smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 259426863 534853256 /nfs/dbraw/zinc/85/32/56/534853256.db2.gz ZXIBABGRUPJKSG-JTQLQIEISA-N 2 1 166.268 0.858 20 30 ACEDMP CNC(NC[C@@H]1CCCC[N@H+]1C)=[NH+]C 306911027 757081374 /nfs/dbraw/zinc/08/13/74/757081374.db2.gz QKFCYZHIRCLQNO-VIFPVBQESA-N 2 1 198.314 0.266 20 30 ACEDMP CNC(NC[C@H]1CCCC[N@H+]1C)=[NH+]C 306911026 757081756 /nfs/dbraw/zinc/08/17/56/757081756.db2.gz QKFCYZHIRCLQNO-SECBINFHSA-N 2 1 198.314 0.266 20 30 ACEDMP C#CC[N@@H+](C)C[C@H]1CCC[NH+](C)C1 685970697 757293602 /nfs/dbraw/zinc/29/36/02/757293602.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[N@H+](C)C[C@H]1CCC[NH+](C)C1 685970697 757293624 /nfs/dbraw/zinc/29/36/24/757293624.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[NH+](C)C[C@H]1CCC[N@H+](C)C1 685970697 757293639 /nfs/dbraw/zinc/29/36/39/757293639.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[NH+](C)C[C@H]1CCC[N@@H+](C)C1 685970697 757293660 /nfs/dbraw/zinc/29/36/60/757293660.db2.gz XLQHLHCNWZLKBA-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[N@@H+](C)C[C@@H]1CCC[NH+](C)C1 685970698 757300918 /nfs/dbraw/zinc/30/09/18/757300918.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[N@H+](C)C[C@@H]1CCC[NH+](C)C1 685970698 757300930 /nfs/dbraw/zinc/30/09/30/757300930.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[NH+](C)C[C@@H]1CCC[N@H+](C)C1 685970698 757300943 /nfs/dbraw/zinc/30/09/43/757300943.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[NH+](C)C[C@@H]1CCC[N@@H+](C)C1 685970698 757300955 /nfs/dbraw/zinc/30/09/55/757300955.db2.gz XLQHLHCNWZLKBA-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1CCC[NH2+]CC1 696463156 757422826 /nfs/dbraw/zinc/42/28/26/757422826.db2.gz RTLMSDFXNCTIGH-LLVKDONJSA-N 2 1 198.310 0.609 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+]1CCC[NH2+]CC1 696463156 757422843 /nfs/dbraw/zinc/42/28/43/757422843.db2.gz RTLMSDFXNCTIGH-LLVKDONJSA-N 2 1 198.310 0.609 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1CCC[NH2+]CC1 696463158 757425311 /nfs/dbraw/zinc/42/53/11/757425311.db2.gz RTLMSDFXNCTIGH-NSHDSACASA-N 2 1 198.310 0.609 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1CCC[NH2+]CC1 696463158 757425337 /nfs/dbraw/zinc/42/53/37/757425337.db2.gz RTLMSDFXNCTIGH-NSHDSACASA-N 2 1 198.310 0.609 20 30 ACEDMP C=C(Cl)C[N@H+](C)CCOCC[NH3+] 699243935 757466907 /nfs/dbraw/zinc/46/69/07/757466907.db2.gz VHCCTXXPYSUUFT-UHFFFAOYSA-N 2 1 192.690 0.646 20 30 ACEDMP C=C(Cl)C[N@@H+](C)CCOCC[NH3+] 699243935 757466912 /nfs/dbraw/zinc/46/69/12/757466912.db2.gz VHCCTXXPYSUUFT-UHFFFAOYSA-N 2 1 192.690 0.646 20 30 ACEDMP C#CC[NH2+][C@@H]1CCC[N@H+](C)CC1 83417694 673963388 /nfs/dbraw/zinc/96/33/88/673963388.db2.gz GSBVVBHKVFHNQN-SNVBAGLBSA-N 2 1 166.268 0.694 20 30 ACEDMP C#CC[NH2+][C@H]1CCC[N@H+](C)CC1 83417691 673963488 /nfs/dbraw/zinc/96/34/88/673963488.db2.gz GSBVVBHKVFHNQN-JTQLQIEISA-N 2 1 166.268 0.694 20 30 ACEDMP C#CC[C@@H](CO)[NH2+]C1CC[NH+](C)CC1 717762166 674050650 /nfs/dbraw/zinc/05/06/50/674050650.db2.gz SXKBCUZZRLIHEC-NSHDSACASA-N 2 1 196.294 0.054 20 30 ACEDMP C#CC[C@H](CO)[NH2+]C1CC[NH+](C)CC1 717762158 674051130 /nfs/dbraw/zinc/05/11/30/674051130.db2.gz SXKBCUZZRLIHEC-LLVKDONJSA-N 2 1 196.294 0.054 20 30 ACEDMP C=C(C)C[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 379549048 1169586672 /nfs/dbraw/zinc/58/66/72/1169586672.db2.gz ZREMORUYDCPDST-LLVKDONJSA-N 2 1 198.310 0.607 20 30 ACEDMP C=C(C)C[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 379549048 1169586677 /nfs/dbraw/zinc/58/66/77/1169586677.db2.gz ZREMORUYDCPDST-LLVKDONJSA-N 2 1 198.310 0.607 20 30 ACEDMP C=C(C)C[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 379549049 1169587580 /nfs/dbraw/zinc/58/75/80/1169587580.db2.gz ZREMORUYDCPDST-NSHDSACASA-N 2 1 198.310 0.607 20 30 ACEDMP C=C(C)C[NH2+]C[C@H](O)C[N@H+](C)C1CC1 379549049 1169587583 /nfs/dbraw/zinc/58/75/83/1169587583.db2.gz ZREMORUYDCPDST-NSHDSACASA-N 2 1 198.310 0.607 20 30 ACEDMP C[N@@H+](CCC[NH3+])CCOCCC#N 385258677 1169609865 /nfs/dbraw/zinc/60/98/65/1169609865.db2.gz UQXOTICCAQDCEY-UHFFFAOYSA-N 2 1 185.271 0.197 20 30 ACEDMP C[NH2+]CCC[N@H+](C)CCOCCC#N 385254998 1169612390 /nfs/dbraw/zinc/61/23/90/1169612390.db2.gz TWJJMQZRFLBDEA-UHFFFAOYSA-N 2 1 199.298 0.458 20 30 ACEDMP C[NH2+]CCC[N@@H+](C)CCOCCC#N 385254998 1169612393 /nfs/dbraw/zinc/61/23/93/1169612393.db2.gz TWJJMQZRFLBDEA-UHFFFAOYSA-N 2 1 199.298 0.458 20 30 ACEDMP C#CCC[N@H+]1C[C@H]2CC[NH2+]C[C@H]2C1 1574583122 1170683782 /nfs/dbraw/zinc/68/37/82/1170683782.db2.gz FRTDNMVKAVMWNB-MNOVXSKESA-N 2 1 178.279 0.551 20 30 ACEDMP C=CCOCC[NH2+][C@H](C[NH3+])C1CC1 1574944077 1170685138 /nfs/dbraw/zinc/68/51/38/1170685138.db2.gz WSWXKOVOOFUVOJ-SNVBAGLBSA-N 2 1 184.283 0.516 20 30 ACEDMP C=C(C)[C@H](CO)[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 1574831016 1170685210 /nfs/dbraw/zinc/68/52/10/1170685210.db2.gz NJEOQIBXFBQKHV-MXWKQRLJSA-N 2 1 198.310 0.450 20 30 ACEDMP C=C(C)[C@@H](CO)[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 1574831008 1170685441 /nfs/dbraw/zinc/68/54/41/1170685441.db2.gz NJEOQIBXFBQKHV-GMTAPVOTSA-N 2 1 198.310 0.450 20 30 ACEDMP CC#CC[N@H+](C)C[C@@H]1C[NH2+]C[C@H]1C 1574970231 1170685735 /nfs/dbraw/zinc/68/57/35/1170685735.db2.gz RSQMEHOEUFWOAC-MNOVXSKESA-N 2 1 180.295 0.797 20 30 ACEDMP CC#CC[N@@H+](C)C[C@@H]1C[NH2+]C[C@H]1C 1574970231 1170685737 /nfs/dbraw/zinc/68/57/37/1170685737.db2.gz RSQMEHOEUFWOAC-MNOVXSKESA-N 2 1 180.295 0.797 20 30 ACEDMP C=CCOCC[NH2+][C@@H](C[NH3+])C1CC1 1574944076 1170686399 /nfs/dbraw/zinc/68/63/99/1170686399.db2.gz WSWXKOVOOFUVOJ-JTQLQIEISA-N 2 1 184.283 0.516 20 30 ACEDMP CC#CC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 1574970135 1170686510 /nfs/dbraw/zinc/68/65/10/1170686510.db2.gz QCOLNMFNHHBLDL-NXEZZACHSA-N 2 1 166.268 0.869 20 30 ACEDMP C[C@@H](CCC#N)[N@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1575940926 1170689860 /nfs/dbraw/zinc/68/98/60/1170689860.db2.gz DXRVEBYVZZLUKC-UKKRHICBSA-N 2 1 193.294 0.828 20 30 ACEDMP C[C@@H](CCC#N)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1575940926 1170689866 /nfs/dbraw/zinc/68/98/66/1170689866.db2.gz DXRVEBYVZZLUKC-UKKRHICBSA-N 2 1 193.294 0.828 20 30 ACEDMP C[C@H](CCC#N)C[N@H+](CC[NH3+])CCO 1575940944 1170690470 /nfs/dbraw/zinc/69/04/70/1170690470.db2.gz FNXACZRWTFCXAM-SNVBAGLBSA-N 2 1 199.298 0.179 20 30 ACEDMP C[C@H](CCC#N)C[N@@H+](CC[NH3+])CCO 1575940944 1170690473 /nfs/dbraw/zinc/69/04/73/1170690473.db2.gz FNXACZRWTFCXAM-SNVBAGLBSA-N 2 1 199.298 0.179 20 30 ACEDMP C[C@@H](CCC#N)C[N@H+](CC[NH3+])CCO 1575940943 1170690495 /nfs/dbraw/zinc/69/04/95/1170690495.db2.gz FNXACZRWTFCXAM-JTQLQIEISA-N 2 1 199.298 0.179 20 30 ACEDMP C[C@@H](CCC#N)C[N@@H+](CC[NH3+])CCO 