smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCC[N@H+]1CC[C@H]1C(N)=O 757140869 582461979 /nfs/dbraw/zinc/46/19/79/582461979.db2.gz CQWFNIPWERZYQZ-ZETCQYMHSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CCC[N@@H+]1CC[C@H]1C(N)=O 757140869 582461980 /nfs/dbraw/zinc/46/19/80/582461980.db2.gz CQWFNIPWERZYQZ-ZETCQYMHSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CCC[N@H+]1CC[C@@H]1C(N)=O 757140867 582462005 /nfs/dbraw/zinc/46/20/05/582462005.db2.gz CQWFNIPWERZYQZ-SSDOTTSWSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CCC[N@@H+]1CC[C@@H]1C(N)=O 757140867 582462006 /nfs/dbraw/zinc/46/20/06/582462006.db2.gz CQWFNIPWERZYQZ-SSDOTTSWSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CCCC[N@@H+]1CC[C@H]1C(N)=O 757146526 582465156 /nfs/dbraw/zinc/46/51/56/582465156.db2.gz OGNKBAZQTSWOLZ-QMMMGPOBSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#CCCC[N@@H+]1CC[C@@H]1C(N)=O 757146520 582465402 /nfs/dbraw/zinc/46/54/02/582465402.db2.gz OGNKBAZQTSWOLZ-MRVPVSSYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C[C@@H]1OCC(N=NC2=[NH+]CCN2)[C@@H]1C 844602973 582473976 /nfs/dbraw/zinc/47/39/76/582473976.db2.gz VVLDWTHCQYECHX-RQJHMYQMSA-N 1 1 196.254 -0.054 10 30 ABEEMO CC#CCC[N@H+]1C[C@H](O)C[C@@H]1CO 306496289 582486617 /nfs/dbraw/zinc/48/66/17/582486617.db2.gz DIABHYLBECSHPK-NXEZZACHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C(CC)C[N@H+]1CC[C@](O)(C(N)=O)C1 393689562 582493237 /nfs/dbraw/zinc/49/32/37/582493237.db2.gz IUZRTXUOCAODJG-SNVBAGLBSA-N 1 1 198.266 -0.125 10 30 ABEEMO C=C1C[NH+](CCC(N)=O)C1 899899689 582564532 /nfs/dbraw/zinc/56/45/32/582564532.db2.gz AJZPYXQJOFRIGE-UHFFFAOYSA-N 1 1 140.186 -0.266 10 30 ABEEMO C=CCNC(=O)[C@]1(C)C[C@@H](O)C[N@@H+]1C 899922827 582567982 /nfs/dbraw/zinc/56/79/82/582567982.db2.gz ZSWAVCCWYRURIK-SCZZXKLOSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CCNC(=O)[C@]1(C)C[C@H](O)C[N@@H+]1C 899922829 582568016 /nfs/dbraw/zinc/56/80/16/582568016.db2.gz ZSWAVCCWYRURIK-WPRPVWTQSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CCNC(=O)[C@@]1(C)C[C@@H](O)C[N@@H+]1C 899922825 582568089 /nfs/dbraw/zinc/56/80/89/582568089.db2.gz ZSWAVCCWYRURIK-PSASIEDQSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CCNC(=O)[C@@]1(C)C[C@H](O)C[N@@H+]1C 899922828 582568116 /nfs/dbraw/zinc/56/81/16/582568116.db2.gz ZSWAVCCWYRURIK-WCBMZHEXSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@@H](O)C(=O)N1CC[N@H+](C)[C@H](C)C1 828773174 582666256 /nfs/dbraw/zinc/66/62/56/582666256.db2.gz BSCKLXBTQDBNJT-RKDXNWHRSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@@H](O)C(=O)N1CC[N@@H+](C)[C@H](C)C1 828773174 582666261 /nfs/dbraw/zinc/66/62/61/582666261.db2.gz BSCKLXBTQDBNJT-RKDXNWHRSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@H](O)C(=O)N1CC[N@H+](C)[C@@H](C)C1 828773173 582666439 /nfs/dbraw/zinc/66/64/39/582666439.db2.gz BSCKLXBTQDBNJT-IUCAKERBSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@H](O)C(=O)N1CC[N@@H+](C)[C@@H](C)C1 828773173 582666440 /nfs/dbraw/zinc/66/64/40/582666440.db2.gz BSCKLXBTQDBNJT-IUCAKERBSA-N 1 1 198.266 -0.304 10 30 ABEEMO C#C[C@@H]1COCC[N@H+]1C[C@@H](C)CO 839199253 582728552 /nfs/dbraw/zinc/72/85/52/582728552.db2.gz CZDGTEFMZWDWSE-NXEZZACHSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@@H]1COCC[N@@H+]1C[C@@H](C)CO 839199253 582728553 /nfs/dbraw/zinc/72/85/53/582728553.db2.gz CZDGTEFMZWDWSE-NXEZZACHSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@H]1COCC[N@H+]1C[C@H](C)CO 839199256 582728126 /nfs/dbraw/zinc/72/81/26/582728126.db2.gz CZDGTEFMZWDWSE-UWVGGRQHSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@H]1COCC[N@@H+]1C[C@H](C)CO 839199256 582728127 /nfs/dbraw/zinc/72/81/27/582728127.db2.gz CZDGTEFMZWDWSE-UWVGGRQHSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@@H]1COCC[N@H+]1C[C@H](C)CO 839199258 582728287 /nfs/dbraw/zinc/72/82/87/582728287.db2.gz CZDGTEFMZWDWSE-VHSXEESVSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@@H]1COCC[N@@H+]1C[C@H](C)CO 839199258 582728299 /nfs/dbraw/zinc/72/82/99/582728299.db2.gz CZDGTEFMZWDWSE-VHSXEESVSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@H]1COCC[N@H+]1C[C@@H](C)CO 839199259 582728447 /nfs/dbraw/zinc/72/84/47/582728447.db2.gz CZDGTEFMZWDWSE-ZJUUUORDSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#C[C@H]1COCC[N@@H+]1C[C@@H](C)CO 839199259 582728449 /nfs/dbraw/zinc/72/84/49/582728449.db2.gz CZDGTEFMZWDWSE-ZJUUUORDSA-N 1 1 183.251 -0.051 10 30 ABEEMO C#CC[N@H+](CC#CC)C[C@H](O)COC 743854619 582737960 /nfs/dbraw/zinc/73/79/60/582737960.db2.gz FUGSPXUMXAEELZ-NSHDSACASA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CC[N@@H+](CC#CC)C[C@H](O)COC 743854619 582737962 /nfs/dbraw/zinc/73/79/62/582737962.db2.gz FUGSPXUMXAEELZ-NSHDSACASA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CC[N@H+](CC#CC)C[C@@H](O)COC 743854618 582738518 /nfs/dbraw/zinc/73/85/18/582738518.db2.gz FUGSPXUMXAEELZ-LLVKDONJSA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CC[N@@H+](CC#CC)C[C@@H](O)COC 743854618 582738522 /nfs/dbraw/zinc/73/85/22/582738522.db2.gz FUGSPXUMXAEELZ-LLVKDONJSA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CCCNC(=O)[C@H]1C[N@H+](C)CCO1 746259952 582746114 /nfs/dbraw/zinc/74/61/14/582746114.db2.gz MEFRXIILPSQWJT-SECBINFHSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CCCNC(=O)[C@H]1C[N@@H+](C)CCO1 746259952 582746117 /nfs/dbraw/zinc/74/61/17/582746117.db2.gz MEFRXIILPSQWJT-SECBINFHSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CCCNC(=O)[C@@H]1C[N@H+](C)CCO1 746259973 582746255 /nfs/dbraw/zinc/74/62/55/582746255.db2.gz MEFRXIILPSQWJT-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CCCNC(=O)[C@@H]1C[N@@H+](C)CCO1 746259973 582746256 /nfs/dbraw/zinc/74/62/56/582746256.db2.gz MEFRXIILPSQWJT-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H](O)COCC 752076653 582767658 /nfs/dbraw/zinc/76/76/58/582767658.db2.gz NLYPLJDRPVMDTH-NSHDSACASA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H](O)COCC 752076651 582768034 /nfs/dbraw/zinc/76/80/34/582768034.db2.gz NLYPLJDRPVMDTH-LLVKDONJSA-N 1 1 195.262 -0.048 10 30 ABEEMO C#CC[NH+](CC#C)CCn1cncn1 752302731 582769299 /nfs/dbraw/zinc/76/92/99/582769299.db2.gz QOXWGVMFQIRMLN-UHFFFAOYSA-N 1 1 188.234 -0.154 10 30 ABEEMO C#CCC[NH+]1CCN(C(=O)C#C)CC1 753997217 582778009 /nfs/dbraw/zinc/77/80/09/582778009.db2.gz AGPRCBJTTDFVMH-UHFFFAOYSA-N 1 1 190.246 -0.213 10 30 ABEEMO C#CC[NH+](CC#C)CC1(CO)COC1 756880797 582792978 /nfs/dbraw/zinc/79/29/78/582792978.db2.gz COGSEKNGAQHIDQ-UHFFFAOYSA-N 1 1 193.246 -0.436 10 30 ABEEMO C[C@H]1CC(=NNCC(N)=O)CC[N@H+]1C 758896315 582800702 /nfs/dbraw/zinc/80/07/02/582800702.db2.gz IAXIXJVWOZRLST-ZETCQYMHSA-N 1 1 198.270 -0.469 10 30 ABEEMO NC(=O)CNN=C1CC[N@H+]2CCC[C@H]12 758891795 582800938 /nfs/dbraw/zinc/80/09/38/582800938.db2.gz CHKCVTHCQAXRNK-MRVPVSSYSA-N 1 1 196.254 -0.715 10 30 ABEEMO NC(=O)CNN=C1CC[N@H+]2CCC[C@@H]12 758891801 582800964 /nfs/dbraw/zinc/80/09/64/582800964.db2.gz CHKCVTHCQAXRNK-QMMMGPOBSA-N 1 1 196.254 -0.715 10 30 ABEEMO C[C@@H]1CC(=NNCC(N)=O)CC[N@H+]1C 758896314 582800996 /nfs/dbraw/zinc/80/09/96/582800996.db2.gz IAXIXJVWOZRLST-SSDOTTSWSA-N 1 1 198.270 -0.469 10 30 ABEEMO C[N@H+]1CCCC(=NNCC(N)=O)CC1 758892758 582801051 /nfs/dbraw/zinc/80/10/51/582801051.db2.gz NCHISJWTAXGCID-UHFFFAOYSA-N 1 1 198.270 -0.467 10 30 ABEEMO C#CC[N@@H+](C)[C@H]1CCNC1=O 759436251 582802661 /nfs/dbraw/zinc/80/26/61/582802661.db2.gz HKNJJYMGVYCNGO-ZETCQYMHSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CC[N@H+](C)[C@H]1CCNC1=O 759436251 582802663 /nfs/dbraw/zinc/80/26/63/582802663.db2.gz HKNJJYMGVYCNGO-ZETCQYMHSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CC[N@@H+](C)[C@@H]1CCNC1=O 759436233 582803115 /nfs/dbraw/zinc/80/31/15/582803115.db2.gz HKNJJYMGVYCNGO-SSDOTTSWSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CC[N@H+](C)[C@@H]1CCNC1=O 759436233 582803117 /nfs/dbraw/zinc/80/31/17/582803117.db2.gz HKNJJYMGVYCNGO-SSDOTTSWSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CCOCC[N@@H+](C)CCNC(C)=O 761107068 582811181 /nfs/dbraw/zinc/81/11/81/582811181.db2.gz CYMNSYXIDVFTHW-UHFFFAOYSA-N 1 1 198.266 -0.296 10 30 ABEEMO C#CCOCC[N@H+](C)[C@H]1CCNC1=O 761115320 582811259 /nfs/dbraw/zinc/81/12/59/582811259.db2.gz RDARXVDHWXHFTL-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CCOCC[N@H+](C)[C@@H]1CCNC1=O 761115318 582811399 /nfs/dbraw/zinc/81/13/99/582811399.db2.gz RDARXVDHWXHFTL-SECBINFHSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC(=O)N1CC[N@H+](CCO)[C@@H](C)C1 779311598 582872913 /nfs/dbraw/zinc/87/29/13/582872913.db2.gz SSXMBCTUUYZIKK-VIFPVBQESA-N 1 1 196.250 -0.855 10 30 ABEEMO C#CC(=O)N1CC[N@@H+](CCO)[C@@H](C)C1 779311598 582872914 /nfs/dbraw/zinc/87/29/14/582872914.db2.gz SSXMBCTUUYZIKK-VIFPVBQESA-N 1 1 196.250 -0.855 10 30 ABEEMO C#CC(=O)N1CC[N@H+](CCO)[C@H](C)C1 779311597 582873063 /nfs/dbraw/zinc/87/30/63/582873063.db2.gz SSXMBCTUUYZIKK-SECBINFHSA-N 1 1 196.250 -0.855 10 30 ABEEMO C#CC(=O)N1CC[N@@H+](CCO)[C@H](C)C1 779311597 582873065 /nfs/dbraw/zinc/87/30/65/582873065.db2.gz SSXMBCTUUYZIKK-SECBINFHSA-N 1 1 196.250 -0.855 10 30 ABEEMO C#CC(=O)NCC[N@H+]1CCCOCC1 783848136 582889127 /nfs/dbraw/zinc/88/91/27/582889127.db2.gz GOIZLOUSKOCPIG-UHFFFAOYSA-N 1 1 196.250 -0.542 10 30 ABEEMO C#CC(C)(C)[N@H+](C)CC(=O)NC(N)=O 787997917 582901800 /nfs/dbraw/zinc/90/18/00/582901800.db2.gz FCOCZLCVTXZMRX-UHFFFAOYSA-N 1 1 197.238 -0.475 10 30 ABEEMO C#CC(C)(C)[N@@H+](C)CC(=O)NC(N)=O 787997917 582901803 /nfs/dbraw/zinc/90/18/03/582901803.db2.gz FCOCZLCVTXZMRX-UHFFFAOYSA-N 1 1 197.238 -0.475 10 30 ABEEMO [NH3+][C@H](CS)c1nc(N2CC2)no1 757120803 582942086 /nfs/dbraw/zinc/94/20/86/582942086.db2.gz JGHHXWDLEWVCCH-SCSAIBSYSA-N 1 1 186.240 -0.181 10 30 ABEEMO C#C[C@H](C)[N@H+](C)C[C@@](C)(O)C(=O)OC 808754121 582959774 /nfs/dbraw/zinc/95/97/74/582959774.db2.gz FNTMTFPVSAHVIR-WCBMZHEXSA-N 1 1 199.250 -0.136 10 30 ABEEMO C#C[C@@H](C)[N@H+](C)C[C@@](C)(O)C(=O)OC 808754115 582959934 /nfs/dbraw/zinc/95/99/34/582959934.db2.gz FNTMTFPVSAHVIR-PSASIEDQSA-N 1 1 199.250 -0.136 10 30 ABEEMO C#C[C@H](C)[N@H+](C)C[C@](C)(O)C(=O)OC 808754122 582959993 /nfs/dbraw/zinc/95/99/93/582959993.db2.gz FNTMTFPVSAHVIR-WPRPVWTQSA-N 1 1 199.250 -0.136 10 30 ABEEMO C#C[C@@H](C)[N@H+](C)C[C@](C)(O)C(=O)OC 808754120 582960197 /nfs/dbraw/zinc/96/01/97/582960197.db2.gz FNTMTFPVSAHVIR-SCZZXKLOSA-N 1 1 199.250 -0.136 10 30 ABEEMO CON=CC(=O)N[C@H]1CCC[N@@H+](C)C1 809620750 582960775 /nfs/dbraw/zinc/96/07/75/582960775.db2.gz NQVYIXAANXBYHX-QMMMGPOBSA-N 1 1 199.254 -0.171 10 30 ABEEMO CON=CC(=O)N[C@@H]1CCC[N@@H+](C)C1 809620748 582961432 /nfs/dbraw/zinc/96/14/32/582961432.db2.gz NQVYIXAANXBYHX-MRVPVSSYSA-N 1 1 199.254 -0.171 10 30 ABEEMO CON=CC(=O)NC[C@@H]1CCC[N@H+]1C 809627643 582962311 /nfs/dbraw/zinc/96/23/11/582962311.db2.gz YTENJGJADNVFPM-QMMMGPOBSA-N 1 1 199.254 -0.171 10 30 ABEEMO C#CCNC(=O)CC[N@H+](C)[C@@H](C)CO 815076637 582982477 /nfs/dbraw/zinc/98/24/77/582982477.db2.gz VGTGPJKALPDXCG-VIFPVBQESA-N 1 1 198.266 -0.562 10 30 ABEEMO C#CC(=O)N1CC[C@@H]2C[N@H+](C)C[C@H]21 816948658 582990846 /nfs/dbraw/zinc/99/08/46/582990846.db2.gz CDQWHCNKNWMGPZ-RKDXNWHRSA-N 1 1 178.235 -0.218 10 30 ABEEMO C#CC(=O)N1CC[C@H]2C[N@H+](C)C[C@@H]21 816948657 582990575 /nfs/dbraw/zinc/99/05/75/582990575.db2.gz CDQWHCNKNWMGPZ-IUCAKERBSA-N 1 1 178.235 -0.218 10 30 ABEEMO C#CC(=O)N1CC[C@@H]2C[N@H+](C)C[C@@H]21 816948655 582990731 /nfs/dbraw/zinc/99/07/31/582990731.db2.gz CDQWHCNKNWMGPZ-BDAKNGLRSA-N 1 1 178.235 -0.218 10 30 ABEEMO C#CC(=O)N1CC[C@H]2C[N@H+](C)C[C@H]21 816948656 582990934 /nfs/dbraw/zinc/99/09/34/582990934.db2.gz CDQWHCNKNWMGPZ-DTWKUNHWSA-N 1 1 178.235 -0.218 10 30 ABEEMO C=C[C@H](O)C(=O)N1CC[N@H+](C)[C@H](C)C1 828773171 583060755 /nfs/dbraw/zinc/06/07/55/583060755.db2.gz BSCKLXBTQDBNJT-BDAKNGLRSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@H](O)C(=O)N1CC[N@@H+](C)[C@H](C)C1 828773171 583060758 /nfs/dbraw/zinc/06/07/58/583060758.db2.gz BSCKLXBTQDBNJT-BDAKNGLRSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@@H](O)C(=O)N1CC[N@H+](C)[C@@H](C)C1 828773172 583061164 /nfs/dbraw/zinc/06/11/64/583061164.db2.gz BSCKLXBTQDBNJT-DTWKUNHWSA-N 1 1 198.266 -0.304 10 30 ABEEMO C=C[C@@H](O)C(=O)N1CC[N@@H+](C)[C@@H](C)C1 828773172 583061167 /nfs/dbraw/zinc/06/11/67/583061167.db2.gz BSCKLXBTQDBNJT-DTWKUNHWSA-N 1 1 198.266 -0.304 10 30 ABEEMO C#CC[N@H+](C)C[C@@](C)(O)C(C)=O 829159430 583061729 /nfs/dbraw/zinc/06/17/29/583061729.db2.gz RDIJAAOBYVDPRU-SECBINFHSA-N 1 1 169.224 -0.109 10 30 ABEEMO C#CC[N@H+](C)C[C@](C)(O)C(C)=O 829159431 583062397 /nfs/dbraw/zinc/06/23/97/583062397.db2.gz RDIJAAOBYVDPRU-VIFPVBQESA-N 1 1 169.224 -0.109 10 30 ABEEMO CC1(C)COCC1N=NC1=[NH+]CCN1 841658636 583117754 /nfs/dbraw/zinc/11/77/54/583117754.db2.gz CCVPJBLFSUXYOD-UHFFFAOYSA-N 1 1 196.254 -0.052 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H]1CCC(=O)N1 844301812 583140383 /nfs/dbraw/zinc/14/03/83/583140383.db2.gz ZJWIAQJOLCWVNB-JTQLQIEISA-N 1 1 190.246 -0.167 10 30 ABEEMO C#CC[N@@H+]1C[C@H](O)C[C@H]1COC 844393184 583140521 /nfs/dbraw/zinc/14/05/21/583140521.db2.gz IVPCSQCAFVGDNL-DTWKUNHWSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CC[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O 844431873 583141353 /nfs/dbraw/zinc/14/13/53/583141353.db2.gz YDNKIJRFEGMHIW-LAEOZQHASA-N 1 1 169.249 -0.175 10 30 ABEEMO C#CC[N@@H+]1C[C@@H]2C[C@H]1C[S@@]2=O 844431873 583141355 /nfs/dbraw/zinc/14/13/55/583141355.db2.gz YDNKIJRFEGMHIW-LAEOZQHASA-N 1 1 169.249 -0.175 10 30 ABEEMO C#CC[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O 844431874 583141774 /nfs/dbraw/zinc/14/17/74/583141774.db2.gz YDNKIJRFEGMHIW-DKCNOQQISA-N 1 1 169.249 -0.175 10 30 ABEEMO C#CC[N@@H+]1C[C@@H]2C[C@H]1C[S@]2=O 844431874 583141775 /nfs/dbraw/zinc/14/17/75/583141775.db2.gz YDNKIJRFEGMHIW-DKCNOQQISA-N 1 1 169.249 -0.175 10 30 ABEEMO C[C@@H]1OCC(N=NC2=[NH+]CCN2)[C@H]1C 844602785 583144151 /nfs/dbraw/zinc/14/41/51/583144151.db2.gz VVLDWTHCQYECHX-BQBZGAKWSA-N 1 1 196.254 -0.054 10 30 ABEEMO C[C@H]1C(N=NC2=[NH+]CCN2)CO[C@@H]1C 844602972 583144288 /nfs/dbraw/zinc/14/42/88/583144288.db2.gz VVLDWTHCQYECHX-RNFRBKRXSA-N 1 1 196.254 -0.054 10 30 ABEEMO C[C@H]1OCC(N=NC2=[NH+]CCN2)[C@H]1C 844602971 583144332 /nfs/dbraw/zinc/14/43/32/583144332.db2.gz VVLDWTHCQYECHX-NKWVEPMBSA-N 1 1 196.254 -0.054 10 30 ABEEMO C#C[C@@H]1CCC[N@H+](CC(N)=O)C1 847024956 583161414 /nfs/dbraw/zinc/16/14/14/583161414.db2.gz AODKZHWDPKKRHS-MRVPVSSYSA-N 1 1 166.224 -0.183 10 30 ABEEMO C#C[C@H]1CCC[N@H+](CC(N)=O)C1 847024958 583161700 /nfs/dbraw/zinc/16/17/00/583161700.db2.gz AODKZHWDPKKRHS-QMMMGPOBSA-N 1 1 166.224 -0.183 10 30 ABEEMO C#CCOCC[N@@H+](CC)CCO 851750586 583193202 /nfs/dbraw/zinc/19/32/02/583193202.db2.gz CYFPIUSGOJSEPG-UHFFFAOYSA-N 1 1 171.240 -0.050 10 30 ABEEMO C#CCOCC[N@@H+]1CC[C@H](O)C1 851750349 583193398 /nfs/dbraw/zinc/19/33/98/583193398.db2.gz AJFYPMWVCBAHEL-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CCOCC[N@H+]1CCNC(=O)CC1 851751855 583193584 /nfs/dbraw/zinc/19/35/84/583193584.db2.gz UEECLVHLRJAUQN-UHFFFAOYSA-N 1 1 196.250 -0.542 10 30 ABEEMO C#CCOCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 851796135 583194961 /nfs/dbraw/zinc/19/49/61/583194961.db2.gz VHXBNAKUOODATF-AOOOYVTPSA-N 1 1 199.250 -0.936 10 30 ABEEMO C#CCOCC[N@H+](C)[C@@H](C)CO 851866627 583197477 /nfs/dbraw/zinc/19/74/77/583197477.db2.gz PRGTVPWWLSMTEU-VIFPVBQESA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CCOCC[N@@H+]1C[C@H](O)C[C@@H]1CO 851879572 583198855 /nfs/dbraw/zinc/19/88/55/583198855.db2.gz KXTVXIKZQHIOMK-NXEZZACHSA-N 1 1 199.250 -0.936 10 30 ABEEMO C#CCOCC[N@@H+]1C[C@H]2C[C@@]2(CO)C1 851967523 583201126 /nfs/dbraw/zinc/20/11/26/583201126.db2.gz CAJFVRDSOUPHOO-MNOVXSKESA-N 1 1 195.262 -0.050 10 30 ABEEMO C#CCOCC[N@@H+]1C[C@@H]2C[C@]2(CO)C1 851967525 583201478 /nfs/dbraw/zinc/20/14/78/583201478.db2.gz CAJFVRDSOUPHOO-WDEREUQCSA-N 1 1 195.262 -0.050 10 30 ABEEMO C#CCOCC[N@@H+]1CCOC[C@@H](O)C1 852113413 583205154 /nfs/dbraw/zinc/20/51/54/583205154.db2.gz YYWCHNFZWPNLCG-JTQLQIEISA-N 1 1 199.250 -0.671 10 30 ABEEMO C#CCOCC[N@@H+]1CCOC[C@H](O)C1 852113414 583205385 /nfs/dbraw/zinc/20/53/85/583205385.db2.gz YYWCHNFZWPNLCG-SNVBAGLBSA-N 1 1 199.250 -0.671 10 30 ABEEMO C#CC[N@H+](C)C[C@@H]1COCCO1 852494854 583207724 /nfs/dbraw/zinc/20/77/24/583207724.db2.gz FZQGHEMYIHERKD-SECBINFHSA-N 1 1 169.224 -0.033 10 30 ABEEMO C#CC[N@H+](C)C[C@H]1COCCO1 852494856 583207755 /nfs/dbraw/zinc/20/77/55/583207755.db2.gz FZQGHEMYIHERKD-VIFPVBQESA-N 1 1 169.224 -0.033 10 30 ABEEMO C#C[C@@H](CO)NC(=O)C[N@H+](C)C(C)C 854769168 583239583 /nfs/dbraw/zinc/23/95/83/583239583.db2.gz HJGPHAXIKSDCEP-VIFPVBQESA-N 1 1 198.266 -0.563 10 30 ABEEMO C#C[C@H](CO)NC(=O)C[N@H+](C)C(C)C 854769167 583240203 /nfs/dbraw/zinc/24/02/03/583240203.db2.gz HJGPHAXIKSDCEP-SECBINFHSA-N 1 1 198.266 -0.563 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@@H]1CCC[N@@H+]1C 854770422 583240231 /nfs/dbraw/zinc/24/02/31/583240231.db2.gz HLXOQBFNGDINJJ-IUCAKERBSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@H]1CCC[N@@H+]1C 854770421 583240292 /nfs/dbraw/zinc/24/02/92/583240292.db2.gz HLXOQBFNGDINJJ-DTWKUNHWSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)C[N@H+](C)CCC 854767897 583240362 /nfs/dbraw/zinc/24/03/62/583240362.db2.gz GIFWTLFAZUFUIS-VIFPVBQESA-N 1 1 198.266 -0.562 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@H]1CCC[N@@H+]1C 854770423 583240477 /nfs/dbraw/zinc/24/04/77/583240477.db2.gz HLXOQBFNGDINJJ-RKDXNWHRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@H](CO)NC(=O)C[N@H+](C)CCC 854767896 583240532 /nfs/dbraw/zinc/24/05/32/583240532.db2.gz GIFWTLFAZUFUIS-SECBINFHSA-N 1 1 198.266 -0.562 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@@H]1CCC[N@@H+]1C 854770420 583240707 /nfs/dbraw/zinc/24/07/07/583240707.db2.gz HLXOQBFNGDINJJ-BDAKNGLRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#CCNC(=O)Cn1c[nH+]cc1C 858157517 583268126 /nfs/dbraw/zinc/26/81/26/583268126.db2.gz YIOUAXOWQPPRBR-UHFFFAOYSA-N 1 1 177.207 -0.059 10 30 ABEEMO C#CC[N@H+](C)CCc1cn(C)nn1 859275455 583278279 /nfs/dbraw/zinc/27/82/79/583278279.db2.gz LKPDKRIKXKUMAG-UHFFFAOYSA-N 1 1 178.239 -0.077 10 30 ABEEMO C#CCC[N@@H+]1CCO[C@@H](CC(N)=O)C1 860011486 583283022 /nfs/dbraw/zinc/28/30/22/583283022.db2.gz FLWXPKKNUXRNKS-VIFPVBQESA-N 1 1 196.250 -0.414 10 30 ABEEMO C#CCC[N@H+]1CCO[C@@H](CC(N)=O)C1 860011486 583283025 /nfs/dbraw/zinc/28/30/25/583283025.db2.gz FLWXPKKNUXRNKS-VIFPVBQESA-N 1 1 196.250 -0.414 10 30 ABEEMO C#CC[N@@H+]1C[C@H]2COC(=O)[C@H]2C1 860157008 583283448 /nfs/dbraw/zinc/28/34/48/583283448.db2.gz KBEDVYPHJNCCIU-YUMQZZPRSA-N 1 1 165.192 -0.276 10 30 ABEEMO C#CCC[N@@H+]1CCO[C@H](CC(N)=O)C1 860011485 583283483 /nfs/dbraw/zinc/28/34/83/583283483.db2.gz FLWXPKKNUXRNKS-SECBINFHSA-N 1 1 196.250 -0.414 10 30 ABEEMO C#CCC[N@H+]1CCO[C@H](CC(N)=O)C1 860011485 583283486 /nfs/dbraw/zinc/28/34/86/583283486.db2.gz FLWXPKKNUXRNKS-SECBINFHSA-N 1 1 196.250 -0.414 10 30 ABEEMO C=C(CO)C(=O)NC[C@@H]1CCC[N@@H+]1C 863503956 583311299 /nfs/dbraw/zinc/31/12/99/583311299.db2.gz VJBGIUHBICMBQP-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO C#CC[N@H+](CCO)CCOC 122654369 583341795 /nfs/dbraw/zinc/34/17/95/583341795.db2.gz CZLDSYMHVAFOMK-UHFFFAOYSA-N 1 1 157.213 -0.440 10 30 ABEEMO C#CC[N@@H+]1CCN2C(=O)CC[C@@H]2C1 123516620 583351160 /nfs/dbraw/zinc/35/11/60/583351160.db2.gz IBIJANJOSJXRQC-SECBINFHSA-N 1 1 178.235 -0.074 10 30 ABEEMO C#CC[N@H+]1CCN2C(=O)CC[C@@H]2C1 123516620 583351162 /nfs/dbraw/zinc/35/11/62/583351162.db2.gz IBIJANJOSJXRQC-SECBINFHSA-N 1 1 178.235 -0.074 10 30 ABEEMO C#CC[N@@H+](CC)CCc1nnnn1C 878166874 583406885 /nfs/dbraw/zinc/40/68/85/583406885.db2.gz IKRNNDXVHZPVMX-UHFFFAOYSA-N 1 1 193.254 -0.292 10 30 ABEEMO C#CC[N@@H+](CC)CCn1cnnn1 878167866 583407444 /nfs/dbraw/zinc/40/74/44/583407444.db2.gz ZVQUFVPYGJLWNB-UHFFFAOYSA-N 1 1 179.227 -0.372 10 30 ABEEMO C=CC[N@@H+](C)CCn1cnnn1 878461113 583410345 /nfs/dbraw/zinc/41/03/45/583410345.db2.gz HQUGHQHCXLJWSC-UHFFFAOYSA-N 1 1 167.216 -0.209 10 30 ABEEMO C=CC[N@H+](C)CCc1nnnn1C 878462247 583410392 /nfs/dbraw/zinc/41/03/92/583410392.db2.gz SMRNMKZIWOBNHE-UHFFFAOYSA-N 1 1 181.243 -0.130 10 30 ABEEMO C#CC[N@@H+](CCn1cnnn1)C1CC1 878434980 583411061 /nfs/dbraw/zinc/41/10/61/583411061.db2.gz XWHPAXPTEOVYAQ-UHFFFAOYSA-N 1 1 191.238 -0.229 10 30 ABEEMO C#CC[N@@H+](C)CCn1cnnn1 878501693 583411799 /nfs/dbraw/zinc/41/17/99/583411799.db2.gz SDSYINMUMYUOSE-UHFFFAOYSA-N 1 1 165.200 -0.762 10 30 ABEEMO C#C[C@@H](C)[N@@H+](C)CCc1nnnn1C 878517473 583411816 /nfs/dbraw/zinc/41/18/16/583411816.db2.gz SABDEAUAGMTTEW-MRVPVSSYSA-N 1 1 193.254 -0.294 10 30 ABEEMO C#CC[N@H+](C)CCc1nnnn1C 878500680 583411906 /nfs/dbraw/zinc/41/19/06/583411906.db2.gz HWXPQXDYBLCJCS-UHFFFAOYSA-N 1 1 179.227 -0.682 10 30 ABEEMO C#C[C@@H](C)[N@@H+](C)CCn1cnnn1 878516402 583412160 /nfs/dbraw/zinc/41/21/60/583412160.db2.gz FEFHFVDIKTYZLR-MRVPVSSYSA-N 1 1 179.227 -0.373 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)CCc1nnnn1C 878517476 583412170 /nfs/dbraw/zinc/41/21/70/583412170.db2.gz SABDEAUAGMTTEW-QMMMGPOBSA-N 1 1 193.254 -0.294 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)CCn1cnnn1 878516403 583412286 /nfs/dbraw/zinc/41/22/86/583412286.db2.gz FEFHFVDIKTYZLR-QMMMGPOBSA-N 1 1 179.227 -0.373 10 30 ABEEMO CC#CC[N@@H+](C)CCc1nnnn1C 878656287 583412786 /nfs/dbraw/zinc/41/27/86/583412786.db2.gz LHRZSMNOYMVJKV-UHFFFAOYSA-N 1 1 193.254 -0.292 10 30 ABEEMO C#CC[N@H+]1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1 879531549 583420194 /nfs/dbraw/zinc/42/01/94/583420194.db2.gz HOXVPGCBVNINMF-OCAPTIKFSA-N 1 1 192.218 -0.834 10 30 ABEEMO C#CCOCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 879608529 583422128 /nfs/dbraw/zinc/42/21/28/583422128.db2.gz IUBOTTJBOJWIJC-ZJUUUORDSA-N 1 1 199.250 -0.936 10 30 ABEEMO C=C(C)[C@H](CO)[N@@H+]1CCCNC(=O)C1 880140631 583425889 /nfs/dbraw/zinc/42/58/89/583425889.db2.gz LCRLIUXBRBNCBW-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1CCCNC(=O)C1 880140631 583425891 /nfs/dbraw/zinc/42/58/91/583425891.db2.gz LCRLIUXBRBNCBW-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO C#CCN1C[C@@H]2CCC[N@@H+]2C[C@@H]1CO 880070497 583425982 /nfs/dbraw/zinc/42/59/82/583425982.db2.gz HBIXCIIERFFIIU-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C=C(C)[C@@H](CO)[N@@H+]1CCCNC(=O)C1 880140627 583426115 /nfs/dbraw/zinc/42/61/15/583426115.db2.gz LCRLIUXBRBNCBW-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+]1CCCNC(=O)C1 880140627 583426117 /nfs/dbraw/zinc/42/61/17/583426117.db2.gz LCRLIUXBRBNCBW-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO C=CC[N@@H+]1CCC(=O)NCC12COC2 880398352 583430193 /nfs/dbraw/zinc/43/01/93/583430193.db2.gz FGCPTCDJKDUUCI-UHFFFAOYSA-N 1 1 196.250 -0.237 10 30 ABEEMO C=CC[N@H+]1CCC(=O)NCC12COC2 880398352 583430195 /nfs/dbraw/zinc/43/01/95/583430195.db2.gz FGCPTCDJKDUUCI-UHFFFAOYSA-N 1 1 196.250 -0.237 10 30 ABEEMO C#CCOCC[N@@H+]1C[C@H]2C[C@@]2(O)C1 880421016 583431602 /nfs/dbraw/zinc/43/16/02/583431602.db2.gz UUEVFTSGJGXNFW-NXEZZACHSA-N 