-N 2 2 371.529 1.606 50 30 FDEALP C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000229741277 518922783 /nfs/dbraw/zinc/92/27/83/518922783.db2.gz WYDOSBQXRBASQB-OALUTQOASA-N 2 2 371.529 1.606 50 30 FDEALP Cc1c(C[NH+]2CCC(c3nnc(C[NH+](C)C)n3C)CC2)cc(C#N)n1C ZINC000077505627 523365312 /nfs/dbraw/zinc/36/53/12/523365312.db2.gz DWTSDCKKLPRVBO-UHFFFAOYSA-N 2 2 355.490 1.775 50 30 FDEALP N#Cc1cccc(C[N@H+]2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)c1 ZINC000067713778 523554777 /nfs/dbraw/zinc/55/47/77/523554777.db2.gz HXUJYLUXELAOKD-RBUKOAKNSA-N 2 2 370.453 1.286 50 30 FDEALP N#Cc1cccc(C[N@@H+]2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)c1 ZINC000067713778 523554785 /nfs/dbraw/zinc/55/47/85/523554785.db2.gz HXUJYLUXELAOKD-RBUKOAKNSA-N 2 2 370.453 1.286 50 30 FDEALP C=C(C)C[NH2+]Cc1cccc(OC)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000039537654 210044362 /nfs/dbraw/zinc/04/43/62/210044362.db2.gz BVJWDWMUHQMKRF-QGZVFWFLSA-N 2 2 350.459 1.433 50 30 FDEALP C#CC[N@@H+](CC=C)Cc1cccc(OC)c1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095508631 525091502 /nfs/dbraw/zinc/09/15/02/525091502.db2.gz FMXSYEZPRUUPRN-IBGZPJMESA-N 2 2 374.481 1.388 50 30 FDEALP C#CC[N@H+](CC=C)Cc1cccc(OC)c1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095508631 525091511 /nfs/dbraw/zinc/09/15/11/525091511.db2.gz FMXSYEZPRUUPRN-IBGZPJMESA-N 2 2 374.481 1.388 50 30 FDEALP Cc1c(NC(=[NH2+])NC(=[NH2+])Nc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000018207027 211196102 /nfs/dbraw/zinc/19/61/02/211196102.db2.gz SGPQNPMPUAFFRT-UHFFFAOYSA-N 2 2 363.425 1.857 50 30 FDEALP C=C(C)C[NH2+]Cc1cccc(OC)c1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000039537656 518609776 /nfs/dbraw/zinc/60/97/76/518609776.db2.gz BVJWDWMUHQMKRF-KRWDZBQOSA-N 2 2 350.459 1.433 50 30 FDEALP C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058192780 522218481 /nfs/dbraw/zinc/21/84/81/522218481.db2.gz WYDOSBQXRBASQB-RBUKOAKNSA-N 2 2 371.529 1.606 50 30 FDEALP C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058192780 522218488 /nfs/dbraw/zinc/21/84/88/522218488.db2.gz WYDOSBQXRBASQB-RBUKOAKNSA-N 2 2 371.529 1.606 50 30 FDEALP C=CCN1CC[C@]2(CN(CCCn3cc[nH+]c3C)CC[N@H+]2C)CCC1=O ZINC000091829686 210072488 /nfs/dbraw/zinc/07/24/88/210072488.db2.gz AIAVVRSDVUIRRI-FQEVSTJZSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@]2(CN(CCCn3cc[nH+]c3C)CC[N@@H+]2C)CCC1=O ZINC000091829686 210072493 /nfs/dbraw/zinc/07/24/93/210072493.db2.gz AIAVVRSDVUIRRI-FQEVSTJZSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@]2(C[N@@H+](CCCn3cc[nH+]c3C)CCN2C)CCC1=O ZINC000091829686 210072499 /nfs/dbraw/zinc/07/24/99/210072499.db2.gz AIAVVRSDVUIRRI-FQEVSTJZSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@]2(C[N@H+](CCCn3cc[nH+]c3C)CCN2C)CCC1=O ZINC000091829686 210072501 /nfs/dbraw/zinc/07/25/01/210072501.db2.gz AIAVVRSDVUIRRI-FQEVSTJZSA-N 2 2 359.518 1.766 50 30 FDEALP Cc1ccc2nc(C3C(O)=CN(CCC[NH+]4CCOCC4)C3=[NH2+])[nH]c2c1 ZINC000019794056 211255656 /nfs/dbraw/zinc/25/56/56/211255656.db2.gz QRCCWAPXLGGIFS-UHFFFAOYSA-N 2 2 355.442 1.106 50 30 FDEALP C=CCN1CC[C@@]2(CN(CCCn3cc[nH+]c3C)CC[N@H+]2C)CCC1=O ZINC000107415525 210138616 /nfs/dbraw/zinc/13/86/16/210138616.db2.gz AIAVVRSDVUIRRI-HXUWFJFHSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@@]2(CN(CCCn3cc[nH+]c3C)CC[N@@H+]2C)CCC1=O ZINC000107415525 210138621 /nfs/dbraw/zinc/13/86/21/210138621.db2.gz AIAVVRSDVUIRRI-HXUWFJFHSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@@]2(C[N@@H+](CCCn3cc[nH+]c3C)CCN2C)CCC1=O ZINC000107415525 210138625 /nfs/dbraw/zinc/13/86/25/210138625.db2.gz AIAVVRSDVUIRRI-HXUWFJFHSA-N 2 2 359.518 1.766 50 30 FDEALP C=CCN1CC[C@@]2(C[N@H+](CCCn3cc[nH+]c3C)CCN2C)CCC1=O ZINC000107415525 210138630 /nfs/dbraw/zinc/13/86/30/210138630.db2.gz AIAVVRSDVUIRRI-HXUWFJFHSA-N 2 2 359.518 1.766 50 30 FDEALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000077520338 523370842 /nfs/dbraw/zinc/37/08/42/523370842.db2.gz RCONPMRKDHTKFO-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000077520338 523370853 /nfs/dbraw/zinc/37/08/53/523370853.db2.gz RCONPMRKDHTKFO-UHFFFAOYSA-N 2 2 368.485 1.490 50 30 FDEALP Cn1cc(C2CC[NH+](CC(=O)NCC(C)(C)[NH+]3CCOCC3)CC2)cn1 ZINC000329530569 570617884 /nfs/dbraw/zinc/61/78/84/570617884.db2.gz VTOQNUDIVRDQMT-UHFFFAOYSA-N 2 2 363.506 1.667 50 30 FDEALP Cc1cc(C)c(C#N)c(N2CC[N@@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)n1 ZINC000072411767 136145475 /nfs/dbraw/zinc/14/54/75/136145475.db2.gz GRXKXTNOQUKPHK-GOSISDBHSA-N 2 2 357.502 1.537 50 30 FDEALP Cc1cc(C)c(C#N)c(N2CC[N@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)n1 ZINC000072411767 136145476 /nfs/dbraw/zinc/14/54/76/136145476.db2.gz GRXKXTNOQUKPHK-GOSISDBHSA-N 2 2 357.502 1.537 50 30 FDEALP Cc1[nH]c(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH+]c[nH]3)C2)cc1C#N ZINC000072418067 522247810 /nfs/dbraw/zinc/24/78/10/522247810.db2.gz KPDUVBABYGSVKW-HNAYVOBHSA-N 2 2 366.469 1.974 50 30 FDEALP Cc1[nH]c(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH+]c[nH]3)C2)cc1C#N ZINC000072418067 522247823 /nfs/dbraw/zinc/24/78/23/522247823.db2.gz KPDUVBABYGSVKW-HNAYVOBHSA-N 2 2 366.469 1.974 50 30 FDEALP Cc1[nH]c(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)cc1C#N ZINC000072418067 522247831 /nfs/dbraw/zinc/24/78/31/522247831.db2.gz KPDUVBABYGSVKW-HNAYVOBHSA-N 2 2 366.469 1.974 50 30 FDEALP Cc1[nH]c(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]c[nH+]3)C2)cc1C#N ZINC000072418067 522247842 /nfs/dbraw/zinc/24/78/42/522247842.db2.gz KPDUVBABYGSVKW-HNAYVOBHSA-N 2 2 366.469 1.974 50 30 FDEALP C[C@@H](CNC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@H+](C)C1CC1 ZINC000264317125 179076837 /nfs/dbraw/zinc/07/68/37/179076837.db2.gz SENKDRXFBBYFJP-INIZCTEOSA-N 2 2 355.486 1.868 50 30 FDEALP C[C@@H](CNC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1)[N@@H+](C)C1CC1 ZINC000264317125 179076839 /nfs/dbraw/zinc/07/68/39/179076839.db2.gz SENKDRXFBBYFJP-INIZCTEOSA-N 2 2 355.486 1.868 50 30 FDEALP