1575940943 1170690497 /nfs/dbraw/zinc/69/04/97/1170690497.db2.gz FNXACZRWTFCXAM-JTQLQIEISA-N 2 1 199.298 0.179 20 30 ACEDMP C[C@H](CCC#N)[N@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1575940928 1170692076 /nfs/dbraw/zinc/69/20/76/1170692076.db2.gz DXRVEBYVZZLUKC-ZNSHCXBVSA-N 2 1 193.294 0.828 20 30 ACEDMP C[C@H](CCC#N)[N@@H+](C)[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1575940928 1170692078 /nfs/dbraw/zinc/69/20/78/1170692078.db2.gz DXRVEBYVZZLUKC-ZNSHCXBVSA-N 2 1 193.294 0.828 20 30 ACEDMP N#CC[C@@H](O)C[NH2+][C@@H]1CCCC[C@H]1[NH3+] 1580055132 1170744461 /nfs/dbraw/zinc/74/44/61/1170744461.db2.gz HCFNKKGZPVENKY-OPRDCNLKSA-N 2 1 197.282 0.120 20 30 ACEDMP C#CC[NH+]1C[C@H]2CC[N@H+](C)C[C@H]2C1 307631274 572619045 /nfs/dbraw/zinc/61/90/45/572619045.db2.gz YATMDAJVILAITR-MNOVXSKESA-N 2 1 178.279 0.503 20 30 ACEDMP C#CC[N@H+]1CC[C@H](C[NH+](C)C)C1 306927098 572841927 /nfs/dbraw/zinc/84/19/27/572841927.db2.gz SBBWPLSCIVAWIZ-SNVBAGLBSA-N 2 1 166.268 0.503 20 30 ACEDMP C#CC[N@@H+]1CC[C@H](C[NH+](C)C)C1 306927098 572841933 /nfs/dbraw/zinc/84/19/33/572841933.db2.gz SBBWPLSCIVAWIZ-SNVBAGLBSA-N 2 1 166.268 0.503 20 30 ACEDMP C=CC[N@@H+]1CC[C@H](CC[NH3+])C1 77260842 572847277 /nfs/dbraw/zinc/84/72/77/572847277.db2.gz KQDKOIIBRFFYTL-VIFPVBQESA-N 2 1 154.257 0.843 20 30 ACEDMP C=CC[N@@H+]1CC[C@@H](CC[NH3+])C1 77260843 572847660 /nfs/dbraw/zinc/84/76/60/572847660.db2.gz KQDKOIIBRFFYTL-SECBINFHSA-N 2 1 154.257 0.843 20 30 ACEDMP C=C[C@@H](C)[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308639716 573580388 /nfs/dbraw/zinc/58/03/88/573580388.db2.gz COSOTPJQMXMBAB-MWLCHTKSSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@@H](C)[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308639716 573580393 /nfs/dbraw/zinc/58/03/93/573580393.db2.gz COSOTPJQMXMBAB-MWLCHTKSSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@H](C)[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308639714 573583435 /nfs/dbraw/zinc/58/34/35/573583435.db2.gz COSOTPJQMXMBAB-GXSJLCMTSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@@H](C)[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308639715 573581621 /nfs/dbraw/zinc/58/16/21/573581621.db2.gz COSOTPJQMXMBAB-KOLCDFICSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@@H](C)[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308639715 573581629 /nfs/dbraw/zinc/58/16/29/573581629.db2.gz COSOTPJQMXMBAB-KOLCDFICSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@H](C)[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308639717 573582253 /nfs/dbraw/zinc/58/22/53/573582253.db2.gz COSOTPJQMXMBAB-ONGXEEELSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@H](C)[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308639717 573582259 /nfs/dbraw/zinc/58/22/59/573582259.db2.gz COSOTPJQMXMBAB-ONGXEEELSA-N 2 1 198.310 0.606 20 30 ACEDMP C=C[C@H](C)[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308639714 573583424 /nfs/dbraw/zinc/58/34/24/573583424.db2.gz COSOTPJQMXMBAB-GXSJLCMTSA-N 2 1 198.310 0.606 20 30 ACEDMP C#C[C@@H](C)NC[C@@H](O)C[N@@H+](C)C1CC1 308711554 573766758 /nfs/dbraw/zinc/76/67/58/573766758.db2.gz YZWPACFQZSCKBS-MWLCHTKSSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@@H](C)[NH2+]C[C@@H](O)CN(C)C1CC1 308711554 573766764 /nfs/dbraw/zinc/76/67/64/573766764.db2.gz YZWPACFQZSCKBS-MWLCHTKSSA-N 2 1 196.294 0.053 20 30 ACEDMP C#CCC[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308713156 573768884 /nfs/dbraw/zinc/76/88/84/573768884.db2.gz ZWJXNYDZWWJLSA-LLVKDONJSA-N 2 1 196.294 0.054 20 30 ACEDMP C#CCC[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308713156 573768889 /nfs/dbraw/zinc/76/88/89/573768889.db2.gz ZWJXNYDZWWJLSA-LLVKDONJSA-N 2 1 196.294 0.054 20 30 ACEDMP C=CCCC[N@H+](C)CC[NH3+] 70593269 486787465 /nfs/dbraw/zinc/78/74/65/486787465.db2.gz XORRCSOVOXTSJN-UHFFFAOYSA-N 2 1 142.246 0.843 20 30 ACEDMP C=CCCC[N@@H+](C)CC[NH3+] 70593269 486787470 /nfs/dbraw/zinc/78/74/70/486787470.db2.gz XORRCSOVOXTSJN-UHFFFAOYSA-N 2 1 142.246 0.843 20 30 ACEDMP C=CCC[C@@H](C)[NH2+]CC[NH3+] 135098648 486942866 /nfs/dbraw/zinc/94/28/66/486942866.db2.gz XGPCATWEVJECFS-MRVPVSSYSA-N 2 1 142.246 0.889 20 30 ACEDMP C=CCC[C@H](C)[NH2+]CC[NH3+] 135098630 486943123 /nfs/dbraw/zinc/94/31/23/486943123.db2.gz XGPCATWEVJECFS-QMMMGPOBSA-N 2 1 142.246 0.889 20 30 ACEDMP C=CCCC[N@@H+]1CCO[C@@H](C[NH3+])C1 159515024 486973737 /nfs/dbraw/zinc/97/37/37/486973737.db2.gz FZBPALKDFCTYGR-JTQLQIEISA-N 2 1 184.283 0.612 20 30 ACEDMP C=CCCC[N@H+]1CCO[C@@H](C[NH3+])C1 159515024 486973742 /nfs/dbraw/zinc/97/37/42/486973742.db2.gz FZBPALKDFCTYGR-JTQLQIEISA-N 2 1 184.283 0.612 20 30 ACEDMP C=CCCC[N@@H+]1CCO[C@H](C[NH3+])C1 159514855 486973861 /nfs/dbraw/zinc/97/38/61/486973861.db2.gz FZBPALKDFCTYGR-SNVBAGLBSA-N 2 1 184.283 0.612 20 30 ACEDMP C=CCCC[N@H+]1CCO[C@H](C[NH3+])C1 159514855 486973865 /nfs/dbraw/zinc/97/38/65/486973865.db2.gz FZBPALKDFCTYGR-SNVBAGLBSA-N 2 1 184.283 0.612 20 30 ACEDMP C=CC[N@H+](CCC[NH3+])CCOC 234662654 487098009 /nfs/dbraw/zinc/09/80/09/487098009.db2.gz MIKOMKFMMMXVER-UHFFFAOYSA-N 2 1 172.272 0.470 20 30 ACEDMP C=CC[N@@H+](C)C[C@@H](O)CN(C)C1CC1 685574028 487147482 /nfs/dbraw/zinc/14/74/82/487147482.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 1 198.310 0.559 20 30 ACEDMP C=CC[N@H+](C)C[C@@H](O)CN(C)C1CC1 685574028 487147488 /nfs/dbraw/zinc/14/74/88/487147488.db2.gz IRYYLIXMPXILDR-LLVKDONJSA-N 2 1 198.310 0.559 20 30 ACEDMP C=CC[N@@H+](C)C[C@H](O)CN(C)C1CC1 685574029 487147628 /nfs/dbraw/zinc/14/76/28/487147628.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 1 198.310 0.559 20 30 ACEDMP C=CC[N@H+](C)C[C@H](O)CN(C)C1CC1 685574029 487147630 /nfs/dbraw/zinc/14/76/30/487147630.db2.gz IRYYLIXMPXILDR-NSHDSACASA-N 2 1 198.310 0.559 20 30 ACEDMP C=CCC[N@H+](C)C1CC([NH3+])C1 307720709 487189470 /nfs/dbraw/zinc/18/94/70/487189470.db2.gz UZFGCFPGCGHKNJ-UHFFFAOYSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[NH2+]C[C@@H](O)C[N@@H+](C)C1CC1 308696620 487207495 /nfs/dbraw/zinc/20/74/95/487207495.db2.gz TUUYSYBYLNXIMG-LLVKDONJSA-N 2 1 198.310 0.607 20 30 ACEDMP C=CCC[NH2+]C[C@@H](O)C[N@H+](C)C1CC1 308696620 487207498 /nfs/dbraw/zinc/20/74/98/487207498.db2.gz TUUYSYBYLNXIMG-LLVKDONJSA-N 2 1 198.310 0.607 20 30 ACEDMP C=CCC[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308696623 487207716 /nfs/dbraw/zinc/20/77/16/487207716.db2.gz TUUYSYBYLNXIMG-NSHDSACASA-N 2 1 198.310 0.607 20 30 ACEDMP C=CCC[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308696623 487207719 /nfs/dbraw/zinc/20/77/19/487207719.db2.gz TUUYSYBYLNXIMG-NSHDSACASA-N 2 1 198.310 0.607 20 30 ACEDMP CC(C)[N@H+]1CCC[C@@H](CNC(N)=[NH2+])C1 200725413 582457302 /nfs/dbraw/zinc/45/73/02/582457302.db2.gz