1 1 181.235 -0.297 10 30 ABEEMO C#CCOCC[N@@H+]1C[C@@H]2C[C@]2(O)C1 880421017 583431855 /nfs/dbraw/zinc/43/18/55/583431855.db2.gz UUEVFTSGJGXNFW-UWVGGRQHSA-N 1 1 181.235 -0.297 10 30 ABEEMO C=CCNC(=O)C[N@H+]1CC=C[C@H]1CO 880485336 583434534 /nfs/dbraw/zinc/43/45/34/583434534.db2.gz FKIPDKAEFUDFRC-VIFPVBQESA-N 1 1 196.250 -0.479 10 30 ABEEMO C=CCNC(=O)C[N@@H+]1CC=C[C@H]1CO 880485336 583434538 /nfs/dbraw/zinc/43/45/38/583434538.db2.gz FKIPDKAEFUDFRC-VIFPVBQESA-N 1 1 196.250 -0.479 10 30 ABEEMO C=CCNC(=O)C[N@H+]1CC=C[C@@H]1CO 880485335 583434627 /nfs/dbraw/zinc/43/46/27/583434627.db2.gz FKIPDKAEFUDFRC-SECBINFHSA-N 1 1 196.250 -0.479 10 30 ABEEMO C=CCNC(=O)C[N@@H+]1CC=C[C@@H]1CO 880485335 583434629 /nfs/dbraw/zinc/43/46/29/583434629.db2.gz FKIPDKAEFUDFRC-SECBINFHSA-N 1 1 196.250 -0.479 10 30 ABEEMO COCC#CC[N@H+]1CC=C[C@@H]1CO 880489788 583435108 /nfs/dbraw/zinc/43/51/08/583435108.db2.gz YIJGCEXNXUHMHL-SNVBAGLBSA-N 1 1 181.235 -0.131 10 30 ABEEMO COCC#CC[N@H+]1CC=C[C@H]1CO 880489785 583435821 /nfs/dbraw/zinc/43/58/21/583435821.db2.gz YIJGCEXNXUHMHL-JTQLQIEISA-N 1 1 181.235 -0.131 10 30 ABEEMO C#CCOCC[N@@H+]1CC=C[C@H]1CO 880493568 583436340 /nfs/dbraw/zinc/43/63/40/583436340.db2.gz CVLVBAWICQITAA-JTQLQIEISA-N 1 1 181.235 -0.131 10 30 ABEEMO C=CC[N@@H+]1CC[C@](O)(C(=O)OC)C1 880558237 583436745 /nfs/dbraw/zinc/43/67/45/583436745.db2.gz MYZNOVBZWMKNKS-SECBINFHSA-N 1 1 185.223 -0.218 10 30 ABEEMO C#CCOCC[N@@H+]1CC=C[C@@H]1CO 880493569 583436999 /nfs/dbraw/zinc/43/69/99/583436999.db2.gz CVLVBAWICQITAA-SNVBAGLBSA-N 1 1 181.235 -0.131 10 30 ABEEMO C=CC[N@@H+]1CC[C@@](O)(C(=O)OC)C1 880558238 583437222 /nfs/dbraw/zinc/43/72/22/583437222.db2.gz MYZNOVBZWMKNKS-VIFPVBQESA-N 1 1 185.223 -0.218 10 30 ABEEMO C#CC[N@@H+]1CC[C@@](O)(C(=O)OC)C1 880560289 583437682 /nfs/dbraw/zinc/43/76/82/583437682.db2.gz WQTZOIZMBUPGMQ-VIFPVBQESA-N 1 1 183.207 -0.771 10 30 ABEEMO C#CCC[N@@H+]1CC[C@](O)(C(=O)OC)C1 880564497 583437714 /nfs/dbraw/zinc/43/77/14/583437714.db2.gz OBNDOLYHGUQPJZ-SNVBAGLBSA-N 1 1 197.234 -0.381 10 30 ABEEMO C#CCC[N@@H+]1CC[C@@](O)(C(=O)OC)C1 880564496 583438001 /nfs/dbraw/zinc/43/80/01/583438001.db2.gz OBNDOLYHGUQPJZ-JTQLQIEISA-N 1 1 197.234 -0.381 10 30 ABEEMO CC#CC[N@@H+]1CC[C@@](O)(C(=O)OC)C1 880561259 583438057 /nfs/dbraw/zinc/43/80/57/583438057.db2.gz DETAMZJEUXVTEV-JTQLQIEISA-N 1 1 197.234 -0.381 10 30 ABEEMO CC#CC[N@@H+]1CC[C@](O)(C(=O)OC)C1 880561287 583438131 /nfs/dbraw/zinc/43/81/31/583438131.db2.gz DETAMZJEUXVTEV-SNVBAGLBSA-N 1 1 197.234 -0.381 10 30 ABEEMO C#CC[N@@H+]1CC[C@](O)(C(=O)OC)C1 880560288 583438252 /nfs/dbraw/zinc/43/82/52/583438252.db2.gz WQTZOIZMBUPGMQ-SECBINFHSA-N 1 1 183.207 -0.771 10 30 ABEEMO C#CC[C@@H]1CC[N@H+](CC(N)=O)C1 886354115 583498017 /nfs/dbraw/zinc/49/80/17/583498017.db2.gz WHNLXGOKDWIDDJ-MRVPVSSYSA-N 1 1 166.224 -0.183 10 30 ABEEMO C#CC[C@H]1CC[N@H+](CC(N)=O)C1 886354116 583498149 /nfs/dbraw/zinc/49/81/49/583498149.db2.gz WHNLXGOKDWIDDJ-QMMMGPOBSA-N 1 1 166.224 -0.183 10 30 ABEEMO C=CCNC(=O)C[N@@H+](C)CCCO 300824412 490103764 /nfs/dbraw/zinc/10/37/64/490103764.db2.gz NJOZAGYIKZZZGZ-UHFFFAOYSA-N 1 1 186.255 -0.397 10 30 ABEEMO C=CCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405367205 490149146 /nfs/dbraw/zinc/14/91/46/490149146.db2.gz XENAJFPESJEJAJ-VHSXEESVSA-N 1 1 182.267 -0.077 10 30 ABEEMO CC#CCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405321661 490149799 /nfs/dbraw/zinc/14/97/99/490149799.db2.gz VDTMWMGRDBJHCA-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C=CCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 306404061 491050287 /nfs/dbraw/zinc/05/02/87/491050287.db2.gz STWIIPXFPALTEX-DTORHVGOSA-N 1 1 171.240 -0.010 10 30 ABEEMO CC#CCC[N@H+]1C[C@H](O)C[C@H]1CO 306496294 491052261 /nfs/dbraw/zinc/05/22/61/491052261.db2.gz DIABHYLBECSHPK-VHSXEESVSA-N 1 1 183.251 -0.173 10 30 ABEEMO CC#CCC[N@H+]1C[C@@H](O)C[C@@H]1CO 306496295 491052267 /nfs/dbraw/zinc/05/22/67/491052267.db2.gz DIABHYLBECSHPK-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=CC[N@@H+]1CC[C@](O)(C(N)=O)C1 306584212 491053724 /nfs/dbraw/zinc/05/37/24/491053724.db2.gz JHHMCHBSGKGWDE-MRVPVSSYSA-N 1 1 170.212 -0.906 10 30 ABEEMO C=CC[N@@H+]1CC[C@@](O)(C(N)=O)C1 306584213 491053689 /nfs/dbraw/zinc/05/36/89/491053689.db2.gz JHHMCHBSGKGWDE-QMMMGPOBSA-N 1 1 170.212 -0.906 10 30 ABEEMO C=CC[N@H+]1C[C@@H](O)C[C@@H](O)C1 307283013 491060167 /nfs/dbraw/zinc/06/01/67/491060167.db2.gz HWMVXJAHSMMZOD-OCAPTIKFSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=CCC[N@@H+]1CC[C@@](O)(C(N)=O)C1 308163633 491082069 /nfs/dbraw/zinc/08/20/69/491082069.db2.gz YFXRZVFUDMFSON-VIFPVBQESA-N 1 1 184.239 -0.515 10 30 ABEEMO C=CCC[N@@H+]1C[C@H](O)C[C@@H]1CO 308095710 491078125 /nfs/dbraw/zinc/07/81/25/491078125.db2.gz YFHHNKOESYALMX-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CCC[N@@H+]1C[C@@H](O)C[C@@H]1CO 308095707 491078180 /nfs/dbraw/zinc/07/81/80/491078180.db2.gz YFHHNKOESYALMX-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CCC[N@@H+]1CC[C@](O)(C(N)=O)C1 308163632 491081894 /nfs/dbraw/zinc/08/18/94/491081894.db2.gz YFXRZVFUDMFSON-SECBINFHSA-N 1 1 184.239 -0.515 10 30 ABEEMO C=C(C)[C@@H](CO)[N@@H+](C)CCC(N)=O 308145410 491080723 /nfs/dbraw/zinc/08/07/23/491080723.db2.gz ABNXMVCHOBSPBM-MRVPVSSYSA-N 1 1 186.255 -0.269 10 30 ABEEMO C=C(C)[C@H](CO)[N@@H+](C)CCC(N)=O 308145411 491080846 /nfs/dbraw/zinc/08/08/46/491080846.db2.gz ABNXMVCHOBSPBM-QMMMGPOBSA-N 1 1 186.255 -0.269 10 30 ABEEMO C=C(C)[C@H](CO)[N@@H+](C)CC(=O)NC 308398186 491101204 /nfs/dbraw/zinc/10/12/04/491101204.db2.gz FSMNRHFTTBARRM-QMMMGPOBSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+](C)CC(=O)NC 308398186 491101205 /nfs/dbraw/zinc/10/12/05/491101205.db2.gz FSMNRHFTTBARRM-QMMMGPOBSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C(C)[C@@H](CO)[N@@H+](C)CC(=O)NC 308398185 491101258 /nfs/dbraw/zinc/10/12/58/491101258.db2.gz FSMNRHFTTBARRM-MRVPVSSYSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+](C)CC(=O)NC 308398185 491101260 /nfs/dbraw/zinc/10/12/60/491101260.db2.gz FSMNRHFTTBARRM-MRVPVSSYSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C(C)CC[N@H+]1CC[C@](O)(C(N)=O)C1 308508197 491109107 /nfs/dbraw/zinc/10/91/07/491109107.db2.gz QMZDUJFBVDHCFB-SNVBAGLBSA-N 1 1 198.266 -0.125 10 30 ABEEMO C=C(C)CC[N@H+]1CC[C@@](O)(C(N)=O)C1 308508195 491109209 /nfs/dbraw/zinc/10/92/09/491109209.db2.gz QMZDUJFBVDHCFB-JTQLQIEISA-N 1 1 198.266 -0.125 10 30 ABEEMO C=CCC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 308514338 491109741 /nfs/dbraw/zinc/10/97/41/491109741.db2.gz UJYYTAXIWOSECW-JTQLQIEISA-N 1 1 198.266 -0.125 10 30 ABEEMO C=CCC[N@@H+]1CCC[C@](O)(C(N)=O)C1 308514339 491109755 /nfs/dbraw/zinc/10/97/55/491109755.db2.gz UJYYTAXIWOSECW-SNVBAGLBSA-N 1 1 198.266 -0.125 10 30 ABEEMO C=CCOC[C@H](O)C[N@@H+](C)CCO 196212561 1188782805 /nfs/dbraw/zinc/78/28/05/1188782805.db2.gz ABMVJENDGPVRAB-SECBINFHSA-N 1 1 189.255 -0.526 10 30 ABEEMO C=CCOC[C@@H](O)C[N@@H+](C)CCO 196212551 1188782853 /nfs/dbraw/zinc/78/28/53/1188782853.db2.gz ABMVJENDGPVRAB-VIFPVBQESA-N 1 1 189.255 -0.526 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)C(=O)OC 379334987 1188815894 /nfs/dbraw/zinc/81/58/94/1188815894.db2.gz QZOPQRNPUWXDRX-SSDOTTSWSA-N 1 1 171.196 -0.915 10 30 ABEEMO C#CC[N@@H+](CC)[C@@H]1CCNC1=O 769933803 1188825467 /nfs/dbraw/zinc/82/54/67/1188825467.db2.gz OXLWBZGZCZJXEQ-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@H+](CC)[C@@H]1CCNC1=O 769933803 1188825471 /nfs/dbraw/zinc/82/54/71/1188825471.db2.gz OXLWBZGZCZJXEQ-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@@H+](CC)[C@H]1CCNC1=O 769933809 1188825812 /nfs/dbraw/zinc/82/58/12/1188825812.db2.gz OXLWBZGZCZJXEQ-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@H+](CC)[C@H]1CCNC1=O 769933809 1188825817 /nfs/dbraw/zinc/82/58/17/1188825817.db2.gz OXLWBZGZCZJXEQ-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#C[C@H](C)[NH2+]Cc1cnnn1C 166389226 697671951 /nfs/dbraw/zinc/67/19/51/697671951.db2.gz GLSGAKLOZHIPOX-ZETCQYMHSA-N 1 1 164.212 -0.074 10 30 ABEEMO C#C[C@@H](C)[NH2+]Cc1cnnn1C 166389342 697672010 /nfs/dbraw/zinc/67/20/10/697672010.db2.gz GLSGAKLOZHIPOX-SSDOTTSWSA-N 1 1 164.212 -0.074 10 30 ABEEMO C=CCN1CC[N@H+](C)[C@H](CO)C1 250363099 697710702 /nfs/dbraw/zinc/71/07/02/697710702.db2.gz DPKCDALIUCZXAW-VIFPVBQESA-N 1 1 170.256 -0.219 10 30 ABEEMO C=CC[N@H+]1CCN(C)[C@H](CO)C1 250363099 697710704 /nfs/dbraw/zinc/71/07/04/697710704.db2.gz DPKCDALIUCZXAW-VIFPVBQESA-N 1 1 170.256 -0.219 10 30 ABEEMO C=CC[N@@H+]1CCN(C)[C@H](CO)C1 250363099 697710710 /nfs/dbraw/zinc/71/07/10/697710710.db2.gz DPKCDALIUCZXAW-VIFPVBQESA-N 1 1 170.256 -0.219 10 30 ABEEMO C[N@H+]1CCN(CCCC#N)C[C@@H]1CO 261022087 697718568 /nfs/dbraw/zinc/71/85/68/697718568.db2.gz AGSOTZOZTXOHOK-SNVBAGLBSA-N 1 1 197.282 -0.102 10 30 ABEEMO CN1CC[N@H+](CCCC#N)C[C@@H]1CO 261022087 697718579 /nfs/dbraw/zinc/71/85/79/697718579.db2.gz AGSOTZOZTXOHOK-SNVBAGLBSA-N 1 1 197.282 -0.102 10 30 ABEEMO CN1CC[N@@H+](CCCC#N)C[C@@H]1CO 261022087 697718584 /nfs/dbraw/zinc/71/85/84/697718584.db2.gz AGSOTZOZTXOHOK-SNVBAGLBSA-N 1 1 197.282 -0.102 10 30 ABEEMO C[N@H+]1CCN(CCCC#N)C[C@H]1CO 261022085 697718658 /nfs/dbraw/zinc/71/86/58/697718658.db2.gz AGSOTZOZTXOHOK-JTQLQIEISA-N 1 1 197.282 -0.102 10 30 ABEEMO CN1CC[N@H+](CCCC#N)C[C@H]1CO 261022085 697718664 /nfs/dbraw/zinc/71/86/64/697718664.db2.gz AGSOTZOZTXOHOK-JTQLQIEISA-N 1 1 197.282 -0.102 10 30 ABEEMO CN1CC[N@@H+](CCCC#N)C[C@H]1CO 261022085 697718668 /nfs/dbraw/zinc/71/86/68/697718668.db2.gz AGSOTZOZTXOHOK-JTQLQIEISA-N 1 1 197.282 -0.102 10 30 ABEEMO C#CCC[N@@H+]1C[C@@H](O)C[C@@H]1CO 306186821 697723069 /nfs/dbraw/zinc/72/30/69/697723069.db2.gz KPBFFVMICVGKLD-BDAKNGLRSA-N 1 1 169.224 -0.563 10 30 ABEEMO C#CCCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 306265014 697723875 /nfs/dbraw/zinc/72/38/75/697723875.db2.gz GAQOOHWIGYJJBQ-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=CCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 306606178 697731123 /nfs/dbraw/zinc/73/11/23/697731123.db2.gz RDPSNMLPIUXPBZ-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO CNC(NCCN1CCCC1)=[NH+]C 306763110 697732794 /nfs/dbraw/zinc/73/27/94/697732794.db2.gz FSZSOMSXKLWUHP-UHFFFAOYSA-N 1 1 184.287 -0.123 10 30 ABEEMO C#CC[N@H+]1C[C@@H](O)[C@H](OC)C1 307021621 697736597 /nfs/dbraw/zinc/73/65/97/697736597.db2.gz CBPYTYGTRYHBIL-HTQZYQBOSA-N 1 1 155.197 -0.689 10 30 ABEEMO C#CC[N@H+]1C[C@H]2OCCN(C)[C@@H]2C1 307205496 697738889 /nfs/dbraw/zinc/73/88/89/697738889.db2.gz JPYHAKLHZHUDJX-NXEZZACHSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CC[N@@H+]1C[C@H]2OCCN(C)[C@@H]2C1 307205496 697738900 /nfs/dbraw/zinc/73/89/00/697738900.db2.gz JPYHAKLHZHUDJX-NXEZZACHSA-N 1 1 180.251 -0.366 10 30 ABEEMO N#CCNC(=O)C[N@@H+]1CC[C@H]2C[C@H]21 307413483 697744147 /nfs/dbraw/zinc/74/41/47/697744147.db2.gz HEBOJBPEZZMDGI-JGVFFNPUSA-N 1 1 179.223 -0.280 10 30 ABEEMO N#CCNC(=O)C[N@H+]1CC[C@H]2C[C@H]21 307413483 697744151 /nfs/dbraw/zinc/74/41/51/697744151.db2.gz HEBOJBPEZZMDGI-JGVFFNPUSA-N 1 1 179.223 -0.280 10 30 ABEEMO N#CCNC(=O)C[N@@H+]1CC[C@@H]2C[C@@H]21 307413485 697744197 /nfs/dbraw/zinc/74/41/97/697744197.db2.gz HEBOJBPEZZMDGI-SFYZADRCSA-N 1 1 179.223 -0.280 10 30 ABEEMO N#CCNC(=O)C[N@H+]1CC[C@@H]2C[C@@H]21 307413485 697744198 /nfs/dbraw/zinc/74/41/98/697744198.db2.gz HEBOJBPEZZMDGI-SFYZADRCSA-N 1 1 179.223 -0.280 10 30 ABEEMO C#CC[N@@H+](CC)CC(=O)NC(N)=O 308402223 697769639 /nfs/dbraw/zinc/76/96/39/697769639.db2.gz HTIGFAOFYHAALJ-UHFFFAOYSA-N 1 1 183.211 -0.864 10 30 ABEEMO C#CC[N@H+](CC)CC(=O)NC(N)=O 308402223 697769643 /nfs/dbraw/zinc/76/96/43/697769643.db2.gz HTIGFAOFYHAALJ-UHFFFAOYSA-N 1 1 183.211 -0.864 10 30 ABEEMO C=CC[C@@H](CO)[NH2+]Cc1cnn(C)n1 378757232 697785863 /nfs/dbraw/zinc/78/58/63/697785863.db2.gz SXZCJVJNDHMOHP-QMMMGPOBSA-N 1 1 196.254 -0.158 10 30 ABEEMO C=CC[C@H](CO)[NH2+]Cc1cnn(C)n1 378757095 697785963 /nfs/dbraw/zinc/78/59/63/697785963.db2.gz SXZCJVJNDHMOHP-MRVPVSSYSA-N 1 1 196.254 -0.158 10 30 ABEEMO C#CCO[NH+]=Cc1cnn(C)c1N 378852515 697790236 /nfs/dbraw/zinc/79/02/36/697790236.db2.gz GXJRIYBMKWHABR-UHFFFAOYSA-N 1 1 178.195 -0.014 10 30 ABEEMO C=CC[N@H+](C)CCS(N)(=O)=O 378906918 697795054 /nfs/dbraw/zinc/79/50/54/697795054.db2.gz HADYSKSNUBMTRP-UHFFFAOYSA-N 1 1 178.257 -0.607 10 30 ABEEMO C=CC[N@@H+](C)CCS(N)(=O)=O 378906918 697795056 /nfs/dbraw/zinc/79/50/56/697795056.db2.gz HADYSKSNUBMTRP-UHFFFAOYSA-N 1 1 178.257 -0.607 10 30 ABEEMO C#CC[N@H+](CCO)C[C@@H](C)O 379037731 697796811 /nfs/dbraw/zinc/79/68/11/697796811.db2.gz FTFSCKNLUOORDE-MRVPVSSYSA-N 1 1 157.213 -0.705 10 30 ABEEMO C#CC[N@H+](CCO)C[C@H](C)O 379037732 697796963 /nfs/dbraw/zinc/79/69/63/697796963.db2.gz FTFSCKNLUOORDE-QMMMGPOBSA-N 1 1 157.213 -0.705 10 30 ABEEMO C#CC[N@@H+](CC)CCC(N)=O 379193275 697799872 /nfs/dbraw/zinc/79/98/72/697799872.db2.gz VGIPPRLOGPOZIS-UHFFFAOYSA-N 1 1 154.213 -0.183 10 30 ABEEMO C#CCC[NH2+]Cc1cnn(C)n1 379323889 697816841 /nfs/dbraw/zinc/81/68/41/697816841.db2.gz UHFZGMMVPNMLNQ-UHFFFAOYSA-N 1 1 164.212 -0.072 10 30 ABEEMO C#C[C@H](C)[N@H+](C)C[C@H](O)COC 379326729 697820411 /nfs/dbraw/zinc/82/04/11/697820411.db2.gz IXAJRSRCIZVSFD-IUCAKERBSA-N 1 1 171.240 -0.053 10 30 ABEEMO C#C[C@@H](C)[N@H+](C)C[C@H](O)COC 379326728 697820390 /nfs/dbraw/zinc/82/03/90/697820390.db2.gz IXAJRSRCIZVSFD-BDAKNGLRSA-N 1 1 171.240 -0.053 10 30 ABEEMO C#CCNC(=O)C[N@@H+](C)[C@@H](C)C#C 379397650 697872660 /nfs/dbraw/zinc/87/26/60/697872660.db2.gz DYAIBDGLJBWEBA-VIFPVBQESA-N 1 1 178.235 -0.311 10 30 ABEEMO C#CCNC(=O)C[N@H+](C)[C@@H](C)C#C 379397650 697872665 /nfs/dbraw/zinc/87/26/65/697872665.db2.gz DYAIBDGLJBWEBA-VIFPVBQESA-N 1 1 178.235 -0.311 10 30 ABEEMO C#CCNC(=O)C[N@@H+](C)[C@H](C)C#C 379397649 697872723 /nfs/dbraw/zinc/87/27/23/697872723.db2.gz DYAIBDGLJBWEBA-SECBINFHSA-N 1 1 178.235 -0.311 10 30 ABEEMO C#CCNC(=O)C[N@H+](C)[C@H](C)C#C 379397649 697872727 /nfs/dbraw/zinc/87/27/27/697872727.db2.gz DYAIBDGLJBWEBA-SECBINFHSA-N 1 1 178.235 -0.311 10 30 ABEEMO C#CCNC(=O)C[N@H+](CC)CC#C 379398930 697874045 /nfs/dbraw/zinc/87/40/45/697874045.db2.gz GCDJPHRTWYEIRF-UHFFFAOYSA-N 1 1 178.235 -0.309 10 30 ABEEMO C#CCNC(=O)C[N@@H+](CC)CC#C 379398930 697874051 /nfs/dbraw/zinc/87/40/51/697874051.db2.gz GCDJPHRTWYEIRF-UHFFFAOYSA-N 1 1 178.235 -0.309 10 30 ABEEMO C#CCC[N@@H+](C)[C@@H](COC)C(N)=O 382096775 697917928 /nfs/dbraw/zinc/91/79/28/697917928.db2.gz FAXGONXCEQMLKU-QMMMGPOBSA-N 1 1 184.239 -0.558 10 30 ABEEMO C#CCC[N@H+](C)[C@@H](COC)C(N)=O 382096775 697917931 /nfs/dbraw/zinc/91/79/31/697917931.db2.gz FAXGONXCEQMLKU-QMMMGPOBSA-N 1 1 184.239 -0.558 10 30 ABEEMO C#CC[N@H+](CC)C[C@@](C)(O)C(=O)OC 382497915 697924820 /nfs/dbraw/zinc/92/48/20/697924820.db2.gz LZMCBXTWUJJGCY-SNVBAGLBSA-N 1 1 199.250 -0.135 10 30 ABEEMO C#CC[N@H+](CC)C[C@](C)(O)C(=O)OC 382497914 697924832 /nfs/dbraw/zinc/92/48/32/697924832.db2.gz LZMCBXTWUJJGCY-JTQLQIEISA-N 1 1 199.250 -0.135 10 30 ABEEMO C#CCNC(=O)C[N@@H+](C)CCCCO 384863181 697931249 /nfs/dbraw/zinc/93/12/49/697931249.db2.gz MHEZFGVUQVDKJP-UHFFFAOYSA-N 1 1 198.266 -0.560 10 30 ABEEMO C#CC[N@H+](C)C[C@@](C)(O)C(=O)OC 388705418 697988636 /nfs/dbraw/zinc/98/86/36/697988636.db2.gz OENXJWUFZSTWAX-SECBINFHSA-N 1 1 185.223 -0.525 10 30 ABEEMO C#CC[N@H+](C)C[C@](C)(O)C(=O)OC 388705420 697988712 /nfs/dbraw/zinc/98/87/12/697988712.db2.gz OENXJWUFZSTWAX-VIFPVBQESA-N 1 1 185.223 -0.525 10 30 ABEEMO C=C(CC)C[N@H+]1CC[C@@](O)(C(N)=O)C1 393689561 698022257 /nfs/dbraw/zinc/02/22/57/698022257.db2.gz IUZRTXUOCAODJG-JTQLQIEISA-N 1 1 198.266 -0.125 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)CC(=O)OCC 394940665 698032205 /nfs/dbraw/zinc/03/22/05/698032205.db2.gz FSOKYAVJZPNGFU-VIFPVBQESA-N 1 1 199.250 -0.135 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)CC(=O)OCC 394940663 698032265 /nfs/dbraw/zinc/03/22/65/698032265.db2.gz FSOKYAVJZPNGFU-SECBINFHSA-N 1 1 199.250 -0.135 10 30 ABEEMO C#CCN1CC[N@H+](C)C[C@@H]1CO 606250699 698046232 /nfs/dbraw/zinc/04/62/32/698046232.db2.gz ACLRCQBOZCDLJO-SECBINFHSA-N 1 1 168.240 -0.772 10 30 ABEEMO C#CC(=O)N1CC[N@H+](C)[C@@H](C)C1 606248588 698045785 /nfs/dbraw/zinc/04/57/85/698045785.db2.gz BYFICNQWUBLBQC-QMMMGPOBSA-N 1 1 166.224 -0.218 10 30 ABEEMO C#CC(=O)N1CC[N@@H+](C)[C@@H](C)C1 606248588 698045790 /nfs/dbraw/zinc/04/57/90/698045790.db2.gz BYFICNQWUBLBQC-QMMMGPOBSA-N 1 1 166.224 -0.218 10 30 ABEEMO C#CC(=O)N1CC[N@H+](C)[C@H](C)C1 606248587 698045950 /nfs/dbraw/zinc/04/59/50/698045950.db2.gz BYFICNQWUBLBQC-MRVPVSSYSA-N 1 1 166.224 -0.218 10 30 ABEEMO C#CC(=O)N1CC[N@@H+](C)[C@H](C)C1 606248587 698045954 /nfs/dbraw/zinc/04/59/54/698045954.db2.gz BYFICNQWUBLBQC-MRVPVSSYSA-N 1 1 166.224 -0.218 10 30 ABEEMO C#CCN1CC[N@H+](C)C[C@H]1CO 606250700 698046457 /nfs/dbraw/zinc/04/64/57/698046457.db2.gz ACLRCQBOZCDLJO-VIFPVBQESA-N 1 1 168.240 -0.772 10 30 ABEEMO C#CCN1CC[N@H+](C)[C@@H](CO)C1 606251224 698046494 /nfs/dbraw/zinc/04/64/94/698046494.db2.gz IAJOMNBFFULZEB-SECBINFHSA-N 1 1 168.240 -0.772 10 30 ABEEMO C#CCN1CC[N@H+](C)[C@H](CO)C1 606251225 698046675 /nfs/dbraw/zinc/04/66/75/698046675.db2.gz IAJOMNBFFULZEB-VIFPVBQESA-N 1 1 168.240 -0.772 10 30 ABEEMO CC#CCN1CC[N@@H+](C)[C@H](CO)C1 606257114 698047867 /nfs/dbraw/zinc/04/78/67/698047867.db2.gz GMCLMXRBNSIVGU-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO CC#CCN1CC[N@@H+](C)[C@@H](CO)C1 606257117 698047993 /nfs/dbraw/zinc/04/79/93/698047993.db2.gz GMCLMXRBNSIVGU-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CC1(O)CC[NH+](CC(=O)NC)CC1 606271050 698050523 /nfs/dbraw/zinc/05/05/23/698050523.db2.gz WETFBKQVXUJBJN-UHFFFAOYSA-N 1 1 196.250 -0.808 10 30 ABEEMO C[C@@H](O)[C@H](O)C[NH2+]CCC#N 717378158 698062208 /nfs/dbraw/zinc/06/22/08/698062208.db2.gz XORZXEPJDLZOJW-RNFRBKRXSA-N 1 1 158.201 -0.769 10 30 ABEEMO C[C@H](O)[C@H](O)C[NH2+]CCC#N 717378157 698062343 /nfs/dbraw/zinc/06/23/43/698062343.db2.gz XORZXEPJDLZOJW-NKWVEPMBSA-N 1 1 158.201 -0.769 10 30 ABEEMO C[C@@H](O)[C@@H](O)C[NH2+]CCC#N 717378159 698062419 /nfs/dbraw/zinc/06/24/19/698062419.db2.gz XORZXEPJDLZOJW-RQJHMYQMSA-N 1 1 158.201 -0.769 10 30 ABEEMO C[C@H](O)[C@@H](O)C[NH2+]CCC#N 717378156 698062553 /nfs/dbraw/zinc/06/25/53/698062553.db2.gz XORZXEPJDLZOJW-BQBZGAKWSA-N 1 1 158.201 -0.769 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@@H]1CC[N@H+](C)C1 718138696 698066129 /nfs/dbraw/zinc/06/61/29/698066129.db2.gz BMRZXXNZDKKUFJ-RKDXNWHRSA-N 1 1 196.250 -0.952 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@@H]1CC[N@H+](C)C1 718138689 698066156 /nfs/dbraw/zinc/06/61/56/698066156.db2.gz BMRZXXNZDKKUFJ-BDAKNGLRSA-N 1 1 196.250 -0.952 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@H]1CC[N@H+](C)C1 718138692 698066216 /nfs/dbraw/zinc/06/62/16/698066216.db2.gz BMRZXXNZDKKUFJ-DTWKUNHWSA-N 1 1 196.250 -0.952 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@H]1CC[N@H+](C)C1 718138694 698066496 /nfs/dbraw/zinc/06/64/96/698066496.db2.gz BMRZXXNZDKKUFJ-IUCAKERBSA-N 1 1 196.250 -0.952 10 30 ABEEMO C#CCOCC[N@H+](C)C[C@H](C)O 799146168 698098878 /nfs/dbraw/zinc/09/88/78/698098878.db2.gz AMOODJIQYNCTTB-VIFPVBQESA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CCOCC[N@H+](C)C[C@@H](C)O 799146167 698099271 /nfs/dbraw/zinc/09/92/71/698099271.db2.gz AMOODJIQYNCTTB-SECBINFHSA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CCCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 854112840 698129036 /nfs/dbraw/zinc/12/90/36/698129036.db2.gz AMZYVLQEIXHQRO-BDAKNGLRSA-N 1 1 196.250 -0.680 10 30 ABEEMO N#CC[C@@H](O)CN1CCn2cc[nH+]c21 931520794 698182325 /nfs/dbraw/zinc/18/23/25/698182325.db2.gz TYUUFXXQYFCKMX-MRVPVSSYSA-N 1 1 192.222 -0.022 10 30 ABEEMO C#CCOCC[N@H+](CC)CCC(N)=O 932479923 698183641 /nfs/dbraw/zinc/18/36/41/698183641.db2.gz PBUVSDLRJRSARM-UHFFFAOYSA-N 1 1 198.266 -0.167 10 30 ABEEMO C=CC[C@@H]1CC[N@@H+]1CC(=O)NC(N)=O 934463506 698186769 /nfs/dbraw/zinc/18/67/69/698186769.db2.gz WQBXSODIVCMHPU-SSDOTTSWSA-N 1 1 197.238 -0.168 10 30 ABEEMO C=CC[C@H]1CC[N@@H+]1CC(=O)NC(N)=O 934463508 698186923 /nfs/dbraw/zinc/18/69/23/698186923.db2.gz WQBXSODIVCMHPU-ZETCQYMHSA-N 1 1 197.238 -0.168 10 30 ABEEMO C=CC[C@H]1CC[N@@H+]1C[C@@H](O)CO 934461132 698186951 /nfs/dbraw/zinc/18/69/51/698186951.db2.gz KAGZVTUCCYURJH-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CC[C@@H]1CC[N@@H+]1C[C@@H](O)CO 934461133 698187119 /nfs/dbraw/zinc/18/71/19/698187119.db2.gz KAGZVTUCCYURJH-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C[N@H+]1CC[C@@H](COS(C)(=O)=O)C1 4352636 342991085 /nfs/dbraw/zinc/99/10/85/342991085.db2.gz SLRWNINCKZVSNU-SSDOTTSWSA-N 1 1 193.268 -0.086 10 30 ABEEMO C#CC[N@@H+](C)CCCO 34549790 343121745 /nfs/dbraw/zinc/12/17/45/343121745.db2.gz OEDJMASCVLYOEE-UHFFFAOYSA-N 1 1 127.187 -0.066 10 30 ABEEMO CNC(=O)C[N@H+](C)CCCC#N 37250061 343164464 /nfs/dbraw/zinc/16/44/64/343164464.db2.gz IABYBNLMBPRWAJ-UHFFFAOYSA-N 1 1 169.228 -0.032 10 30 ABEEMO CNC(=O)C[N@@H+](C)CCCC#N 37250061 343164465 /nfs/dbraw/zinc/16/44/65/343164465.db2.gz IABYBNLMBPRWAJ-UHFFFAOYSA-N 1 1 169.228 -0.032 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+]1CCC[C@H](O)C1 43516194 343253824 /nfs/dbraw/zinc/25/38/24/343253824.db2.gz KTEPDUJYAOIQAL-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CCC[C@H](O)C1 43516194 343253826 /nfs/dbraw/zinc/25/38/26/343253826.db2.gz KTEPDUJYAOIQAL-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCC[C@H](O)C1 43516193 343253913 /nfs/dbraw/zinc/25/39/13/343253913.db2.gz KTEPDUJYAOIQAL-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[NH+](C)C 44427417 343265446 /nfs/dbraw/zinc/26/54/46/343265446.db2.gz JAPZVNKSUSWNSN-SCSAIBSYSA-N 1 1 131.179 -0.317 10 30 ABEEMO O=CC[N@H+]1CCC[C@H](O)C1 50152878 343278820 /nfs/dbraw/zinc/27/88/20/343278820.db2.gz DXWAJUOMJFCXNN-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CC[N@@H+]1CCC[C@H](O)C1 50152878 343278822 /nfs/dbraw/zinc/27/88/22/343278822.db2.gz DXWAJUOMJFCXNN-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](CO)C1 51887745 343294996 /nfs/dbraw/zinc/29/49/96/343294996.db2.gz DJOALSXAEVARSW-MRVPVSSYSA-N 1 1 139.198 -0.066 10 30 ABEEMO N/C(NCc1ccncc1)=[NH+]\O 52833368 343309160 /nfs/dbraw/zinc/30/91/60/343309160.db2.gz KACHPDWMWSAOGJ-UHFFFAOYSA-N 1 1 166.184 -0.125 10 30 ABEEMO N/C(NCc1ccccn1)=[NH+]\O 52833278 343309189 /nfs/dbraw/zinc/30/91/89/343309189.db2.gz ACPAQEFRQXTJJH-UHFFFAOYSA-N 1 1 166.184 -0.125 10 30 ABEEMO C[NH+](C)C1CCN(/C(N)=N/O)CC1 52833777 343309540 /nfs/dbraw/zinc/30/95/40/343309540.db2.gz HHWUVJIDUNTIGC-UHFFFAOYSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[N@@H+]1CC[C@H](CN/C(N)=N/O)C1 52833841 343309557 /nfs/dbraw/zinc/30/95/57/343309557.db2.gz TVDSXNJPXMHEKH-SSDOTTSWSA-N 1 1 186.259 -0.378 10 30 ABEEMO CC[N@H+]1CC[C@H](CN/C(N)=N/O)C1 52833841 343309558 /nfs/dbraw/zinc/30/95/58/343309558.db2.gz TVDSXNJPXMHEKH-SSDOTTSWSA-N 1 1 186.259 -0.378 10 30 ABEEMO C[C@@H](O)CN(C)/C(N)=[NH+]/O 52833867 343309564 /nfs/dbraw/zinc/30/95/64/343309564.db2.gz PMNAZVMJBOQALT-SCSAIBSYSA-N 1 1 147.178 -0.997 10 30 ABEEMO C[C@H]1CN(/C(N)=[NH+]/O)[C@@H](C)CO1 52833754 343309570 /nfs/dbraw/zinc/30/95/70/343309570.db2.gz XKHOLCKDDOXBSF-WDSKDSINSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@@H]1CN(/C(N)=[NH+]/O)[C@H](C)CO1 52833749 343309572 /nfs/dbraw/zinc/30/95/72/343309572.db2.gz XKHOLCKDDOXBSF-PHDIDXHHSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@@H]1COCCN1/C(N)=[NH+]/O 52833761 343309637 /nfs/dbraw/zinc/30/96/37/343309637.db2.gz UGPWRVUYAJYTGZ-RXMQYKEDSA-N 1 1 159.189 -0.589 10 30 ABEEMO C[C@@H](N/C(N)=[NH+]/O)c1nncn1C 52833947 343310285 /nfs/dbraw/zinc/31/02/85/343310285.db2.gz XFQDZYKQLXEXDY-SCSAIBSYSA-N 1 1 184.203 -0.830 10 30 ABEEMO Cc1n[nH]cc1CN/C(N)=[NH+]/O 52834724 343310613 /nfs/dbraw/zinc/31/06/13/343310613.db2.gz CKKRUXUQBVDWTI-UHFFFAOYSA-N 1 1 169.188 -0.488 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 52834580 343310968 /nfs/dbraw/zinc/31/09/68/343310968.db2.gz YCOKELGXGALGEZ-SFYZADRCSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12 52834580 343310969 /nfs/dbraw/zinc/31/09/69/343310969.db2.gz YCOKELGXGALGEZ-SFYZADRCSA-N 1 1 198.270 -0.093 10 30 ABEEMO CN(C[C@H](N)C#N)[C@H]1CCC[N@@H+](C)C1 53248035 343313517 /nfs/dbraw/zinc/31/35/17/343313517.db2.gz OPUMHIFIOIRDNI-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO CN(/C(N)=N/O)[C@H]1CCC[N@H+](C)C1 53251110 343313853 /nfs/dbraw/zinc/31/38/53/343313853.db2.gz HINRDCNWGVWYIC-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CN(/C(N)=N/O)[C@H]1CCC[N@@H+](C)C1 53251110 343313854 /nfs/dbraw/zinc/31/38/54/343313854.db2.gz HINRDCNWGVWYIC-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CNC(=O)C[N@@H+]1CCC[C@@H](C=O)C1 54219044 343320571 /nfs/dbraw/zinc/32/05/71/343320571.db2.gz VVASBLADYXPYFA-MRVPVSSYSA-N 1 1 184.239 -0.357 10 30 ABEEMO CNC(=O)C[N@H+]1CCC[C@@H](C=O)C1 54219044 343320572 /nfs/dbraw/zinc/32/05/72/343320572.db2.gz VVASBLADYXPYFA-MRVPVSSYSA-N 1 1 184.239 -0.357 10 30 ABEEMO NC(=O)C[N@@H+]1CCC[C@H](C=O)C1 54218087 343320650 /nfs/dbraw/zinc/32/06/50/343320650.db2.gz JGBCAMJKXMNJOA-ZETCQYMHSA-N 1 1 170.212 -0.617 10 30 ABEEMO NC(=O)C[N@H+]1CCC[C@H](C=O)C1 54218087 343320651 /nfs/dbraw/zinc/32/06/51/343320651.db2.gz JGBCAMJKXMNJOA-ZETCQYMHSA-N 1 1 170.212 -0.617 10 30 ABEEMO C[C@H](C#N)CNC(=O)[C@H]1CSC[NH2+]1 54158081 343318577 /nfs/dbraw/zinc/31/85/77/343318577.db2.gz FXBCWUGEURDTEQ-RNFRBKRXSA-N 1 1 199.279 -0.075 10 30 ABEEMO N[NH+]=C(NC1CC1)[C@@H]1COCCO1 55305726 343335743 /nfs/dbraw/zinc/33/57/43/343335743.db2.gz IOPIGBGHYUYASJ-ZETCQYMHSA-N 1 1 185.227 -0.574 10 30 ABEEMO N[NH+]=C(NC1CC1)[C@H]1COCCO1 55305728 343335749 /nfs/dbraw/zinc/33/57/49/343335749.db2.gz IOPIGBGHYUYASJ-SSDOTTSWSA-N 1 1 185.227 -0.574 10 30 ABEEMO C#CCCNC(=O)[C@H]1CSC[NH2+]1 69791306 343441286 /nfs/dbraw/zinc/44/12/86/343441286.db2.gz DEUAJQNEHOBXQL-SSDOTTSWSA-N 1 1 184.264 -0.212 10 30 ABEEMO C#CC(C)(C)[NH2+]C/C(N)=N/O 70607028 343501592 /nfs/dbraw/zinc/50/15/92/343501592.db2.gz QGHFQROWKBXVIE-UHFFFAOYSA-N 1 1 155.201 -0.266 10 30 ABEEMO CC1=NOC(=O)C1CC[NH3+] 105928900 343737287 /nfs/dbraw/zinc/73/72/87/343737287.db2.gz YOIASVYVJVTHPC-RXMQYKEDSA-N 1 1 142.158 -0.116 10 30 ABEEMO C[C@H]1CN(/C(N)=N/O)C[C@H](C)[NH+]1C 127992551 343823289 /nfs/dbraw/zinc/82/32/89/343823289.db2.gz KFCATKPBETVOKM-BQBZGAKWSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@@H](C[NH+](C)C)N/C(N)=N/O 130742402 343874583 /nfs/dbraw/zinc/87/45/83/343874583.db2.gz KQOYSMCPHRMGCH-YFKPBYRVSA-N 1 1 160.221 -0.770 10 30 ABEEMO N/C(N[C@H]1CCCCC[C@H]1O)=[NH+]\O 130933675 343877827 /nfs/dbraw/zinc/87/78/27/343877827.db2.gz YDYVWKPRGCLBQP-NKWVEPMBSA-N 1 1 187.243 -0.027 10 30 ABEEMO N/C(N[C@@H]1CCCCC[C@@H]1O)=[NH+]\O 130934270 343877837 /nfs/dbraw/zinc/87/78/37/343877837.db2.gz YDYVWKPRGCLBQP-RQJHMYQMSA-N 1 1 187.243 -0.027 10 30 ABEEMO C[C@H](C[NH+](C)C)N/C(N)=N/O 130742626 343874597 /nfs/dbraw/zinc/87/45/97/343874597.db2.gz KQOYSMCPHRMGCH-RXMQYKEDSA-N 1 1 160.221 -0.770 10 30 ABEEMO CNC(=[NH+]N)c1cc(C)nnc1C 132597667 343901352 /nfs/dbraw/zinc/90/13/52/343901352.db2.gz VHDCVEDIMKSRSK-UHFFFAOYSA-N 1 1 179.227 -0.067 10 30 ABEEMO C#CC[N@H+](C)C[C@H](C)O 36455561 166017717 /nfs/dbraw/zinc/01/77/17/166017717.db2.gz HWUMRGYAQLQURL-ZETCQYMHSA-N 1 1 127.187 -0.068 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)COC 42513634 166018402 /nfs/dbraw/zinc/01/84/02/166018402.db2.gz PZPRXZAHXVXVOE-QMMMGPOBSA-N 1 1 157.213 -0.441 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](C)O 36455562 166018761 /nfs/dbraw/zinc/01/87/61/166018761.db2.gz HWUMRGYAQLQURL-SSDOTTSWSA-N 1 1 127.187 -0.068 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)COC 42513637 166018953 /nfs/dbraw/zinc/01/89/53/166018953.db2.gz PZPRXZAHXVXVOE-MRVPVSSYSA-N 1 1 157.213 -0.441 10 30 ABEEMO C#CC[NH2+]C[C@@H](C)N1CCN(C)CC1 53486221 166021382 /nfs/dbraw/zinc/02/13/82/166021382.db2.gz KYQVQIXYTZDAMJ-LLVKDONJSA-N 1 1 195.310 -0.155 10 30 ABEEMO C#CC[NH2+]CCN1CCN(C)CC1 53343499 166021626 /nfs/dbraw/zinc/02/16/26/166021626.db2.gz ISGRXRUOYGMWKP-UHFFFAOYSA-N 1 1 181.283 -0.543 10 30 ABEEMO C#CC[NH2+]C[C@H](C)N1CCN(C)CC1 53486217 166024998 /nfs/dbraw/zinc/02/49/98/166024998.db2.gz KYQVQIXYTZDAMJ-NSHDSACASA-N 1 1 195.310 -0.155 10 30 ABEEMO C#CC[NH2+][C@H]1CC(=O)N(CCC)C1=O 102666445 166025995 /nfs/dbraw/zinc/02/59/95/166025995.db2.gz RTNONOWOJDSHPT-QMMMGPOBSA-N 1 1 194.234 -0.253 10 30 ABEEMO C#CC[NH2+][C@H]1CC(=O)N(C2CC2)C1=O 36851364 166026574 /nfs/dbraw/zinc/02/65/74/166026574.db2.gz ZKLYNTKGMDJIAO-QMMMGPOBSA-N 1 1 192.218 -0.501 10 30 ABEEMO C#CC[NH2+][C@@H]1CC(=O)N(CC)C1=O 36851363 166026912 /nfs/dbraw/zinc/02/69/12/166026912.db2.gz XNCJWHSBCKEXAN-SSDOTTSWSA-N 1 1 180.207 -0.643 10 30 ABEEMO C#CC[NH2+][C@@H]1CC(=O)N(CCC)C1=O 36851361 166026939 /nfs/dbraw/zinc/02/69/39/166026939.db2.gz RTNONOWOJDSHPT-MRVPVSSYSA-N 1 1 194.234 -0.253 10 30 ABEEMO C#CC[NH2+][C@H]1CC(=O)N(CC)C1=O 102666448 166027280 /nfs/dbraw/zinc/02/72/80/166027280.db2.gz XNCJWHSBCKEXAN-ZETCQYMHSA-N 1 1 180.207 -0.643 10 30 ABEEMO C#CCN[C@]1(C(=O)OC)CC[N@@H+](C)C1 61991692 166027297 /nfs/dbraw/zinc/02/72/97/166027297.db2.gz RBBQJNRPQHKACO-SNVBAGLBSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[NH2+][C@H]1CC(=O)N(C(C)C)C1=O 102666447 166027303 /nfs/dbraw/zinc/02/73/03/166027303.db2.gz AZVSEOGTLALQJN-QMMMGPOBSA-N 1 1 194.234 -0.255 10 30 ABEEMO C#CCN[C@@]1(C(=O)OC)CC[N@@H+](C)C1 61991693 166027531 /nfs/dbraw/zinc/02/75/31/166027531.db2.gz RBBQJNRPQHKACO-JTQLQIEISA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[NH2+][C@@H]1CC(=O)N(C(C)C)C1=O 36851362 166027558 /nfs/dbraw/zinc/02/75/58/166027558.db2.gz AZVSEOGTLALQJN-MRVPVSSYSA-N 1 1 194.234 -0.255 10 30 ABEEMO C#CC[NH2+][C@@H]1CC(=O)N(C2CC2)C1=O 102666451 166027601 /nfs/dbraw/zinc/02/76/01/166027601.db2.gz ZKLYNTKGMDJIAO-MRVPVSSYSA-N 1 1 192.218 -0.501 10 30 ABEEMO C#CC[C@@](C)([NH3+])C(=O)OC 104554384 166031892 /nfs/dbraw/zinc/03/18/92/166031892.db2.gz WDFHOMLWGJQCEW-SSDOTTSWSA-N 1 1 141.170 -0.100 10 30 ABEEMO C#CC[C@H]([NH3+])c1nnc(CO)o1 83339840 166034604 /nfs/dbraw/zinc/03/46/04/166034604.db2.gz PTSHDOVZHOGBTK-YFKPBYRVSA-N 1 1 167.168 -0.415 10 30 ABEEMO C#CC[C@](C)([NH3+])C(=O)OC 34582413 166035145 /nfs/dbraw/zinc/03/51/45/166035145.db2.gz WDFHOMLWGJQCEW-ZETCQYMHSA-N 1 1 141.170 -0.100 10 30 ABEEMO C#C[C@H](C)[NH2+]CCN 34452276 166038025 /nfs/dbraw/zinc/03/80/25/166038025.db2.gz CBBYDXIJLXIGFQ-LURJTMIESA-N 1 1 112.176 -0.444 10 30 ABEEMO C#C[C@H]([NH3+])CC(F)(F)CN 3647268 166038567 /nfs/dbraw/zinc/03/85/67/166038567.db2.gz QSJHCTOZEMYUJJ-YFKPBYRVSA-N 1 1 148.156 -0.069 10 30 ABEEMO C#C[C@H]1CN[C@H](C#C)C[NH2+]1 39049122 166039218 /nfs/dbraw/zinc/03/92/18/166039218.db2.gz OUQCVEMTNBWUFO-OCAPTIKFSA-N 1 1 134.182 -0.817 10 30 ABEEMO CN=C(C(=[NH2+])NC)N(C)C 39079024 166070235 /nfs/dbraw/zinc/07/02/35/166070235.db2.gz PLCCHKFNMLXWJH-TWGQIWQCSA-N 1 1 142.206 -0.437 10 30 ABEEMO C1#CC[NH2+]CC#CCNC1 24134474 166071631 /nfs/dbraw/zinc/07/16/31/166071631.db2.gz HNMNGXNUHVJGKI-UHFFFAOYSA-N 1 1 134.182 -0.814 10 30 ABEEMO C=C(C)C[N@H+]1CC[C@@](O)(C(N)=O)C1 307304023 166118413 /nfs/dbraw/zinc/11/84/13/166118413.db2.gz WFBZRXASTGMZGZ-VIFPVBQESA-N 1 1 184.239 -0.515 10 30 ABEEMO C=C(C)C[N@H+]1CC[C@](O)(C(N)=O)C1 307304007 166118850 /nfs/dbraw/zinc/11/88/50/166118850.db2.gz WFBZRXASTGMZGZ-SECBINFHSA-N 1 1 184.239 -0.515 10 30 ABEEMO C=C(C)CN1CC[NH2+]CC1=O 16944210 166119757 /nfs/dbraw/zinc/11/97/57/166119757.db2.gz WBJHKBWIMJASBL-UHFFFAOYSA-N 1 1 154.213 -0.006 10 30 ABEEMO C=C(Cl)C[NH2+]CC(N)=O 37488990 166137930 /nfs/dbraw/zinc/13/79/30/166137930.db2.gz YUECRQJJWJUXSE-UHFFFAOYSA-N 1 1 148.593 -0.186 10 30 ABEEMO C=C1CNC[NH2+]C1 34558226 166148073 /nfs/dbraw/zinc/14/80/73/166148073.db2.gz ICILLTDSIMKZFO-UHFFFAOYSA-N 1 1 98.149 -0.307 10 30 ABEEMO C=CC[NH+]1CCN(C=O)CC1 39062627 166178257 /nfs/dbraw/zinc/17/82/57/166178257.db2.gz KKCRKPFTLKMLTH-UHFFFAOYSA-N 1 1 154.213 -0.054 10 30 ABEEMO C=CCN1CC[NH2+]CC1=O 16944218 166178263 /nfs/dbraw/zinc/17/82/63/166178263.db2.gz MZQXOPAXYJPKIO-UHFFFAOYSA-N 1 1 140.186 -0.396 10 30 ABEEMO C=CC[N@@H+]1CC[C@H](NC(N)=O)C1 306492724 166179008 /nfs/dbraw/zinc/17/90/08/166179008.db2.gz QRTCNPSRUAGHBR-ZETCQYMHSA-N 1 1 169.228 -0.085 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](NC(N)=O)C1 306492723 166179150 /nfs/dbraw/zinc/17/91/50/166179150.db2.gz QRTCNPSRUAGHBR-SSDOTTSWSA-N 1 1 169.228 -0.085 10 30 ABEEMO C=CC[N@H+]1CC[C@H]1C(N)=O 39063858 166179295 /nfs/dbraw/zinc/17/92/95/166179295.db2.gz MSGKNYRBVOKDLB-LURJTMIESA-N 1 1 140.186 -0.268 10 30 ABEEMO C=CC[N@@H+]1CC[C@H]1C(N)=O 39063858 166179299 /nfs/dbraw/zinc/17/92/99/166179299.db2.gz MSGKNYRBVOKDLB-LURJTMIESA-N 1 1 140.186 -0.268 10 30 ABEEMO C=CCN1CCN(CC[NH3+])CC1 20216278 166179482 /nfs/dbraw/zinc/17/94/82/166179482.db2.gz RKJJOADQJXVFJG-UHFFFAOYSA-N 1 1 169.272 -0.251 10 30 ABEEMO C=CCN1CC[NH2+][C@H](C)C1=O 16944346 166180586 /nfs/dbraw/zinc/18/05/86/166180586.db2.gz LQQNTPXRLLYUKK-SSDOTTSWSA-N 1 1 154.213 -0.007 10 30 ABEEMO C=CCN1CC[NH2+][C@@H](C)C1=O 16944344 166180804 /nfs/dbraw/zinc/18/08/04/166180804.db2.gz LQQNTPXRLLYUKK-ZETCQYMHSA-N 1 1 154.213 -0.007 10 30 ABEEMO C=CC[N@H+]1CC[C@@H]1C(N)=O 39063860 166181427 /nfs/dbraw/zinc/18/14/27/166181427.db2.gz MSGKNYRBVOKDLB-ZCFIWIBFSA-N 1 1 140.186 -0.268 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H]1C(N)=O 39063860 166181430 /nfs/dbraw/zinc/18/14/30/166181430.db2.gz MSGKNYRBVOKDLB-ZCFIWIBFSA-N 1 1 140.186 -0.268 10 30 ABEEMO C=CC[NH+]1CCN(C(N)=O)CC1 39113676 166181456 /nfs/dbraw/zinc/18/14/56/166181456.db2.gz VRGLKMGVFZMMKI-UHFFFAOYSA-N 1 1 169.228 -0.131 10 30 ABEEMO C=CCNC(=O)[C@@H](C)NCCC[NH3+] 51355814 166184154 /nfs/dbraw/zinc/18/41/54/166184154.db2.gz ATPQFFLOZQWLND-MRVPVSSYSA-N 1 1 185.271 -0.385 10 30 ABEEMO C=CCNC(=O)[C@H](C)NCCC[NH3+] 51355812 166185261 /nfs/dbraw/zinc/18/52/61/166185261.db2.gz ATPQFFLOZQWLND-QMMMGPOBSA-N 1 1 185.271 -0.385 10 30 ABEEMO C=CCNC(=O)[C@@H]1COCC[NH2+]1 83872166 166185721 /nfs/dbraw/zinc/18/57/21/166185721.db2.gz XZQAVJFHAOSDKE-ZETCQYMHSA-N 1 1 170.212 -0.723 10 30 ABEEMO C=CCNC(=O)[C@H]1COCC[NH2+]1 83872168 166185773 /nfs/dbraw/zinc/18/57/73/166185773.db2.gz XZQAVJFHAOSDKE-SSDOTTSWSA-N 1 1 170.212 -0.723 10 30 ABEEMO C=CCNCC1C(=O)[O+]=NN1C 83250890 166188127 /nfs/dbraw/zinc/18/81/27/166188127.db2.gz JIUKVSKMRLTGBN-UHFFFAOYSA-O 1 1 170.192 -0.520 10 30 ABEEMO C=CC[NH2+]CCN 19732658 166188760 /nfs/dbraw/zinc/18/87/60/166188760.db2.gz YDLDORZAYJTSMR-UHFFFAOYSA-N 1 1 100.165 -0.279 10 30 ABEEMO C=CCNc1nc(N)nc(N)[nH+]1 34750639 166194545 /nfs/dbraw/zinc/19/45/45/166194545.db2.gz NXUJLMSOHYVBMB-UHFFFAOYSA-N 1 1 166.188 -0.366 10 30 ABEEMO C=CCOC[C@H]1CNCC[NH2+]1 202214719 166195844 /nfs/dbraw/zinc/19/58/44/166195844.db2.gz VCDNBWCNGXQRIY-MRVPVSSYSA-N 1 1 156.229 -0.250 10 30 ABEEMO C=CCOC(=O)[C@H]([NH3+])CS 118709552 166196018 /nfs/dbraw/zinc/19/60/18/166196018.db2.gz DVSVPBIMIUTWKK-RXMQYKEDSA-N 1 1 161.226 -0.027 10 30 ABEEMO C=CCS(=O)(=O)N1CC[NH2+]CC1 36154999 166198723 /nfs/dbraw/zinc/19/87/23/166198723.db2.gz OSEHEMCERRIFMQ-UHFFFAOYSA-N 1 1 190.268 -0.593 10 30 ABEEMO C=CCn1n[o+]c(NC(C)=O)c1CO 83251625 166207149 /nfs/dbraw/zinc/20/71/49/166207149.db2.gz TUAVTIBTDXXSAT-UHFFFAOYSA-O 1 1 198.202 -0.401 10 30 ABEEMO C=C[C@@H](C)N1CC[NH2+]CC1=O 217680213 166213114 /nfs/dbraw/zinc/21/31/14/166213114.db2.gz JDJVLZDSNBYXQZ-SSDOTTSWSA-N 1 1 154.213 -0.007 10 30 ABEEMO C=C[C@@H]([NH3+])C(=O)OC 36419594 166214657 /nfs/dbraw/zinc/21/46/57/166214657.db2.gz ZAPSZMYDFDVSLO-SCSAIBSYSA-N 1 1 115.132 -0.327 10 30 ABEEMO C=C[C@@H]([NH3+])CN 39246535 166215392 /nfs/dbraw/zinc/21/53/92/166215392.db2.gz CERVUYGDADTULU-SCSAIBSYSA-N 1 1 86.138 -0.542 10 30 in-vitro ABEEMO C=C[C@H](C)N1CC[NH2+]CC1=O 217680124 166216845 /nfs/dbraw/zinc/21/68/45/166216845.db2.gz JDJVLZDSNBYXQZ-ZETCQYMHSA-N 1 1 154.213 -0.007 10 30 ABEEMO C=C[C@H]([NH3+])CN 39246533 166219980 /nfs/dbraw/zinc/21/99/80/166219980.db2.gz CERVUYGDADTULU-BYPYZUCNSA-N 1 1 86.138 -0.542 10 30 in-vitro ABEEMO CC(=O)NCC[NH2+]C[C@@H](C)C#N 35133394 166271607 /nfs/dbraw/zinc/27/16/07/166271607.db2.gz DANNBTCZBNGMGZ-ZETCQYMHSA-N 1 1 169.228 -0.128 10 30 ABEEMO CC(=O)NCC[NH2+]C[C@H](C)C#N 35133393 166272233 /nfs/dbraw/zinc/27/22/33/166272233.db2.gz DANNBTCZBNGMGZ-SSDOTTSWSA-N 1 1 169.228 -0.128 10 30 ABEEMO CC(=O)NCC[NH2+]CCC#N 35133390 166272552 /nfs/dbraw/zinc/27/25/52/166272552.db2.gz COZOJINBZZQIIH-UHFFFAOYSA-N 1 1 155.201 -0.374 10 30 ABEEMO CC(=O)Nn1cnc(C(=[NH2+])C#N)c1N 5500760 166284933 /nfs/dbraw/zinc/28/49/33/166284933.db2.gz SMFCYZAMIZWLAY-UHFFFAOYSA-N 1 1 192.182 -0.553 10 30 ABEEMO C[N@H+](CC=O)[C@@H]1CCOC1 133577629 343922777 /nfs/dbraw/zinc/92/27/77/343922777.db2.gz LWMONIRDVKHIKM-SSDOTTSWSA-N 1 1 143.186 -0.094 10 30 ABEEMO C[N@@H+](CC=O)[C@@H]1CCOC1 133577629 343922778 /nfs/dbraw/zinc/92/27/78/343922778.db2.gz LWMONIRDVKHIKM-SSDOTTSWSA-N 1 1 143.186 -0.094 10 30 ABEEMO C[N@H+](CC=O)[C@H]1CCOC1 133577854 343922829 /nfs/dbraw/zinc/92/28/29/343922829.db2.gz LWMONIRDVKHIKM-ZETCQYMHSA-N 1 1 143.186 -0.094 10 30 ABEEMO C[N@@H+](CC=O)[C@H]1CCOC1 133577854 343922830 /nfs/dbraw/zinc/92/28/30/343922830.db2.gz LWMONIRDVKHIKM-ZETCQYMHSA-N 1 1 143.186 -0.094 10 30 ABEEMO CC[N@H+](C)C/C(N)=N/O 37078871 167139029 /nfs/dbraw/zinc/13/90/29/167139029.db2.gz ZKSABLHWCRGLIJ-UHFFFAOYSA-N 1 1 131.179 -0.316 10 30 ABEEMO CC[N@@H+](C)C/C(N)=N/O 37078871 167139033 /nfs/dbraw/zinc/13/90/33/167139033.db2.gz ZKSABLHWCRGLIJ-UHFFFAOYSA-N 1 1 131.179 -0.316 10 30 ABEEMO CC[N@@H+](C)CC#CCO 39077581 167139411 /nfs/dbraw/zinc/13/94/11/167139411.db2.gz NYHUZCUBDRDZSP-UHFFFAOYSA-N 1 1 127.187 -0.066 10 30 ABEEMO CC[N@@H+](CC=O)CCO 50134598 167177654 /nfs/dbraw/zinc/17/76/54/167177654.db2.gz MPXNQPLQJYOTEA-UHFFFAOYSA-N 1 1 131.175 -0.501 10 30 ABEEMO CC[N@H+](CC=O)CCO 50134598 167177655 /nfs/dbraw/zinc/17/76/55/167177655.db2.gz MPXNQPLQJYOTEA-UHFFFAOYSA-N 1 1 131.175 -0.501 10 30 ABEEMO CCN(O)C(=O)C[NH+](C)C 39079597 167195698 /nfs/dbraw/zinc/19/56/98/167195698.db2.gz VCJKYCGJKSKTLH-UHFFFAOYSA-N 1 1 146.190 -0.214 10 30 ABEEMO CCNC(=[NH+]N)c1cnn(C)c1C 42035718 167196210 /nfs/dbraw/zinc/19/62/10/167196210.db2.gz JZHCHSGFSWIFGP-UHFFFAOYSA-N 1 1 181.243 -0.042 10 30 ABEEMO CC[NH+]1CCN(CC=O)CC1 43803161 167212553 /nfs/dbraw/zinc/21/25/53/167212553.db2.gz NYAFZQXPHIBROO-UHFFFAOYSA-N 1 1 156.229 -0.177 10 30 ABEEMO CCOCCOC(=O)[C@@H]([NH3+])CS 48632706 167391248 /nfs/dbraw/zinc/39/12/48/167391248.db2.gz JHBSVTCTKSLWRI-LURJTMIESA-N 1 1 193.268 -0.177 10 30 ABEEMO CCOCCOC(=O)[C@H]([NH3+])CS 48632705 167391781 /nfs/dbraw/zinc/39/17/81/167391781.db2.gz JHBSVTCTKSLWRI-ZCFIWIBFSA-N 1 1 193.268 -0.177 10 30 ABEEMO C[NH+]1CCN(C(/C=N/O)=N/O)CC1 263584343 167911057 /nfs/dbraw/zinc/91/10/57/167911057.db2.gz QLEMOTCYLGXNGC-CDJQDVQCSA-N 1 1 186.215 -0.519 10 30 ABEEMO CN[C@@H](C#N)CN1CCC[N@@H+](C)CC1 45308322 168027688 /nfs/dbraw/zinc/02/76/88/168027688.db2.gz WRUDFYTYMFAMPV-JTQLQIEISA-N 1 1 196.298 -0.265 10 30 ABEEMO CN[C@@](C)(C#N)CN1CC[NH+](C)CC1 45175277 168045794 /nfs/dbraw/zinc/04/57/94/168045794.db2.gz CVZHHYFTYCIORX-JTQLQIEISA-N 1 1 196.298 -0.265 10 30 ABEEMO CN[C@H](C#N)CN1CCC[N@@H+](C)CC1 45308320 168047632 /nfs/dbraw/zinc/04/76/32/168047632.db2.gz WRUDFYTYMFAMPV-SNVBAGLBSA-N 1 1 196.298 -0.265 10 30 ABEEMO CN[C@](C)(C#N)CN1CC[NH+](C)CC1 45175279 168061453 /nfs/dbraw/zinc/06/14/53/168061453.db2.gz CVZHHYFTYCIORX-SNVBAGLBSA-N 1 1 196.298 -0.265 10 30 ABEEMO COC(=O)[C@@H]([NH3+])CCS 37737444 168107999 /nfs/dbraw/zinc/10/79/99/168107999.db2.gz GPBQMUGQGMBCNZ-BYPYZUCNSA-N 1 1 149.215 -0.193 10 30 ABEEMO COC(=O)[C@H]([NH3+])CCS 37737443 168119985 /nfs/dbraw/zinc/11/99/85/168119985.db2.gz GPBQMUGQGMBCNZ-SCSAIBSYSA-N 1 1 149.215 -0.193 10 30 ABEEMO COC(=O)[C@](C)([NH3+])CS 34075521 168124914 /nfs/dbraw/zinc/12/49/14/168124914.db2.gz KHCNYFGFJOBTEL-RXMQYKEDSA-N 1 1 149.215 -0.193 10 30 ABEEMO COC1CC[NH+](C/C(N)=N/O)CC1 37250373 168146468 /nfs/dbraw/zinc/14/64/68/168146468.db2.gz IMMAIEXSBRAFQA-UHFFFAOYSA-N 1 1 187.243 -0.156 10 30 ABEEMO COCC[N@@H+](C)C[C@@H](C)/C(N)=N\O 42459352 168158918 /nfs/dbraw/zinc/15/89/18/168158918.db2.gz KILWTYOMKFSELT-SSDOTTSWSA-N 1 1 189.259 -0.053 10 30 ABEEMO COCC[N@@H+](C)CC/C(N)=N/O 19834051 168158922 /nfs/dbraw/zinc/15/89/22/168158922.db2.gz JMUCPFBMBXAXJH-UHFFFAOYSA-N 1 1 175.232 -0.299 10 30 ABEEMO CON=C1CNC[C@H]1C[NH3+] 256014807 168201118 /nfs/dbraw/zinc/20/11/18/168201118.db2.gz YZBFISOEIGOFAF-RXMQYKEDSA-N 1 1 143.190 -0.833 10 30 ABEEMO CON=C1CNC[C@@H]1C[NH3+] 256014808 168201134 /nfs/dbraw/zinc/20/11/34/168201134.db2.gz YZBFISOEIGOFAF-YFKPBYRVSA-N 1 1 143.190 -0.833 10 30 ABEEMO CS(=O)(=O)CCC[NH2+]CCC#N 38048157 168292523 /nfs/dbraw/zinc/29/25/23/168292523.db2.gz GLJKLXLDXQTNSL-UHFFFAOYSA-N 1 1 190.268 -0.076 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+](C)CCO 43516091 168317238 /nfs/dbraw/zinc/31/72/38/168317238.db2.gz HYIHQDMTXROIDX-YFKPBYRVSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)CCO 43516091 168317240 /nfs/dbraw/zinc/31/72/40/168317240.db2.gz HYIHQDMTXROIDX-YFKPBYRVSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@@H](/C(N)=N/O)[NH+]1CCC(O)CC1 43515879 168317769 /nfs/dbraw/zinc/31/77/69/168317769.db2.gz RBWPWKVFGRNKEC-LURJTMIESA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](/C(N)=N/O)[NH+](C)C 44427415 168318414 /nfs/dbraw/zinc/31/84/14/168318414.db2.gz JAPZVNKSUSWNSN-BYPYZUCNSA-N 1 1 131.179 -0.317 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCC[C@@H]1CO 43516142 168318497 /nfs/dbraw/zinc/31/84/97/168318497.db2.gz BGFWAFVHBVASOW-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](C#N)C[NH2+]C(C)(C)C(N)=O 40675001 168319659 /nfs/dbraw/zinc/31/96/59/168319659.db2.gz KVGPSAGOLQFMJE-LURJTMIESA-N 1 1 169.228 0.000 10 30 ABEEMO C[C@@H](C#N)CNC(=O)[C@@H]1CSC[NH2+]1 54158080 168319706 /nfs/dbraw/zinc/31/97/06/168319706.db2.gz FXBCWUGEURDTEQ-BQBZGAKWSA-N 1 1 199.279 -0.075 10 30 ABEEMO C[C@@H](C#N)CNC(=O)[C@H]1CSC[NH2+]1 54158082 168320111 /nfs/dbraw/zinc/32/01/11/168320111.db2.gz FXBCWUGEURDTEQ-NKWVEPMBSA-N 1 1 199.279 -0.075 10 30 ABEEMO C[C@@H](C#N)CN1CC[NH+](CCO)CC1 31945874 168320363 /nfs/dbraw/zinc/32/03/63/168320363.db2.gz ZCYXGZDDNRWDGH-JTQLQIEISA-N 1 1 197.282 -0.244 10 30 ABEEMO C[C@@H](C#N)C(=O)N[C@H]1CC[N@@H+](C)C1 44824908 168320797 /nfs/dbraw/zinc/32/07/97/168320797.db2.gz AFPFODRYZYRWGQ-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H](C#N)C(=O)N[C@@H]1CC[N@@H+](C)C1 44824906 168320833 /nfs/dbraw/zinc/32/08/33/168320833.db2.gz AFPFODRYZYRWGQ-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H](C#N)C[N@H+](C)CCC(N)=O 42324375 168320850 /nfs/dbraw/zinc/32/08/50/168320850.db2.gz ABKUVCASRIQALJ-ZETCQYMHSA-N 1 1 169.228 -0.047 10 30 ABEEMO C[C@@H](C#N)C[N@@H+](C)CCC(N)=O 42324375 168320852 /nfs/dbraw/zinc/32/08/52/168320852.db2.gz ABKUVCASRIQALJ-ZETCQYMHSA-N 1 1 169.228 -0.047 10 30 ABEEMO C[C@@H](C(=O)NO)[NH+](C)C 39077941 168325460 /nfs/dbraw/zinc/32/54/60/168325460.db2.gz RHTZVCSESVRIPP-BYPYZUCNSA-N 1 1 132.163 -0.558 10 30 ABEEMO C[C@@H](C(N)=O)[NH+]1CCC(=NO)CC1 20421892 168328858 /nfs/dbraw/zinc/32/88/58/168328858.db2.gz VFEZNLJIMHQGAL-LURJTMIESA-N 1 1 185.227 -0.214 10 30 ABEEMO C[C@@H](CNCC(=O)NCC#N)[NH+](C)C 45107710 168348212 /nfs/dbraw/zinc/34/82/12/168348212.db2.gz LWHJKTWULZJXMF-QMMMGPOBSA-N 1 1 198.270 -0.834 10 30 ABEEMO Cn1cc(NC(=N)NC(N)=[NH2+])cn1 26510233 169040181 /nfs/dbraw/zinc/04/01/81/169040181.db2.gz UNBACVNBSQAWKX-UHFFFAOYSA-N 1 1 181.203 -0.960 10 30 ABEEMO Cn1cnc(C(=[NH2+])C#N)c1N 39079928 169053510 /nfs/dbraw/zinc/05/35/10/169053510.db2.gz IMXRIYVTODYAFA-UHFFFAOYSA-N 1 1 149.157 -0.106 10 30 ABEEMO Cn1c[nH+]c(/C=N/C#N)c1N 38767015 169053773 /nfs/dbraw/zinc/05/37/73/169053773.db2.gz UIJPXKOMXXXQNC-XNWCZRBMSA-N 1 1 149.157 -0.098 10 30 ABEEMO Cn1nc(C#N)c2c1CC[NH2+]C2 82813566 169060434 /nfs/dbraw/zinc/06/04/34/169060434.db2.gz SJTQLTLYTJRCJF-UHFFFAOYSA-N 1 1 162.196 -0.063 10 30 ABEEMO Cn1ncc(Cl)c1C(N)=[NH+]N 75851682 169065178 /nfs/dbraw/zinc/06/51/78/169065178.db2.gz MVOFFOBQZBCBMP-UHFFFAOYSA-N 1 1 173.607 -0.348 10 30 ABEEMO N#CCCNC(=O)[C@@H]1CSC[NH2+]1 36667440 169094278 /nfs/dbraw/zinc/09/42/78/169094278.db2.gz OUACXUMQXZRESH-LURJTMIESA-N 1 1 185.252 -0.321 10 30 ABEEMO N#CCCNC(=O)[C@H]1CSC[NH2+]1 36667439 169094408 /nfs/dbraw/zinc/09/44/08/169094408.db2.gz OUACXUMQXZRESH-ZCFIWIBFSA-N 1 1 185.252 -0.321 10 30 ABEEMO N#CCN1CCNCC[NH2+]CC1 34527605 169096468 /nfs/dbraw/zinc/09/64/68/169096468.db2.gz XDUGYGAAFBEXCE-UHFFFAOYSA-N 1 1 168.244 -0.995 10 30 ABEEMO N#CCNCCC[NH+]1CCOCC1 37389671 169097815 /nfs/dbraw/zinc/09/78/15/169097815.db2.gz ORNVYRYOSNGXJW-UHFFFAOYSA-N 1 1 183.255 -0.178 10 30 ABEEMO N#CCn1nc(C#N)c2c1CC[NH2+]C2 82813569 169105196 /nfs/dbraw/zinc/10/51/96/169105196.db2.gz DTXRUQHOPAFYTB-UHFFFAOYSA-N 1 1 187.206 -0.076 10 30 ABEEMO N#CCc1noc(C[NH3+])n1 73640796 169105755 /nfs/dbraw/zinc/10/57/55/169105755.db2.gz FFABKLQFFXFUCX-UHFFFAOYSA-N 1 1 138.130 -0.406 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[NH+](CCO)CCO 40750637 169107488 /nfs/dbraw/zinc/10/74/88/169107488.db2.gz WPDDDHTUEJEVLG-UWVGGRQHSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#C[C@@H]1CCC[C@H]1[NH+](CCO)CCO 40750635 169108909 /nfs/dbraw/zinc/10/89/09/169108909.db2.gz WPDDDHTUEJEVLG-VHSXEESVSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#C[C@H]1CCC[C@@H]1[NH+](CCO)CCO 40750636 169111619 /nfs/dbraw/zinc/11/16/19/169111619.db2.gz WPDDDHTUEJEVLG-ZJUUUORDSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#C[C@H]1CCC[C@H]1[NH+](CCO)CCO 40750634 169111783 /nfs/dbraw/zinc/11/17/83/169111783.db2.gz WPDDDHTUEJEVLG-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#Cc1c[nH]nc1NC(N)=[NH2+] 34075525 169115401 /nfs/dbraw/zinc/11/54/01/169115401.db2.gz PXQZSIPSLMSSMH-UHFFFAOYSA-N 1 1 150.145 -0.413 10 30 ABEEMO N#Cc1cccnc1[C@H]([NH3+])CO 76136088 169126526 /nfs/dbraw/zinc/12/65/26/169126526.db2.gz TZHUNRPEUBEQRC-SSDOTTSWSA-N 1 1 163.180 -0.055 10 30 ABEEMO N#Cc1cccnc1[C@@H]([NH3+])CO 76136089 169127238 /nfs/dbraw/zinc/12/72/38/169127238.db2.gz TZHUNRPEUBEQRC-ZETCQYMHSA-N 1 1 163.180 -0.055 10 30 ABEEMO N#Cc1c[nH+]c(NN)nc1N 72417445 169128333 /nfs/dbraw/zinc/12/83/33/169128333.db2.gz XYVHQJPESYBHTM-UHFFFAOYSA-N 1 1 150.145 -0.784 10 30 ABEEMO N#Cc1nn(CCO)c2c1C[NH2+]CC2 82813573 169131174 /nfs/dbraw/zinc/13/11/74/169131174.db2.gz VDKVKNFKZCGYNM-UHFFFAOYSA-N 1 1 192.222 -0.607 10 30 ABEEMO N/C(C[N@@H+]1CCC[C@H](CO)C1)=N\O 35150646 169132690 /nfs/dbraw/zinc/13/26/90/169132690.db2.gz SYXQKNNBLRPFAG-ZETCQYMHSA-N 1 1 187.243 -0.563 10 30 ABEEMO N/C(C[N@H+]1CCC[C@H](CO)C1)=N\O 35150646 169132692 /nfs/dbraw/zinc/13/26/92/169132692.db2.gz SYXQKNNBLRPFAG-ZETCQYMHSA-N 1 1 187.243 -0.563 10 30 ABEEMO N/C(=N\O)NCc1cn[nH]c1 52834723 169132858 /nfs/dbraw/zinc/13/28/58/169132858.db2.gz VCPWTGJUPQVPNN-UHFFFAOYSA-N 1 1 155.161 -0.797 10 30 ABEEMO NC(NCc1cn[nH]c1)=[NH+]O 52834723 169132859 /nfs/dbraw/zinc/13/28/59/169132859.db2.gz VCPWTGJUPQVPNN-UHFFFAOYSA-N 1 1 155.161 -0.797 10 30 ABEEMO N/C(NCc1cn[nH]c1)=[NH+]\O 52834723 169132860 /nfs/dbraw/zinc/13/28/60/169132860.db2.gz VCPWTGJUPQVPNN-UHFFFAOYSA-N 1 1 155.161 -0.797 10 30 ABEEMO N/C(=[NH+]\O)N(CCO)C1CC1 52834755 169132949 /nfs/dbraw/zinc/13/29/49/169132949.db2.gz YPSIOCDBJKUARH-UHFFFAOYSA-N 1 1 159.189 -0.853 10 30 ABEEMO N/C(C[N@@H+]1CCC[C@@H](CO)C1)=N\O 35150647 169133396 /nfs/dbraw/zinc/13/33/96/169133396.db2.gz SYXQKNNBLRPFAG-SSDOTTSWSA-N 1 1 187.243 -0.563 10 30 ABEEMO N/C(C[N@H+]1CCC[C@@H](CO)C1)=N\O 35150647 169133399 /nfs/dbraw/zinc/13/33/99/169133399.db2.gz SYXQKNNBLRPFAG-SSDOTTSWSA-N 1 1 187.243 -0.563 10 30 ABEEMO N/C(C[NH+]1CCC(CO)CC1)=N\O 36720966 169133450 /nfs/dbraw/zinc/13/34/50/169133450.db2.gz ISBFRWGBYOEUSU-UHFFFAOYSA-N 1 1 187.243 -0.563 10 30 ABEEMO NC(=O)C1CC[NH+](CC=O)CC1 20443938 169148230 /nfs/dbraw/zinc/14/82/30/169148230.db2.gz OLIOVLKIUINUJU-UHFFFAOYSA-N 1 1 170.212 -0.617 10 30 ABEEMO NC(=O)CC1CC[NH+](CC=O)CC1 43803520 169148403 /nfs/dbraw/zinc/14/84/03/169148403.db2.gz RWQKHURKECXMTQ-UHFFFAOYSA-N 1 1 184.239 -0.227 10 30 ABEEMO NC(=O)[C@@H]1CCC[N@@H+](CC=O)C1 43803158 169160722 /nfs/dbraw/zinc/16/07/22/169160722.db2.gz BFLYITOASWDGNR-SSDOTTSWSA-N 1 1 170.212 -0.617 10 30 ABEEMO NC(=O)[C@H]1CCC[N@@H+](CC=O)C1 43803156 169163027 /nfs/dbraw/zinc/16/30/27/169163027.db2.gz BFLYITOASWDGNR-ZETCQYMHSA-N 1 1 170.212 -0.617 10 30 ABEEMO NC[C@@H]([NH3+])CS 32146592 169202365 /nfs/dbraw/zinc/20/23/65/169202365.db2.gz KFCAJDUOSGKVSB-GSVOUGTGSA-N 1 1 106.194 -0.798 10 30 ABEEMO [NH3+]C[C@@H]1CCN(CCC=O)C1 62541854 169208938 /nfs/dbraw/zinc/20/89/38/169208938.db2.gz XZYYSVQWGYIUFJ-QMMMGPOBSA-N 1 1 156.229 -0.144 10 30 ABEEMO NC[C@H]([NH3+])CS 32146597 169211433 /nfs/dbraw/zinc/21/14/33/169211433.db2.gz KFCAJDUOSGKVSB-VKHMYHEASA-N 1 1 106.194 -0.798 10 30 ABEEMO [NH3+]C[C@H]1CCN(CCC=O)C1 62541856 169216084 /nfs/dbraw/zinc/21/60/84/169216084.db2.gz XZYYSVQWGYIUFJ-MRVPVSSYSA-N 1 1 156.229 -0.144 10 30 ABEEMO [NH3+][C@@H](CS)c1nnc(CO)o1 83340216 169247565 /nfs/dbraw/zinc/24/75/65/169247565.db2.gz XMDKEKLHFOFECX-VKHMYHEASA-N 1 1 175.213 -0.509 10 30 ABEEMO [NH3+][C@H](C(=O)NO)c1ccc(O)cc1 35075537 169261930 /nfs/dbraw/zinc/26/19/30/169261930.db2.gz CGHJCSRMNSHBQI-ZETCQYMHSA-N 1 1 182.179 -0.103 10 30 ABEEMO O=C(CNC1=[NH+]CCS1)NC1CC1 36782632 169316192 /nfs/dbraw/zinc/31/61/92/169316192.db2.gz AXONSXNEEHWJAU-UHFFFAOYSA-N 1 1 199.279 -0.043 10 30 ABEEMO O=C(C[NH2+]Cc1cccnc1)NO 90741778 169320439 /nfs/dbraw/zinc/32/04/39/169320439.db2.gz YCSBHRAWPIRNFI-UHFFFAOYSA-N 1 1 181.195 -0.323 10 30 ABEEMO O=C1CC2(CC[NH2+]CC2)C(=O)N1O 34284815 169368970 /nfs/dbraw/zinc/36/89/70/169368970.db2.gz LKLNQUIYNITZRK-UHFFFAOYSA-N 1 1 184.195 -0.496 10 30 ABEEMO O=C1NCC[N@@H+]2C[C@@H](S)C[C@@H]12 39116128 169386212 /nfs/dbraw/zinc/38/62/12/169386212.db2.gz VMPDUQNBGNWFEU-WDSKDSINSA-N 1 1 172.253 -0.511 10 30 ABEEMO O=C1NCC[N@@H+]2C[C@H](S)C[C@@H]12 256006979 169386404 /nfs/dbraw/zinc/38/64/04/169386404.db2.gz VMPDUQNBGNWFEU-RITPCOANSA-N 1 1 172.253 -0.511 10 30 ABEEMO O=CC[N@H+]1CCC[C@H](CO)C1 50132126 169396710 /nfs/dbraw/zinc/39/67/10/169396710.db2.gz RHXCATYODRFULO-QMMMGPOBSA-N 1 1 157.213 -0.110 10 30 ABEEMO O=CC[N@@H+]1CCC[C@H](CO)C1 50132126 169396712 /nfs/dbraw/zinc/39/67/12/169396712.db2.gz RHXCATYODRFULO-QMMMGPOBSA-N 1 1 157.213 -0.110 10 30 ABEEMO O=CC[NH+]1CCC(CO)CC1 50131961 169396800 /nfs/dbraw/zinc/39/68/00/169396800.db2.gz LAQGSKKPZYTWEJ-UHFFFAOYSA-N 1 1 157.213 -0.110 10 30 ABEEMO O=CCN1CC[NH+](C2CC2)CC1 43803457 169396808 /nfs/dbraw/zinc/39/68/08/169396808.db2.gz JEOAGDVSWGIHSJ-UHFFFAOYSA-N 1 1 168.240 -0.035 10 30 ABEEMO O=CC[N@H+]1CCC[C@@H](CO)C1 50132127 169396917 /nfs/dbraw/zinc/39/69/17/169396917.db2.gz RHXCATYODRFULO-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO O=CC[N@@H+]1CCC[C@@H](CO)C1 50132127 169396918 /nfs/dbraw/zinc/39/69/18/169396918.db2.gz RHXCATYODRFULO-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO O=CC[NH+]1CCC(O)CC1 50132289 169396955 /nfs/dbraw/zinc/39/69/55/169396955.db2.gz DEEOVMQRKBNTLX-UHFFFAOYSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CN1CC[NH+](CCS)CC1 39113907 169398878 /nfs/dbraw/zinc/39/88/78/169398878.db2.gz VYHIASUJYCUHOC-UHFFFAOYSA-N 1 1 174.269 -0.310 10 30 ABEEMO N#CCC[NH2+]C[C@H]1COCCO1 38061871 171042651 /nfs/dbraw/zinc/04/26/51/171042651.db2.gz BALDBWSALODMCB-QMMMGPOBSA-N 1 1 170.212 -0.095 10 30 ABEEMO N#CCC[NH2+]C[C@@H]1COCCO1 38061870 171042718 /nfs/dbraw/zinc/04/27/18/171042718.db2.gz BALDBWSALODMCB-MRVPVSSYSA-N 1 1 170.212 -0.095 10 30 ABEEMO C#C[C@@H]([NH3+])CC(F)(F)CN 3647269 171044230 /nfs/dbraw/zinc/04/42/30/171044230.db2.gz QSJHCTOZEMYUJJ-RXMQYKEDSA-N 1 1 148.156 -0.069 10 30 ABEEMO C[C@H]1CC[C@@H](C)[N@@H+]1CC(=O)[N-]C(N)=[NH2+] 29390102 171048330 /nfs/dbraw/zinc/04/83/30/171048330.db2.gz DRNPFRCTVOAZDF-KNVOCYPGSA-N 1 1 198.270 -0.341 10 30 ABEEMO C[C@H]1CC[C@@H](C)[N@H+]1CC(=O)[N-]C(N)=[NH2+] 29390102 171048331 /nfs/dbraw/zinc/04/83/31/171048331.db2.gz DRNPFRCTVOAZDF-KNVOCYPGSA-N 1 1 198.270 -0.341 10 30 ABEEMO C[NH+]1CCC2(CC1)CC(=O)N(O)C2=O 34284793 171053747 /nfs/dbraw/zinc/05/37/47/171053747.db2.gz CKVYQURPCYORME-UHFFFAOYSA-N 1 1 198.222 -0.154 10 30 ABEEMO N#CCC[NH2+]CCC(N)=O 35207821 171058257 /nfs/dbraw/zinc/05/82/57/171058257.db2.gz GYLKVMGVIIZMOW-UHFFFAOYSA-N 1 1 141.174 -0.635 10 30 ABEEMO C=CCOC(=O)[C@@H]([NH3+])CS 39058238 171067845 /nfs/dbraw/zinc/06/78/45/171067845.db2.gz DVSVPBIMIUTWKK-YFKPBYRVSA-N 1 1 161.226 -0.027 10 30 ABEEMO N#CC(=[NH2+])c1ncn(N)c1N 39048511 171070971 /nfs/dbraw/zinc/07/09/71/171070971.db2.gz POFGDDYXLPRCEM-UHFFFAOYSA-N 1 1 150.145 -0.929 10 30 ABEEMO N#CCNC(=O)[C@H]1CSC[NH2+]1 40859944 171081356 /nfs/dbraw/zinc/08/13/56/171081356.db2.gz BHCQQWFBFGDPFY-RXMQYKEDSA-N 1 1 171.225 -0.711 10 30 ABEEMO N#CCNC(=O)[C@@H]1CSC[NH2+]1 40859946 171081504 /nfs/dbraw/zinc/08/15/04/171081504.db2.gz BHCQQWFBFGDPFY-YFKPBYRVSA-N 1 1 171.225 -0.711 10 30 ABEEMO C#CCN1CC[C@H](C[NH3+])C1 50247392 171096123 /nfs/dbraw/zinc/09/61/23/171096123.db2.gz YUZOGVDFPXCFMU-MRVPVSSYSA-N 1 1 138.214 -0.100 10 30 ABEEMO N#CCCC[NH2+]CCN 50523023 171096883 /nfs/dbraw/zinc/09/68/83/171096883.db2.gz BSWAJDSLFWCWLJ-UHFFFAOYSA-N 1 1 127.191 -0.162 10 30 ABEEMO N/C(=[NH+]/O)N1CCC[C@@H]1CO 52834450 171098503 /nfs/dbraw/zinc/09/85/03/171098503.db2.gz BBMKZKLCJDMSBG-RXMQYKEDSA-N 1 1 159.189 -0.853 10 30 ABEEMO CN(C[C@H](N)C#N)[C@@H]1CCC[N@@H+](C)C1 53248036 171098609 /nfs/dbraw/zinc/09/86/09/171098609.db2.gz OPUMHIFIOIRDNI-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO N/C(=[NH+]/O)N1CCC[C@H]1CO 52834452 171098756 /nfs/dbraw/zinc/09/87/56/171098756.db2.gz BBMKZKLCJDMSBG-YFKPBYRVSA-N 1 1 159.189 -0.853 10 30 ABEEMO N/C(=N/O)N1CC[NH+](CC2CC2)CC1 52834795 171098874 /nfs/dbraw/zinc/09/88/74/171098874.db2.gz FXULRSQQYSAODN-UHFFFAOYSA-N 1 1 198.270 -0.282 10 30 ABEEMO CN(C)c1ncc(C(N)=[NH+]N)cn1 75851451 171115210 /nfs/dbraw/zinc/11/52/10/171115210.db2.gz AOPXZHDRUWMINU-UHFFFAOYSA-N 1 1 180.215 -0.878 10 30 ABEEMO N#CCC[NH2+]CCOCCO 41620065 171146435 /nfs/dbraw/zinc/14/64/35/171146435.db2.gz FHFAKHMLUSDITQ-UHFFFAOYSA-N 1 1 158.201 -0.501 10 30 ABEEMO C=C(Br)C[NH2+]CC(N)=O 37681156 171152397 /nfs/dbraw/zinc/15/23/97/171152397.db2.gz HALGSSLIQNXTPL-UHFFFAOYSA-N 1 1 193.044 -0.030 10 30 ABEEMO C#CCC[N@H+](C)C[C@H](O)COC 50116961 171155823 /nfs/dbraw/zinc/15/58/23/171155823.db2.gz APNCMRLIIFZHRR-VIFPVBQESA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CCC[N@H+](C)C[C@@H](O)COC 50116964 171155884 /nfs/dbraw/zinc/15/58/84/171155884.db2.gz APNCMRLIIFZHRR-SECBINFHSA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](O)C1 39073865 171176649 /nfs/dbraw/zinc/17/66/49/171176649.db2.gz HNZAITVCMOWUMH-SSDOTTSWSA-N 1 1 125.171 -0.314 10 30 ABEEMO C#CCC[N@@H+](C)CCO 39077553 171176680 /nfs/dbraw/zinc/17/66/80/171176680.db2.gz VDXCQWFSLPERMO-UHFFFAOYSA-N 1 1 127.187 -0.066 10 30 ABEEMO CC#Cc1nnc([C@H]([NH3+])[C@H](C)O)o1 83340541 171181174 /nfs/dbraw/zinc/18/11/74/171181174.db2.gz QCSFOOUJZGNISA-CAHLUQPWSA-N 1 1 181.195 -0.178 10 30 ABEEMO N#CCCNCCN1CC[NH2+]CC1 22590339 171182305 /nfs/dbraw/zinc/18/23/05/171182305.db2.gz NSYHEQFRUDHVBP-UHFFFAOYSA-N 1 1 182.271 -0.605 10 30 ABEEMO C=CCOC(=O)[C@@H]([NH3+])[C@@H](C)O 34259672 171184388 /nfs/dbraw/zinc/18/43/88/171184388.db2.gz WXYIWMJGKVSVHL-RITPCOANSA-N 1 1 159.185 -0.576 10 30 ABEEMO C#CCOC(=O)[C@H](C)[NH3+] 39072724 171188256 /nfs/dbraw/zinc/18/82/56/171188256.db2.gz BUWSVGDWXRLATH-YFKPBYRVSA-N 1 1 127.143 -0.490 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](O)C1 39073866 171188990 /nfs/dbraw/zinc/18/89/90/171188990.db2.gz HNZAITVCMOWUMH-ZETCQYMHSA-N 1 1 125.171 -0.314 10 30 ABEEMO C=CCOC(=O)C[NH3+] 44709681 171190235 /nfs/dbraw/zinc/19/02/35/171190235.db2.gz PNEADEFBQNPUOW-UHFFFAOYSA-N 1 1 115.132 -0.326 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](C[NH3+])C1 50247394 171192283 /nfs/dbraw/zinc/19/22/83/171192283.db2.gz YUZOGVDFPXCFMU-QMMMGPOBSA-N 1 1 138.214 -0.100 10 30 ABEEMO C#CCN1CC[C@@H](C[NH3+])C1 50247394 171192285 /nfs/dbraw/zinc/19/22/85/171192285.db2.gz YUZOGVDFPXCFMU-QMMMGPOBSA-N 1 1 138.214 -0.100 10 30 ABEEMO CC#CC[N@@H+](C)CCO 51666348 171193173 /nfs/dbraw/zinc/19/31/73/171193173.db2.gz BONJOHFULPJCDM-UHFFFAOYSA-N 1 1 127.187 -0.066 10 30 ABEEMO C=C(CNC)C[NH2+]C 75518842 171195588 /nfs/dbraw/zinc/19/55/88/171195588.db2.gz RMUDJWFPRXVROG-UHFFFAOYSA-N 1 1 114.192 -0.019 10 30 ABEEMO C#C[C@@H](C)[NH2+]CCN 34452278 171212774 /nfs/dbraw/zinc/21/27/74/171212774.db2.gz CBBYDXIJLXIGFQ-ZCFIWIBFSA-N 1 1 112.176 -0.444 10 30 ABEEMO C=CCOC(=O)[C@@H]([NH3+])CO 34345599 171226129 /nfs/dbraw/zinc/22/61/29/171226129.db2.gz CFWMPSXXXIYZOW-YFKPBYRVSA-N 1 1 145.158 -0.965 10 30 ABEEMO C#C[C@@H](C[C@@H]1CN(C)CCN1C)[NH2+]C 149589846 344068124 /nfs/dbraw/zinc/06/81/24/344068124.db2.gz OIYQIGRSJOOHGO-WDEREUQCSA-N 1 1 195.310 -0.157 10 30 ABEEMO C#C[C@H](C[C@H]1CN(C)CCN1C)[NH2+]C 149590043 344068138 /nfs/dbraw/zinc/06/81/38/344068138.db2.gz OIYQIGRSJOOHGO-MNOVXSKESA-N 1 1 195.310 -0.157 10 30 ABEEMO C#C[C@H](C[C@@H]1CN(C)CCN1C)[NH2+]C 149589690 344068151 /nfs/dbraw/zinc/06/81/51/344068151.db2.gz OIYQIGRSJOOHGO-GHMZBOCLSA-N 1 1 195.310 -0.157 10 30 ABEEMO CNC(=[NH+]N)N1CC[C@H](N(C)C)C1 164709445 344250633 /nfs/dbraw/zinc/25/06/33/344250633.db2.gz AGONTLKBPBRNMX-ZETCQYMHSA-N 1 1 185.275 -0.929 10 30 ABEEMO CC#CCNC(=O)[C@H]1CSC[NH2+]1 167914410 344317230 /nfs/dbraw/zinc/31/72/30/344317230.db2.gz KYGIDWOGPFJJAH-SSDOTTSWSA-N 1 1 184.264 -0.212 10 30 ABEEMO CC#CCNC(=O)[C@@H]1CSC[NH2+]1 167914326 344317235 /nfs/dbraw/zinc/31/72/35/344317235.db2.gz KYGIDWOGPFJJAH-ZETCQYMHSA-N 1 1 184.264 -0.212 10 30 ABEEMO C#CC[NH+](CC#C)CCO 214957285 344384393 /nfs/dbraw/zinc/38/43/93/344384393.db2.gz IJLNXLSDZGFZHU-UHFFFAOYSA-N 1 1 137.182 -0.453 10 30 ABEEMO C#CCCNN1CC[NH+](C)CC1 215069414 344385446 /nfs/dbraw/zinc/38/54/46/344385446.db2.gz QWBZKHULSNQQDA-UHFFFAOYSA-N 1 1 167.256 -0.238 10 30 ABEEMO CC[C@@H]1CN(C[C@@H](N)C#N)CC[N@H+]1C 216612988 344398821 /nfs/dbraw/zinc/39/88/21/344398821.db2.gz XIZYJSURAOUCFV-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+]1CCC[C@@H](O)C1 221222329 344440037 /nfs/dbraw/zinc/44/00/37/344440037.db2.gz KTEPDUJYAOIQAL-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C#C[C@H](N)[C@@H]1C[N@@H+](C)CCN1C 226069577 344492166 /nfs/dbraw/zinc/49/21/66/344492166.db2.gz FLTJPPGJLOFFCJ-IUCAKERBSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#C[C@H](N)[C@@H]1C[N@H+](C)CCN1C 226069577 344492167 /nfs/dbraw/zinc/49/21/67/344492167.db2.gz FLTJPPGJLOFFCJ-IUCAKERBSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#CC[C@H](O)[C@H]1CN(C)CC[N@H+]1C 226061552 344492173 /nfs/dbraw/zinc/49/21/73/344492173.db2.gz JTTLGPLYSNGILJ-ZJUUUORDSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@@H+](C)CCN1C 226061552 344492174 /nfs/dbraw/zinc/49/21/74/344492174.db2.gz JTTLGPLYSNGILJ-ZJUUUORDSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@H+](C)CCN1C 226061552 344492175 /nfs/dbraw/zinc/49/21/75/344492175.db2.gz JTTLGPLYSNGILJ-ZJUUUORDSA-N 1 1 182.267 -0.384 10 30 ABEEMO C[C@H]1C[N@H+](C)CC[C@@H]1N/C(N)=N\O 229669015 344610593 /nfs/dbraw/zinc/61/05/93/344610593.db2.gz SOVBREBYJOKQAQ-BQBZGAKWSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H]1C[N@@H+](C)CC[C@@H]1N/C(N)=N\O 229669015 344610594 /nfs/dbraw/zinc/61/05/94/344610594.db2.gz SOVBREBYJOKQAQ-BQBZGAKWSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H](N/C(N)=N/O)c1cn[nH]c1 229793084 344615887 /nfs/dbraw/zinc/61/58/87/344615887.db2.gz AOWZRBIAPIJWKP-BYPYZUCNSA-N 1 1 169.188 -0.236 10 30 ABEEMO C[C@H](NC(N)=[NH+]O)c1cn[nH]c1 229793084 344615889 /nfs/dbraw/zinc/61/58/89/344615889.db2.gz AOWZRBIAPIJWKP-BYPYZUCNSA-N 1 1 169.188 -0.236 10 30 ABEEMO C[C@H](N/C(N)=[NH+]/O)c1cn[nH]c1 229793084 344615891 /nfs/dbraw/zinc/61/58/91/344615891.db2.gz AOWZRBIAPIJWKP-BYPYZUCNSA-N 1 1 169.188 -0.236 10 30 ABEEMO C#C[C@H](CC)NC(=O)[C@@H]1COCC[NH2+]1 229985283 344622325 /nfs/dbraw/zinc/62/23/25/344622325.db2.gz YQKRRSSAAYLMEN-BDAKNGLRSA-N 1 1 196.250 -0.497 10 30 ABEEMO C#C[C@H](CC)NC(=O)[C@H]1COCC[NH2+]1 229985290 344622331 /nfs/dbraw/zinc/62/23/31/344622331.db2.gz YQKRRSSAAYLMEN-RKDXNWHRSA-N 1 1 196.250 -0.497 10 30 ABEEMO C[C@H]1CC[N@H+](CC=O)C[C@@H]1O 230275062 344630319 /nfs/dbraw/zinc/63/03/19/344630319.db2.gz YMPNXEMXUKWLMS-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@@H+](CC=O)C[C@@H]1O 230275062 344630320 /nfs/dbraw/zinc/63/03/20/344630320.db2.gz YMPNXEMXUKWLMS-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1CC[N@H+](CC=O)C[C@@H]1O 230275059 344630406 /nfs/dbraw/zinc/63/04/06/344630406.db2.gz YMPNXEMXUKWLMS-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1CC[N@@H+](CC=O)C[C@@H]1O 230275059 344630408 /nfs/dbraw/zinc/63/04/08/344630408.db2.gz YMPNXEMXUKWLMS-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C#C[C@H](NN)[C@H]1CSCC[N@H+]1C 234318709 344717532 /nfs/dbraw/zinc/71/75/32/344717532.db2.gz IQHLSILLATYDAB-JGVFFNPUSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#C[C@H](NN)[C@H]1CSCC[N@@H+]1C 234318709 344717534 /nfs/dbraw/zinc/71/75/34/344717534.db2.gz IQHLSILLATYDAB-JGVFFNPUSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#CC[C@@H](NN)[C@H]1CSCC[N@@H+]1C 234311295 344717548 /nfs/dbraw/zinc/71/75/48/344717548.db2.gz PNOUFTFHUCRIBF-RKDXNWHRSA-N 1 1 199.323 -0.111 10 30 ABEEMO CN[C@@H](C#N)CN1CC[N@@H+](C)C[C@@H]1C 234457664 344721390 /nfs/dbraw/zinc/72/13/90/344721390.db2.gz WCIKWYKDPMCCST-UWVGGRQHSA-N 1 1 196.298 -0.266 10 30 ABEEMO CNC(=[NH+]N)c1c[nH]c(C)cc1=O 234513951 344722113 /nfs/dbraw/zinc/72/21/13/344722113.db2.gz IIJDEDXZYXEPBQ-UHFFFAOYSA-N 1 1 180.211 -0.477 10 30 ABEEMO C#CC[C@@H](NN)[C@H]1C[N@H+](C)CCN1C 234331446 344717880 /nfs/dbraw/zinc/71/78/80/344717880.db2.gz LVJYIQYACITVAY-NXEZZACHSA-N 1 1 196.298 -0.913 10 30 ABEEMO CO[C@H]1CC[N@@H+](C/C(N)=N/O)C1 234794997 344727742 /nfs/dbraw/zinc/72/77/42/344727742.db2.gz MHJQOKPSAHTXGZ-LURJTMIESA-N 1 1 173.216 -0.547 10 30 ABEEMO C[C@@H]1C[N@H+](C)CCN1/C(N)=N/O 235465736 344750451 /nfs/dbraw/zinc/75/04/51/344750451.db2.gz VQYGWLOXXSQGMX-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1/C(N)=N/O 235465736 344750452 /nfs/dbraw/zinc/75/04/52/344750452.db2.gz VQYGWLOXXSQGMX-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1CC[C@@H](N)C#N 235477822 344750973 /nfs/dbraw/zinc/75/09/73/344750973.db2.gz MXGYMMJPURKERA-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1C[C@@H](N)C#N 235480832 344751004 /nfs/dbraw/zinc/75/10/04/344751004.db2.gz WZLLDGKKOQOTDG-BDAKNGLRSA-N 1 1 182.271 -0.527 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1C/C(N)=N/O 235576113 344756262 /nfs/dbraw/zinc/75/62/62/344756262.db2.gz IMUGYAOHEHFWAW-ZETCQYMHSA-N 1 1 186.259 -0.631 10 30 ABEEMO N/C(NCc1cccnn1)=[NH+]/O 236332781 344781975 /nfs/dbraw/zinc/78/19/75/344781975.db2.gz FSOWSUDKOAPEDF-UHFFFAOYSA-N 1 1 167.172 -0.730 10 30 ABEEMO C[C@H]1C[N@H+](CC=O)CC[C@H]1O 253174857 344928938 /nfs/dbraw/zinc/92/89/38/344928938.db2.gz DSKYLVDYXPQURL-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[N@@H+](CC=O)CC[C@H]1O 253174857 344928940 /nfs/dbraw/zinc/92/89/40/344928940.db2.gz DSKYLVDYXPQURL-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H](C#N)NC(=O)[C@H]1CC[N@@H+](C)C1 259353057 344948514 /nfs/dbraw/zinc/94/85/14/344948514.db2.gz IDDODOSBZKMLJZ-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[NH+]1C[C@H](O)[C@@H](O)C1 300059333 344969198 /nfs/dbraw/zinc/96/91/98/344969198.db2.gz PAWKSVWGUOMBMA-XKNYDFJKSA-N 1 1 196.250 -0.284 10 30 ABEEMO Cc1cc(NC(N)=[NH+]N)nn1C 300827459 345002962 /nfs/dbraw/zinc/00/29/62/345002962.db2.gz BUNFPJMYKHWJSG-UHFFFAOYSA-N 1 1 168.204 -0.671 10 30 ABEEMO CCn1ccc(NC(N)=[NH+]N)n1 300825646 345003051 /nfs/dbraw/zinc/00/30/51/345003051.db2.gz BJLQHOSJHBRRDH-UHFFFAOYSA-N 1 1 168.204 -0.497 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[NH2+]CC1 301016127 345026351 /nfs/dbraw/zinc/02/63/51/345026351.db2.gz IHFGBJFFJBPTOX-QMMMGPOBSA-N 1 1 184.239 -0.079 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CCC[NH2+]CC1 301016127 345026352 /nfs/dbraw/zinc/02/63/52/345026352.db2.gz IHFGBJFFJBPTOX-QMMMGPOBSA-N 1 1 184.239 -0.079 10 30 ABEEMO N/C(=[NH+]\O)N1Cc2c[nH]nc2C1 306179542 345070739 /nfs/dbraw/zinc/07/07/39/345070739.db2.gz ILFQRQFGVNXXFI-UHFFFAOYSA-N 1 1 167.172 -0.571 10 30 ABEEMO O=C(CC[N@H+]1CCC[C@@H](O)C1)NO 306183528 345074726 /nfs/dbraw/zinc/07/47/26/345074726.db2.gz ZIRXXMWTBYQDEA-SSDOTTSWSA-N 1 1 188.227 -0.661 10 30 ABEEMO C#C[C@@H](C[NH+]1CCC1)NN 306294371 345176058 /nfs/dbraw/zinc/17/60/58/345176058.db2.gz ALGJPIUTBZFMGD-ZETCQYMHSA-N 1 1 139.202 -0.843 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@H+]2CCC[C@@H]12 306402733 345263535 /nfs/dbraw/zinc/26/35/35/345263535.db2.gz RJAFRCGWQOUMGI-IUCAKERBSA-N 1 1 178.235 -0.028 10 30 ABEEMO C#CC(=O)N1CC[NH+](C2CC2)CC1 306383018 345248570 /nfs/dbraw/zinc/24/85/70/345248570.db2.gz BSKRXHBCFXIPLM-UHFFFAOYSA-N 1 1 178.235 -0.074 10 30 ABEEMO OC[C@H]1C[N@@H+](CCS)C[C@@H]1O 306470711 345333980 /nfs/dbraw/zinc/33/39/80/345333980.db2.gz QWCXHOVQHXYIHS-RQJHMYQMSA-N 1 1 177.269 -0.799 10 30 ABEEMO C#CCC[N@H+]1CCNC[C@@H](O)C1 306536042 345409101 /nfs/dbraw/zinc/40/91/01/345409101.db2.gz QDYAKFDUQTWBHJ-SECBINFHSA-N 1 1 168.240 -0.724 10 30 ABEEMO C#CC(=O)N[C@@H]1C[N@H+](C)C[C@H]1C 306710415 345563555 /nfs/dbraw/zinc/56/35/55/345563555.db2.gz MPUDSARIGCXDMJ-HTQZYQBOSA-N 1 1 166.224 -0.314 10 30 ABEEMO O[C@H]1COCC[N@@H+](CCS)C1 306833520 345645793 /nfs/dbraw/zinc/64/57/93/345645793.db2.gz OAJZTKJEHHRWGW-SSDOTTSWSA-N 1 1 177.269 -0.391 10 30 ABEEMO O[C@@H]1COCC[N@@H+](CCS)C1 306833521 345645861 /nfs/dbraw/zinc/64/58/61/345645861.db2.gz OAJZTKJEHHRWGW-ZETCQYMHSA-N 1 1 177.269 -0.391 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)c1cnn(C)n1 306834135 345646554 /nfs/dbraw/zinc/64/65/54/345646554.db2.gz PEVZOKGVDRMPTN-ZCFIWIBFSA-N 1 1 178.195 -0.652 10 30 ABEEMO CC(C)(C=O)[N@H+]1CCOC[C@@H](O)C1 306873124 345671596 /nfs/dbraw/zinc/67/15/96/345671596.db2.gz WULYMGOLSXZIDR-QMMMGPOBSA-N 1 1 187.239 -0.343 10 30 ABEEMO CC(C)(C=O)[N@H+]1CCOC[C@H](O)C1 306873123 345672075 /nfs/dbraw/zinc/67/20/75/345672075.db2.gz WULYMGOLSXZIDR-MRVPVSSYSA-N 1 1 187.239 -0.343 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](CCN(C)C)C1 307017213 345755543 /nfs/dbraw/zinc/75/55/43/345755543.db2.gz PSJFEIVZHRHIOL-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C[C@@H]1CC[C@H](O)C[N@@H+]1C/C(N)=N/O 307074894 345795264 /nfs/dbraw/zinc/79/52/64/345795264.db2.gz BQTCOQFFRQQCPV-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1[C@H](O)CCCN1/C(N)=[NH+]/O 307237386 345913515 /nfs/dbraw/zinc/91/35/15/345913515.db2.gz OJENIWKSIANOGS-PHDIDXHHSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@H+]1CC=O 307255306 345926758 /nfs/dbraw/zinc/92/67/58/345926758.db2.gz AOUSJMJLTRKLGV-RNFRBKRXSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@@H+]1C/C(N)=N/O 307265649 345935077 /nfs/dbraw/zinc/93/50/77/345935077.db2.gz BGMHOFBNURJRNU-NTSWFWBYSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@H+]1C/C(N)=N/O 307265649 345935078 /nfs/dbraw/zinc/93/50/78/345935078.db2.gz BGMHOFBNURJRNU-NTSWFWBYSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@@H+]1C/C(N)=N/O 307265672 345935085 /nfs/dbraw/zinc/93/50/85/345935085.db2.gz BGMHOFBNURJRNU-WDSKDSINSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@H+]1C/C(N)=N/O 307265672 345935086 /nfs/dbraw/zinc/93/50/86/345935086.db2.gz BGMHOFBNURJRNU-WDSKDSINSA-N 1 1 173.216 -0.812 10 30 ABEEMO C#CC[N@@H+](C)[C@@H](C)C(=O)NC 307297848 345954170 /nfs/dbraw/zinc/95/41/70/345954170.db2.gz SVSPASVULYRPSV-ZETCQYMHSA-N 1 1 154.213 -0.314 10 30 ABEEMO C#CC[N@H+](C)[C@@H](C)C(=O)NC 307297848 345954171 /nfs/dbraw/zinc/95/41/71/345954171.db2.gz SVSPASVULYRPSV-ZETCQYMHSA-N 1 1 154.213 -0.314 10 30 ABEEMO C#CC[N@@H+](C)[C@H](C)C(=O)NC 307297847 345954175 /nfs/dbraw/zinc/95/41/75/345954175.db2.gz SVSPASVULYRPSV-SSDOTTSWSA-N 1 1 154.213 -0.314 10 30 ABEEMO C#CC[N@H+](C)[C@H](C)C(=O)NC 307297847 345954176 /nfs/dbraw/zinc/95/41/76/345954176.db2.gz SVSPASVULYRPSV-SSDOTTSWSA-N 1 1 154.213 -0.314 10 30 ABEEMO CC[C@H]1C[N@@H+](CC=O)C[C@H]1O 307280469 345944351 /nfs/dbraw/zinc/94/43/51/345944351.db2.gz ZAARFGHUCARRLJ-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC[C@@H]1C[N@@H+](CC=O)C[C@@H]1O 307280470 345944355 /nfs/dbraw/zinc/94/43/55/345944355.db2.gz ZAARFGHUCARRLJ-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO CN/C(=[NH+]\C)N(C)[C@H]1CCN(C)C1 307291976 345951361 /nfs/dbraw/zinc/95/13/61/345951361.db2.gz COYMSZSLDIFSNR-QMMMGPOBSA-N 1 1 184.287 -0.173 10 30 ABEEMO C[C@H]1[C@H](C)C[N@@H+]1CC(=O)NCC#N 307313792 345965077 /nfs/dbraw/zinc/96/50/77/345965077.db2.gz UMNMBNXBVABHNS-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1[C@H](C)C[N@H+]1CC(=O)NCC#N 307313792 345965078 /nfs/dbraw/zinc/96/50/78/345965078.db2.gz UMNMBNXBVABHNS-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1C[N@H+](CC(=O)NCC#N)[C@H]1C 307313794 345965116 /nfs/dbraw/zinc/96/51/16/345965116.db2.gz UMNMBNXBVABHNS-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1C[N@@H+](CC(=O)NCC#N)[C@H]1C 307313794 345965117 /nfs/dbraw/zinc/96/51/17/345965117.db2.gz