ODAUIXOXYMZMIK-VIFPVBQESA-N 2 1 198.314 0.380 20 30 ACEDMP C=C(C)CNC(=[NH2+])NC[C@H](C)[NH+](C)C 848996741 582481863 /nfs/dbraw/zinc/48/18/63/582481863.db2.gz VVKZHGPKJXMBGQ-VIFPVBQESA-N 2 1 198.314 0.627 20 30 ACEDMP C=C(C)CNC(=[NH2+])NC[C@@H](C)[NH+](C)C 848996740 582481866 /nfs/dbraw/zinc/48/18/66/582481866.db2.gz VVKZHGPKJXMBGQ-SECBINFHSA-N 2 1 198.314 0.627 20 30 ACEDMP CC[N@H+]1CCC(N=NC(N)=[NH2+])[C@H](C)C1 741451006 582732873 /nfs/dbraw/zinc/73/28/73/582732873.db2.gz JEWYRINCEZDCOQ-SSDOTTSWSA-N 2 1 197.286 0.187 20 30 ACEDMP CC[N@H+]1CCC(N=NC(N)=[NH2+])[C@@H](C)C1 741451007 582733086 /nfs/dbraw/zinc/73/30/86/582733086.db2.gz JEWYRINCEZDCOQ-ZETCQYMHSA-N 2 1 197.286 0.187 20 30 ACEDMP CC(C)[N@@H+]1CC(N=NC(N)=[NH2+])[C@H](C)C1 754253686 582780701 /nfs/dbraw/zinc/78/07/01/582780701.db2.gz DWUJYDYSMHWTNA-SSDOTTSWSA-N 2 1 197.286 0.186 20 30 ACEDMP CC(C)[N@@H+]1CC(N=NC(N)=[NH2+])[C@@H](C)C1 754253708 582781072 /nfs/dbraw/zinc/78/10/72/582781072.db2.gz DWUJYDYSMHWTNA-ZETCQYMHSA-N 2 1 197.286 0.186 20 30 ACEDMP C#CC[N@@H+]1CC[C@H](c2nccn2C)C1 757642882 582797487 /nfs/dbraw/zinc/79/74/87/582797487.db2.gz OPGUXXAQKCIGKH-JTQLQIEISA-N 2 1 189.262 0.843 20 30 ACEDMP C#CC[N@@H+]1CC[C@@H](c2nccn2C)C1 757642883 582797582 /nfs/dbraw/zinc/79/75/82/582797582.db2.gz OPGUXXAQKCIGKH-SNVBAGLBSA-N 2 1 189.262 0.843 20 30 ACEDMP C#CC[N@H+](C)CCn1cc[nH+]c1C 792298880 582916937 /nfs/dbraw/zinc/91/69/37/582916937.db2.gz WKTROYMMZGKURS-UHFFFAOYSA-N 2 1 177.251 0.757 20 30 ACEDMP C#CC[N@@H+](C)CCn1cc[nH+]c1C 792298880 582916939 /nfs/dbraw/zinc/91/69/39/582916939.db2.gz WKTROYMMZGKURS-UHFFFAOYSA-N 2 1 177.251 0.757 20 30 ACEDMP C#CCN(CC)C[C@H](O)C[N@@H+](C)CC 821387968 583028996 /nfs/dbraw/zinc/02/89/96/583028996.db2.gz ZTQYHTIRWLKVNP-LLVKDONJSA-N 2 1 198.310 0.254 20 30 ACEDMP C#CCN(CC)C[C@@H](O)C[N@@H+](C)CC 821387969 583029040 /nfs/dbraw/zinc/02/90/40/583029040.db2.gz ZTQYHTIRWLKVNP-NSHDSACASA-N 2 1 198.310 0.254 20 30 ACEDMP C=CCNC(=[NH2+])NC[C@@H]1CC[N@H+](C)C1 848992220 583172268 /nfs/dbraw/zinc/17/22/68/583172268.db2.gz YREICRMZNISHLW-VIFPVBQESA-N 2 1 196.298 0.238 20 30 ACEDMP C=CCNC(=[NH2+])NC[C@H]1CC[N@H+](C)C1 848992219 583172442 /nfs/dbraw/zinc/17/24/42/583172442.db2.gz YREICRMZNISHLW-SECBINFHSA-N 2 1 196.298 0.238 20 30 ACEDMP C=CCNC(=[NH2+])NC[C@H](C)[NH+](C)C 848996706 583172751 /nfs/dbraw/zinc/17/27/51/583172751.db2.gz SZADHQPTAVEUGJ-QMMMGPOBSA-N 2 1 184.287 0.236 20 30 ACEDMP C=CCNC(=[NH2+])NCC[N@H+](C)C(C)C 848999340 583172839 /nfs/dbraw/zinc/17/28/39/583172839.db2.gz XIZPUKDXYUBODB-UHFFFAOYSA-N 2 1 198.314 0.627 20 30 ACEDMP C[NH+]=C(NC[C@@H](C)[NH+](C)C)NC1CC1 848996656 583172856 /nfs/dbraw/zinc/17/28/56/583172856.db2.gz NNKTYLWOMRTQOX-MRVPVSSYSA-N 2 1 198.314 0.264 20 30 ACEDMP C[NH+]=C(NC[C@H](C)[NH+](C)C)NC1CC1 848996657 583172902 /nfs/dbraw/zinc/17/29/02/583172902.db2.gz NNKTYLWOMRTQOX-QMMMGPOBSA-N 2 1 198.314 0.264 20 30 ACEDMP C=CCNC(=[NH2+])NC[C@@H](C)[NH+](C)C 848996705 583172963 /nfs/dbraw/zinc/17/29/63/583172963.db2.gz SZADHQPTAVEUGJ-MRVPVSSYSA-N 2 1 184.287 0.236 20 30 ACEDMP C=CCNC(=[NH2+])NCC[N@@H+](C)C1CC1 848997597 583173044 /nfs/dbraw/zinc/17/30/44/583173044.db2.gz SPMWRONZXSYCMG-UHFFFAOYSA-N 2 1 196.298 0.381 20 30 ACEDMP C=CCNC(=[NH2+])NCC[N@H+](C)C1CC1 848997597 583173047 /nfs/dbraw/zinc/17/30/47/583173047.db2.gz SPMWRONZXSYCMG-UHFFFAOYSA-N 2 1 196.298 0.381 20 30 ACEDMP C=C(C)CNC(=[NH2+])NCC[NH+]1CCC1 849014707 583174851 /nfs/dbraw/zinc/17/48/51/583174851.db2.gz STLIXQHAPMGGAZ-UHFFFAOYSA-N 2 1 196.298 0.382 20 30 ACEDMP C#CC[N@H+](C)CCCNC(=[NH2+])N(C)C 849032863 583176931 /nfs/dbraw/zinc/17/69/31/583176931.db2.gz PHHYNDDMAQJZRI-UHFFFAOYSA-N 2 1 196.298 0.027 20 30 ACEDMP C=CCNC(=[NH2+])NCC1([NH+](C)C)CC1 849043707 583179254 /nfs/dbraw/zinc/17/92/54/583179254.db2.gz RGRMVLWILHNNMR-UHFFFAOYSA-N 2 1 196.298 0.381 20 30 ACEDMP CNC(NCC[N@H+]1CCC[C@H]1C)=[NH+]C 849214515 583179708 /nfs/dbraw/zinc/17/97/08/583179708.db2.gz JECZUOSMLWZHFA-SECBINFHSA-N 2 1 198.314 0.266 20 30 ACEDMP CNC(NCC[N@H+]1CCC[C@@H]1C)=[NH+]C 849214516 583179798 /nfs/dbraw/zinc/17/97/98/583179798.db2.gz JECZUOSMLWZHFA-VIFPVBQESA-N 2 1 198.314 0.266 20 30 ACEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC 202994980 583298110 /nfs/dbraw/zinc/29/81/10/583298110.db2.gz HLMDOYHINOBXSU-QMMMGPOBSA-N 2 1 184.287 0.005 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+]C(C)C 130280587 583457125 /nfs/dbraw/zinc/45/71/25/583457125.db2.gz WKLPRGCJSLZFGF-UHFFFAOYSA-N 2 1 168.284 0.940 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+]C(C)C 130280587 583457127 /nfs/dbraw/zinc/45/71/27/583457127.db2.gz WKLPRGCJSLZFGF-UHFFFAOYSA-N 2 1 168.284 0.940 20 30 ACEDMP C=CC[N@H+](CCC[NH3+])C1CC1 131687821 491035085 /nfs/dbraw/zinc/03/50/85/491035085.db2.gz MLLRDYIPVMLKSR-UHFFFAOYSA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCCC[N@H+](C)CCOCC[NH3+] 220272846 491040610 /nfs/dbraw/zinc/04/06/10/491040610.db2.gz WXDWXODMWLXHQE-UHFFFAOYSA-N 2 1 186.299 0.860 20 30 ACEDMP CNC(=[NH2+])NC[C@@H]1CC[N@H+](C(C)C)C1 203308251 1188784973 /nfs/dbraw/zinc/78/49/73/1188784973.db2.gz OGLQGAAJJYJFOL-VIFPVBQESA-N 2 1 198.314 0.251 20 30 ACEDMP C#CCC[NH2+]C[C@H](O)C[N@@H+](C)C1CC1 308713157 1188812790 /nfs/dbraw/zinc/81/27/90/1188812790.db2.gz ZWJXNYDZWWJLSA-NSHDSACASA-N 2 1 196.294 0.054 20 30 ACEDMP C#CCC[NH2+]C[C@H](O)C[N@H+](C)C1CC1 308713157 1188812793 /nfs/dbraw/zinc/81/27/93/1188812793.db2.gz ZWJXNYDZWWJLSA-NSHDSACASA-N 2 1 196.294 0.054 20 30 ACEDMP CC(C)[N@H+]1CCC[C@H](CNC(N)=[NH2+])C1 200725383 697681542 /nfs/dbraw/zinc/68/15/42/697681542.db2.gz ODAUIXOXYMZMIK-SECBINFHSA-N 2 1 198.314 0.380 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)CCO 378849049 697789384 /nfs/dbraw/zinc/78/93/84/697789384.db2.gz CMERCTWYIWGQGN-NSHDSACASA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)CCO 378849049 697789385 /nfs/dbraw/zinc/78/93/85/697789385.db2.gz CMERCTWYIWGQGN-NSHDSACASA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)CCO 378849048 697789415 /nfs/dbraw/zinc/78/94/15/697789415.db2.gz CMERCTWYIWGQGN-LLVKDONJSA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@H](C)CCO 378849048 697789417 /nfs/dbraw/zinc/78/94/17/697789417.db2.gz CMERCTWYIWGQGN-LLVKDONJSA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@@H+](C)CCCn1ccnc1 379388176 697863698 /nfs/dbraw/zinc/86/36/98/697863698.db2.gz JAAAZZVNOKKHEK-UHFFFAOYSA-N 2 1 177.251 0.838 20 30 ACEDMP CC(C)[N@@H+](C)CCNC1=[NH+]C[C@H](C)N1 379515742 697897526 /nfs/dbraw/zinc/89/75/26/697897526.db2.gz XQMXVEQOQQBWOL-VIFPVBQESA-N 2 1 198.314 0.264 20 30 ACEDMP CC(C)[N@@H+](C)CCNC1=[NH+]C[C@@H](C)N1 379515740 697897563 /nfs/dbraw/zinc/89/75/63/697897563.db2.gz XQMXVEQOQQBWOL-SECBINFHSA-N 2 1 198.314 0.264 20 30 ACEDMP CC(C)[N@@H+](C)CCNC1=[NH+]CCN1C 381562418 697913101 /nfs/dbraw/zinc/91/31/01/697913101.db2.gz SFZMSUSCRWPAOP-UHFFFAOYSA-N 2 1 198.314 0.218 20 30 ACEDMP CNC(NCC[N@@H+](C)C(C)C)=[NH+]C 386433483 697936269 /nfs/dbraw/zinc/93/62/69/697936269.db2.gz LSKQAUMGEJVQAW-UHFFFAOYSA-N 2 1 186.303 0.121 20 30 ACEDMP CC[N@H+](CCNC(NC)=[NH+]C)C1CC1 386572769 697936539 /nfs/dbraw/zinc/93/65/39/697936539.db2.gz MGEJLWZTOWSRLO-UHFFFAOYSA-N 2 1 198.314 0.266 20 30 ACEDMP CC[N@@H+](CCNC(NC)=[NH+]C)C1CC1 386572769 697936541 /nfs/dbraw/zinc/93/65/41/697936541.db2.gz MGEJLWZTOWSRLO-UHFFFAOYSA-N 2 1 198.314 0.266 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@@H]1CCOC1 392933468 698013486 /nfs/dbraw/zinc/01/34/86/698013486.db2.gz LUGMQCRTLFCMPE-LLVKDONJSA-N 2 1 196.294 0.320 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@@H]1CCOC1 392933468 698013487 /nfs/dbraw/zinc/01/34/87/698013487.db2.gz LUGMQCRTLFCMPE-LLVKDONJSA-N 2 1 196.294 0.320 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@H]1CCOC1 392933472 698013876 /nfs/dbraw/zinc/01/38/76/698013876.db2.gz LUGMQCRTLFCMPE-NSHDSACASA-N 2 1 196.294 0.320 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@H]1CCOC1 392933472 698013877 /nfs/dbraw/zinc/01/38/77/698013877.db2.gz LUGMQCRTLFCMPE-NSHDSACASA-N 2 1 196.294 0.320 20 30 ACEDMP CNC(NC[C@@H](C)[N@@H+](C)C1CC1)=[NH+]C 395160202 698033637 /nfs/dbraw/zinc/03/36/37/698033637.db2.gz QOPZSASXEOIXSO-MRVPVSSYSA-N 2 1 198.314 0.264 20 30 ACEDMP CNC(NC[C@H](C)[N@@H+](C)C1CC1)=[NH+]C 395160210 698033677 /nfs/dbraw/zinc/03/36/77/698033677.db2.gz QOPZSASXEOIXSO-QMMMGPOBSA-N 2 1 198.314 0.264 20 30 ACEDMP C#CCCC[N@@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 395142606 698033794 /nfs/dbraw/zinc/03/37/94/698033794.db2.gz UGVAOBMWYDBDLR-GDNZZTSVSA-N 2 1 192.306 0.892 20 30 ACEDMP C#CCCC[N@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 395142606 698033796 /nfs/dbraw/zinc/03/37/96/698033796.db2.gz UGVAOBMWYDBDLR-GDNZZTSVSA-N 2 1 192.306 0.892 20 30 ACEDMP CCNC(NCC[NH+](C)C)=[NH+]CC 395571597 698034961 /nfs/dbraw/zinc/03/49/61/698034961.db2.gz NIEKMAXROPRFLD-UHFFFAOYSA-N 2 1 186.303 0.123 20 30 ACEDMP C#CC[N@@H+](C)C1CC[NH2+]CC1 36300576 166018199 /nfs/dbraw/zinc/01/81/99/166018199.db2.gz OWCICZBUIZKHRU-UHFFFAOYSA-N 2 1 152.241 0.303 20 30 ACEDMP C#CC[N@H+](C)C1CC[NH2+]CC1 36300576 166018202 /nfs/dbraw/zinc/01/82/02/166018202.db2.gz OWCICZBUIZKHRU-UHFFFAOYSA-N 2 1 152.241 0.303 20 30 ACEDMP C=CCC[N@H+]1CC[C@@H](N)C1 70593252 166167154 /nfs/dbraw/zinc/16/71/54/166167154.db2.gz OZAXIXFVRHIZNE-MRVPVSSYSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@@H+]1CC[C@@H](N)C1 70593252 166167157 /nfs/dbraw/zinc/16/71/57/166167157.db2.gz OZAXIXFVRHIZNE-MRVPVSSYSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@H+]1CC[C@@H]([NH3+])C1 70593252 166167158 /nfs/dbraw/zinc/16/71/58/166167158.db2.gz OZAXIXFVRHIZNE-MRVPVSSYSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@@H+]1CC[C@@H]([NH3+])C1 70593252 166167160 /nfs/dbraw/zinc/16/71/60/166167160.db2.gz OZAXIXFVRHIZNE-MRVPVSSYSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@H+]1CC[C@H](N)C1 70593251 166167441 /nfs/dbraw/zinc/16/74/41/166167441.db2.gz OZAXIXFVRHIZNE-QMMMGPOBSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@@H+]1CC[C@H](N)C1 70593251 166167442 /nfs/dbraw/zinc/16/74/42/166167442.db2.gz OZAXIXFVRHIZNE-QMMMGPOBSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@H+]1CC[C@H]([NH3+])C1 70593251 166167446 /nfs/dbraw/zinc/16/74/46/166167446.db2.gz OZAXIXFVRHIZNE-QMMMGPOBSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CCC[N@@H+]1CC[C@H]([NH3+])C1 70593251 166167449 /nfs/dbraw/zinc/16/74/49/166167449.db2.gz OZAXIXFVRHIZNE-QMMMGPOBSA-N 2 1 140.230 0.596 20 30 ACEDMP C=CC[N@H+](C)C1CC[NH2+]CC1 36300575 166171784 /nfs/dbraw/zinc/17/17/84/166171784.db2.gz PZPMYDXOMFHZFQ-UHFFFAOYSA-N 2 1 154.257 0.856 20 30 ACEDMP C=CC[N@@H+](C)CCN1CC[NH2+]CC1 70800493 166172411 /nfs/dbraw/zinc/17/24/11/166172411.db2.gz ODOOUTKMHYMWIJ-UHFFFAOYSA-N 2 1 183.299 0.009 20 30 ACEDMP C=CC[N@@H+]1CCC[C@@H](C[NH3+])C1 44529452 166177484 /nfs/dbraw/zinc/17/74/84/166177484.db2.gz MNBIJAQWUZMZMP-VIFPVBQESA-N 2 1 154.257 0.843 20 30 ACEDMP C=CC[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 122348644 166178404 /nfs/dbraw/zinc/17/84/04/166178404.db2.gz UXWBVQMMDXXAJA-RKDXNWHRSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 122349235 166178463 /nfs/dbraw/zinc/17/84/63/166178463.db2.gz UXWBVQMMDXXAJA-IUCAKERBSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@H](C[NH2+]C)C1 70799541 166179703 /nfs/dbraw/zinc/17/97/03/166179703.db2.gz WXIKDTUVNNJOCR-SECBINFHSA-N 2 1 154.257 0.714 20 30 ACEDMP C=CC[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 122348826 166179900 /nfs/dbraw/zinc/17/99/00/166179900.db2.gz UXWBVQMMDXXAJA-DTWKUNHWSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@@H](C[NH2+]C)C1 70799536 166180067 /nfs/dbraw/zinc/18/00/67/166180067.db2.gz WXIKDTUVNNJOCR-VIFPVBQESA-N 2 1 154.257 0.714 20 30 ACEDMP C=CC[N@@H+]1C[C@H](C[NH3+])C[C@H]1C 122349038 166180610 /nfs/dbraw/zinc/18/06/10/166180610.db2.gz UXWBVQMMDXXAJA-BDAKNGLRSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CCC[C@H](C[NH3+])C1 44529450 166181068 /nfs/dbraw/zinc/18/10/68/166181068.db2.gz MNBIJAQWUZMZMP-SECBINFHSA-N 2 1 154.257 0.843 20 30 ACEDMP C[NH+]1CCC([NH2+]CCCC#N)CC1 37249977 343164082 /nfs/dbraw/zinc/16/40/82/343164082.db2.gz BGNVKCORFNXNNY-UHFFFAOYSA-N 2 1 181.283 0.974 20 30 ACEDMP N#CCCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 82382629 343599406 /nfs/dbraw/zinc/59/94/06/343599406.db2.gz KEHRTSBYOVQNSU-PHIMTYICSA-N 2 1 193.294 0.831 20 30 ACEDMP CC#CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 83825796 343625097 /nfs/dbraw/zinc/62/50/97/343625097.db2.gz PRYDABUXWJMVCP-UWVGGRQHSA-N 2 1 164.252 0.161 20 30 ACEDMP CC#CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 83825795 343625136 /nfs/dbraw/zinc/62/51/36/343625136.db2.gz PRYDABUXWJMVCP-NXEZZACHSA-N 2 1 164.252 0.161 20 30 ACEDMP CC#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 83825794 343625145 /nfs/dbraw/zinc/62/51/45/343625145.db2.gz PRYDABUXWJMVCP-AOOOYVTPSA-N 2 1 164.252 0.161 20 30 ACEDMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 83825794 343625148 /nfs/dbraw/zinc/62/51/48/343625148.db2.gz PRYDABUXWJMVCP-AOOOYVTPSA-N 2 1 164.252 0.161 20 30 ACEDMP C=C(C)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88287891 343669984 /nfs/dbraw/zinc/66/99/84/343669984.db2.gz NNYPQDNCSYCQNC-AOOOYVTPSA-N 2 1 166.268 0.714 20 30 ACEDMP CC#CCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 157774427 344113910 /nfs/dbraw/zinc/11/39/10/344113910.db2.gz OGOGCVPQWORWHL-PHIMTYICSA-N 2 1 178.279 