UMNMBNXBVABHNS-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1COCC[N@H+](C/C(N)=N/O)C1 307468877 346058882 /nfs/dbraw/zinc/05/88/82/346058882.db2.gz MPZUJXRXCBKCHP-SSDOTTSWSA-N 1 1 187.243 -0.299 10 30 ABEEMO C[C@H]1COCC[N@@H+](C/C(N)=N/O)C1 307468877 346058883 /nfs/dbraw/zinc/05/88/83/346058883.db2.gz MPZUJXRXCBKCHP-SSDOTTSWSA-N 1 1 187.243 -0.299 10 30 ABEEMO C[C@@H]1COCCC[N@@H+]1C/C(N)=N/O 307533568 346096628 /nfs/dbraw/zinc/09/66/28/346096628.db2.gz IIXBWZAUKAPRGX-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1COCCC[N@H+]1C/C(N)=N/O 307533568 346096630 /nfs/dbraw/zinc/09/66/30/346096630.db2.gz IIXBWZAUKAPRGX-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C#CCNC(=O)[C@H]1C[N@H+](C)C[C@@H]1C 307519899 346088180 /nfs/dbraw/zinc/08/81/80/346088180.db2.gz OSUYWEQMRVHFPU-IUCAKERBSA-N 1 1 180.251 -0.067 10 30 ABEEMO C#CCC(=O)[C@H]1[NH2+]CCO[C@H]1C 307560527 346112973 /nfs/dbraw/zinc/11/29/73/346112973.db2.gz QRIZJVFGBHIGFQ-CBAPKCEASA-N 1 1 167.208 -0.044 10 30 ABEEMO C[C@H]1C[C@H](CN/C(N)=N/O)C[N@@H+]1C 307574570 346122531 /nfs/dbraw/zinc/12/25/31/346122531.db2.gz HXUOZFYRAKMLPE-NKWVEPMBSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@@H+](CC=O)C1 307690205 346185712 /nfs/dbraw/zinc/18/57/12/346185712.db2.gz LXSRPFPDESQUQK-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1C[C@H]2C[C@@]2(O)C1 640480534 347553187 /nfs/dbraw/zinc/55/31/87/347553187.db2.gz HUKQYWOJPAJYPP-KXUCPTDWSA-N 1 1 183.251 -0.010 10 30 ABEEMO C=CC[N@@H+]1CCO[C@H](C(N)=O)C1 307002937 351980197 /nfs/dbraw/zinc/98/01/97/351980197.db2.gz CVBLFVNFPSYAFX-ZETCQYMHSA-N 1 1 170.212 -0.642 10 30 ABEEMO C=CC[N@H+]1CCO[C@H](C(N)=O)C1 307002937 351980198 /nfs/dbraw/zinc/98/01/98/351980198.db2.gz CVBLFVNFPSYAFX-ZETCQYMHSA-N 1 1 170.212 -0.642 10 30 ABEEMO C#CCC(=O)N[C@@H]1CC[N@H+](C)C1 575522133 352520650 /nfs/dbraw/zinc/52/06/50/352520650.db2.gz RIAAJDHSHBFUKM-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C[C@@H]1C[N@H+]([C@H](C)C=O)C[C@H]1O 575510631 352461573 /nfs/dbraw/zinc/46/15/73/352461573.db2.gz IBFDZEKGNCIJQP-BWZBUEFSSA-N 1 1 157.213 -0.114 10 30 ABEEMO N#CC1(C[N@H+]2C[C@@H](O)C[C@@H](O)C2)CC1 611430092 352929631 /nfs/dbraw/zinc/92/96/31/352929631.db2.gz ZENAJCVQGIAISQ-DTORHVGOSA-N 1 1 196.250 -0.282 10 30 ABEEMO C[N@H+]1CC[C@H](COS(C)(=O)=O)C1 4352635 342991002 /nfs/dbraw/zinc/99/10/02/342991002.db2.gz SLRWNINCKZVSNU-ZETCQYMHSA-N 1 1 193.268 -0.086 10 30 ABEEMO C[NH+]1CCN(NC(=O)CC#N)CC1 5525517 343004725 /nfs/dbraw/zinc/00/47/25/343004725.db2.gz OGBWZUYJRGNYJN-UHFFFAOYSA-N 1 1 182.227 -0.821 10 30 ABEEMO C=C(O)NC(=[NH2+])NC 14591880 343039434 /nfs/dbraw/zinc/03/94/34/343039434.db2.gz VPLDMZGIHIMNIG-UHFFFAOYSA-N 1 1 115.136 -0.933 10 30 ABEEMO N#Cc1cnc2n1CC[NH2+]C2 24540980 343086056 /nfs/dbraw/zinc/08/60/56/343086056.db2.gz MRMRBPFAOHUGGI-UHFFFAOYSA-N 1 1 148.169 -0.142 10 30 ABEEMO C[C@@H](C[NH+]1CCOCC1)C(=O)NO 31571932 343093864 /nfs/dbraw/zinc/09/38/64/343093864.db2.gz CBGPLKIBVQINFI-ZETCQYMHSA-N 1 1 188.227 -0.540 10 30 ABEEMO C[C@H](C[NH+]1CCOCC1)C(=O)NO 31571933 343093867 /nfs/dbraw/zinc/09/38/67/343093867.db2.gz CBGPLKIBVQINFI-SSDOTTSWSA-N 1 1 188.227 -0.540 10 30 ABEEMO CNC(=O)CNC1=[NH+]C[C@H](C)S1 35295338 343131658 /nfs/dbraw/zinc/13/16/58/343131658.db2.gz HDGVENAECPCRRQ-YFKPBYRVSA-N 1 1 187.268 -0.187 10 30 ABEEMO C[C@H]1C[NH+]=C(NCC(N)=O)S1 35294253 343131700 /nfs/dbraw/zinc/13/17/00/343131700.db2.gz PBDUXFICRLOUQZ-BYPYZUCNSA-N 1 1 173.241 -0.447 10 30 ABEEMO CNC(=O)CNC1=[NH+]C[C@@H](C)S1 35295337 343131836 /nfs/dbraw/zinc/13/18/36/343131836.db2.gz HDGVENAECPCRRQ-RXMQYKEDSA-N 1 1 187.268 -0.187 10 30 ABEEMO C[C@H]1COCC[N@H+]1CC/C(N)=N/O 35776297 343138973 /nfs/dbraw/zinc/13/89/73/343138973.db2.gz HTFRTHPICAIAIH-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[N@H+](C/C(N)=N/O)C1CC1 37081176 343158565 /nfs/dbraw/zinc/15/85/65/343158565.db2.gz NWOIADMQTLRJNU-UHFFFAOYSA-N 1 1 143.190 -0.173 10 30 ABEEMO C[N@@H+](C/C(N)=N/O)C1CC1 37081176 343158568 /nfs/dbraw/zinc/15/85/68/343158568.db2.gz NWOIADMQTLRJNU-UHFFFAOYSA-N 1 1 143.190 -0.173 10 30 ABEEMO CNC(=O)CNC1=[NH+]CCS1 37225081 343163358 /nfs/dbraw/zinc/16/33/58/343163358.db2.gz GVLVLFXOAHZTMS-UHFFFAOYSA-N 1 1 173.241 -0.575 10 30 ABEEMO C[NH+]1CCN(NCC#N)CC1 39113454 343199683 /nfs/dbraw/zinc/19/96/83/343199683.db2.gz MCYOKLNTFCITQL-UHFFFAOYSA-N 1 1 154.217 -0.738 10 30 ABEEMO C[NH+]1CCN(C(=O)/C=N\O)CC1 39113704 343199931 /nfs/dbraw/zinc/19/99/31/343199931.db2.gz FWOLFPMTYOTIRI-VURMDHGXSA-N 1 1 171.200 -0.780 10 30 ABEEMO CN1CC[N@H+]2C[C@@H](S)C[C@H]2C1=O 39115197 343201405 /nfs/dbraw/zinc/20/14/05/343201405.db2.gz ABCTXAFFGDDFOT-BQBZGAKWSA-N 1 1 186.280 -0.169 10 30 ABEEMO C[NH+](C)CC(=O)Nc1nc[nH]n1 39894835 343213976 /nfs/dbraw/zinc/21/39/76/343213976.db2.gz RFSXGFGEGCKJHO-UHFFFAOYSA-N 1 1 169.188 -0.046 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H](C(N)=O)C1 41635725 343235459 /nfs/dbraw/zinc/23/54/59/343235459.db2.gz GLRJDTUAAWHESP-MRVPVSSYSA-N 1 1 166.224 -0.183 10 30 ABEEMO C#CC[N@H+]1CCC[C@@H]1C(N)=O 41635709 343235467 /nfs/dbraw/zinc/23/54/67/343235467.db2.gz RZLXLKDCJBUPMW-SSDOTTSWSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H]1C(N)=O 41635709 343235470 /nfs/dbraw/zinc/23/54/70/343235470.db2.gz RZLXLKDCJBUPMW-SSDOTTSWSA-N 1 1 152.197 -0.431 10 30 ABEEMO C#CC[N@@H+]1CCC[C@H](C(N)=O)C1 41635723 343235548 /nfs/dbraw/zinc/23/55/48/343235548.db2.gz GLRJDTUAAWHESP-QMMMGPOBSA-N 1 1 166.224 -0.183 10 30 ABEEMO Cc1nn(C)c(C)c1C(N)=[NH+]N 42013693 343236626 /nfs/dbraw/zinc/23/66/26/343236626.db2.gz OVUJTYTVVPDIBB-UHFFFAOYSA-N 1 1 167.216 -0.384 10 30 ABEEMO CNC(=[NH+]N)c1cnn(C)c1C 42035363 343236736 /nfs/dbraw/zinc/23/67/36/343236736.db2.gz FIGVYXNMSIHAES-UHFFFAOYSA-N 1 1 167.216 -0.432 10 30 ABEEMO CNC(=[NH+]N)c1c(C)nn(C)c1C 42035062 343236843 /nfs/dbraw/zinc/23/68/43/343236843.db2.gz CQFYUAFHYVFYQB-UHFFFAOYSA-N 1 1 181.243 -0.123 10 30 ABEEMO CNC(=[NH+]N)c1cnn(C)c1 42035058 343237014 /nfs/dbraw/zinc/23/70/14/343237014.db2.gz CODUDIQJFFSEAI-UHFFFAOYSA-N 1 1 153.189 -0.740 10 30 ABEEMO Cc1c(C(N)=[NH+]N)cnn1C 42038615 343237053 /nfs/dbraw/zinc/23/70/53/343237053.db2.gz SZDGJBUSXBKPBN-UHFFFAOYSA-N 1 1 153.189 -0.692 10 30 ABEEMO C[N@H+]1CC[C@@H](NCC#N)C1 42547446 343246249 /nfs/dbraw/zinc/24/62/49/343246249.db2.gz JXICHKVSWGATEK-SSDOTTSWSA-N 1 1 139.202 -0.196 10 30 ABEEMO C[N@H+]1CC[C@H](NCC#N)C1 42547443 343246316 /nfs/dbraw/zinc/24/63/16/343246316.db2.gz JXICHKVSWGATEK-ZETCQYMHSA-N 1 1 139.202 -0.196 10 30 ABEEMO C[N@H+]1CC[C@@H](NC(=O)CC#N)C1 42549279 343246894 /nfs/dbraw/zinc/24/68/94/343246894.db2.gz RAKITIYHACWQHS-SSDOTTSWSA-N 1 1 167.212 -0.280 10 30 ABEEMO C[N@H+]1CC[C@H](NC(=O)CC#N)C1 42549277 343247059 /nfs/dbraw/zinc/24/70/59/343247059.db2.gz RAKITIYHACWQHS-ZETCQYMHSA-N 1 1 167.212 -0.280 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+]1CCC[C@H](O)C1 43516193 343253910 /nfs/dbraw/zinc/25/39/10/343253910.db2.gz KTEPDUJYAOIQAL-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CCC[C@@H]1CO 43516143 343254032 /nfs/dbraw/zinc/25/40/32/343254032.db2.gz BGFWAFVHBVASOW-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[NH+]1CCC(O)CC1 43515880 343254112 /nfs/dbraw/zinc/25/41/12/343254112.db2.gz RBWPWKVFGRNKEC-ZCFIWIBFSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1CC[C@H](C(N)=O)C[N@H+]1CC=O 43803513 343259947 /nfs/dbraw/zinc/25/99/47/343259947.db2.gz FUTQEQANUIFULO-YUMQZZPRSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[N@H+]1CCCN(CC=O)CC1 43803235 343260087 /nfs/dbraw/zinc/26/00/87/343260087.db2.gz IKRHCQXGNIQJOI-UHFFFAOYSA-N 1 1 156.229 -0.177 10 30 ABEEMO O=CC[N@@H+]1CCC[C@H]1CO 50150467 343278605 /nfs/dbraw/zinc/27/86/05/343278605.db2.gz IFTADYPXLULNQI-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CC[N@H+]1CCC[C@@H](O)C1 50152881 343278691 /nfs/dbraw/zinc/27/86/91/343278691.db2.gz DXWAJUOMJFCXNN-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CC[N@@H+]1CCC[C@@H](O)C1 50152881 343278692 /nfs/dbraw/zinc/27/86/92/343278692.db2.gz DXWAJUOMJFCXNN-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CC[N@@H+]1CCC[C@@H]1CO 50150465 343278952 /nfs/dbraw/zinc/27/89/52/343278952.db2.gz IFTADYPXLULNQI-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO CNC(=O)CC[N@H+](C)CCC#N 51759457 343293268 /nfs/dbraw/zinc/29/32/68/343293268.db2.gz GULXLUZKOYJCEH-UHFFFAOYSA-N 1 1 169.228 -0.032 10 30 ABEEMO CNC(=O)CC[N@@H+](C)CCC#N 51759457 343293269 /nfs/dbraw/zinc/29/32/69/343293269.db2.gz GULXLUZKOYJCEH-UHFFFAOYSA-N 1 1 169.228 -0.032 10 30 ABEEMO C[C@@H]1CN(/C(N)=[NH+]/O)CCO1 52833121 343309072 /nfs/dbraw/zinc/30/90/72/343309072.db2.gz ZXOUSDJKIOOJBF-RXMQYKEDSA-N 1 1 159.189 -0.589 10 30 ABEEMO C[C@H]1CN(/C(N)=[NH+]/O)C[C@H](C)O1 52833110 343309101 /nfs/dbraw/zinc/30/91/01/343309101.db2.gz HXBFAINSSLOOMR-WDSKDSINSA-N 1 1 173.216 -0.201 10 30 ABEEMO N/C(=N\O)N[C@@H]1C[NH+]2CCC1CC2 52833249 343309109 /nfs/dbraw/zinc/30/91/09/343309109.db2.gz FYMCGKAUEMRHQE-SSDOTTSWSA-N 1 1 184.243 -0.626 10 30 ABEEMO N/C(=N\O)N[C@H]1C[NH+]2CCC1CC2 52833251 343309211 /nfs/dbraw/zinc/30/92/11/343309211.db2.gz FYMCGKAUEMRHQE-ZETCQYMHSA-N 1 1 184.243 -0.626 10 30 ABEEMO C[C@@H]1CN(/C(N)=[NH+]/O)C[C@@H](C)O1 52833112 343309227 /nfs/dbraw/zinc/30/92/27/343309227.db2.gz HXBFAINSSLOOMR-PHDIDXHHSA-N 1 1 173.216 -0.201 10 30 ABEEMO N/C(NCc1cccnc1)=[NH+]\O 52833373 343309256 /nfs/dbraw/zinc/30/92/56/343309256.db2.gz STWFAVLMFQDDKQ-UHFFFAOYSA-N 1 1 166.184 -0.125 10 30 ABEEMO C[C@H]1CN(/C(N)=[NH+]/O)CCO1 52833123 343309262 /nfs/dbraw/zinc/30/92/62/343309262.db2.gz ZXOUSDJKIOOJBF-YFKPBYRVSA-N 1 1 159.189 -0.589 10 30 ABEEMO CC[C@@H]1COCCN1/C(N)=[NH+]/O 52833809 343309532 /nfs/dbraw/zinc/30/95/32/343309532.db2.gz YIZJPWPSGYSUDE-ZCFIWIBFSA-N 1 1 173.216 -0.199 10 30 ABEEMO C[N@@H+]1CC[C@H](CN/C(N)=N/O)C1 52833844 343309535 /nfs/dbraw/zinc/30/95/35/343309535.db2.gz HZACGSJHNOYQGO-ZCFIWIBFSA-N 1 1 172.232 -0.768 10 30 ABEEMO C[N@H+]1CC[C@H](CN/C(N)=N/O)C1 52833844 343309536 /nfs/dbraw/zinc/30/95/36/343309536.db2.gz HZACGSJHNOYQGO-ZCFIWIBFSA-N 1 1 172.232 -0.768 10 30 ABEEMO CC[C@H]1COCCN1/C(N)=[NH+]/O 52833811 343309586 /nfs/dbraw/zinc/30/95/86/343309586.db2.gz YIZJPWPSGYSUDE-LURJTMIESA-N 1 1 173.216 -0.199 10 30 ABEEMO C[NH+]1CCC(N/C(N)=N/O)CC1 52833686 343309631 /nfs/dbraw/zinc/30/96/31/343309631.db2.gz ONWNYAFJAOATSY-UHFFFAOYSA-N 1 1 172.232 -0.626 10 30 ABEEMO CC[C@H]1CN(/C(N)=[NH+]/O)CCO1 52833767 343309667 /nfs/dbraw/zinc/30/96/67/343309667.db2.gz BEKPNGLTKRFLKL-LURJTMIESA-N 1 1 173.216 -0.199 10 30 ABEEMO C[C@H]1CO[C@H](C)CN1/C(N)=[NH+]/O 52833752 343309701 /nfs/dbraw/zinc/30/97/01/343309701.db2.gz XKHOLCKDDOXBSF-NTSWFWBYSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@H](O)CN(C)/C(N)=[NH+]/O 52833865 343309715 /nfs/dbraw/zinc/30/97/15/343309715.db2.gz PMNAZVMJBOQALT-BYPYZUCNSA-N 1 1 147.178 -0.997 10 30 ABEEMO CC[C@@H]1CN(/C(N)=[NH+]/O)CCO1 52833766 343309719 /nfs/dbraw/zinc/30/97/19/343309719.db2.gz BEKPNGLTKRFLKL-ZCFIWIBFSA-N 1 1 173.216 -0.199 10 30 ABEEMO C[N@@H+]1CC[C@@H](CN/C(N)=N/O)C1 52833846 343309773 /nfs/dbraw/zinc/30/97/73/343309773.db2.gz HZACGSJHNOYQGO-LURJTMIESA-N 1 1 172.232 -0.768 10 30 ABEEMO C[N@H+]1CC[C@@H](CN/C(N)=N/O)C1 52833846 343309775 /nfs/dbraw/zinc/30/97/75/343309775.db2.gz HZACGSJHNOYQGO-LURJTMIESA-N 1 1 172.232 -0.768 10 30 ABEEMO CC1(C)CN(/C(N)=[NH+]/O)CCO1 52833807 343309788 /nfs/dbraw/zinc/30/97/88/343309788.db2.gz IQXQAZWHEDZRKF-UHFFFAOYSA-N 1 1 173.216 -0.199 10 30 ABEEMO CC(C)[NH+]1CCN(/C(N)=N/O)CC1 52833791 343309793 /nfs/dbraw/zinc/30/97/93/343309793.db2.gz PCIKAXZOTJSDML-UHFFFAOYSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@H]1CN(/C(N)=[NH+]/O)[C@H](C)CO1 52833750 343309831 /nfs/dbraw/zinc/30/98/31/343309831.db2.gz XKHOLCKDDOXBSF-RITPCOANSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@H]1COCCN1/C(N)=[NH+]/O 52833762 343309874 /nfs/dbraw/zinc/30/98/74/343309874.db2.gz UGPWRVUYAJYTGZ-YFKPBYRVSA-N 1 1 159.189 -0.589 10 30 ABEEMO CC[N@@H+]1CC[C@@H](CN/C(N)=N/O)C1 52833842 343309881 /nfs/dbraw/zinc/30/98/81/343309881.db2.gz TVDSXNJPXMHEKH-ZETCQYMHSA-N 1 1 186.259 -0.378 10 30 ABEEMO CC[N@H+]1CC[C@@H](CN/C(N)=N/O)C1 52833842 343309882 /nfs/dbraw/zinc/30/98/82/343309882.db2.gz TVDSXNJPXMHEKH-ZETCQYMHSA-N 1 1 186.259 -0.378 10 30 ABEEMO N/C(=[NH+]/O)N1CCO[C@@H]2CCC[C@H]21 52834226 343309989 /nfs/dbraw/zinc/30/99/89/343309989.db2.gz WEYLPMKEWMBVAK-RNFRBKRXSA-N 1 1 185.227 -0.056 10 30 ABEEMO C[C@H](N/C(N)=[NH+]/O)c1nncn1C 52833945 343309991 /nfs/dbraw/zinc/30/99/91/343309991.db2.gz XFQDZYKQLXEXDY-BYPYZUCNSA-N 1 1 184.203 -0.830 10 30 ABEEMO C[N@@H+]1CCCC[C@@H]1CN/C(N)=N/O 52834255 343310004 /nfs/dbraw/zinc/31/00/04/343310004.db2.gz PAYGKZAYIQOIDZ-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[N@H+]1CCCC[C@@H]1CN/C(N)=N/O 52834255 343310005 /nfs/dbraw/zinc/31/00/05/343310005.db2.gz PAYGKZAYIQOIDZ-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@@H+]1CCC[C@H](N/C(N)=N/O)C1 52834249 343310018 /nfs/dbraw/zinc/31/00/18/343310018.db2.gz ZDWCXIGBECEEJG-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@H+]1CCC[C@H](N/C(N)=N/O)C1 52834249 343310020 /nfs/dbraw/zinc/31/00/20/343310020.db2.gz ZDWCXIGBECEEJG-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[N@@H+]1CCC[C@@H](N/C(N)=N/O)C1 52834010 343310027 /nfs/dbraw/zinc/31/00/27/343310027.db2.gz KTNSXRLEQBGHDE-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@H+]1CCC[C@@H](N/C(N)=N/O)C1 52834010 343310029 /nfs/dbraw/zinc/31/00/29/343310029.db2.gz KTNSXRLEQBGHDE-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO N/C(N[C@@H]1CCCC[C@H]1O)=[NH+]\O 52833980 343310049 /nfs/dbraw/zinc/31/00/49/343310049.db2.gz AUKCXFKWBIUWRD-PHDIDXHHSA-N 1 1 173.216 -0.417 10 30 ABEEMO Cc1nccc(CN/C(N)=[NH+]/O)n1 52834095 343310064 /nfs/dbraw/zinc/31/00/64/343310064.db2.gz TWWXSZUVDIKOFJ-UHFFFAOYSA-N 1 1 181.199 -0.421 10 30 ABEEMO C[N@@H+]1CCCC[C@H]1CN/C(N)=N/O 52834257 343310085 /nfs/dbraw/zinc/31/00/85/343310085.db2.gz PAYGKZAYIQOIDZ-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[N@H+]1CCCC[C@H]1CN/C(N)=N/O 52834257 343310087 /nfs/dbraw/zinc/31/00/87/343310087.db2.gz PAYGKZAYIQOIDZ-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO N/C(=[NH+]/O)N1CCO[C@H]2CCC[C@H]21 52834230 343310092 /nfs/dbraw/zinc/31/00/92/343310092.db2.gz WEYLPMKEWMBVAK-RQJHMYQMSA-N 1 1 185.227 -0.056 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+](C2CC2)C1 52834337 343310101 /nfs/dbraw/zinc/31/01/01/343310101.db2.gz XHQDRTVUJKBNIG-ZCFIWIBFSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+](C2CC2)C1 52834337 343310102 /nfs/dbraw/zinc/31/01/02/343310102.db2.gz XHQDRTVUJKBNIG-ZCFIWIBFSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=[NH+]/O)N1CCO[C@@H]2CCC[C@@H]21 52834228 343310120 /nfs/dbraw/zinc/31/01/20/343310120.db2.gz WEYLPMKEWMBVAK-NKWVEPMBSA-N 1 1 185.227 -0.056 10 30 ABEEMO Cc1cc(CN/C(N)=[NH+]/O)no1 52834107 343310139 /nfs/dbraw/zinc/31/01/39/343310139.db2.gz KSWCRLYATJKBEC-UHFFFAOYSA-N 1 1 170.172 -0.223 10 30 ABEEMO NC(=O)[C@@H]1CCCCN1/C(N)=[NH+]/O 52834309 343310155 /nfs/dbraw/zinc/31/01/55/343310155.db2.gz DXRPOLIRUFZDGZ-YFKPBYRVSA-N 1 1 186.215 -0.970 10 30 ABEEMO C[N@@H+]1CCC[C@@H](CN/C(N)=N/O)C1 52834239 343310161 /nfs/dbraw/zinc/31/01/61/343310161.db2.gz BYURLQGLVCBNGL-ZETCQYMHSA-N 1 1 186.259 -0.378 10 30 ABEEMO C[N@H+]1CCC[C@@H](CN/C(N)=N/O)C1 52834239 343310163 /nfs/dbraw/zinc/31/01/63/343310163.db2.gz BYURLQGLVCBNGL-ZETCQYMHSA-N 1 1 186.259 -0.378 10 30 ABEEMO N/C(N[C@@H]1CCCC[C@@H]1O)=[NH+]\O 52833977 343310179 /nfs/dbraw/zinc/31/01/79/343310179.db2.gz AUKCXFKWBIUWRD-RITPCOANSA-N 1 1 173.216 -0.417 10 30 ABEEMO N/C(NCc1nccs1)=[NH+]\O 52834333 343310220 /nfs/dbraw/zinc/31/02/20/343310220.db2.gz KYXVFHLCAFAMKH-UHFFFAOYSA-N 1 1 172.213 -0.063 10 30 ABEEMO NC(=O)[C@H]1CCCCN1/C(N)=[NH+]/O 52834312 343310232 /nfs/dbraw/zinc/31/02/32/343310232.db2.gz DXRPOLIRUFZDGZ-RXMQYKEDSA-N 1 1 186.215 -0.970 10 30 ABEEMO C[N@@H+]1CCC[C@H](CN/C(N)=N/O)C1 52834237 343310246 /nfs/dbraw/zinc/31/02/46/343310246.db2.gz BYURLQGLVCBNGL-SSDOTTSWSA-N 1 1 186.259 -0.378 10 30 ABEEMO C[N@H+]1CCC[C@H](CN/C(N)=N/O)C1 52834237 343310248 /nfs/dbraw/zinc/31/02/48/343310248.db2.gz BYURLQGLVCBNGL-SSDOTTSWSA-N 1 1 186.259 -0.378 10 30 ABEEMO N/C(N[C@H]1CCCC[C@@H]1O)=[NH+]\O 52833982 343310253 /nfs/dbraw/zinc/31/02/53/343310253.db2.gz AUKCXFKWBIUWRD-WDSKDSINSA-N 1 1 173.216 -0.417 10 30 ABEEMO N/C(=[NH+]/O)N1CCO[C@H]2CCC[C@@H]21 52834232 343310262 /nfs/dbraw/zinc/31/02/62/343310262.db2.gz WEYLPMKEWMBVAK-BQBZGAKWSA-N 1 1 185.227 -0.056 10 30 ABEEMO N/C(N[C@H]1CCCC[C@H]1O)=[NH+]\O 52833984 343310274 /nfs/dbraw/zinc/31/02/74/343310274.db2.gz AUKCXFKWBIUWRD-NTSWFWBYSA-N 1 1 173.216 -0.417 10 30 ABEEMO CC[N@@H+]1CCC[C@@H](N/C(N)=N/O)C1 52834251 343310305 /nfs/dbraw/zinc/31/03/05/343310305.db2.gz ZDWCXIGBECEEJG-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@H+]1CCC[C@@H](N/C(N)=N/O)C1 52834251 343310307 /nfs/dbraw/zinc/31/03/07/343310307.db2.gz ZDWCXIGBECEEJG-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[N@@H+]1CCC[C@H](N/C(N)=N/O)C1 52834009 343310335 /nfs/dbraw/zinc/31/03/35/343310335.db2.gz KTNSXRLEQBGHDE-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@H+]1CCC[C@H](N/C(N)=N/O)C1 52834009 343310337 /nfs/dbraw/zinc/31/03/37/343310337.db2.gz KTNSXRLEQBGHDE-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+](C2CC2)C1 52834335 343310385 /nfs/dbraw/zinc/31/03/85/343310385.db2.gz XHQDRTVUJKBNIG-LURJTMIESA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+](C2CC2)C1 52834335 343310387 /nfs/dbraw/zinc/31/03/87/343310387.db2.gz XHQDRTVUJKBNIG-LURJTMIESA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 52834357 343310572 /nfs/dbraw/zinc/31/05/72/343310572.db2.gz IEVWLJOAUZFYHB-RNFRBKRXSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+]2CCC[C@H]12 52834357 343310574 /nfs/dbraw/zinc/31/05/74/343310574.db2.gz IEVWLJOAUZFYHB-RNFRBKRXSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 52834577 343310593 /nfs/dbraw/zinc/31/05/93/343310593.db2.gz YCOKELGXGALGEZ-YUMQZZPRSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 52834577 343310595 /nfs/dbraw/zinc/31/05/95/343310595.db2.gz YCOKELGXGALGEZ-YUMQZZPRSA-N 1 1 198.270 -0.093 10 30 ABEEMO C[C@@H](CN/C(N)=N/O)[NH+](C)C 52834365 343310653 /nfs/dbraw/zinc/31/06/53/343310653.db2.gz KUOCXKULWGQSCS-YFKPBYRVSA-N 1 1 160.221 -0.770 10 30 ABEEMO Cn1cc(CN/C(N)=[NH+]/O)cn1 52834480 343310676 /nfs/dbraw/zinc/31/06/76/343310676.db2.gz FPXDXEMJLIJIJL-UHFFFAOYSA-N 1 1 169.188 -0.786 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+]2CCC[C@@H]12 52834363 343310743 /nfs/dbraw/zinc/31/07/43/343310743.db2.gz IEVWLJOAUZFYHB-BQBZGAKWSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+]2CCC[C@@H]12 52834363 343310745 /nfs/dbraw/zinc/31/07/45/343310745.db2.gz IEVWLJOAUZFYHB-BQBZGAKWSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+]2CCC[C@H]12 52834361 343310780 /nfs/dbraw/zinc/31/07/80/343310780.db2.gz IEVWLJOAUZFYHB-NKWVEPMBSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+]2CCC[C@H]12 52834361 343310781 /nfs/dbraw/zinc/31/07/81/343310781.db2.gz IEVWLJOAUZFYHB-NKWVEPMBSA-N 1 1 184.243 -0.483 10 30 ABEEMO C[C@H](CN/C(N)=N/O)[NH+](C)C 52834367 343310832 /nfs/dbraw/zinc/31/08/32/343310832.db2.gz KUOCXKULWGQSCS-RXMQYKEDSA-N 1 1 160.221 -0.770 10 30 ABEEMO C[NH+]1CCC(CN/C(N)=N/O)CC1 52834571 343310854 /nfs/dbraw/zinc/31/08/54/343310854.db2.gz MWAWKAFYYIVGHX-UHFFFAOYSA-N 1 1 186.259 -0.378 10 30 ABEEMO Cc1cc(CN/C(N)=[NH+]/O)on1 52834572 343310942 /nfs/dbraw/zinc/31/09/42/343310942.db2.gz YBTHEXSWRTZMBK-UHFFFAOYSA-N 1 1 170.172 -0.223 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 52834359 343310953 /nfs/dbraw/zinc/31/09/53/343310953.db2.gz IEVWLJOAUZFYHB-RQJHMYQMSA-N 1 1 184.243 -0.483 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+]2CCC[C@@H]12 52834359 343310954 /nfs/dbraw/zinc/31/09/54/343310954.db2.gz IEVWLJOAUZFYHB-RQJHMYQMSA-N 1 1 184.243 -0.483 10 30 ABEEMO CN(/C(N)=N/O)[C@@H]1CCC[N@H+](C)C1 53251112 343313488 /nfs/dbraw/zinc/31/34/88/343313488.db2.gz HINRDCNWGVWYIC-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CN(/C(N)=N/O)[C@@H]1CCC[N@@H+](C)C1 53251112 343313490 /nfs/dbraw/zinc/31/34/90/343313490.db2.gz HINRDCNWGVWYIC-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO N/C(=N\O)NCC[NH+]1CCCC1 54133795 343317923 /nfs/dbraw/zinc/31/79/23/343317923.db2.gz AGSCALHWMCSOJJ-UHFFFAOYSA-N 1 1 172.232 -0.624 10 30 ABEEMO C[C@H](C#N)CNC(=O)[C@@H]1CSC[NH2+]1 54158079 343318646 /nfs/dbraw/zinc/31/86/46/343318646.db2.gz FXBCWUGEURDTEQ-RQJHMYQMSA-N 1 1 199.279 -0.075 10 30 ABEEMO CNC(=O)C[NH+]1CCC(C=O)CC1 54239043 343320189 /nfs/dbraw/zinc/32/01/89/343320189.db2.gz LNMXAGVBEUSVBT-UHFFFAOYSA-N 1 1 184.239 -0.357 10 30 ABEEMO NC(=O)C[NH+]1CCC(C=O)CC1 54238740 343320411 /nfs/dbraw/zinc/32/04/11/343320411.db2.gz VEXHOFPZKRMFJE-UHFFFAOYSA-N 1 1 170.212 -0.617 10 30 ABEEMO CNC(=O)C[N@@H+]1CCC[C@H](C=O)C1 54219042 343320420 /nfs/dbraw/zinc/32/04/20/343320420.db2.gz VVASBLADYXPYFA-QMMMGPOBSA-N 1 1 184.239 -0.357 10 30 ABEEMO CNC(=O)C[N@H+]1CCC[C@H](C=O)C1 54219042 343320421 /nfs/dbraw/zinc/32/04/21/343320421.db2.gz VVASBLADYXPYFA-QMMMGPOBSA-N 1 1 184.239 -0.357 10 30 ABEEMO O=C[C@H]1CCC[N@H+](CCO)C1 54218857 343320462 /nfs/dbraw/zinc/32/04/62/343320462.db2.gz YXEDKFGTTRYUGG-QMMMGPOBSA-N 1 1 157.213 -0.110 10 30 ABEEMO NC(=O)C[N@@H+]1CCC[C@@H](C=O)C1 54218089 343320499 /nfs/dbraw/zinc/32/04/99/343320499.db2.gz JGBCAMJKXMNJOA-SSDOTTSWSA-N 1 1 170.212 -0.617 10 30 ABEEMO NC(=O)C[N@H+]1CCC[C@@H](C=O)C1 54218089 343320501 /nfs/dbraw/zinc/32/05/01/343320501.db2.gz JGBCAMJKXMNJOA-SSDOTTSWSA-N 1 1 170.212 -0.617 10 30 ABEEMO O=C[C@@H]1CCC[N@H+](CCO)C1 54218858 343320544 /nfs/dbraw/zinc/32/05/44/343320544.db2.gz YXEDKFGTTRYUGG-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO C[C@@H](C(N)=O)[NH+]1CCC(C=O)CC1 54239155 343320873 /nfs/dbraw/zinc/32/08/73/343320873.db2.gz QIMIGGZAZDWWBR-ZETCQYMHSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[C@H](C(N)=O)[NH+]1CCC(C=O)CC1 54239156 343321023 /nfs/dbraw/zinc/32/10/23/343321023.db2.gz QIMIGGZAZDWWBR-SSDOTTSWSA-N 1 1 184.239 -0.229 10 30 ABEEMO C#CC[N@@H+]1CCNC(=O)CC1 60206023 343352128 /nfs/dbraw/zinc/35/21/28/343352128.db2.gz JBTQKUSYPFUZST-UHFFFAOYSA-N 1 1 152.197 -0.559 10 30 ABEEMO C#CC[N@H+]1CCNC(=O)CC1 60206023 343352130 /nfs/dbraw/zinc/35/21/30/343352130.db2.gz JBTQKUSYPFUZST-UHFFFAOYSA-N 1 1 152.197 -0.559 10 30 ABEEMO Cc1cnc(CN/C(N)=[NH+]/O)cn1 61324140 343356069 /nfs/dbraw/zinc/35/60/69/343356069.db2.gz HFOMKJUMYDQACF-UHFFFAOYSA-N 1 1 181.199 -0.421 10 30 ABEEMO O=C[C@@]1(C[N@@H+]2CC[C@@H](O)C2)CCOC1 61711665 343362276 /nfs/dbraw/zinc/36/22/76/343362276.db2.gz TYMGECWDBRCEPG-ZJUUUORDSA-N 1 1 199.250 -0.341 10 30 ABEEMO O=C[C@@]1(C[N@@H+]2CC[C@H](O)C2)CCOC1 61711666 343362395 /nfs/dbraw/zinc/36/23/95/343362395.db2.gz TYMGECWDBRCEPG-UWVGGRQHSA-N 1 1 199.250 -0.341 10 30 ABEEMO O=CC[N@H+]1CC[C@@H](O)C1 61710866 343362515 /nfs/dbraw/zinc/36/25/15/343362515.db2.gz UUUTWUHOTUHUHN-ZCFIWIBFSA-N 1 1 129.159 -0.748 10 30 ABEEMO O=CC[N@@H+]1CC[C@@H](O)C1 61710866 343362516 /nfs/dbraw/zinc/36/25/16/343362516.db2.gz UUUTWUHOTUHUHN-ZCFIWIBFSA-N 1 1 129.159 -0.748 10 30 ABEEMO O=CC[N@H+]1CC[C@H](O)C1 61710867 343362659 /nfs/dbraw/zinc/36/26/59/343362659.db2.gz UUUTWUHOTUHUHN-LURJTMIESA-N 1 1 129.159 -0.748 10 30 ABEEMO O=CC[N@@H+]1CC[C@H](O)C1 61710867 343362662 /nfs/dbraw/zinc/36/26/62/343362662.db2.gz UUUTWUHOTUHUHN-LURJTMIESA-N 1 1 129.159 -0.748 10 30 ABEEMO C[C@]([NH3+])(C#N)CCn1cnc(C#N)n1 61842684 343364918 /nfs/dbraw/zinc/36/49/18/343364918.db2.gz JBLRGKPDTHDZQK-MRVPVSSYSA-N 1 1 190.210 -0.219 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+]1CCCOCC1 61918904 343366981 /nfs/dbraw/zinc/36/69/81/343366981.db2.gz KJZARVHNCNWXMA-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CCCOCC1 61918904 343366983 /nfs/dbraw/zinc/36/69/83/343366983.db2.gz KJZARVHNCNWXMA-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+]1CCCOCC1 61918903 343367025 /nfs/dbraw/zinc/36/70/25/343367025.db2.gz KJZARVHNCNWXMA-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCCOCC1 61918903 343367027 /nfs/dbraw/zinc/36/70/27/343367027.db2.gz KJZARVHNCNWXMA-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1C[N@H+](C/C(N)=N/O)CCCO1 61918857 343367217 /nfs/dbraw/zinc/36/72/17/343367217.db2.gz LBKZZINBIRICMO-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)CCCO1 61918857 343367218 /nfs/dbraw/zinc/36/72/18/343367218.db2.gz LBKZZINBIRICMO-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@H]1C[N@H+](C/C(N)=N/O)CCCO1 61918858 343367339 /nfs/dbraw/zinc/36/73/39/343367339.db2.gz LBKZZINBIRICMO-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@H]1C[N@@H+](C/C(N)=N/O)CCCO1 61918858 343367341 /nfs/dbraw/zinc/36/73/41/343367341.db2.gz LBKZZINBIRICMO-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO O=CC[N@@H+]1CCCOCC1 61919902 343367780 /nfs/dbraw/zinc/36/77/80/343367780.db2.gz YBIVJSBDRVGEJV-UHFFFAOYSA-N 1 1 143.186 -0.092 10 30 ABEEMO O=CC[N@H+]1CCCOCC1 61919902 343367781 /nfs/dbraw/zinc/36/77/81/343367781.db2.gz YBIVJSBDRVGEJV-UHFFFAOYSA-N 1 1 143.186 -0.092 10 30 ABEEMO C[N@H+]1CCCN(CC[C@H](N)C#N)CC1 62369439 343374010 /nfs/dbraw/zinc/37/40/10/343374010.db2.gz JSAGTUIXCPBIMN-JTQLQIEISA-N 1 1 196.298 -0.135 10 30 ABEEMO O=CCC[N@@H+]1CCNC(=O)CC1 62542136 343374767 /nfs/dbraw/zinc/37/47/67/343374767.db2.gz SMYVYFAXIXOQFC-UHFFFAOYSA-N 1 1 170.212 -0.603 10 30 ABEEMO O=CCC[N@H+]1CCNC(=O)CC1 62542136 343374768 /nfs/dbraw/zinc/37/47/68/343374768.db2.gz SMYVYFAXIXOQFC-UHFFFAOYSA-N 1 1 170.212 -0.603 10 30 ABEEMO O=CCC[N@@H+]1CC[C@@H](O)C1 62542015 343374783 /nfs/dbraw/zinc/37/47/83/343374783.db2.gz VAVHTMVZJISXMJ-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CCC[N@@H+]1CC[C@H](O)C1 62542016 343374998 /nfs/dbraw/zinc/37/49/98/343374998.db2.gz VAVHTMVZJISXMJ-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO CNC(=[NH+]N)c1cn[nH]c1 62779956 343379775 /nfs/dbraw/zinc/37/97/75/343379775.db2.gz ZCOSFTPCBPPICU-UHFFFAOYSA-N 1 1 139.162 -0.751 10 30 ABEEMO C[NH+](C)[C@@H]1CCN(/C(N)=N/O)C1 62985256 343389265 /nfs/dbraw/zinc/38/92/65/343389265.db2.gz OWJGWMFPNUCHRX-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO C[NH+](C)[C@H]1CCN(/C(N)=N/O)C1 62985257 343389412 /nfs/dbraw/zinc/38/94/12/343389412.db2.gz OWJGWMFPNUCHRX-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO N/C(=N/O)N1CC[C@@H]([NH+]2CCCC2)C1 62985260 343389491 /nfs/dbraw/zinc/38/94/91/343389491.db2.gz IGVPYRFXCZABJV-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CC[C@H]([NH+]2CCCC2)C1 62985261 343389575 /nfs/dbraw/zinc/38/95/75/343389575.db2.gz IGVPYRFXCZABJV-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO C#CCCNC(=O)[C@@H]1CSC[NH2+]1 69791305 343441367 /nfs/dbraw/zinc/44/13/67/343441367.db2.gz DEUAJQNEHOBXQL-ZETCQYMHSA-N 1 1 184.264 -0.212 10 30 ABEEMO CC(C)(C#N)N1CC[NH+](CCO)CC1 70130948 343474479 /nfs/dbraw/zinc/47/44/79/343474479.db2.gz KXOGMPRHHHEZPP-UHFFFAOYSA-N 1 1 197.282 -0.102 10 30 ABEEMO C#CC[NH2+][C@H](C)/C(N)=N/O 70603579 343501583 /nfs/dbraw/zinc/50/15/83/343501583.db2.gz BGWSBRAYPVULHO-RXMQYKEDSA-N 1 1 141.174 -0.656 10 30 ABEEMO C[C@@H](N[C@H]1CC[N@@H+](C)C1)/C(N)=N/O 70608380 343501695 /nfs/dbraw/zinc/50/16/95/343501695.db2.gz OBXSTZKYCDJEMT-RQJHMYQMSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@@H]([NH2+][C@H]1CCN(C)C1)/C(N)=N/O 70608380 343501699 /nfs/dbraw/zinc/50/16/99/343501699.db2.gz OBXSTZKYCDJEMT-RQJHMYQMSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@H](N[C@H]1CC[N@@H+](C)C1)/C(N)=N/O 70608379 343501960 /nfs/dbraw/zinc/50/19/60/343501960.db2.gz OBXSTZKYCDJEMT-BQBZGAKWSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@H]([NH2+][C@H]1CCN(C)C1)/C(N)=N/O 70608379 343501962 /nfs/dbraw/zinc/50/19/62/343501962.db2.gz OBXSTZKYCDJEMT-BQBZGAKWSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@H](N[C@@H]1CC[N@@H+](C)C1)/C(N)=N/O 70608377 343502026 /nfs/dbraw/zinc/50/20/26/343502026.db2.gz OBXSTZKYCDJEMT-NKWVEPMBSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@H]([NH2+][C@@H]1CCN(C)C1)/C(N)=N/O 70608377 343502027 /nfs/dbraw/zinc/50/20/27/343502027.db2.gz OBXSTZKYCDJEMT-NKWVEPMBSA-N 1 1 186.259 -0.585 10 30 ABEEMO C#CC[NH2+][C@@H](C)/C(N)=N/O 70603578 343502045 /nfs/dbraw/zinc/50/20/45/343502045.db2.gz BGWSBRAYPVULHO-YFKPBYRVSA-N 1 1 141.174 -0.656 10 30 ABEEMO C[C@@H](N[C@@H]1CC[N@@H+](C)C1)/C(N)=N/O 70608378 343502048 /nfs/dbraw/zinc/50/20/48/343502048.db2.gz OBXSTZKYCDJEMT-RNFRBKRXSA-N 1 1 186.259 -0.585 10 30 ABEEMO C[C@@H]([NH2+][C@@H]1CCN(C)C1)/C(N)=N/O 70608378 343502050 /nfs/dbraw/zinc/50/20/50/343502050.db2.gz OBXSTZKYCDJEMT-RNFRBKRXSA-N 1 1 186.259 -0.585 10 30 ABEEMO CNC(=[NH+]N)c1c[nH]nc1C 70706132 343526013 /nfs/dbraw/zinc/52/60/13/343526013.db2.gz QFYSQWCEDADMRY-UHFFFAOYSA-N 1 1 153.189 -0.442 10 30 ABEEMO CN(Cc1ncc[nH]1)/C(N)=[NH+]/O 70819242 343532793 /nfs/dbraw/zinc/53/27/93/343532793.db2.gz YZSRMAVGGKYMDK-UHFFFAOYSA-N 1 1 169.188 -0.455 10 30 ABEEMO Cn1nccc1CN/C(N)=[NH+]/O 70906401 343541406 /nfs/dbraw/zinc/54/14/06/343541406.db2.gz IPUUJSFVIRFULZ-UHFFFAOYSA-N 1 1 169.188 -0.786 10 30 ABEEMO C#CCN1CCC[N@H+](CCO)CC1 70913792 343541417 /nfs/dbraw/zinc/54/14/17/343541417.db2.gz BCVBSWIAMYNXJY-UHFFFAOYSA-N 1 1 182.267 -0.380 10 30 ABEEMO C[C@@H](C#N)N1CCC[N@@H+](CCO)CC1 70914118 343541437 /nfs/dbraw/zinc/54/14/37/343541437.db2.gz OYHWHEWQZHKIAY-JTQLQIEISA-N 1 1 197.282 -0.102 10 30 ABEEMO C#CC(=O)N1CCC[N@H+](CCO)CC1 70913616 343541537 /nfs/dbraw/zinc/54/15/37/343541537.db2.gz XTLLCSPLVUYASR-UHFFFAOYSA-N 1 1 196.250 -0.854 10 30 ABEEMO C[C@H](C#N)N1CCC[N@@H+](CCO)CC1 70914122 343541613 /nfs/dbraw/zinc/54/16/13/343541613.db2.gz OYHWHEWQZHKIAY-SNVBAGLBSA-N 1 1 197.282 -0.102 10 30 ABEEMO CN(CC#N)C[C@H]1C[N@H+](C)CCO1 82462851 343604187 /nfs/dbraw/zinc/60/41/87/343604187.db2.gz MUCZYRGDMPNDMU-VIFPVBQESA-N 1 1 183.255 -0.228 10 30 ABEEMO CN(CC#N)C[C@H]1C[N@@H+](C)CCO1 82462851 343604190 /nfs/dbraw/zinc/60/41/90/343604190.db2.gz MUCZYRGDMPNDMU-VIFPVBQESA-N 1 1 183.255 -0.228 10 30 ABEEMO CN(CC#N)C[C@@H]1C[N@H+](C)CCO1 82462849 343604340 /nfs/dbraw/zinc/60/43/40/343604340.db2.gz MUCZYRGDMPNDMU-SECBINFHSA-N 1 1 183.255 -0.228 10 30 ABEEMO CN(CC#N)C[C@@H]1C[N@@H+](C)CCO1 82462849 343604342 /nfs/dbraw/zinc/60/43/42/343604342.db2.gz MUCZYRGDMPNDMU-SECBINFHSA-N 1 1 183.255 -0.228 10 30 ABEEMO C[C@@](O)(CO)C[NH2+]CCC#N 85254193 343641819 /nfs/dbraw/zinc/64/18/19/343641819.db2.gz AYLKIEJCSUCURP-ZETCQYMHSA-N 1 1 158.201 -0.767 10 30 ABEEMO C[C@](O)(CO)C[NH2+]CCC#N 85254192 343641851 /nfs/dbraw/zinc/64/18/51/343641851.db2.gz AYLKIEJCSUCURP-SSDOTTSWSA-N 1 1 158.201 -0.767 10 30 ABEEMO CC1=NOC(=O)C1CC[NH3+] 105928906 343736917 /nfs/dbraw/zinc/73/69/17/343736917.db2.gz YOIASVYVJVTHPC-YFKPBYRVSA-N 1 1 142.158 -0.116 10 30 ABEEMO C=CC[N@H+](CCO)CCCO 123163385 343781608 /nfs/dbraw/zinc/78/16/08/343781608.db2.gz HCEWXWJQKOOKND-UHFFFAOYSA-N 1 1 159.229 -0.151 10 30 ABEEMO C[C@@H]1C[N@H+](C/C(N)=N/O)CC[C@@H]1O 126969239 343801303 /nfs/dbraw/zinc/80/13/03/343801303.db2.gz ADWYRKFVEHNQEA-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)CC[C@@H]1O 126969239 343801304 /nfs/dbraw/zinc/80/13/04/343801304.db2.gz ADWYRKFVEHNQEA-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[N@H+](C/C(N)=N/O)CC[C@@H]1O 126969497 343801641 /nfs/dbraw/zinc/80/16/41/343801641.db2.gz ADWYRKFVEHNQEA-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[N@@H+](C/C(N)=N/O)CC[C@@H]1O 126969497 343801644 /nfs/dbraw/zinc/80/16/44/343801644.db2.gz ADWYRKFVEHNQEA-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[N@H+](CC=O)CC[C@@H]1O 127012176 343802712 /nfs/dbraw/zinc/80/27/12/343802712.db2.gz DSKYLVDYXPQURL-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[N@@H+](CC=O)CC[C@@H]1O 127012176 343802714 /nfs/dbraw/zinc/80/27/14/343802714.db2.gz DSKYLVDYXPQURL-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[N@H+](CC=O)CC[C@@H]1O 127012381 343802838 /nfs/dbraw/zinc/80/28/38/343802838.db2.gz DSKYLVDYXPQURL-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[N@@H+](CC=O)CC[C@@H]1O 127012381 343802840 /nfs/dbraw/zinc/80/28/40/343802840.db2.gz DSKYLVDYXPQURL-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C#CCN[C@]1(C[NH3+])C[C@H](C)N(C)C1 127050649 343803255 /nfs/dbraw/zinc/80/32/55/343803255.db2.gz HIADOLBRGSCPKB-UWVGGRQHSA-N 1 1 181.283 -0.369 10 30 ABEEMO C#CCN[C@@]1(C[NH3+])C[C@H](C)N(C)C1 127051074 343803269 /nfs/dbraw/zinc/80/32/69/343803269.db2.gz HIADOLBRGSCPKB-VHSXEESVSA-N 1 1 181.283 -0.369 10 30 ABEEMO C#CCN[C@]1(C[NH3+])C[C@@H](C)N(C)C1 127050442 343803296 /nfs/dbraw/zinc/80/32/96/343803296.db2.gz HIADOLBRGSCPKB-ZJUUUORDSA-N 1 1 181.283 -0.369 10 30 ABEEMO C#CCN[C@@]1(C[NH3+])C[C@@H](C)N(C)C1 127050858 343803325 /nfs/dbraw/zinc/80/33/25/343803325.db2.gz HIADOLBRGSCPKB-NXEZZACHSA-N 1 1 181.283 -0.369 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nc(N)no1 127788332 343819069 /nfs/dbraw/zinc/81/90/69/343819069.db2.gz PQGOIDDHDMRCET-SCSAIBSYSA-N 1 1 152.157 -0.325 10 30 ABEEMO C#CC[C@H]([NH3+])c1nc(N)no1 127788079 343819072 /nfs/dbraw/zinc/81/90/72/343819072.db2.gz PQGOIDDHDMRCET-BYPYZUCNSA-N 1 1 152.157 -0.325 10 30 ABEEMO C[C@H]1CN(C[C@H](N)C#N)C[C@@H](C)[N@H+]1C 127848835 343820545 /nfs/dbraw/zinc/82/05/45/343820545.db2.gz FECPUAFVFMWXEN-KXUCPTDWSA-N 1 1 196.298 -0.138 10 30 ABEEMO C[C@@H]1CN(/C(N)=N/O)C[C@@H](C)[NH+]1C 127992785 343822847 /nfs/dbraw/zinc/82/28/47/343822847.db2.gz KFCATKPBETVOKM-RNFRBKRXSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@H]1CN(/C(N)=N/O)C[C@@H](C)[N@@H+]1C 127992345 343823169 /nfs/dbraw/zinc/82/31/69/343823169.db2.gz KFCATKPBETVOKM-KNVOCYPGSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@H]1CN(/C(N)=N/O)C[C@@H](C)[N@H+]1C 127992345 343823170 /nfs/dbraw/zinc/82/31/70/343823170.db2.gz KFCATKPBETVOKM-KNVOCYPGSA-N 1 1 186.259 -0.285 10 30 ABEEMO C#CC[C@H]([NH3+])c1nc(N)n(C)n1 128294779 343827930 /nfs/dbraw/zinc/82/79/30/343827930.db2.gz JQXLANLVFSWFJK-YFKPBYRVSA-N 1 1 165.200 -0.580 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nc(N)n(C)n1 128294531 343828081 /nfs/dbraw/zinc/82/80/81/343828081.db2.gz JQXLANLVFSWFJK-RXMQYKEDSA-N 1 1 165.200 -0.580 10 30 ABEEMO C#CC[NH2+]CC(=O)Nc1n[nH]cc1C 129240784 343846617 /nfs/dbraw/zinc/84/66/17/343846617.db2.gz HUBLGEUIGKYEPR-UHFFFAOYSA-N 1 1 192.222 -0.121 10 30 ABEEMO C#CC[NH2+]Cc1cnnn1C 129691149 343854848 /nfs/dbraw/zinc/85/48/48/343854848.db2.gz BZRFENGGWISDIR-UHFFFAOYSA-N 1 1 150.185 -0.462 10 30 ABEEMO C#CCN(C)C(=O)[C@@H]1CSC[NH2+]1 129970647 343859291 /nfs/dbraw/zinc/85/92/91/343859291.db2.gz NPGPRPJJFBCSFZ-ZETCQYMHSA-N 1 1 184.264 -0.260 10 30 ABEEMO C#CCN(C)C(=O)[C@H]1CSC[NH2+]1 129970880 343859327 /nfs/dbraw/zinc/85/93/27/343859327.db2.gz NPGPRPJJFBCSFZ-SSDOTTSWSA-N 1 1 184.264 -0.260 10 30 ABEEMO N/C(N[C@H]1CCCCC[C@@H]1O)=[NH+]\O 130934076 343877597 /nfs/dbraw/zinc/87/75/97/343877597.db2.gz YDYVWKPRGCLBQP-BQBZGAKWSA-N 1 1 187.243 -0.027 10 30 ABEEMO N/C(N[C@@H]1CCCCC[C@H]1O)=[NH+]\O 130933874 343877808 /nfs/dbraw/zinc/87/78/08/343877808.db2.gz YDYVWKPRGCLBQP-RNFRBKRXSA-N 1 1 187.243 -0.027 10 30 ABEEMO N/C(NCc1cncs1)=[NH+]\O 131703280 343887691 /nfs/dbraw/zinc/88/76/91/343887691.db2.gz BCTUIBTVNDYYRE-UHFFFAOYSA-N 1 1 172.213 -0.063 10 30 ABEEMO C#C[C@@H](N)[C@@H]1C[N@H+](C)CCCN1C 132305342 343896187 /nfs/dbraw/zinc/89/61/87/343896187.db2.gz CNKHYRADQNZXFB-ZJUUUORDSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#CC(=O)[C@@H]1C[N@H+](C)CCCN1C 132259914 343896325 /nfs/dbraw/zinc/89/63/25/343896325.db2.gz LNZQBINTAIMTLP-VIFPVBQESA-N 1 1 180.251 -0.175 10 30 ABEEMO Cc1cc(C(N)=[NH+]N)c(C)nn1 132602055 343901317 /nfs/dbraw/zinc/90/13/17/343901317.db2.gz CPVYOCLFSPXZDX-UHFFFAOYSA-N 1 1 165.200 -0.328 10 30 ABEEMO CCc1nnc(C)cc1C(N)=[NH+]N 132601853 343901451 /nfs/dbraw/zinc/90/14/51/343901451.db2.gz MMCSFLRVJGZZNR-UHFFFAOYSA-N 1 1 179.227 -0.074 10 30 ABEEMO C#C[C@@H](C)NN1CC[NH+](C)CC1 135172781 343956663 /nfs/dbraw/zinc/95/66/63/343956663.db2.gz SNEWEAOZRVVSMK-SECBINFHSA-N 1 1 167.256 -0.240 10 30 ABEEMO C#C[C@H](C)NN1CC[NH+](C)CC1 135172762 343956667 /nfs/dbraw/zinc/95/66/67/343956667.db2.gz SNEWEAOZRVVSMK-VIFPVBQESA-N 1 1 167.256 -0.240 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)C#C 135348544 343959566 /nfs/dbraw/zinc/95/95/66/343959566.db2.gz QKWBJWYQCNOZOO-ZCFIWIBFSA-N 1 1 121.139 -0.461 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)C#C 135348520 343959644 /nfs/dbraw/zinc/95/96/44/343959644.db2.gz QKWBJWYQCNOZOO-LURJTMIESA-N 1 1 121.139 -0.461 10 30 ABEEMO C#CCOC(=O)[C@@H](C)[NH3+] 142056169 344009706 /nfs/dbraw/zinc/00/97/06/344009706.db2.gz BUWSVGDWXRLATH-RXMQYKEDSA-N 1 1 127.143 -0.490 10 30 ABEEMO C#CC[NH+](CC#C)CCOCCO 142760204 344014438 /nfs/dbraw/zinc/01/44/38/344014438.db2.gz JKZNFOWJFMPWSH-UHFFFAOYSA-N 1 1 181.235 -0.436 10 30 ABEEMO C#CC(=O)C[C@@H]1CN(C)CC[N@@H+]1C 149298754 344063918 /nfs/dbraw/zinc/06/39/18/344063918.db2.gz NBDSUDPQDCGNKQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@@H]1CN(C)CC[N@H+]1C 149298754 344063921 /nfs/dbraw/zinc/06/39/21/344063921.db2.gz NBDSUDPQDCGNKQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@@H]1C[N@@H+](C)CCN1C 149298754 344063923 /nfs/dbraw/zinc/06/39/23/344063923.db2.gz NBDSUDPQDCGNKQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@@H]1C[N@H+](C)CCN1C 149298754 344063925 /nfs/dbraw/zinc/06/39/25/344063925.db2.gz NBDSUDPQDCGNKQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CCNC(=O)[C@@H]([NH3+])c1cnn(C)c1 149341851 344064135 /nfs/dbraw/zinc/06/41/35/344064135.db2.gz FZDFHFODIFCQRJ-QMMMGPOBSA-N 1 1 192.222 -0.831 10 30 ABEEMO C#CCNC(=O)[C@H]([NH3+])c1cnn(C)c1 149342061 344064200 /nfs/dbraw/zinc/06/42/00/344064200.db2.gz FZDFHFODIFCQRJ-MRVPVSSYSA-N 1 1 192.222 -0.831 10 30 ABEEMO C#C[C@@H]([NH3+])C[C@@H]1CN(C)CCN1C 149478395 344066668 /nfs/dbraw/zinc/06/66/68/344066668.db2.gz HRMSGKPBEAIWFV-NXEZZACHSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#C[C@@H](C[C@H]1CN(C)CCN1C)[NH2+]C 149590240 344068090 /nfs/dbraw/zinc/06/80/90/344068090.db2.gz OIYQIGRSJOOHGO-QWRGUYRKSA-N 1 1 195.310 -0.157 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 149921366 344073196 /nfs/dbraw/zinc/07/31/96/344073196.db2.gz OSMAAJNBZMMKND-YUMQZZPRSA-N 1 1 157.213 -0.543 10 30 ABEEMO C=CC[N@H+]1C[C@H](O)[C@@H](CO)C1 149921581 344073304 /nfs/dbraw/zinc/07/33/04/344073304.db2.gz OSMAAJNBZMMKND-SFYZADRCSA-N 1 1 157.213 -0.543 10 30 ABEEMO N/C(NN1CCCCC1)=[NH+]\O 150307030 344079773 /nfs/dbraw/zinc/07/97/73/344079773.db2.gz ABEFMFKXNWHIOO-UHFFFAOYSA-N 1 1 158.205 -0.319 10 30 ABEEMO O=CC[N@H+]1C[C@H]2[C@@H](O)CC[C@H]2C1 156485235 344088822 /nfs/dbraw/zinc/08/88/22/344088822.db2.gz FSQLXZMDQGRKFT-YIZRAAEISA-N 1 1 169.224 -0.112 10 30 ABEEMO O=CC[N@H+]1C[C@H]2[C@H](O)CC[C@H]2C1 156485365 344088959 /nfs/dbraw/zinc/08/89/59/344088959.db2.gz FSQLXZMDQGRKFT-DJLDLDEBSA-N 1 1 169.224 -0.112 10 30 ABEEMO O=CC[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 156485103 344089028 /nfs/dbraw/zinc/08/90/28/344089028.db2.gz FSQLXZMDQGRKFT-XHNCKOQMSA-N 1 1 169.224 -0.112 10 30 ABEEMO O=CC[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 156484986 344089086 /nfs/dbraw/zinc/08/90/86/344089086.db2.gz FSQLXZMDQGRKFT-CIUDSAMLSA-N 1 1 169.224 -0.112 10 30 ABEEMO C[C@@H](O)[C@@H]1CC[N@@H+](CC=O)C1 156847651 344096208 /nfs/dbraw/zinc/09/62/08/344096208.db2.gz JNHZSOJEVLIMNI-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H](O)[C@H]1CC[N@@H+](CC=O)C1 156847792 344096468 /nfs/dbraw/zinc/09/64/68/344096468.db2.gz JNHZSOJEVLIMNI-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO O=CC[N@@H+]1CC[C@H](CO)C1 156845854 344096477 /nfs/dbraw/zinc/09/64/77/344096477.db2.gz VNHSKKJRTCPOTD-ZETCQYMHSA-N 1 1 143.186 -0.501 10 30 ABEEMO N/C(C[N@H+]1CC[C@@H](CO)C1)=N\O 156840605 344096492 /nfs/dbraw/zinc/09/64/92/344096492.db2.gz QIRCMGHBMQNGAP-ZCFIWIBFSA-N 1 1 173.216 -0.953 10 30 ABEEMO N/C(C[N@H+]1CC[C@H](CO)C1)=N\O 156840733 344096561 /nfs/dbraw/zinc/09/65/61/344096561.db2.gz QIRCMGHBMQNGAP-LURJTMIESA-N 1 1 173.216 -0.953 10 30 ABEEMO C[C@H](O)[C@@H]1CC[N@@H+](CC=O)C1 156847508 344096588 /nfs/dbraw/zinc/09/65/88/344096588.db2.gz JNHZSOJEVLIMNI-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H](O)[C@H]1CC[N@@H+](CC=O)C1 156847950 344096726 /nfs/dbraw/zinc/09/67/26/344096726.db2.gz JNHZSOJEVLIMNI-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO O=CC[N@@H+]1CC[C@@H](CO)C1 156845716 344096759 /nfs/dbraw/zinc/09/67/59/344096759.db2.gz VNHSKKJRTCPOTD-SSDOTTSWSA-N 1 1 143.186 -0.501 10 30 ABEEMO C[C@]1(O)CCC[N@H+](C/C(N)=N/O)C1 157437867 344107301 /nfs/dbraw/zinc/10/73/01/344107301.db2.gz DPJCYXLPQRUJBD-QMMMGPOBSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@]1(O)CCC[N@@H+](C/C(N)=N/O)C1 157437867 344107305 /nfs/dbraw/zinc/10/73/05/344107305.db2.gz DPJCYXLPQRUJBD-QMMMGPOBSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@@]1(O)CCC[N@H+](C/C(N)=N/O)C1 157438017 344107344 /nfs/dbraw/zinc/10/73/44/344107344.db2.gz DPJCYXLPQRUJBD-MRVPVSSYSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@@]1(O)CCC[N@@H+](C/C(N)=N/O)C1 157438017 344107346 /nfs/dbraw/zinc/10/73/46/344107346.db2.gz DPJCYXLPQRUJBD-MRVPVSSYSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@@]1(O)CCCN(/C(N)=[NH+]/O)C1 157536018 344109185 /nfs/dbraw/zinc/10/91/85/344109185.db2.gz BXPNORLYBAZSLQ-SSDOTTSWSA-N 1 1 173.216 -0.463 10 30 ABEEMO C[C@]1(O)CCCN(/C(N)=[NH+]/O)C1 157535868 344109246 /nfs/dbraw/zinc/10/92/46/344109246.db2.gz BXPNORLYBAZSLQ-ZETCQYMHSA-N 1 1 173.216 -0.463 10 30 ABEEMO CNC(=[NH+]N)c1ccncc1OC 157726526 344112516 /nfs/dbraw/zinc/11/25/16/344112516.db2.gz OJLFBLLLOOAHGO-UHFFFAOYSA-N 1 1 180.211 -0.070 10 30 ABEEMO C=C[C@@H](C)NC(=O)[C@H]1COCC[NH2+]1 158211805 344121419 /nfs/dbraw/zinc/12/14/19/344121419.db2.gz OJEYKZNFUOGPMO-HTQZYQBOSA-N 1 1 184.239 -0.335 10 30 ABEEMO C=C[C@@H](C)NC(=O)[C@@H]1COCC[NH2+]1 158211541 344121516 /nfs/dbraw/zinc/12/15/16/344121516.db2.gz OJEYKZNFUOGPMO-SFYZADRCSA-N 1 1 184.239 -0.335 10 30 ABEEMO C=C[C@H](C)NC(=O)[C@@H]1COCC[NH2+]1 158211380 344121546 /nfs/dbraw/zinc/12/15/46/344121546.db2.gz OJEYKZNFUOGPMO-YUMQZZPRSA-N 1 1 184.239 -0.335 10 30 ABEEMO C=C[C@H](C)NC(=O)[C@H]1COCC[NH2+]1 158211680 344121559 /nfs/dbraw/zinc/12/15/59/344121559.db2.gz OJEYKZNFUOGPMO-JGVFFNPUSA-N 1 1 184.239 -0.335 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 159035250 344137406 /nfs/dbraw/zinc/13/74/06/344137406.db2.gz KDBYJJKRNPSHBU-SFYZADRCSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 159035250 344137408 /nfs/dbraw/zinc/13/74/08/344137408.db2.gz KDBYJJKRNPSHBU-SFYZADRCSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+]2CCC[C@H]2C1 159035508 344137413 /nfs/dbraw/zinc/13/74/13/344137413.db2.gz KDBYJJKRNPSHBU-YUMQZZPRSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+]2CCC[C@H]2C1 159035508 344137415 /nfs/dbraw/zinc/13/74/15/344137415.db2.gz KDBYJJKRNPSHBU-YUMQZZPRSA-N 1 1 198.270 -0.093 10 30 ABEEMO C[C@@H]1C[C@@H](N/C(N)=N/O)CC[N@@H+]1C 159035928 344137440 /nfs/dbraw/zinc/13/74/40/344137440.db2.gz PTLBAGWUFMNYRY-RQJHMYQMSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@@H]1C[C@@H](N/C(N)=N/O)CC[N@H+]1C 159035928 344137441 /nfs/dbraw/zinc/13/74/41/344137441.db2.gz PTLBAGWUFMNYRY-RQJHMYQMSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@H]1C[C@@H](N/C(N)=N/O)CC[N@@H+]1C 159036088 344137506 /nfs/dbraw/zinc/13/75/06/344137506.db2.gz PTLBAGWUFMNYRY-BQBZGAKWSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@H]1C[C@@H](N/C(N)=N/O)CC[N@H+]1C 159036088 344137508 /nfs/dbraw/zinc/13/75/08/344137508.db2.gz PTLBAGWUFMNYRY-BQBZGAKWSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@@H]1C[C@H](N/C(N)=N/O)CC[N@@H+]1C 159035650 344137525 /nfs/dbraw/zinc/13/75/25/344137525.db2.gz PTLBAGWUFMNYRY-RNFRBKRXSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@@H]1C[C@H](N/C(N)=N/O)CC[N@H+]1C 159035650 344137526 /nfs/dbraw/zinc/13/75/26/344137526.db2.gz PTLBAGWUFMNYRY-RNFRBKRXSA-N 1 1 186.259 -0.237 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 159035119 344137647 /nfs/dbraw/zinc/13/76/47/344137647.db2.gz KDBYJJKRNPSHBU-HTQZYQBOSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 159035119 344137648 /nfs/dbraw/zinc/13/76/48/344137648.db2.gz KDBYJJKRNPSHBU-HTQZYQBOSA-N 1 1 198.270 -0.093 10 30 ABEEMO C[C@H]1C[C@H](N/C(N)=N/O)CC[N@@H+]1C 159035840 344137658 /nfs/dbraw/zinc/13/76/58/344137658.db2.gz PTLBAGWUFMNYRY-NKWVEPMBSA-N 1 1 186.259 -0.237 10 30 ABEEMO C[C@H]1C[C@H](N/C(N)=N/O)CC[N@H+]1C 159035840 344137660 /nfs/dbraw/zinc/13/76/60/344137660.db2.gz PTLBAGWUFMNYRY-NKWVEPMBSA-N 1 1 186.259 -0.237 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 159035377 344137708 /nfs/dbraw/zinc/13/77/08/344137708.db2.gz KDBYJJKRNPSHBU-JGVFFNPUSA-N 1 1 198.270 -0.093 10 30 ABEEMO N/C(=N\O)N[C@H]1CC[N@H+]2CCC[C@@H]2C1 159035377 344137710 /nfs/dbraw/zinc/13/77/10/344137710.db2.gz KDBYJJKRNPSHBU-JGVFFNPUSA-N 1 1 198.270 -0.093 10 30 ABEEMO C[N@H+]1CC[C@@](O)(CC=O)C1 159356223 344142911 /nfs/dbraw/zinc/14/29/11/344142911.db2.gz GQKUFHGTLCOJKY-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO C[N@H+]1CC[C@](O)(CC=O)C1 159356086 344142936 /nfs/dbraw/zinc/14/29/36/344142936.db2.gz GQKUFHGTLCOJKY-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO OC[C@H]1COCC[N@H+]1CCS 159542784 344146993 /nfs/dbraw/zinc/14/69/93/344146993.db2.gz LBIIAVHRMHAUQV-ZETCQYMHSA-N 1 1 177.269 -0.391 10 30 ABEEMO OC[C@@H]1COCC[N@@H+]1CCS 159542935 344146981 /nfs/dbraw/zinc/14/69/81/344146981.db2.gz LBIIAVHRMHAUQV-SSDOTTSWSA-N 1 1 177.269 -0.391 10 30 ABEEMO OC[C@@H]1COCC[N@H+]1CCS 159542935 344146983 /nfs/dbraw/zinc/14/69/83/344146983.db2.gz LBIIAVHRMHAUQV-SSDOTTSWSA-N 1 1 177.269 -0.391 10 30 ABEEMO OC[C@H]1COCC[N@@H+]1CCS 159542784 344146992 /nfs/dbraw/zinc/14/69/92/344146992.db2.gz LBIIAVHRMHAUQV-ZETCQYMHSA-N 1 1 177.269 -0.391 10 30 ABEEMO C#Cc1c[nH]c(N)[nH+]1 159729282 344151129 /nfs/dbraw/zinc/15/11/29/344151129.db2.gz MXNSPBZHLQZNLN-UHFFFAOYSA-N 1 1 107.116 -0.027 10 30 ABEEMO Cc1nn(C)cc1CN/C(N)=[NH+]/O 160272624 344161469 /nfs/dbraw/zinc/16/14/69/344161469.db2.gz JZBHNMDWMNKDOX-UHFFFAOYSA-N 1 1 183.215 -0.478 10 30 ABEEMO CC#CCCN1CC[NH2+]CC1=O 161586697 344193841 /nfs/dbraw/zinc/19/38/41/344193841.db2.gz MAGDHWOBJQWFRH-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO C[C@@H](C#N)n1cnc(C[NH3+])n1 162981584 344216925 /nfs/dbraw/zinc/21/69/25/344216925.db2.gz WKPJHFJIRUAAMJ-YFKPBYRVSA-N 1 1 151.173 -0.179 10 30 ABEEMO C[C@H](C#N)n1cnc(C[NH3+])n1 162981669 344216941 /nfs/dbraw/zinc/21/69/41/344216941.db2.gz WKPJHFJIRUAAMJ-RXMQYKEDSA-N 1 1 151.173 -0.179 10 30 ABEEMO N#CCn1cnc(C[NH3+])n1 162982196 344217004 /nfs/dbraw/zinc/21/70/04/344217004.db2.gz SPTGWRRNXBTUDQ-UHFFFAOYSA-N 1 1 137.146 -0.740 10 30 ABEEMO CNC(=[NH+]N)N1CCCN(C)CC1 164632107 344248191 /nfs/dbraw/zinc/24/81/91/344248191.db2.gz QNKFJQBIJKLKMY-UHFFFAOYSA-N 1 1 185.275 -0.927 10 30 ABEEMO CNC(NCc1cn[nH]c1C)=[NH+]N 164698813 344250015 /nfs/dbraw/zinc/25/00/15/344250015.db2.gz JEAHPUAYZARNSX-UHFFFAOYSA-N 1 1 182.231 -0.743 10 30 ABEEMO CNC(=[NH+]N)N1CC[C@@H](N(C)C)C1 164709567 344250557 /nfs/dbraw/zinc/25/05/57/344250557.db2.gz AGONTLKBPBRNMX-SSDOTTSWSA-N 1 1 185.275 -0.929 10 30 ABEEMO C#CC(=O)NCC(F)(F)C[NH3+] 164889503 344253911 /nfs/dbraw/zinc/25/39/11/344253911.db2.gz WDYUKTMQRZOYGX-UHFFFAOYSA-N 1 1 162.139 -0.670 10 30 ABEEMO CCNC(=[NH+]N)N1CCCN(C)CC1 164923995 344254568 /nfs/dbraw/zinc/25/45/68/344254568.db2.gz VNBRTHYFCUMQDZ-UHFFFAOYSA-N 1 1 199.302 -0.537 10 30 ABEEMO N[NH+]=C(NCc1cnc[nH]1)NC1CC1 165488759 344265188 /nfs/dbraw/zinc/26/51/88/344265188.db2.gz SHEOXEPQQAWLLD-UHFFFAOYSA-N 1 1 194.242 -0.519 10 30 ABEEMO C#C[C@H](C)[NH2+][C@H](C)CN 166584185 344284965 /nfs/dbraw/zinc/28/49/65/344284965.db2.gz UGEDWQMIWLAJMZ-NKWVEPMBSA-N 1 1 126.203 -0.055 10 30 ABEEMO C#C[C@@H](C)[NH2+][C@@H](C)CN 166584305 344285005 /nfs/dbraw/zinc/28/50/05/344285005.db2.gz UGEDWQMIWLAJMZ-RQJHMYQMSA-N 1 1 126.203 -0.055 10 30 ABEEMO C#C[C@H](C)[NH2+][C@@H](C)CN 166584067 344285108 /nfs/dbraw/zinc/28/51/08/344285108.db2.gz UGEDWQMIWLAJMZ-BQBZGAKWSA-N 1 1 126.203 -0.055 10 30 ABEEMO C#C[C@@H](C)[NH2+][C@H](C)CN 166584410 344285127 /nfs/dbraw/zinc/28/51/27/344285127.db2.gz UGEDWQMIWLAJMZ-RNFRBKRXSA-N 1 1 126.203 -0.055 10 30 ABEEMO C#C[C@@H](C)NC(=O)[C@H]1CSC[NH2+]1 166778201 344288529 /nfs/dbraw/zinc/28/85/29/344288529.db2.gz PHGPXTNNESCWOX-RNFRBKRXSA-N 1 1 184.264 -0.213 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@@H]1CSC[NH2+]1 166777861 344288625 /nfs/dbraw/zinc/28/86/25/344288625.db2.gz PHGPXTNNESCWOX-BQBZGAKWSA-N 1 1 184.264 -0.213 10 30 ABEEMO C#C[C@@H](C)NC(=O)[C@@H]1CSC[NH2+]1 166777971 344288917 /nfs/dbraw/zinc/28/89/17/344288917.db2.gz PHGPXTNNESCWOX-RQJHMYQMSA-N 1 1 184.264 -0.213 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@H]1CSC[NH2+]1 166778088 344288922 /nfs/dbraw/zinc/28/89/22/344288922.db2.gz PHGPXTNNESCWOX-NKWVEPMBSA-N 1 1 184.264 -0.213 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@H]1COCC[NH2+]1 166836999 344290025 /nfs/dbraw/zinc/29/00/25/344290025.db2.gz OLIJWLQSOUZDJC-JGVFFNPUSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#C[C@@H](C)NC(=O)[C@@H]1COCC[NH2+]1 166836870 344290170 /nfs/dbraw/zinc/29/01/70/344290170.db2.gz OLIJWLQSOUZDJC-SFYZADRCSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#C[C@@H](C)NC(=O)[C@H]1COCC[NH2+]1 166837119 344290316 /nfs/dbraw/zinc/29/03/16/344290316.db2.gz OLIJWLQSOUZDJC-HTQZYQBOSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@@H]1COCC[NH2+]1 166836762 344290336 /nfs/dbraw/zinc/29/03/36/344290336.db2.gz OLIJWLQSOUZDJC-YUMQZZPRSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#C[C@@H](C)[NH2+][C@H](C)/C(N)=N/O 166859546 344290995 /nfs/dbraw/zinc/29/09/95/344290995.db2.gz KOTOBSARLSRMKJ-PHDIDXHHSA-N 1 1 155.201 -0.267 10 30 ABEEMO C#C[C@@H](C)[NH2+][C@@H](C)/C(N)=N/O 166859346 344291138 /nfs/dbraw/zinc/29/11/38/344291138.db2.gz KOTOBSARLSRMKJ-RITPCOANSA-N 1 1 155.201 -0.267 10 30 ABEEMO C#C[C@H](C)[NH2+]C/C(N)=N/O 166855628 344291228 /nfs/dbraw/zinc/29/12/28/344291228.db2.gz BEKQZYUSLJVHBU-YFKPBYRVSA-N 1 1 141.174 -0.656 10 30 ABEEMO C#C[C@H](C)[NH2+][C@H](C)/C(N)=N/O 166859438 344291276 /nfs/dbraw/zinc/29/12/76/344291276.db2.gz KOTOBSARLSRMKJ-NTSWFWBYSA-N 1 1 155.201 -0.267 10 30 ABEEMO C#C[C@@H](C)[NH2+]C/C(N)=N/O 166855736 344291290 /nfs/dbraw/zinc/29/12/90/344291290.db2.gz BEKQZYUSLJVHBU-RXMQYKEDSA-N 1 1 141.174 -0.656 10 30 ABEEMO C#C[C@H](C)[NH2+][C@@H](C)/C(N)=N/O 166859259 344291356 /nfs/dbraw/zinc/29/13/56/344291356.db2.gz KOTOBSARLSRMKJ-WDSKDSINSA-N 1 1 155.201 -0.267 10 30 ABEEMO CC#CCn1cnc(C[NH3+])n1 167466577 344305710 /nfs/dbraw/zinc/30/57/10/344305710.db2.gz XJWPDJLTEHGWJN-UHFFFAOYSA-N 1 1 150.185 -0.240 10 30 ABEEMO C#CCn1cnc(C[NH3+])n1 167467645 344305856 /nfs/dbraw/zinc/30/58/56/344305856.db2.gz GDBCOUKVELPIFS-UHFFFAOYSA-N 1 1 136.158 -0.630 10 30 ABEEMO C=CCn1cnc(C[NH3+])n1 167471007 344305992 /nfs/dbraw/zinc/30/59/92/344305992.db2.gz USZAPQLCGKSAEJ-UHFFFAOYSA-N 1 1 138.174 -0.077 10 30 ABEEMO C#CCn1cnc(C[NH2+]C)n1 167486196 344306469 /nfs/dbraw/zinc/30/64/69/344306469.db2.gz VHFWURRFFKMAJE-UHFFFAOYSA-N 1 1 150.185 -0.369 10 30 ABEEMO CC#CC[NH2+][C@@H]1CC(=O)N(CC)C1=O 167812424 344314866 /nfs/dbraw/zinc/31/48/66/344314866.db2.gz YMVLOVJBWKMNKX-MRVPVSSYSA-N 1 1 194.234 -0.253 10 30 ABEEMO CC#CC[NH2+][C@@H]1CC(=O)NC1=O 167812914 344314898 /nfs/dbraw/zinc/31/48/98/344314898.db2.gz CALCRUDBECEFIY-ZCFIWIBFSA-N 1 1 166.180 -0.986 10 30 ABEEMO CC#CC[NH2+][C@H]1CC(=O)NC1=O 167813019 344314933 /nfs/dbraw/zinc/31/49/33/344314933.db2.gz CALCRUDBECEFIY-LURJTMIESA-N 1 1 166.180 -0.986 10 30 ABEEMO CC#CC[NH2+][C@H]1CC(=O)N(CC)C1=O 167812329 344314937 /nfs/dbraw/zinc/31/49/37/344314937.db2.gz YMVLOVJBWKMNKX-QMMMGPOBSA-N 1 1 194.234 -0.253 10 30 ABEEMO CC#CCNC(=O)[C@@H]1COCC[NH2+]1 167939064 344317327 /nfs/dbraw/zinc/31/73/27/344317327.db2.gz LYIHOLRSXQDHOY-QMMMGPOBSA-N 1 1 182.223 -0.886 10 30 ABEEMO CC#CCNC(=O)[C@H]1COCC[NH2+]1 167939148 344317738 /nfs/dbraw/zinc/31/77/38/344317738.db2.gz LYIHOLRSXQDHOY-MRVPVSSYSA-N 1 1 182.223 -0.886 10 30 ABEEMO CC1(O)CC[NH+](C/C(N)=N/O)CC1 168686020 344335016 /nfs/dbraw/zinc/33/50/16/344335016.db2.gz LTOCEWDGMVGXAC-UHFFFAOYSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@@H](C#N)CNN1CC[NH+](C)CC1 215033918 344385186 /nfs/dbraw/zinc/38/51/86/344385186.db2.gz ZAEQWCCQGFPPFS-VIFPVBQESA-N 1 1 182.271 -0.102 10 30 ABEEMO C[C@H](C#N)CNN1CC[NH+](C)CC1 215033871 344385279 /nfs/dbraw/zinc/38/52/79/344385279.db2.gz ZAEQWCCQGFPPFS-SECBINFHSA-N 1 1 182.271 -0.102 10 30 ABEEMO CC#CCNN1CC[NH+](C)CC1 215097252 344385804 /nfs/dbraw/zinc/38/58/04/344385804.db2.gz HGQOHGVMYGLFMR-UHFFFAOYSA-N 1 1 167.256 -0.238 10 30 ABEEMO C[C@H](C#N)NN1CC[NH+](C)CC1 215122585 344385809 /nfs/dbraw/zinc/38/58/09/344385809.db2.gz VRSQSZISYARAOV-MRVPVSSYSA-N 1 1 168.244 -0.350 10 30 ABEEMO C[C@@H](C#N)NN1CC[NH+](C)CC1 215122544 344385945 /nfs/dbraw/zinc/38/59/45/344385945.db2.gz VRSQSZISYARAOV-QMMMGPOBSA-N 1 1 168.244 -0.350 10 30 ABEEMO C[NH+]1CCN(NC(=O)CS)CC1 215169746 344386749 /nfs/dbraw/zinc/38/67/49/344386749.db2.gz XMKMZGMRRYYDKR-UHFFFAOYSA-N 1 1 189.284 -0.805 10 30 ABEEMO CC#CCSC(=N)NC(N)=[NH2+] 215768986 344391860 /nfs/dbraw/zinc/39/18/60/344391860.db2.gz BOXZGWAJICMLBI-UHFFFAOYSA-N 1 1 170.241 -0.049 10 30 ABEEMO N=C(NC(N)=[NH2+])S[C@H]1CCOC1 215775285 344391967 /nfs/dbraw/zinc/39/19/67/344391967.db2.gz HZWBNKYTVBMKCS-BYPYZUCNSA-N 1 1 188.256 -0.283 10 30 ABEEMO N=C(NC(N)=[NH2+])S[C@@H]1CCOC1 215775244 344392048 /nfs/dbraw/zinc/39/20/48/344392048.db2.gz HZWBNKYTVBMKCS-SCSAIBSYSA-N 1 1 188.256 -0.283 10 30 ABEEMO C[C@H](C#N)SC(=N)NC(N)=[NH2+] 215762533 344392055 /nfs/dbraw/zinc/39/20/55/344392055.db2.gz QZSCVZQREUUUHY-GSVOUGTGSA-N 1 1 171.229 -0.160 10 30 ABEEMO N#CCSC(=N)NC(N)=[NH2+] 215771192 344392155 /nfs/dbraw/zinc/39/21/55/344392155.db2.gz HQDFCMOYOLZMNZ-UHFFFAOYSA-N 1 1 157.202 -0.549 10 30 ABEEMO C[C@@H](C#N)SC(=N)NC(N)=[NH2+] 215762489 344392196 /nfs/dbraw/zinc/39/21/96/344392196.db2.gz QZSCVZQREUUUHY-VKHMYHEASA-N 1 1 171.229 -0.160 10 30 ABEEMO C[C@H]1CN(C[C@@H](N)C#N)CC[N@H+]1C 216606784 344398516 /nfs/dbraw/zinc/39/85/16/344398516.db2.gz IWBAQUCFWZKNSB-IUCAKERBSA-N 1 1 182.271 -0.527 10 30 ABEEMO C[C@@H]1CN(C[C@@H](N)C#N)CC[N@H+]1C 216606742 344398566 /nfs/dbraw/zinc/39/85/66/344398566.db2.gz IWBAQUCFWZKNSB-BDAKNGLRSA-N 1 1 182.271 -0.527 10 30 ABEEMO CC[N@H+]1CCN(C[C@@H](N)C#N)C[C@@H]1C 216609812 344398689 /nfs/dbraw/zinc/39/86/89/344398689.db2.gz RYJIHQBBAGZBDZ-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO CC[C@H]1CN(C[C@@H](N)C#N)CC[N@H+]1C 216613034 344398810 /nfs/dbraw/zinc/39/88/10/344398810.db2.gz XIZYJSURAOUCFV-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO CO[C@@H]1CC[N@H+](CC=O)C1 217773760 344406093 /nfs/dbraw/zinc/40/60/93/344406093.db2.gz VEKTYSSZYXSUKR-SSDOTTSWSA-N 1 1 143.186 -0.094 10 30 ABEEMO CO[C@@H]1CC[N@@H+](CC=O)C1 217773760 344406094 /nfs/dbraw/zinc/40/60/94/344406094.db2.gz VEKTYSSZYXSUKR-SSDOTTSWSA-N 1 1 143.186 -0.094 10 30 ABEEMO CO[C@H]1CC[N@H+](CC=O)C1 217773842 344406304 /nfs/dbraw/zinc/40/63/04/344406304.db2.gz VEKTYSSZYXSUKR-ZETCQYMHSA-N 1 1 143.186 -0.094 10 30 ABEEMO CO[C@H]1CC[N@@H+](CC=O)C1 217773842 344406306 /nfs/dbraw/zinc/40/63/06/344406306.db2.gz VEKTYSSZYXSUKR-ZETCQYMHSA-N 1 1 143.186 -0.094 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@H+](C)CCO1 217842887 344406541 /nfs/dbraw/zinc/40/65/41/344406541.db2.gz KNEYJLXYJHRWRK-DTWKUNHWSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@@H+](C)CCO1 217842887 344406543 /nfs/dbraw/zinc/40/65/43/344406543.db2.gz KNEYJLXYJHRWRK-DTWKUNHWSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@H+](C)CCO1 217842808 344406667 /nfs/dbraw/zinc/40/66/67/344406667.db2.gz KNEYJLXYJHRWRK-IUCAKERBSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@@H+](C)CCO1 217842808 344406668 /nfs/dbraw/zinc/40/66/68/344406668.db2.gz KNEYJLXYJHRWRK-IUCAKERBSA-N 1 1 169.224 -0.299 10 30 ABEEMO C[N@H+]1CC[C@](O)([C@@]2(C#N)CCOC2)C1 218267636 344411053 /nfs/dbraw/zinc/41/10/53/344411053.db2.gz BUJAPFCVISKCII-NXEZZACHSA-N 1 1 196.250 -0.017 10 30 ABEEMO C[N@H+]1CC[C@@](O)([C@@]2(C#N)CCOC2)C1 218267576 344411073 /nfs/dbraw/zinc/41/10/73/344411073.db2.gz BUJAPFCVISKCII-ZJUUUORDSA-N 1 1 196.250 -0.017 10 30 ABEEMO C[N@H+]1CCCN(CC[C@@H](N)C#N)CC1 218513938 344413304 /nfs/dbraw/zinc/41/33/04/344413304.db2.gz JSAGTUIXCPBIMN-SNVBAGLBSA-N 1 1 196.298 -0.135 10 30 ABEEMO C[N@H+]1CCCN(C[C@@H](N)C#N)CC1 219194026 344421105 /nfs/dbraw/zinc/42/11/05/344421105.db2.gz AQZMBGCHSDKPRR-VIFPVBQESA-N 1 1 182.271 -0.525 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](C(N)=O)C1 219461329 344424012 /nfs/dbraw/zinc/42/40/12/344424012.db2.gz SHUOIXDIFSZMME-SSDOTTSWSA-N 1 1 152.197 -0.573 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](C(N)=O)C1 219461256 344424231 /nfs/dbraw/zinc/42/42/31/344424231.db2.gz SHUOIXDIFSZMME-ZETCQYMHSA-N 1 1 152.197 -0.573 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+]1CCC[C@@H](O)C1 221222262 344439985 /nfs/dbraw/zinc/43/99/85/344439985.db2.gz KTEPDUJYAOIQAL-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CCC[C@@H](O)C1 221222262 344439988 /nfs/dbraw/zinc/43/99/88/344439988.db2.gz KTEPDUJYAOIQAL-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CCC[C@@H](O)C1 221222329 344440040 /nfs/dbraw/zinc/44/00/40/344440040.db2.gz KTEPDUJYAOIQAL-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO CC1(O)C[NH+](CCS)C1 226303646 344497906 /nfs/dbraw/zinc/49/79/06/344497906.db2.gz BWXNUDDSUSDHTK-UHFFFAOYSA-N 1 1 147.243 -0.017 10 30 ABEEMO C[C@@H](C=O)N1CC[NH+](C)CC1 222062025 344448404 /nfs/dbraw/zinc/44/84/04/344448404.db2.gz NYEWJLGTNZMJQQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@H](C=O)N1CC[NH+](C)CC1 222062085 344448434 /nfs/dbraw/zinc/44/84/34/344448434.db2.gz NYEWJLGTNZMJQQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[N@H+]1CC[C@H](/C(N)=N\O)C1 222120220 344449358 /nfs/dbraw/zinc/44/93/58/344449358.db2.gz JCWIPJIXKAVDGV-YFKPBYRVSA-N 1 1 143.190 -0.316 10 30 ABEEMO CN1CC[N@@H+](C)C[C@@H]1CNCC#N 225337066 344480137 /nfs/dbraw/zinc/48/01/37/344480137.db2.gz BWWQTOSXXDGJKK-VIFPVBQESA-N 1 1 182.271 -0.655 10 30 ABEEMO N#CCC[N@H+]1CC[C@H](C(N)=O)C1 225688126 344484542 /nfs/dbraw/zinc/48/45/42/344484542.db2.gz WUXRXGDJCPEOMA-ZETCQYMHSA-N 1 1 167.212 -0.293 10 30 ABEEMO N#CCC[N@@H+]1CC[C@H](C(N)=O)C1 225688126 344484544 /nfs/dbraw/zinc/48/45/44/344484544.db2.gz WUXRXGDJCPEOMA-ZETCQYMHSA-N 1 1 167.212 -0.293 10 30 ABEEMO N#CCC[N@@H+]1CC[C@@H](C(N)=O)C1 225688099 344484696 /nfs/dbraw/zinc/48/46/96/344484696.db2.gz WUXRXGDJCPEOMA-SSDOTTSWSA-N 1 1 167.212 -0.293 10 30 ABEEMO N#CCC[N@H+]1CC[C@@H](C(N)=O)C1 225688099 344484694 /nfs/dbraw/zinc/48/46/94/344484694.db2.gz WUXRXGDJCPEOMA-SSDOTTSWSA-N 1 1 167.212 -0.293 10 30 ABEEMO C[N@@H+]1CCC[C@@H]1CN/C(N)=N/O 225927726 344489367 /nfs/dbraw/zinc/48/93/67/344489367.db2.gz MMPGHGMRLGFOEB-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@H+]1CCC[C@@H]1CN/C(N)=N/O 225927726 344489369 /nfs/dbraw/zinc/48/93/69/344489369.db2.gz MMPGHGMRLGFOEB-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@@H+]1CCC[C@H]1CN/C(N)=N/O 225927740 344489738 /nfs/dbraw/zinc/48/97/38/344489738.db2.gz MMPGHGMRLGFOEB-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@H+]1CCC[C@H]1CN/C(N)=N/O 225927740 344489740 /nfs/dbraw/zinc/48/97/40/344489740.db2.gz MMPGHGMRLGFOEB-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO C#CC(=O)[C@H]1C[N@@H+](C)CCN1C 226059393 344491338 /nfs/dbraw/zinc/49/13/38/344491338.db2.gz OGEMMVXQMQKNBS-MRVPVSSYSA-N 1 1 166.224 -0.566 10 30 ABEEMO C#CC(=O)[C@H]1C[N@H+](C)CCN1C 226059393 344491340 /nfs/dbraw/zinc/49/13/40/344491340.db2.gz OGEMMVXQMQKNBS-MRVPVSSYSA-N 1 1 166.224 -0.566 10 30 ABEEMO C#CCC(=O)[C@H]1C[N@@H+](C)CCN1C 226060503 344491352 /nfs/dbraw/zinc/49/13/52/344491352.db2.gz NHTJEGGVNNTBSQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CCC(=O)[C@H]1C[N@H+](C)CCN1C 226060503 344491353 /nfs/dbraw/zinc/49/13/53/344491353.db2.gz NHTJEGGVNNTBSQ-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C=CC(=O)[C@H]1C[N@@H+](C)CCN1C 226059180 344491540 /nfs/dbraw/zinc/49/15/40/344491540.db2.gz MAZNNPAVCSGONU-MRVPVSSYSA-N 1 1 168.240 -0.013 10 30 ABEEMO C=CC(=O)[C@H]1C[N@H+](C)CCN1C 226059180 344491543 /nfs/dbraw/zinc/49/15/43/344491543.db2.gz MAZNNPAVCSGONU-MRVPVSSYSA-N 1 1 168.240 -0.013 10 30 ABEEMO CNC(NC[C@H]1CCCN1C)=[NH+]N 226081433 344491708 /nfs/dbraw/zinc/49/17/08/344491708.db2.gz BLKPTBHKBHKNTP-SSDOTTSWSA-N 1 1 185.275 -0.881 10 30 ABEEMO C#C[C@@H](N)[C@H]1C[N@@H+](C)CCN1C 226069588 344491741 /nfs/dbraw/zinc/49/17/41/344491741.db2.gz FLTJPPGJLOFFCJ-RKDXNWHRSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#C[C@@H](N)[C@H]1C[N@H+](C)CCN1C 226069588 344491743 /nfs/dbraw/zinc/49/17/43/344491743.db2.gz FLTJPPGJLOFFCJ-RKDXNWHRSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#C[C@H](C)OC(=O)[C@@H](C)[NH3+] 226075186 344491774 /nfs/dbraw/zinc/49/17/74/344491774.db2.gz FQXDKCGPJFWYSP-NTSWFWBYSA-N 1 1 141.170 -0.102 10 30 ABEEMO C#CC[C@H](O)[C@@H]1CN(C)CC[N@H+]1C 226061531 344491867 /nfs/dbraw/zinc/49/18/67/344491867.db2.gz JTTLGPLYSNGILJ-UWVGGRQHSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@@H+](C)CCN1C 226061531 344491869 /nfs/dbraw/zinc/49/18/69/344491869.db2.gz JTTLGPLYSNGILJ-UWVGGRQHSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@H+](C)CCN1C 226061531 344491871 /nfs/dbraw/zinc/49/18/71/344491871.db2.gz JTTLGPLYSNGILJ-UWVGGRQHSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#C[C@@H](C)OC(=O)[C@H](C)[NH3+] 226075209 344491906 /nfs/dbraw/zinc/49/19/06/344491906.db2.gz FQXDKCGPJFWYSP-RITPCOANSA-N 1 1 141.170 -0.102 10 30 ABEEMO C#C[C@H](N)[C@H]1C[N@@H+](C)CCN1C 226069599 344491954 /nfs/dbraw/zinc/49/19/54/344491954.db2.gz FLTJPPGJLOFFCJ-DTWKUNHWSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#C[C@H](N)[C@H]1C[N@H+](C)CCN1C 226069599 344491956 /nfs/dbraw/zinc/49/19/56/344491956.db2.gz FLTJPPGJLOFFCJ-DTWKUNHWSA-N 1 1 167.256 -0.807 10 30 ABEEMO C#C[C@H](C)OC(=O)[C@H](C)[NH3+] 226075200 344492058 /nfs/dbraw/zinc/49/20/58/344492058.db2.gz FQXDKCGPJFWYSP-WDSKDSINSA-N 1 1 141.170 -0.102 10 30 ABEEMO C#C[C@@H](C)OC(=O)[C@@H](C)[NH3+] 226075194 344492075 /nfs/dbraw/zinc/49/20/75/344492075.db2.gz FQXDKCGPJFWYSP-PHDIDXHHSA-N 1 1 141.170 -0.102 10 30 ABEEMO CNC(NC[C@@H]1CCCN1C)=[NH+]N 226081420 344492096 /nfs/dbraw/zinc/49/20/96/344492096.db2.gz BLKPTBHKBHKNTP-ZETCQYMHSA-N 1 1 185.275 -0.881 10 30 ABEEMO C#CC[C@@H](O)[C@H]1CN(C)CC[N@H+]1C 226061543 344492131 /nfs/dbraw/zinc/49/21/31/344492131.db2.gz JTTLGPLYSNGILJ-NXEZZACHSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@@H](O)[C@H]1C[N@@H+](C)CCN1C 226061543 344492132 /nfs/dbraw/zinc/49/21/32/344492132.db2.gz JTTLGPLYSNGILJ-NXEZZACHSA-N 1 1 182.267 -0.384 10 30 ABEEMO C#CC[C@@H](O)[C@H]1C[N@H+](C)CCN1C 226061543 344492133 /nfs/dbraw/zinc/49/21/33/344492133.db2.gz JTTLGPLYSNGILJ-NXEZZACHSA-N 1 1 182.267 -0.384 10 30 ABEEMO Cc1c(CN/C(N)=[NH+]/O)cnn1C 226359271 344500794 /nfs/dbraw/zinc/50/07/94/344500794.db2.gz SRKSLAIBYRTDDJ-UHFFFAOYSA-N 1 1 183.215 -0.478 10 30 ABEEMO C#CC[NH2+]CC(=O)COC 226652265 344509609 /nfs/dbraw/zinc/50/96/09/344509609.db2.gz VWNOFRCPHUXACR-UHFFFAOYSA-N 1 1 141.170 -0.575 10 30 ABEEMO CN(C[C@@H](N)C#N)[C@@H]1CCC[N@@H+](C)C1 226732633 344511339 /nfs/dbraw/zinc/51/13/39/344511339.db2.gz OPUMHIFIOIRDNI-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@@H]1CC[N@@H+](CC=O)[C@@H]1CO 227059077 344520926 /nfs/dbraw/zinc/52/09/26/344520926.db2.gz OWOLEIJGJAFURW-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@@H+](CC=O)[C@@H]1CO 227059084 344521126 /nfs/dbraw/zinc/52/11/26/344521126.db2.gz OWOLEIJGJAFURW-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1CCN(/C(N)=[NH+]/O)[C@H]1CO 227213945 344525393 /nfs/dbraw/zinc/52/53/93/344525393.db2.gz CLBMMDOXHPDPGX-RITPCOANSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1CCN(/C(N)=[NH+]/O)[C@H]1CO 227213949 344525411 /nfs/dbraw/zinc/52/54/11/344525411.db2.gz CLBMMDOXHPDPGX-WDSKDSINSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1CCN(/C(N)=[NH+]/O)[C@@H]1CO 227213936 344525541 /nfs/dbraw/zinc/52/55/41/344525541.db2.gz CLBMMDOXHPDPGX-NTSWFWBYSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@@H]1CCN(/C(N)=[NH+]/O)[C@@H]1CO 227213929 344525593 /nfs/dbraw/zinc/52/55/93/344525593.db2.gz CLBMMDOXHPDPGX-PHDIDXHHSA-N 1 1 173.216 -0.607 10 30 ABEEMO N#Cc1c(NC2C[NH2+]C2)n[nH]c1N 227318429 344528284 /nfs/dbraw/zinc/52/82/84/344528284.db2.gz XWTGJXWBIIWHAZ-UHFFFAOYSA-N 1 1 178.199 -0.753 10 30 ABEEMO C#CC(=O)[C@H]1C[N@H+](C)CCCN1C 227679247 344544253 /nfs/dbraw/zinc/54/42/53/344544253.db2.gz LNZQBINTAIMTLP-SECBINFHSA-N 1 1 180.251 -0.175 10 30 ABEEMO C#C[C@H](N)[C@@H]1C[N@H+](C)CCCN1C 227684557 344544349 /nfs/dbraw/zinc/54/43/49/344544349.db2.gz CNKHYRADQNZXFB-UWVGGRQHSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#C[C@H](N)[C@H]1C[N@H+](C)CCCN1C 227684565 344544398 /nfs/dbraw/zinc/54/43/98/344544398.db2.gz CNKHYRADQNZXFB-VHSXEESVSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#C[C@@H](N)[C@H]1C[N@H+](C)CCCN1C 227684561 344544435 /nfs/dbraw/zinc/54/44/35/344544435.db2.gz CNKHYRADQNZXFB-NXEZZACHSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#CC(=O)C[C@H]1CN(C)CC[N@@H+]1C 228091269 344557163 /nfs/dbraw/zinc/55/71/63/344557163.db2.gz NBDSUDPQDCGNKQ-VIFPVBQESA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@H]1CN(C)CC[N@H+]1C 228091269 344557165 /nfs/dbraw/zinc/55/71/65/344557165.db2.gz NBDSUDPQDCGNKQ-VIFPVBQESA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@H]1C[N@@H+](C)CCN1C 228091269 344557168 /nfs/dbraw/zinc/55/71/68/344557168.db2.gz NBDSUDPQDCGNKQ-VIFPVBQESA-N 1 1 180.251 -0.175 10 30 ABEEMO C#CC(=O)C[C@H]1C[N@H+](C)CCN1C 228091269 344557171 /nfs/dbraw/zinc/55/71/71/344557171.db2.gz NBDSUDPQDCGNKQ-VIFPVBQESA-N 1 1 180.251 -0.175 10 30 ABEEMO C#C[C@H]([NH3+])C[C@H]1CN(C)CCN1C 228100273 344557843 /nfs/dbraw/zinc/55/78/43/344557843.db2.gz HRMSGKPBEAIWFV-UWVGGRQHSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#C[C@@H]([NH3+])C[C@H]1CN(C)CCN1C 228351450 344561381 /nfs/dbraw/zinc/56/13/81/344561381.db2.gz HRMSGKPBEAIWFV-ZJUUUORDSA-N 1 1 181.283 -0.417 10 30 ABEEMO C#C[C@H]([NH3+])C[C@@H]1CN(C)CCN1C 228351442 344561493 /nfs/dbraw/zinc/56/14/93/344561493.db2.gz HRMSGKPBEAIWFV-VHSXEESVSA-N 1 1 181.283 -0.417 10 30 ABEEMO C[C@H]1CN(C[C@@H](N)C#N)C[C@@H](C)[N@H+]1C 228829258 344569736 /nfs/dbraw/zinc/56/97/36/344569736.db2.gz FECPUAFVFMWXEN-AEJSXWLSSA-N 1 1 196.298 -0.138 10 30 ABEEMO C#CC[C@@H](C)[NH2+]C1CNC1 228891934 344573924 /nfs/dbraw/zinc/57/39/24/344573924.db2.gz WQHHUUVWGQWUKD-SSDOTTSWSA-N 1 1 138.214 -0.040 10 30 ABEEMO C#CC[C@H](C)[NH2+]C1CNC1 228891924 344574175 /nfs/dbraw/zinc/57/41/75/344574175.db2.gz WQHHUUVWGQWUKD-ZETCQYMHSA-N 1 1 138.214 -0.040 10 30 ABEEMO N#CCC[NH2+][C@@H]1CNC(=O)C1 229149289 344584404 /nfs/dbraw/zinc/58/44/04/344584404.db2.gz QCMCFSFIONCJKW-LURJTMIESA-N 1 1 153.185 -0.622 10 30 ABEEMO N#CCC[NH2+][C@H]1CNC(=O)C1 229149303 344584412 /nfs/dbraw/zinc/58/44/12/344584412.db2.gz QCMCFSFIONCJKW-ZCFIWIBFSA-N 1 1 153.185 -0.622 10 30 ABEEMO C#C[C@@H](C)[N@@H+]1CC[C@@](N)(C(=O)[O-])C1 229285131 344589003 /nfs/dbraw/zinc/58/90/03/344589003.db2.gz ITVCGXANVOWQPK-APPZFPTMSA-N 1 1 182.223 -0.504 10 30 ABEEMO C#C[C@H](C)[N@@H+]1CC[C@@](N)(C(=O)[O-])C1 229285145 344589182 /nfs/dbraw/zinc/58/91/82/344589182.db2.gz ITVCGXANVOWQPK-CBAPKCEASA-N 1 1 182.223 -0.504 10 30 ABEEMO C#CC[C@@H](NN)[C@@H]1C[N@H+](C)CCN1C 229509924 344599445 /nfs/dbraw/zinc/59/94/45/344599445.db2.gz LVJYIQYACITVAY-ZJUUUORDSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@H](NN)[C@@H]1C[N@@H+](C(C)C)CCO1 229525533 344600660 /nfs/dbraw/zinc/60/06/60/344600660.db2.gz ZTKYTSGMNJOVBN-UWVGGRQHSA-N 1 1 197.282 -0.439 10 30 ABEEMO C#C[C@H](NN)[C@H]1C[N@@H+](C(C)C)CCO1 229525543 344600748 /nfs/dbraw/zinc/60/07/48/344600748.db2.gz ZTKYTSGMNJOVBN-VHSXEESVSA-N 1 1 197.282 -0.439 10 30 ABEEMO C[C@@H]1C[N@H+](C)CC[C@@H]1N/C(N)=N\O 229669005 344610555 /nfs/dbraw/zinc/61/05/55/344610555.db2.gz SOVBREBYJOKQAQ-RQJHMYQMSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CC[C@@H]1N/C(N)=N\O 229669005 344610556 /nfs/dbraw/zinc/61/05/56/344610556.db2.gz SOVBREBYJOKQAQ-RQJHMYQMSA-N 1 1 186.259 -0.380 10 30 ABEEMO C#C[C@H](NN)[C@@H]1C[N@H+](C)CCCN1C 229757503 344615205 /nfs/dbraw/zinc/61/52/05/344615205.db2.gz HLXADLITYHBCIZ-UWVGGRQHSA-N 1 1 196.298 -0.913 10 30 ABEEMO C[C@@H](N/C(N)=N/O)c1cn[nH]c1 229793079 344616061 /nfs/dbraw/zinc/61/60/61/344616061.db2.gz AOWZRBIAPIJWKP-SCSAIBSYSA-N 1 1 169.188 -0.236 10 30 ABEEMO C[C@@H](NC(N)=[NH+]O)c1cn[nH]c1 229793079 344616063 /nfs/dbraw/zinc/61/60/63/344616063.db2.gz AOWZRBIAPIJWKP-SCSAIBSYSA-N 1 1 169.188 -0.236 10 30 ABEEMO C[C@@H](N/C(N)=[NH+]/O)c1cn[nH]c1 229793079 344616065 /nfs/dbraw/zinc/61/60/65/344616065.db2.gz AOWZRBIAPIJWKP-SCSAIBSYSA-N 1 1 169.188 -0.236 10 30 ABEEMO C#C[C@@H](CC)NC(=O)[C@@H]1COCC[NH2+]1 229985278 344622430 /nfs/dbraw/zinc/62/24/30/344622430.db2.gz YQKRRSSAAYLMEN-IUCAKERBSA-N 1 1 196.250 -0.497 10 30 ABEEMO C#C[C@@H](CC)NC(=O)[C@H]1COCC[NH2+]1 229985286 344622538 /nfs/dbraw/zinc/62/25/38/344622538.db2.gz