0.551 20 30 ACEDMP C[NH+](C)CCOCC[NH2+]CCC#N 234245726 344715812 /nfs/dbraw/zinc/71/58/12/344715812.db2.gz WPFJJHQTEYMRKM-UHFFFAOYSA-N 2 1 185.271 0.068 20 30 ACEDMP C=CCC[N@@H+](C)C[C@@H](C)[NH3+] 306714600 345566899 /nfs/dbraw/zinc/56/68/99/345566899.db2.gz FGMDNEHQZIWXMX-MRVPVSSYSA-N 2 1 142.246 0.842 20 30 ACEDMP C[C@H](CC[NH3+])[NH2+]Cc1ccc(C#N)o1 600769609 346916608 /nfs/dbraw/zinc/91/66/08/346916608.db2.gz PKBAXXQFEYBYLC-MRVPVSSYSA-N 2 1 193.250 0.978 20 30 ACEDMP C[C@@H](C[NH3+])C[NH2+]Cc1ccc(C#N)o1 600770431 346916627 /nfs/dbraw/zinc/91/66/27/346916627.db2.gz ZCLLRVDMVJRABS-QMMMGPOBSA-N 2 1 193.250 0.836 20 30 ACEDMP C[C@H](C[NH3+])C[NH2+]Cc1ccc(C#N)o1 600770430 346916707 /nfs/dbraw/zinc/91/67/07/346916707.db2.gz ZCLLRVDMVJRABS-MRVPVSSYSA-N 2 1 193.250 0.836 20 30 ACEDMP C[C@@H](CC[NH3+])[NH2+]Cc1ccc(C#N)o1 600769610 346916756 /nfs/dbraw/zinc/91/67/56/346916756.db2.gz PKBAXXQFEYBYLC-QMMMGPOBSA-N 2 1 193.250 0.978 20 30 ACEDMP CC#CC[N@@H+]1CC[C@@H](C[NH+](C)C)C1 607732346 346994286 /nfs/dbraw/zinc/99/42/86/346994286.db2.gz ZGVZLBGLIQNIIF-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP CC#CC[N@H+]1CC[C@@H](C[NH+](C)C)C1 607732346 346994288 /nfs/dbraw/zinc/99/42/88/346994288.db2.gz ZGVZLBGLIQNIIF-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP CC#CC[N@@H+]1CC[C@H](C[NH+](C)C)C1 607732345 346994556 /nfs/dbraw/zinc/99/45/56/346994556.db2.gz ZGVZLBGLIQNIIF-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP CC#CC[N@H+]1CC[C@H](C[NH+](C)C)C1 607732345 346994558 /nfs/dbraw/zinc/99/45/58/346994558.db2.gz ZGVZLBGLIQNIIF-LLVKDONJSA-N 2 1 180.295 0.893 20 30 ACEDMP C=CC[N@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621778846 347233108 /nfs/dbraw/zinc/23/31/08/347233108.db2.gz VYSCDOPRLHLIBD-NXEZZACHSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621778846 347233109 /nfs/dbraw/zinc/23/31/09/347233109.db2.gz VYSCDOPRLHLIBD-NXEZZACHSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621778849 347233239 /nfs/dbraw/zinc/23/32/39/347233239.db2.gz VYSCDOPRLHLIBD-ZJUUUORDSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621778849 347233241 /nfs/dbraw/zinc/23/32/41/347233241.db2.gz VYSCDOPRLHLIBD-ZJUUUORDSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621778847 347233357 /nfs/dbraw/zinc/23/33/57/347233357.db2.gz VYSCDOPRLHLIBD-UWVGGRQHSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621778847 347233359 /nfs/dbraw/zinc/23/33/59/347233359.db2.gz VYSCDOPRLHLIBD-UWVGGRQHSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621778848 347233577 /nfs/dbraw/zinc/23/35/77/347233577.db2.gz VYSCDOPRLHLIBD-VHSXEESVSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[N@@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621778848 347233578 /nfs/dbraw/zinc/23/35/78/347233578.db2.gz VYSCDOPRLHLIBD-VHSXEESVSA-N 2 1 166.268 0.986 20 30 ACEDMP C=CC[NH+]1CCC([NH2+]CCO)CC1 631863528 347392863 /nfs/dbraw/zinc/39/28/63/347392863.db2.gz ZTMNEVVLSGOMOK-UHFFFAOYSA-N 2 1 184.283 0.219 20 30 ACEDMP C=CC[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 156914025 351750574 /nfs/dbraw/zinc/75/05/74/351750574.db2.gz YDCYADJIBXVBQC-IUCAKERBSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 156914191 351750601 /nfs/dbraw/zinc/75/06/01/351750601.db2.gz YDCYADJIBXVBQC-BDAKNGLRSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 156913874 351750723 /nfs/dbraw/zinc/75/07/23/351750723.db2.gz YDCYADJIBXVBQC-RKDXNWHRSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 156913721 351750773 /nfs/dbraw/zinc/75/07/73/351750773.db2.gz YDCYADJIBXVBQC-DTWKUNHWSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+]1CC[C@@](C)(C[NH3+])C1 235391396 351815281 /nfs/dbraw/zinc/81/52/81/351815281.db2.gz UNPHPTUHIIZXJN-VIFPVBQESA-N 2 1 154.257 0.843 20 30 ACEDMP C=CC[N@@H+]1CC[C@](C)(C[NH3+])C1 235745959 351817083 /nfs/dbraw/zinc/81/70/83/351817083.db2.gz UNPHPTUHIIZXJN-SECBINFHSA-N 2 1 154.257 0.843 20 30 ACEDMP C=CC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 259426870 351874431 /nfs/dbraw/zinc/87/44/31/351874431.db2.gz ZXIBABGRUPJKSG-SNVBAGLBSA-N 2 1 166.268 0.858 20 30 ACEDMP C=CCC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048032 351895091 /nfs/dbraw/zinc/89/50/91/351895091.db2.gz GXZURRXXXWGNQM-RKDXNWHRSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306278165 351914405 /nfs/dbraw/zinc/91/44/05/351914405.db2.gz PJIDNPIJPCLUHU-ZJUUUORDSA-N 2 1 166.268 0.714 20 30 ACEDMP C=CC[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306278164 351914438 /nfs/dbraw/zinc/91/44/38/351914438.db2.gz PJIDNPIJPCLUHU-VHSXEESVSA-N 2 1 166.268 0.714 20 30 ACEDMP C=CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306278161 351914600 /nfs/dbraw/zinc/91/46/00/351914600.db2.gz PJIDNPIJPCLUHU-NXEZZACHSA-N 2 1 166.268 0.714 20 30 ACEDMP C=CC[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306278162 351914635 /nfs/dbraw/zinc/91/46/35/351914635.db2.gz PJIDNPIJPCLUHU-UWVGGRQHSA-N 2 1 166.268 0.714 20 30 ACEDMP C=CC[N@H+](C)C1CC([NH3+])C1 306659996 351954143 /nfs/dbraw/zinc/95/41/43/351954143.db2.gz MFLFCXGLNJGMNW-UHFFFAOYSA-N 2 1 140.230 0.594 20 30 ACEDMP C=CCC[N@@H+](C)CCOCC[NH3+] 307994731 352042174 /nfs/dbraw/zinc/04/21/74/352042174.db2.gz ARSRUCVRNDSFOH-UHFFFAOYSA-N 2 1 172.272 0.470 20 30 ACEDMP C=CCC[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575588933 352820437 /nfs/dbraw/zinc/82/04/37/352820437.db2.gz KQZUWMQKIOPWPH-BDAKNGLRSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575588933 352820438 /nfs/dbraw/zinc/82/04/38/352820438.db2.gz KQZUWMQKIOPWPH-BDAKNGLRSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575588934 352820532 /nfs/dbraw/zinc/82/05/32/352820532.db2.gz KQZUWMQKIOPWPH-DTWKUNHWSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575588934 352820535 /nfs/dbraw/zinc/82/05/35/352820535.db2.gz KQZUWMQKIOPWPH-DTWKUNHWSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588935 352820545 /nfs/dbraw/zinc/82/05/45/352820545.db2.gz KQZUWMQKIOPWPH-IUCAKERBSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588935 352820547 /nfs/dbraw/zinc/82/05/47/352820547.db2.gz KQZUWMQKIOPWPH-IUCAKERBSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@H+]1C[C@H]([NH3+])C[C@H]1C 575588936 352820709 /nfs/dbraw/zinc/82/07/09/352820709.db2.gz KQZUWMQKIOPWPH-RKDXNWHRSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CCC[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575588936 352820711 /nfs/dbraw/zinc/82/07/11/352820711.db2.gz KQZUWMQKIOPWPH-RKDXNWHRSA-N 2 1 154.257 0.984 20 30 ACEDMP C=CC[NH+]1CCC([NH2+]C[C@@H](C)O)CC1 644549101 371883792 /nfs/dbraw/zinc/88/37/92/371883792.db2.gz RVQJHHABOADKEA-SNVBAGLBSA-N 2 1 198.310 0.607 20 30 ACEDMP C=CC[NH+]1CCC([NH2+]C[C@H](C)O)CC1 644549100 371883999 /nfs/dbraw/zinc/88/39/99/371883999.db2.gz RVQJHHABOADKEA-JTQLQIEISA-N 2 1 198.310 0.607 20 30 ACEDMP C=CCOCC[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 400503754 375507840 /nfs/dbraw/zinc/50/78/40/375507840.db2.gz JJAAEQCFXQGVRB-WDEREUQCSA-N 2 1 198.310 0.919 20 30 ACEDMP C=CCOCC[NH2+][C@H](C)[C@H]1CCC[NH2+]1 400503749 375508001 /nfs/dbraw/zinc/50/80/01/375508001.db2.gz JJAAEQCFXQGVRB-GHMZBOCLSA-N 2 1 198.310 0.919 20 30 ACEDMP C=CCOCC[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 400503752 375508060 /nfs/dbraw/zinc/50/80/60/375508060.db2.gz JJAAEQCFXQGVRB-QWRGUYRKSA-N 2 1 198.310 0.919 20 30 ACEDMP C=CCOCC[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 400503751 375508124 /nfs/dbraw/zinc/50/81/24/375508124.db2.gz JJAAEQCFXQGVRB-MNOVXSKESA-N 2 1 198.310 0.919 20 30 ACEDMP C=CC[N@@H+](C)C[C@](C)(O)C[NH2+]C 652340973 409352864 /nfs/dbraw/zinc/35/28/64/409352864.db2.gz RFRMAWASEBBNNE-SECBINFHSA-N 2 1 172.272 0.075 20 30 ACEDMP C=CC[N@H+](C)C[C@](C)(O)C[NH2+]C 652340973 409352867 /nfs/dbraw/zinc/35/28/67/409352867.db2.gz RFRMAWASEBBNNE-SECBINFHSA-N 2 1 172.272 0.075 20 30 ACEDMP C=CC[N@H+](C)C[C@@](C)(O)C[NH2+]C 652340974 409353482 /nfs/dbraw/zinc/35/34/82/409353482.db2.gz RFRMAWASEBBNNE-VIFPVBQESA-N 2 1 172.272 0.075 20 30 ACEDMP C=CC[N@@H+](C)C[C@@](C)(O)C[NH2+]C 652340974 409353477 /nfs/dbraw/zinc/35/34/77/409353477.db2.gz RFRMAWASEBBNNE-VIFPVBQESA-N 2 1 172.272 0.075 20 30 ACEDMP C=CCC[N@@H+]1CC[C@@H](C[NH3+])C1 70593256 409429890 /nfs/dbraw/zinc/42/98/90/409429890.db2.gz WELMGSMBFBLWSB-VIFPVBQESA-N 2 1 154.257 0.843 20 30 ACEDMP C=CCC[N@@H+]1CC[C@H](C[NH3+])C1 70593255 409430295 /nfs/dbraw/zinc/43/02/95/409430295.db2.gz WELMGSMBFBLWSB-SECBINFHSA-N 2 1 154.257 0.843 20 30 ACEDMP C=CCCC[N@H+]1CC[C@@H]([NH3+])C1 70593250 409430709 /nfs/dbraw/zinc/43/07/09/409430709.db2.gz VHWGBVKMEVHWHM-SECBINFHSA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCCC[N@@H+]1CC[C@@H]([NH3+])C1 70593250 409430712 /nfs/dbraw/zinc/43/07/12/409430712.db2.gz VHWGBVKMEVHWHM-SECBINFHSA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCC[N@H+](C)CCN1CC[NH2+]CC1 70593308 409431172 /nfs/dbraw/zinc/43/11/72/409431172.db2.gz XCBGALCOZKZMBM-UHFFFAOYSA-N 2 1 197.326 0.400 20 30 ACEDMP C=CCCC[N@H+]1CC[C@H]([NH3+])C1 70593249 409431459 /nfs/dbraw/zinc/43/14/59/409431459.db2.gz VHWGBVKMEVHWHM-VIFPVBQESA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCCC[N@@H+]1CC[C@H]([NH3+])C1 70593249 409431463 /nfs/dbraw/zinc/43/14/63/409431463.db2.gz VHWGBVKMEVHWHM-VIFPVBQESA-N 2 1 154.257 0.986 20 30 ACEDMP C=CC[N@H+](C)[C@H](C[NH3+])C1CC1 126732694 409475200 /nfs/dbraw/zinc/47/52/00/409475200.db2.gz YZOHGKNEAYYNLY-SECBINFHSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+](C)[C@H](C[NH3+])C1CC1 126732694 409475199 /nfs/dbraw/zinc/47/51/99/409475199.db2.gz YZOHGKNEAYYNLY-SECBINFHSA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@@H+](C)[C@@H](C[NH3+])C1CC1 126732432 409475408 /nfs/dbraw/zinc/47/54/08/409475408.db2.gz YZOHGKNEAYYNLY-VIFPVBQESA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@H+](C)[C@@H](C[NH3+])C1CC1 126732432 409475413 /nfs/dbraw/zinc/47/54/13/409475413.db2.gz YZOHGKNEAYYNLY-VIFPVBQESA-N 2 1 154.257 0.842 20 30 ACEDMP C=CC[N@H+](CCOCC[NH3+])C1CC1 131659703 409485888 /nfs/dbraw/zinc/48/58/88/409485888.db2.gz PEALGBMEMTXZSX-UHFFFAOYSA-N 2 1 184.283 0.612 20 30 ACEDMP C=CC[N@H+](C)C[C@@H]1CC[NH2+]C1 131437263 409486070 /nfs/dbraw/zinc/48/60/70/409486070.db2.gz VBVLFCJRHZBCMG-SECBINFHSA-N 2 1 154.257 0.714 20 30 ACEDMP C=CC[N@H+](C)C[C@H]1CC[NH2+]C1 131437498 409487472 /nfs/dbraw/zinc/48/74/72/409487472.db2.gz VBVLFCJRHZBCMG-VIFPVBQESA-N 2 1 154.257 0.714 20 30 ACEDMP C=CCC[N@@H+]1CCO[C@H]([C@H](C)[NH3+])C1 133334601 409493237 /nfs/dbraw/zinc/49/32/37/409493237.db2.gz FQJKDRKHGOHAOM-UWVGGRQHSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@H+]1CCO[C@H]([C@H](C)[NH3+])C1 133334601 409493244 /nfs/dbraw/zinc/49/32/44/409493244.db2.gz FQJKDRKHGOHAOM-UWVGGRQHSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@H+]1CCC[C@@H]1C[NH3+] 133246147 409493541 /nfs/dbraw/zinc/49/35/41/409493541.db2.gz YDXSSHNLUZUKCU-SECBINFHSA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCC[N@@H+]1CCC[C@@H]1C[NH3+] 133246147 409493547 /nfs/dbraw/zinc/49/35/47/409493547.db2.gz YDXSSHNLUZUKCU-SECBINFHSA-N 2 1 154.257 0.986 20 30 ACEDMP C=CCC[N@@H+](C)CCC[NH3+] 133221774 409493988 /nfs/dbraw/zinc/49/39/88/409493988.db2.gz ZYDMCLIXXVUNLB-UHFFFAOYSA-N 2 1 142.246 0.843 20 30 ACEDMP C=CCC[N@@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 133334831 409495287 /nfs/dbraw/zinc/49/52/87/409495287.db2.gz FQJKDRKHGOHAOM-ZJUUUORDSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 133334831 409495290 /nfs/dbraw/zinc/49/52/90/409495290.db2.gz FQJKDRKHGOHAOM-ZJUUUORDSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 133335233 409495744 /nfs/dbraw/zinc/49/57/44/409495744.db2.gz FQJKDRKHGOHAOM-NXEZZACHSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 133335233 409495749 /nfs/dbraw/zinc/49/57/49/409495749.db2.gz FQJKDRKHGOHAOM-NXEZZACHSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 133335058 409496059 /nfs/dbraw/zinc/49/60/59/409496059.db2.gz FQJKDRKHGOHAOM-VHSXEESVSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CCC[N@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 133335058 409496061 /nfs/dbraw/zinc/49/60/61/409496061.db2.gz FQJKDRKHGOHAOM-VHSXEESVSA-N 2 1 184.283 0.611 20 30 ACEDMP C=CC[NH+]1CCN([C@@H]2CC[NH2+]C2)CC1 219505865 409515885 /nfs/dbraw/zinc/51/58/85/409515885.db2.gz OFOVASLFCHPDTD-LLVKDONJSA-N 2 1 195.310 0.152 20 30 ACEDMP C=CC[NH+]1CCN([C@H]2CC[NH2+]C2)CC1 219505927 409517224 /nfs/dbraw/zinc/51/72/24/409517224.db2.gz OFOVASLFCHPDTD-NSHDSACASA-N 2 1 195.310 0.152 20 30 ACEDMP C=C[C@H](CO)[NH2+]CC[C@@H]1CCC[N@H+]1C 662168660 409697778 /nfs/dbraw/zinc/69/77/78/409697778.db2.gz PIDOGNPAYWVGDT-MNOVXSKESA-N 2 1 198.310 0.607 20 30 ACEDMP C=C[C@H](CO)[NH2+]CC[C@@H]1CCC[N@@H+]1C 662168660 409697784 /nfs/dbraw/zinc/69/77/84/409697784.db2.gz PIDOGNPAYWVGDT-MNOVXSKESA-N 2 1 198.310 0.607 20 30 ACEDMP C=C[C@H](CO)[NH2+]CC[C@H]1CCC[N@H+]1C 662168659 409697927 /nfs/dbraw/zinc/69/79/27/409697927.db2.gz PIDOGNPAYWVGDT-GHMZBOCLSA-N 2 1 198.310 0.607 20 30 ACEDMP C=C[C@H](CO)[NH2+]CC[C@H]1CCC[N@@H+]1C 662168659 409697933 /nfs/dbraw/zinc/69/79/33/409697933.db2.gz PIDOGNPAYWVGDT-GHMZBOCLSA-N 2 1 198.310 0.607 20 30 ACEDMP C=C[C@H](CO)[NH2+]CCn1cc[nH+]c1C 662168413 409698459 /nfs/dbraw/zinc/69/84/59/409698459.db2.gz FSDOJSKAPBDDSZ-SNVBAGLBSA-N 2 1 195.266 0.328 20 30 ACEDMP C=CCOCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 378862483 409808435 /nfs/dbraw/zinc/80/84/35/409808435.db2.gz TUGXECZCHBTZOY-PHIMTYICSA-N 2 1 196.294 0.340 20 30 ACEDMP C#C[C@H](C)NC[C@H](O)C[N@@H+](C)C1CC1 308711555 573769468 /nfs/dbraw/zinc/76/94/68/573769468.db2.gz YZWPACFQZSCKBS-ONGXEEELSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@H](C)[NH2+]C[C@H](O)CN(C)C1CC1 308711555 573769473 /nfs/dbraw/zinc/76/94/73/573769473.db2.gz YZWPACFQZSCKBS-ONGXEEELSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@H](C)NC[C@@H](O)C[N@@H+](C)C1CC1 308711552 573769740 /nfs/dbraw/zinc/76/97/40/573769740.db2.gz YZWPACFQZSCKBS-GXSJLCMTSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@H](C)[NH2+]C[C@@H](O)CN(C)C1CC1 308711552 573769748 /nfs/dbraw/zinc/76/97/48/573769748.db2.gz YZWPACFQZSCKBS-GXSJLCMTSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@@H](C)NC[C@H](O)C[N@@H+](C)C1CC1 308711553 573769942 /nfs/dbraw/zinc/76/99/42/573769942.db2.gz YZWPACFQZSCKBS-KOLCDFICSA-N 2 1 196.294 0.053 20 30 ACEDMP C#C[C@@H](C)[NH2+]C[C@H](O)CN(C)C1CC1 308711553 573769949 /nfs/dbraw/zinc/76/99/49/573769949.db2.gz YZWPACFQZSCKBS-KOLCDFICSA-N 2 1 196.294 0.053 20 30 ACEDMP CNC(NC[C@@H]1CCC[N@@H+](C)C1)=[NH+]C 306870946 629683561 /nfs/dbraw/zinc/68/35/61/629683561.db2.gz UKXGHQJUTQKSDL-VIFPVBQESA-N 2 1 198.314 0.123 20 30 ACEDMP CNC(NC[C@H]1CCC[N@@H+](C)C1)=[NH+]C 306870945 629684254 /nfs/dbraw/zinc/68/42/54/629684254.db2.gz UKXGHQJUTQKSDL-SECBINFHSA-N 2 1 198.314 0.123 20 30 ACEDMP C#CCN1CC[C@@H](C[N@H+](C)CC)C1 308245663 629851153 /nfs/dbraw/zinc/85/11/53/629851153.db2.gz VNEOEDSDNWXUKE-NSHDSACASA-N 2 1 180.295 0.893 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+]CC1CC1 328139416 630014083 /nfs/dbraw/zinc/01/40/83/630014083.db2.gz ZSGDCHOOYAFMEJ-UHFFFAOYSA-N 2 1 180.295 0.941 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+]CC1CC1 328139416 630014085 /nfs/dbraw/zinc/01/40/85/630014085.db2.gz ZSGDCHOOYAFMEJ-UHFFFAOYSA-N 2 1 180.295 0.941 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@@H](O)CC 328232100 630017542 /nfs/dbraw/zinc/01/75/42/630017542.db2.gz DMDMDNUJAMQKKJ-NSHDSACASA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+]C[C@@H](O)CC 328232100 630017545 /nfs/dbraw/zinc/01/75/45/630017545.db2.gz DMDMDNUJAMQKKJ-NSHDSACASA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+]C[C@H](O)CC 328232099 630018307 /nfs/dbraw/zinc/01/83/07/630018307.db2.gz DMDMDNUJAMQKKJ-LLVKDONJSA-N 2 1 198.310 0.302 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+]C[C@H](O)CC 328232099 630018309 /nfs/dbraw/zinc/01/83/09/630018309.db2.gz DMDMDNUJAMQKKJ-LLVKDONJSA-N 2 1 198.310 0.302 20 30 ACEDMP CNC(NCC1=CC[N@@H+](C)CC1)=[NH+]C 307433030 630167738 /nfs/dbraw/zinc/16/77/38/630167738.db2.gz NNSPNJAHQPSQHA-UHFFFAOYSA-N 2 1 196.298 0.043 20 30 ACEDMP C#CCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283305 630456345 /nfs/dbraw/zinc/45/63/45/630456345.db2.gz WWIQIDQJYBBRAF-AOOOYVTPSA-N 2 1 164.252 0.161 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+](C)[C@@H](C)CN 923288728 630892702 /nfs/dbraw/zinc/89/27/02/630892702.db2.gz AFBSLHULEXLKDV-VHSXEESVSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+](C)[C@@H](C)CN 923288728 630892705 /nfs/dbraw/zinc/89/27/05/630892705.db2.gz AFBSLHULEXLKDV-VHSXEESVSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1CCC[C@@H]1CN 923292987 630892842 /nfs/dbraw/zinc/89/28/42/630892842.db2.gz NNRJCUUASWCDLN-MNOVXSKESA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]1CN 923292987 630892845 /nfs/dbraw/zinc/89/28/45/630892845.db2.gz NNRJCUUASWCDLN-MNOVXSKESA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 923292987 630892848 /nfs/dbraw/zinc/89/28/48/630892848.db2.gz NNRJCUUASWCDLN-MNOVXSKESA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 923292987 630892851 /nfs/dbraw/zinc/89/28/51/630892851.db2.gz NNRJCUUASWCDLN-MNOVXSKESA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+](C)[C@H](C)CN 923288721 630893428 /nfs/dbraw/zinc/89/34/28/630893428.db2.gz AFBSLHULEXLKDV-NXEZZACHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+](C)[C@H](C)CN 923288721 630893431 /nfs/dbraw/zinc/89/34/31/630893431.db2.gz AFBSLHULEXLKDV-NXEZZACHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1CC[C@@H](C[NH3+])C1 923280457 630893533 /nfs/dbraw/zinc/89/35/33/630893533.db2.gz GPHOIYZCKJDFFB-WDEREUQCSA-N 2 1 198.310 0.594 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+](C)CCC[NH3+] 923290145 630893707 /nfs/dbraw/zinc/89/37/07/630893707.db2.gz DAWCNNDQGXXDAO-SNVBAGLBSA-N 2 1 186.299 0.594 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1CC[C@H](C[NH3+])C1 923280450 630893747 /nfs/dbraw/zinc/89/37/47/630893747.db2.gz GPHOIYZCKJDFFB-GHMZBOCLSA-N 2 1 198.310 0.594 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1CC[C@H](C[NH3+])C1 923280452 630894404 /nfs/dbraw/zinc/89/44/04/630894404.db2.gz GPHOIYZCKJDFFB-MNOVXSKESA-N 2 1 198.310 0.594 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1CC[C@@H](C[NH3+])C1 923280455 630894421 /nfs/dbraw/zinc/89/44/21/630894421.db2.gz GPHOIYZCKJDFFB-QWRGUYRKSA-N 2 1 198.310 0.594 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H]1C[NH3+] 923292986 630894490 /nfs/dbraw/zinc/89/44/90/630894490.db2.gz NNRJCUUASWCDLN-GHMZBOCLSA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]1CN 923292986 630894483 /nfs/dbraw/zinc/89/44/83/630894483.db2.gz NNRJCUUASWCDLN-GHMZBOCLSA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H]1CN 923292986 630894485 /nfs/dbraw/zinc/89/44/85/630894485.db2.gz NNRJCUUASWCDLN-GHMZBOCLSA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+]1CCC[C@@H]1C[NH3+] 923292986 630894486 /nfs/dbraw/zinc/89/44/86/630894486.db2.gz NNRJCUUASWCDLN-GHMZBOCLSA-N 2 1 198.310 0.737 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+](C)[C@H](C)CN 923288729 630894561 /nfs/dbraw/zinc/89/45/61/630894561.db2.gz AFBSLHULEXLKDV-ZJUUUORDSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+](C)[C@H](C)CN 923288729 630894563 /nfs/dbraw/zinc/89/45/63/630894563.db2.gz AFBSLHULEXLKDV-ZJUUUORDSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+](C)[C@@H](C)CN 923288727 630894634 /nfs/dbraw/zinc/89/46/34/630894634.db2.gz AFBSLHULEXLKDV-UWVGGRQHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+](C)[C@@H](C)CN 923288727 630894635 /nfs/dbraw/zinc/89/46/35/630894635.db2.gz AFBSLHULEXLKDV-UWVGGRQHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+](C)CCC[NH3+] 923290144 630894788 /nfs/dbraw/zinc/89/47/88/630894788.db2.gz DAWCNNDQGXXDAO-JTQLQIEISA-N 2 1 186.299 0.594 20 30 ACEDMP C=CC[NH+](CC=C)[C@H]1C[C@H]([NH3+])C[C@@H]1O 923298418 630894979 /nfs/dbraw/zinc/89/49/79/630894979.db2.gz BYUNQPZUTNCDOL-DCAQKATOSA-N 2 1 196.294 0.511 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+](C)C[C@H](C)[NH3+] 923408216 630896061 /nfs/dbraw/zinc/89/60/61/630896061.db2.gz BJJBTOREVQATRU-UWVGGRQHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+](C)C[C@H](C)[NH3+] 923408216 630896066 /nfs/dbraw/zinc/89/60/66/630896066.db2.gz BJJBTOREVQATRU-UWVGGRQHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+](C)C[C@@H](C)[NH3+] 923408215 630896958 /nfs/dbraw/zinc/89/69/58/630896958.db2.gz BJJBTOREVQATRU-NXEZZACHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+](C)C[C@@H](C)[NH3+] 923408215 630896960 /nfs/dbraw/zinc/89/69/60/630896960.db2.gz BJJBTOREVQATRU-NXEZZACHSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+](C)C[C@@H](C)[NH3+] 923408218 630896972 /nfs/dbraw/zinc/89/69/72/630896972.db2.gz BJJBTOREVQATRU-ZJUUUORDSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+](C)C[C@@H](C)[NH3+] 923408218 630896974 /nfs/dbraw/zinc/89/69/74/630896974.db2.gz BJJBTOREVQATRU-ZJUUUORDSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1C[C@@H]([NH3+])C[C@H]1C 923414411 630896999 /nfs/dbraw/zinc/89/69/99/630896999.db2.gz VCYJKVNETKHKQT-VWYCJHECSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 923414411 630897003 /nfs/dbraw/zinc/89/70/03/630897003.db2.gz VCYJKVNETKHKQT-VWYCJHECSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1C[C@H]([NH3+])C[C@@H]1C 923414408 630897124 /nfs/dbraw/zinc/89/71/24/630897124.db2.gz VCYJKVNETKHKQT-AXFHLTTASA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 923414408 630897127 /nfs/dbraw/zinc/89/71/27/630897127.db2.gz VCYJKVNETKHKQT-AXFHLTTASA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 923364923 630897132 /nfs/dbraw/zinc/89/71/32/630897132.db2.gz AULCLTRSBMNFHQ-OUAUKWLOSA-N 2 1 198.310 0.593 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 923364923 630897134 /nfs/dbraw/zinc/89/71/34/630897134.db2.gz AULCLTRSBMNFHQ-OUAUKWLOSA-N 2 1 198.310 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+](C)C[C@H](C)[NH3+] 923408217 630897711 /nfs/dbraw/zinc/89/77/11/630897711.db2.gz BJJBTOREVQATRU-VHSXEESVSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+](C)C[C@H](C)[NH3+] 923408217 630897713 /nfs/dbraw/zinc/89/77/13/630897713.db2.gz BJJBTOREVQATRU-VHSXEESVSA-N 2 1 186.299 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+](C)C1CC([NH3+])C1 923361252 630898041 /nfs/dbraw/zinc/89/80/41/630898041.db2.gz HKFJYRMFSADGHL-VQXHTEKXSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 923414409 630898118 /nfs/dbraw/zinc/89/81/18/630898118.db2.gz VCYJKVNETKHKQT-DCAQKATOSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 923414409 630898123 /nfs/dbraw/zinc/89/81/23/630898123.db2.gz VCYJKVNETKHKQT-DCAQKATOSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@H+]1C[C@H]([NH3+])C[C@H]1C 923414410 630898279 /nfs/dbraw/zinc/89/82/79/630898279.db2.gz VCYJKVNETKHKQT-MXWKQRLJSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@@H+]1C[C@H]([NH3+])C[C@H]1C 923414410 630898283 /nfs/dbraw/zinc/89/82/83/630898283.db2.gz VCYJKVNETKHKQT-MXWKQRLJSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@H](O)C[N@H+](C)C1CC([NH3+])C1 923361251 630898614 /nfs/dbraw/zinc/89/86/14/630898614.db2.gz HKFJYRMFSADGHL-ILDUYXDCSA-N 2 1 198.310 0.735 20 30 ACEDMP C=CCC[C@@H](O)C[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 923507295 630901427 /nfs/dbraw/zinc/90/14/27/630901427.db2.gz AULCLTRSBMNFHQ-GMTAPVOTSA-N 2 1 198.310 0.593 20 30 ACEDMP C=CCC[C@@H](O)C[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 923507295 630901433 /nfs/dbraw/zinc/90/14/33/630901433.db2.gz AULCLTRSBMNFHQ-GMTAPVOTSA-N 2 1 198.310 0.593 20 30 ACEDMP CNC(NCC[N@H+]1CC[C@H](C)C1)=[NH+]C 849004618 630957767 /nfs/dbraw/zinc/95/77/67/630957767.db2.gz RSELNQRNSBNRFB-VIFPVBQESA-N 2 1 198.314 0.123 20 30 ACEDMP CNC(NCC[N@H+]1CC[C@@H](C)C1)=[NH+]C 849004617 630959400 /nfs/dbraw/zinc/95/94/00/630959400.db2.gz RSELNQRNSBNRFB-SECBINFHSA-N 2 1 198.314 0.123 20 30 ACEDMP C=CC[N@H+]1C[C@H]2[C@H](N(C)C)[C@H]2C1 931279558 631121765 /nfs/dbraw/zinc/12/17/65/631121765.db2.gz LDSCTKJEEBYUJK-MYJAWHEDSA-N 2 1 166.268 0.664 20 30 ACEDMP CC#CC[N@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 931439978 631124919 /nfs/dbraw/zinc/12/49/19/631124919.db2.gz RKPXQKHWLHOCSY-NWDGAFQWSA-N 2 1 192.306 0.893 20 30 ACEDMP CC#CC[NH+]1C[C@@H]2CC[N@H+](C)C[C@@H]2C1 931439978 631124923 /nfs/dbraw/zinc/12/49/23/631124923.db2.gz RKPXQKHWLHOCSY-NWDGAFQWSA-N 2 1 192.306 0.893 20 30 ACEDMP CC#CC[NH+]1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 931439978 631124924 /nfs/dbraw/zinc/12/49/24/631124924.db2.gz RKPXQKHWLHOCSY-NWDGAFQWSA-N 2 1 192.306 0.893 20 30 ACEDMP C[C@@H]1CC(N=NC(N)=[NH2+])C[N@H+]1C1CC1 253182024 631166573 /nfs/dbraw/zinc/16/65/73/631166573.db2.gz FPNVUNRWJRWSDO-ZCFIWIBFSA-N 2 1 195.270 0.082 20 30 ACEDMP C[C@H]1CC(N=NC(N)=[NH2+])C[N@H+]1C1CC1 253182023 631166671 /nfs/dbraw/zinc/16/66/71/631166671.db2.gz FPNVUNRWJRWSDO-LURJTMIESA-N 2 1 195.270 0.082 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)[C@@H](C)O 328229362 1224302640 /nfs/dbraw/zinc/30/26/40/1224302640.db2.gz CKPZYKAZHDHBQB-WDEREUQCSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)[C@@H](C)O 328229362 1224302647 /nfs/dbraw/zinc/30/26/47/1224302647.db2.gz CKPZYKAZHDHBQB-WDEREUQCSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)[C@H](C)O 328229359 1224303090 /nfs/dbraw/zinc/30/30/90/1224303090.db2.gz CKPZYKAZHDHBQB-MNOVXSKESA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@H](C)[C@H](C)O 328229359 1224303097 /nfs/dbraw/zinc/30/30/97/1224303097.db2.gz CKPZYKAZHDHBQB-MNOVXSKESA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)[C@H](C)O 328229360 1224303391 /nfs/dbraw/zinc/30/33/91/1224303391.db2.gz CKPZYKAZHDHBQB-QWRGUYRKSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)[C@@H](C)O 328229358 1224303448 /nfs/dbraw/zinc/30/34/48/1224303448.db2.gz CKPZYKAZHDHBQB-GHMZBOCLSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)[C@H](C)O 328229360 1224303396 /nfs/dbraw/zinc/30/33/96/1224303396.db2.gz CKPZYKAZHDHBQB-QWRGUYRKSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@H](C)[C@@H](C)O 328229358 1224303456 /nfs/dbraw/zinc/30/34/56/1224303456.db2.gz CKPZYKAZHDHBQB-GHMZBOCLSA-N 2 1 198.310 0.300 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@@H](C)COC 382257776 1224322703 /nfs/dbraw/zinc/32/27/03/1224322703.db2.gz WLOIVFFABQCHAX-NSHDSACASA-N 2 1 198.310 0.566 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@@H](C)COC 382257776 1224322711 /nfs/dbraw/zinc/32/27/11/1224322711.db2.gz WLOIVFFABQCHAX-NSHDSACASA-N 2 1 198.310 0.566 20 30 ACEDMP C#CC[N@@H+](C)CCC[NH2+][C@H](C)COC 382257774 1224323556 /nfs/dbraw/zinc/32/35/56/1224323556.db2.gz WLOIVFFABQCHAX-LLVKDONJSA-N 2 1 198.310 0.566 20 30 ACEDMP C#CC[N@H+](C)CCC[NH2+][C@H](C)COC 382257774 1224323571 /nfs/dbraw/zinc/32/35/71/1224323571.db2.gz WLOIVFFABQCHAX-LLVKDONJSA-N 2 1 198.310 0.566 20 30 ACEDMP