YQKRRSSAAYLMEN-DTWKUNHWSA-N 1 1 196.250 -0.497 10 30 ABEEMO CO[C@H]1CCC[N@H+](C/C(N)=N/O)C1 230256076 344629810 /nfs/dbraw/zinc/62/98/10/344629810.db2.gz BILXVQZOQOKTGL-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO CO[C@H]1CCC[N@@H+](C/C(N)=N/O)C1 230256076 344629812 /nfs/dbraw/zinc/62/98/12/344629812.db2.gz BILXVQZOQOKTGL-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1CC[N@H+](C/C(N)=N/O)C[C@@H]1O 230255705 344629861 /nfs/dbraw/zinc/62/98/61/344629861.db2.gz VOHYMYPYRJHITN-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1CC[N@@H+](C/C(N)=N/O)C[C@@H]1O 230255705 344629863 /nfs/dbraw/zinc/62/98/63/344629863.db2.gz VOHYMYPYRJHITN-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1CC[N@H+](C/C(N)=N/O)C[C@@H]1O 230255707 344629985 /nfs/dbraw/zinc/62/99/85/344629985.db2.gz VOHYMYPYRJHITN-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1CC[N@@H+](C/C(N)=N/O)C[C@@H]1O 230255707 344629988 /nfs/dbraw/zinc/62/99/88/344629988.db2.gz VOHYMYPYRJHITN-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO CO[C@@H]1CCC[N@H+](C/C(N)=N/O)C1 230256074 344630149 /nfs/dbraw/zinc/63/01/49/344630149.db2.gz BILXVQZOQOKTGL-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO CO[C@@H]1CCC[N@@H+](C/C(N)=N/O)C1 230256074 344630151 /nfs/dbraw/zinc/63/01/51/344630151.db2.gz BILXVQZOQOKTGL-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1CCN(/C(N)=[NH+]/O)C[C@H]1O 230378546 344632573 /nfs/dbraw/zinc/63/25/73/344632573.db2.gz HLSWYYZGKAUSBT-PHDIDXHHSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1CCN(/C(N)=[NH+]/O)C[C@@H]1O 230378543 344632679 /nfs/dbraw/zinc/63/26/79/344632679.db2.gz HLSWYYZGKAUSBT-WDSKDSINSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1CCN(/C(N)=[NH+]/O)C[C@H]1O 230378549 344632777 /nfs/dbraw/zinc/63/27/77/344632777.db2.gz HLSWYYZGKAUSBT-NTSWFWBYSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@@H]1CCN(/C(N)=[NH+]/O)C[C@@H]1O 230378541 344633092 /nfs/dbraw/zinc/63/30/92/344633092.db2.gz HLSWYYZGKAUSBT-RITPCOANSA-N 1 1 173.216 -0.607 10 30 ABEEMO C#C[C@@H](C)OC(=O)C[NH3+] 230844212 344644266 /nfs/dbraw/zinc/64/42/66/344644266.db2.gz DBOQCAQRSVNMNW-RXMQYKEDSA-N 1 1 127.143 -0.490 10 30 ABEEMO C#C[C@H](C)OC(=O)C[NH3+] 230844186 344644423 /nfs/dbraw/zinc/64/44/23/344644423.db2.gz DBOQCAQRSVNMNW-YFKPBYRVSA-N 1 1 127.143 -0.490 10 30 ABEEMO C[C@H](C=O)[N@H+]1CC[C@H](O)C1 231554596 344654003 /nfs/dbraw/zinc/65/40/03/344654003.db2.gz ZSAQKTRZDUKGIO-RQJHMYQMSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@@H](C=O)[N@H+]1CC[C@H](O)C1 231554583 344654049 /nfs/dbraw/zinc/65/40/49/344654049.db2.gz ZSAQKTRZDUKGIO-BQBZGAKWSA-N 1 1 143.186 -0.360 10 30 ABEEMO C=C(C[NH3+])C[N@H+]1CC[C@@H](O)C1 231614856 344654851 /nfs/dbraw/zinc/65/48/51/344654851.db2.gz VGZUEDOLNQSZEW-MRVPVSSYSA-N 1 1 156.229 -0.432 10 30 ABEEMO C=C(C[NH3+])CN1CC[C@@H](O)C1 231614856 344654852 /nfs/dbraw/zinc/65/48/52/344654852.db2.gz VGZUEDOLNQSZEW-MRVPVSSYSA-N 1 1 156.229 -0.432 10 30 ABEEMO C=C(C[NH3+])CN1CCC(O)CC1 231589558 344655051 /nfs/dbraw/zinc/65/50/51/344655051.db2.gz XFIPYJGJAIQESM-UHFFFAOYSA-N 1 1 170.256 -0.042 10 30 ABEEMO C=C(C[NH3+])C[N@H+]1CC[C@H](O)C1 231614863 344655205 /nfs/dbraw/zinc/65/52/05/344655205.db2.gz VGZUEDOLNQSZEW-QMMMGPOBSA-N 1 1 156.229 -0.432 10 30 ABEEMO C=C(C[NH3+])CN1CC[C@H](O)C1 231614863 344655207 /nfs/dbraw/zinc/65/52/07/344655207.db2.gz VGZUEDOLNQSZEW-QMMMGPOBSA-N 1 1 156.229 -0.432 10 30 ABEEMO N#Cc1c(N2CC[NH2+]CC2)n[nH]c1N 231698604 344657422 /nfs/dbraw/zinc/65/74/22/344657422.db2.gz XZAANWYXIXGUPU-UHFFFAOYSA-N 1 1 192.226 -0.727 10 30 ABEEMO N/C(NCc1ccno1)=[NH+]\O 231922354 344664850 /nfs/dbraw/zinc/66/48/50/344664850.db2.gz YEQKRLPTBXCIPV-UHFFFAOYSA-N 1 1 156.145 -0.532 10 30 ABEEMO C[C@H](CC#N)[NH2+][C@@H]1CNC(=O)C1 232198331 344673303 /nfs/dbraw/zinc/67/33/03/344673303.db2.gz GBFNUPZNNMXDEH-RQJHMYQMSA-N 1 1 167.212 -0.233 10 30 ABEEMO C[C@H](CC#N)[NH2+][C@H]1CNC(=O)C1 232198336 344673348 /nfs/dbraw/zinc/67/33/48/344673348.db2.gz GBFNUPZNNMXDEH-RNFRBKRXSA-N 1 1 167.212 -0.233 10 30 ABEEMO C[C@@H](CC#N)[NH2+][C@H]1CNC(=O)C1 232198333 344673352 /nfs/dbraw/zinc/67/33/52/344673352.db2.gz GBFNUPZNNMXDEH-NKWVEPMBSA-N 1 1 167.212 -0.233 10 30 ABEEMO C[C@@H](CC#N)[NH2+][C@@H]1CNC(=O)C1 232198328 344673502 /nfs/dbraw/zinc/67/35/02/344673502.db2.gz GBFNUPZNNMXDEH-BQBZGAKWSA-N 1 1 167.212 -0.233 10 30 ABEEMO CNC(=O)[C@@H]1CCC[N@H+](CC=O)C1 232292570 344674759 /nfs/dbraw/zinc/67/47/59/344674759.db2.gz MDZDOPHRAHHXQJ-MRVPVSSYSA-N 1 1 184.239 -0.357 10 30 ABEEMO CNC(=O)[C@@H]1CCC[N@@H+](CC=O)C1 232292570 344674761 /nfs/dbraw/zinc/67/47/61/344674761.db2.gz MDZDOPHRAHHXQJ-MRVPVSSYSA-N 1 1 184.239 -0.357 10 30 ABEEMO CNC(=O)[C@H]1CCC[N@H+](CC=O)C1 232292572 344674863 /nfs/dbraw/zinc/67/48/63/344674863.db2.gz MDZDOPHRAHHXQJ-QMMMGPOBSA-N 1 1 184.239 -0.357 10 30 ABEEMO CNC(=O)[C@H]1CCC[N@@H+](CC=O)C1 232292572 344674864 /nfs/dbraw/zinc/67/48/64/344674864.db2.gz MDZDOPHRAHHXQJ-QMMMGPOBSA-N 1 1 184.239 -0.357 10 30 ABEEMO C#CC[N@@H+]1CCC[C@H]2C(=O)NC[C@@H]21 232298021 344675272 /nfs/dbraw/zinc/67/52/72/344675272.db2.gz HQHOEKKKTZTTFC-BDAKNGLRSA-N 1 1 178.235 -0.170 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H]2C(=O)NC[C@@H]21 232298019 344675515 /nfs/dbraw/zinc/67/55/15/344675515.db2.gz HQHOEKKKTZTTFC-IUCAKERBSA-N 1 1 178.235 -0.170 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1C[N@@H+](C(C)C)CCO1 232670926 344687422 /nfs/dbraw/zinc/68/74/22/344687422.db2.gz ZTKYTSGMNJOVBN-ZJUUUORDSA-N 1 1 197.282 -0.439 10 30 ABEEMO C#C[C@@H](NN)[C@H]1C[N@@H+](C(C)C)CCO1 232666956 344687533 /nfs/dbraw/zinc/68/75/33/344687533.db2.gz ZTKYTSGMNJOVBN-NXEZZACHSA-N 1 1 197.282 -0.439 10 30 ABEEMO C[C@@]1(O)CC[N@@H+](CC=O)C1 235415814 344749109 /nfs/dbraw/zinc/74/91/09/344749109.db2.gz JRJLSJNOWFMUCT-SSDOTTSWSA-N 1 1 143.186 -0.358 10 30 ABEEMO CC[C@H](CC#N)[NH+]1C[C@H](O)[C@@H](O)C1 234031965 344710228 /nfs/dbraw/zinc/71/02/28/344710228.db2.gz XETDNZFTESZKLX-VGMNWLOBSA-N 1 1 184.239 -0.284 10 30 ABEEMO C#CC[C@H](NN)[C@H]1CSCC[N@@H+]1C 234326099 344717278 /nfs/dbraw/zinc/71/72/78/344717278.db2.gz PNOUFTFHUCRIBF-DTWKUNHWSA-N 1 1 199.323 -0.111 10 30 ABEEMO C#C[C@@H](NN)[C@H]1CSCC[N@H+]1C 234328095 344717323 /nfs/dbraw/zinc/71/73/23/344717323.db2.gz IQHLSILLATYDAB-HTQZYQBOSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#C[C@@H](NN)[C@H]1CSCC[N@@H+]1C 234328095 344717324 /nfs/dbraw/zinc/71/73/24/344717324.db2.gz IQHLSILLATYDAB-HTQZYQBOSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#C[C@H](NN)[C@H]1C[N@H+](C)CCCN1C 234328016 344717335 /nfs/dbraw/zinc/71/73/35/344717335.db2.gz HLXADLITYHBCIZ-VHSXEESVSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1C[N@H+](C)CCCN1C 234329224 344717458 /nfs/dbraw/zinc/71/74/58/344717458.db2.gz HLXADLITYHBCIZ-ZJUUUORDSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@@H](NN)[C@H]1C[N@H+](C)CCCN1C 234328435 344717492 /nfs/dbraw/zinc/71/74/92/344717492.db2.gz HLXADLITYHBCIZ-NXEZZACHSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#CC[C@@H](NN)[C@@H]1CSCC[N@@H+]1C 234347501 344717910 /nfs/dbraw/zinc/71/79/10/344717910.db2.gz PNOUFTFHUCRIBF-BDAKNGLRSA-N 1 1 199.323 -0.111 10 30 ABEEMO C#CC[C@H](NN)[C@@H]1C[N@H+](C)CCN1C 234334173 344718134 /nfs/dbraw/zinc/71/81/34/344718134.db2.gz LVJYIQYACITVAY-UWVGGRQHSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#CC[C@H](NN)[C@H]1C[N@H+](C)CCN1C 234331947 344718140 /nfs/dbraw/zinc/71/81/40/344718140.db2.gz LVJYIQYACITVAY-VHSXEESVSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@H](NN)[C@@H]1CSCC[N@H+]1C 234353367 344718767 /nfs/dbraw/zinc/71/87/67/344718767.db2.gz IQHLSILLATYDAB-YUMQZZPRSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#C[C@H](NN)[C@@H]1CSCC[N@@H+]1C 234353367 344718768 /nfs/dbraw/zinc/71/87/68/344718768.db2.gz IQHLSILLATYDAB-YUMQZZPRSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#CC[C@H](NN)[C@@H]1CSCC[N@@H+]1C 234358798 344718833 /nfs/dbraw/zinc/71/88/33/344718833.db2.gz PNOUFTFHUCRIBF-IUCAKERBSA-N 1 1 199.323 -0.111 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1CSCC[N@H+]1C 234360230 344719306 /nfs/dbraw/zinc/71/93/06/344719306.db2.gz IQHLSILLATYDAB-SFYZADRCSA-N 1 1 185.296 -0.501 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1CSCC[N@@H+]1C 234360230 344719309 /nfs/dbraw/zinc/71/93/09/344719309.db2.gz IQHLSILLATYDAB-SFYZADRCSA-N 1 1 185.296 -0.501 10 30 ABEEMO CN[C@H](C#N)CN1CC[N@@H+](C)C[C@@H]1C 234437502 344721056 /nfs/dbraw/zinc/72/10/56/344721056.db2.gz WCIKWYKDPMCCST-VHSXEESVSA-N 1 1 196.298 -0.266 10 30 ABEEMO CNC(=[NH+]N)c1c[nH]ccc1=O 234514001 344722231 /nfs/dbraw/zinc/72/22/31/344722231.db2.gz KOHRGUTXWYAIOX-UHFFFAOYSA-N 1 1 166.184 -0.785 10 30 ABEEMO CO[C@H]1CC[N@H+](C/C(N)=N/O)C1 234794997 344727739 /nfs/dbraw/zinc/72/77/39/344727739.db2.gz MHJQOKPSAHTXGZ-LURJTMIESA-N 1 1 173.216 -0.547 10 30 ABEEMO CO[C@H]1CC[N@H+]([C@@H](C)/C(N)=N/O)C1 234812454 344728479 /nfs/dbraw/zinc/72/84/79/344728479.db2.gz OIURESYQJFEHDK-BQBZGAKWSA-N 1 1 187.243 -0.158 10 30 ABEEMO CO[C@@H]1CC[N@H+](C/C(N)=N/O)C1 234823500 344728944 /nfs/dbraw/zinc/72/89/44/344728944.db2.gz MHJQOKPSAHTXGZ-ZCFIWIBFSA-N 1 1 173.216 -0.547 10 30 ABEEMO CO[C@@H]1CC[N@@H+](C/C(N)=N/O)C1 234823500 344728945 /nfs/dbraw/zinc/72/89/45/344728945.db2.gz MHJQOKPSAHTXGZ-ZCFIWIBFSA-N 1 1 173.216 -0.547 10 30 ABEEMO CO[C@@H]1CC[N@H+]([C@@H](C)/C(N)=N/O)C1 234837699 344729241 /nfs/dbraw/zinc/72/92/41/344729241.db2.gz OIURESYQJFEHDK-NKWVEPMBSA-N 1 1 187.243 -0.158 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CC[C@@](C)(O)C1 235191886 344735634 /nfs/dbraw/zinc/73/56/34/344735634.db2.gz CERHSXUURUQCDX-HTRCEHHLSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1C[N@H+](C)CCCN1/C(N)=N/O 235323617 344743430 /nfs/dbraw/zinc/74/34/30/344743430.db2.gz QXXMGIRPKHADJO-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCCN1/C(N)=N/O 235323617 344743431 /nfs/dbraw/zinc/74/34/31/344743431.db2.gz QXXMGIRPKHADJO-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@@]1(O)CCN(/C(N)=[NH+]/O)C1 235415076 344748826 /nfs/dbraw/zinc/74/88/26/344748826.db2.gz ORKNUHFGJBBPID-ZCFIWIBFSA-N 1 1 159.189 -0.853 10 30 ABEEMO C[C@@]1(O)CC[N@H+](C/C(N)=N/O)C1 235415773 344749087 /nfs/dbraw/zinc/74/90/87/344749087.db2.gz DPDKANZABFQPSI-SSDOTTSWSA-N 1 1 173.216 -0.811 10 30 ABEEMO C[C@@]1(O)CC[N@@H+](C/C(N)=N/O)C1 235415773 344749088 /nfs/dbraw/zinc/74/90/88/344749088.db2.gz DPDKANZABFQPSI-SSDOTTSWSA-N 1 1 173.216 -0.811 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1C/C(N)=N/O 235469700 344751056 /nfs/dbraw/zinc/75/10/56/344751056.db2.gz IMUGYAOHEHFWAW-SSDOTTSWSA-N 1 1 186.259 -0.631 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@@](C)(O)C1 235508523 344752269 /nfs/dbraw/zinc/75/22/69/344752269.db2.gz CERHSXUURUQCDX-POYBYMJQSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1C[N@H+](C)CCN1/C(N)=N/O 235572833 344756472 /nfs/dbraw/zinc/75/64/72/344756472.db2.gz VQYGWLOXXSQGMX-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1/C(N)=N/O 235572833 344756473 /nfs/dbraw/zinc/75/64/73/344756473.db2.gz VQYGWLOXXSQGMX-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1CC[C@@H](N)C#N 235583898 344757451 /nfs/dbraw/zinc/75/74/51/344757451.db2.gz MXGYMMJPURKERA-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1C[C@@H](N)C#N 235587902 344758053 /nfs/dbraw/zinc/75/80/53/344758053.db2.gz WZLLDGKKOQOTDG-IUCAKERBSA-N 1 1 182.271 -0.527 10 30 ABEEMO C[C@H]1C[N@H+](C)CCCN1/C(N)=N/O 235607387 344759356 /nfs/dbraw/zinc/75/93/56/344759356.db2.gz QXXMGIRPKHADJO-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCCN1/C(N)=N/O 235607387 344759358 /nfs/dbraw/zinc/75/93/58/344759358.db2.gz QXXMGIRPKHADJO-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@]1(O)CCN(/C(N)=[NH+]/O)C1 235712708 344764623 /nfs/dbraw/zinc/76/46/23/344764623.db2.gz ORKNUHFGJBBPID-LURJTMIESA-N 1 1 159.189 -0.853 10 30 ABEEMO C[C@]1(O)CC[N@@H+](CC=O)C1 235713153 344764373 /nfs/dbraw/zinc/76/43/73/344764373.db2.gz JRJLSJNOWFMUCT-ZETCQYMHSA-N 1 1 143.186 -0.358 10 30 ABEEMO C[C@]1(O)CC[N@H+](C/C(N)=N/O)C1 235713131 344764584 /nfs/dbraw/zinc/76/45/84/344764584.db2.gz DPDKANZABFQPSI-ZETCQYMHSA-N 1 1 173.216 -0.811 10 30 ABEEMO C[C@]1(O)CC[N@@H+](C/C(N)=N/O)C1 235713131 344764587 /nfs/dbraw/zinc/76/45/87/344764587.db2.gz DPDKANZABFQPSI-ZETCQYMHSA-N 1 1 173.216 -0.811 10 30 ABEEMO N/C(NCc1ccncn1)=[NH+]/O 236332792 344781983 /nfs/dbraw/zinc/78/19/83/344781983.db2.gz SVWCMDWYKKCIMW-UHFFFAOYSA-N 1 1 167.172 -0.730 10 30 ABEEMO O[C@H]1C[N@@H+](CCCS)C[C@H]1O 236574196 344789704 /nfs/dbraw/zinc/78/97/04/344789704.db2.gz CCOVHWJTBZOURV-KNVOCYPGSA-N 1 1 177.269 -0.656 10 30 ABEEMO N#C[C@@H]1CCC[C@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 236604252 344790310 /nfs/dbraw/zinc/79/03/10/344790310.db2.gz PAWKSVWGUOMBMA-QCLAVDOMSA-N 1 1 196.250 -0.284 10 30 ABEEMO N#C[C@@H]1CCC[C@H]1[N@H+]1C[C@H](O)[C@H](O)C1 236604252 344790312 /nfs/dbraw/zinc/79/03/12/344790312.db2.gz PAWKSVWGUOMBMA-QCLAVDOMSA-N 1 1 196.250 -0.284 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 236605315 344790359 /nfs/dbraw/zinc/79/03/59/344790359.db2.gz PAWKSVWGUOMBMA-AATLWQCWSA-N 1 1 196.250 -0.284 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[N@H+]1C[C@H](O)[C@H](O)C1 236605315 344790360 /nfs/dbraw/zinc/79/03/60/344790360.db2.gz PAWKSVWGUOMBMA-AATLWQCWSA-N 1 1 196.250 -0.284 10 30 ABEEMO CN1CC[N@H+](C)C[C@@H]1C=O 238296291 344799580 /nfs/dbraw/zinc/79/95/80/344799580.db2.gz BNUNJSPRIXWOEG-SSDOTTSWSA-N 1 1 142.202 -0.569 10 30 ABEEMO CN1CC[N@@H+](C)C[C@@H]1C=O 238296291 344799581 /nfs/dbraw/zinc/79/95/81/344799581.db2.gz BNUNJSPRIXWOEG-SSDOTTSWSA-N 1 1 142.202 -0.569 10 30 ABEEMO C[N@H+]1C[C@@H]2CN(CC=O)C[C@@H]2C1 238353403 344802807 /nfs/dbraw/zinc/80/28/07/344802807.db2.gz BMLIFDZQUGGPRP-DTORHVGOSA-N 1 1 168.240 -0.321 10 30 ABEEMO CC[N@H+]1CCN(C[C@@H](N)C#N)C[C@H]1C 250354927 344832082 /nfs/dbraw/zinc/83/20/82/344832082.db2.gz RYJIHQBBAGZBDZ-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO CC[N@H+]1CCN(C[C@H](N)C#N)C[C@H]1C 250354925 344832273 /nfs/dbraw/zinc/83/22/73/344832273.db2.gz RYJIHQBBAGZBDZ-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[N@@H+]1CCCC(=NNC(N)=S)C1 250600198 344837217 /nfs/dbraw/zinc/83/72/17/344837217.db2.gz JUQRHOUOLWHXBS-UHFFFAOYSA-N 1 1 186.284 -0.099 10 30 ABEEMO C[N@H+]1CCCC(=NNC(N)=S)C1 250600198 344837219 /nfs/dbraw/zinc/83/72/19/344837219.db2.gz JUQRHOUOLWHXBS-UHFFFAOYSA-N 1 1 186.284 -0.099 10 30 ABEEMO CN(C[C@@H](N)C#N)[C@H]1CCC[N@@H+](C)C1 250618550 344837348 /nfs/dbraw/zinc/83/73/48/344837348.db2.gz OPUMHIFIOIRDNI-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO O=C[C@]1(C[N@@H+]2CC[C@H](O)C2)CCOC1 250875208 344842895 /nfs/dbraw/zinc/84/28/95/344842895.db2.gz TYMGECWDBRCEPG-VHSXEESVSA-N 1 1 199.250 -0.341 10 30 ABEEMO NC(=NO)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 252435624 344895931 /nfs/dbraw/zinc/89/59/31/344895931.db2.gz YCOKELGXGALGEZ-HTQZYQBOSA-N 1 1 198.270 -0.093 10 30 ABEEMO NC(=NO)N[C@@H]1CC[N@H+]2CCCC[C@H]12 252435624 344895933 /nfs/dbraw/zinc/89/59/33/344895933.db2.gz YCOKELGXGALGEZ-HTQZYQBOSA-N 1 1 198.270 -0.093 10 30 ABEEMO NC(=NO)N[C@H]1CC[N@@H+]2CCCC[C@H]12 252435625 344896037 /nfs/dbraw/zinc/89/60/37/344896037.db2.gz YCOKELGXGALGEZ-JGVFFNPUSA-N 1 1 198.270 -0.093 10 30 ABEEMO NC(=NO)N[C@H]1CC[N@H+]2CCCC[C@H]12 252435625 344896038 /nfs/dbraw/zinc/89/60/38/344896038.db2.gz YCOKELGXGALGEZ-JGVFFNPUSA-N 1 1 198.270 -0.093 10 30 ABEEMO C[C@@H](C(N)=NO)[N@H+]1CCC[C@H]1CO 252448947 344897396 /nfs/dbraw/zinc/89/73/96/344897396.db2.gz BGFWAFVHBVASOW-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](C(N)=NO)[N@H+]1CCC[C@H]1CO 252448948 344897413 /nfs/dbraw/zinc/89/74/13/344897413.db2.gz BGFWAFVHBVASOW-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO NC(=NO)[C@H]1CCC[N@H+]1[C@H]1CCOC1 252465418 344898459 /nfs/dbraw/zinc/89/84/59/344898459.db2.gz CVLXJJDYGDUTMF-JGVFFNPUSA-N 1 1 199.254 -0.014 10 30 ABEEMO NC(=NO)[C@@H]1CCC[N@H+]1[C@H]1CCOC1 252465419 344898472 /nfs/dbraw/zinc/89/84/72/344898472.db2.gz CVLXJJDYGDUTMF-YUMQZZPRSA-N 1 1 199.254 -0.014 10 30 ABEEMO C[C@H]1CC(=NNC(N)=S)C[N@@H+]1C 252493484 344900146 /nfs/dbraw/zinc/90/01/46/344900146.db2.gz PYYZPEJMSAPDRY-YFKPBYRVSA-N 1 1 186.284 -0.100 10 30 ABEEMO C[C@H]1CC(=NNC(N)=S)C[N@H+]1C 252493484 344900148 /nfs/dbraw/zinc/90/01/48/344900148.db2.gz PYYZPEJMSAPDRY-YFKPBYRVSA-N 1 1 186.284 -0.100 10 30 ABEEMO C[C@@H]1CC(=NNC(N)=S)C[N@@H+]1C 252493483 344900383 /nfs/dbraw/zinc/90/03/83/344900383.db2.gz PYYZPEJMSAPDRY-RXMQYKEDSA-N 1 1 186.284 -0.100 10 30 ABEEMO C[C@@H]1CC(=NNC(N)=S)C[N@H+]1C 252493483 344900385 /nfs/dbraw/zinc/90/03/85/344900385.db2.gz PYYZPEJMSAPDRY-RXMQYKEDSA-N 1 1 186.284 -0.100 10 30 ABEEMO C#C[C@H](N)[C@@H]1C[N@H+]2CCC[C@H]2CO1 252543455 344901052 /nfs/dbraw/zinc/90/10/52/344901052.db2.gz HAWDSELXZZMHCS-GUBZILKMSA-N 1 1 180.251 -0.190 10 30 ABEEMO C#C[C@H](N)[C@H]1C[N@H+]2CCC[C@H]2CO1 252543456 344901262 /nfs/dbraw/zinc/90/12/62/344901262.db2.gz HAWDSELXZZMHCS-LPEHRKFASA-N 1 1 180.251 -0.190 10 30 ABEEMO CN(C)C=[NH+]c1nonc1C(N)=O 252602922 344904313 /nfs/dbraw/zinc/90/43/13/344904313.db2.gz FMHVBZXCDHSFSL-UHFFFAOYSA-N 1 1 183.171 -0.610 10 30 ABEEMO NC(=[NH2+])N=NC1CCN(C2CC2)C1 252664664 344907163 /nfs/dbraw/zinc/90/71/63/344907163.db2.gz HKYWEFACXGVQQU-UHFFFAOYSA-N 1 1 181.243 -0.306 10 30 ABEEMO CN1CCC(N=NC(N)=[NH2+])C1 252667570 344907370 /nfs/dbraw/zinc/90/73/70/344907370.db2.gz LPGZJERJFMLGRS-UHFFFAOYSA-N 1 1 155.205 -0.839 10 30 ABEEMO CC(C)N1CCC(N=NC(N)=[NH2+])C1 252667843 344907881 /nfs/dbraw/zinc/90/78/81/344907881.db2.gz PBBHSFMLGZGRSZ-UHFFFAOYSA-N 1 1 183.259 -0.060 10 30 ABEEMO C#C[C@H](NN)[C@@H]1C[N@H+]2CCC[C@H]2CO1 252992570 344923999 /nfs/dbraw/zinc/92/39/99/344923999.db2.gz CQGORTNQTXGWGO-GUBZILKMSA-N 1 1 195.266 -0.685 10 30 ABEEMO C#C[C@H](NN)[C@H]1C[N@H+]2CCC[C@H]2CO1 252992571 344924072 /nfs/dbraw/zinc/92/40/72/344924072.db2.gz CQGORTNQTXGWGO-LPEHRKFASA-N 1 1 195.266 -0.685 10 30 ABEEMO C[C@H]1C[N@H+](CC(N)=NO)CC[C@H]1O 253171127 344929075 /nfs/dbraw/zinc/92/90/75/344929075.db2.gz ADWYRKFVEHNQEA-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[N@@H+](CC(N)=NO)CC[C@H]1O 253171127 344929077 /nfs/dbraw/zinc/92/90/77/344929077.db2.gz ADWYRKFVEHNQEA-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[N@H+](CC=O)CC[C@H]1O 253174855 344929083 /nfs/dbraw/zinc/92/90/83/344929083.db2.gz DSKYLVDYXPQURL-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[N@@H+](CC=O)CC[C@H]1O 253174855 344929085 /nfs/dbraw/zinc/92/90/85/344929085.db2.gz DSKYLVDYXPQURL-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[N@H+](CC(N)=NO)CC[C@H]1O 253171128 344929197 /nfs/dbraw/zinc/92/91/97/344929197.db2.gz ADWYRKFVEHNQEA-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[N@@H+](CC(N)=NO)CC[C@H]1O 253171128 344929199 /nfs/dbraw/zinc/92/91/99/344929199.db2.gz ADWYRKFVEHNQEA-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[N@H+](CC(N)=O)CCC1=NO 253287142 344932401 /nfs/dbraw/zinc/93/24/01/344932401.db2.gz PDJBPRLYBUHHGN-ZCFIWIBFSA-N 1 1 185.227 -0.356 10 30 ABEEMO C[C@@H]1C[N@@H+](CC(N)=O)CCC1=NO 253287142 344932405 /nfs/dbraw/zinc/93/24/05/344932405.db2.gz PDJBPRLYBUHHGN-ZCFIWIBFSA-N 1 1 185.227 -0.356 10 30 ABEEMO C[C@H]1C[N@H+](CC(N)=O)CCC1=NO 253287141 344932931 /nfs/dbraw/zinc/93/29/31/344932931.db2.gz PDJBPRLYBUHHGN-LURJTMIESA-N 1 1 185.227 -0.356 10 30 ABEEMO C[C@H]1C[N@@H+](CC(N)=O)CCC1=NO 253287141 344932933 /nfs/dbraw/zinc/93/29/33/344932933.db2.gz PDJBPRLYBUHHGN-LURJTMIESA-N 1 1 185.227 -0.356 10 30 ABEEMO C[C@@H]1C[N@H+](C)CC[C@H]1NC(N)=NO 253628944 344935533 /nfs/dbraw/zinc/93/55/33/344935533.db2.gz SOVBREBYJOKQAQ-RNFRBKRXSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CC[C@H]1NC(N)=NO 253628944 344935536 /nfs/dbraw/zinc/93/55/36/344935536.db2.gz SOVBREBYJOKQAQ-RNFRBKRXSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H]1C[N@H+](C)CC[C@H]1NC(N)=NO 253628943 344935681 /nfs/dbraw/zinc/93/56/81/344935681.db2.gz SOVBREBYJOKQAQ-NKWVEPMBSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H]1C[N@@H+](C)CC[C@H]1NC(N)=NO 253628943 344935683 /nfs/dbraw/zinc/93/56/83/344935683.db2.gz SOVBREBYJOKQAQ-NKWVEPMBSA-N 1 1 186.259 -0.380 10 30 ABEEMO Cn1nc2c(c1C#N)C[NH2+]CC2 258498679 344944347 /nfs/dbraw/zinc/94/43/47/344944347.db2.gz KSWPLFNCSCNVKY-UHFFFAOYSA-N 1 1 162.196 -0.063 10 30 ABEEMO C[C@H](C#N)NC(=O)[C@@H]1CC[N@@H+](C)C1 259353050 344948426 /nfs/dbraw/zinc/94/84/26/344948426.db2.gz IDDODOSBZKMLJZ-HTQZYQBOSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H](C#N)NC(=O)[C@@H]1CC[N@@H+](C)C1 259353055 344948773 /nfs/dbraw/zinc/94/87/73/344948773.db2.gz IDDODOSBZKMLJZ-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H](C#N)NC(=O)[C@H]1CC[N@@H+](C)C1 259353062 344948811 /nfs/dbraw/zinc/94/88/11/344948811.db2.gz IDDODOSBZKMLJZ-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[N@H+]1CC[C@@H](CC(=O)NCC#N)C1 260146246 344952561 /nfs/dbraw/zinc/95/25/61/344952561.db2.gz SJYCNLVYQZYILV-QMMMGPOBSA-N 1 1 181.239 -0.032 10 30 ABEEMO C[N@H+]1CC[C@H](CC(=O)NCC#N)C1 260146227 344952637 /nfs/dbraw/zinc/95/26/37/344952637.db2.gz SJYCNLVYQZYILV-MRVPVSSYSA-N 1 1 181.239 -0.032 10 30 ABEEMO C[C@@H]1CC[N@@H+](CC=O)[C@H]1CO 299912241 344959978 /nfs/dbraw/zinc/95/99/78/344959978.db2.gz OWOLEIJGJAFURW-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@@H+](CC=O)[C@H]1CO 299912242 344960115 /nfs/dbraw/zinc/96/01/15/344960115.db2.gz OWOLEIJGJAFURW-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1CC[N@H+](C/C(N)=N/O)C[C@H]1O 299918780 344960498 /nfs/dbraw/zinc/96/04/98/344960498.db2.gz VOHYMYPYRJHITN-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1CC[N@@H+](C/C(N)=N/O)C[C@H]1O 299918780 344960500 /nfs/dbraw/zinc/96/05/00/344960500.db2.gz VOHYMYPYRJHITN-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1CC[N@H+](CC=O)C[C@H]1O 299920701 344960549 /nfs/dbraw/zinc/96/05/49/344960549.db2.gz YMPNXEMXUKWLMS-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1CC[N@@H+](CC=O)C[C@H]1O 299920701 344960551 /nfs/dbraw/zinc/96/05/51/344960551.db2.gz YMPNXEMXUKWLMS-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@H+](CC=O)C[C@H]1O 299920703 344960600 /nfs/dbraw/zinc/96/06/00/344960600.db2.gz YMPNXEMXUKWLMS-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@@H+](CC=O)C[C@H]1O 299920703 344960602 /nfs/dbraw/zinc/96/06/02/344960602.db2.gz YMPNXEMXUKWLMS-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1CC[N@H+](C/C(N)=N/O)C[C@H]1O 299918779 344960758 /nfs/dbraw/zinc/96/07/58/344960758.db2.gz VOHYMYPYRJHITN-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1CC[N@@H+](C/C(N)=N/O)C[C@H]1O 299918779 344960759 /nfs/dbraw/zinc/96/07/59/344960759.db2.gz VOHYMYPYRJHITN-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H]2C(=O)NC[C@H]21 299995434 344962023 /nfs/dbraw/zinc/96/20/23/344962023.db2.gz HQHOEKKKTZTTFC-DTWKUNHWSA-N 1 1 178.235 -0.170 10 30 ABEEMO C#CC[N@@H+]1CCC[C@H]2C(=O)NC[C@H]21 299995437 344962226 /nfs/dbraw/zinc/96/22/26/344962226.db2.gz HQHOEKKKTZTTFC-RKDXNWHRSA-N 1 1 178.235 -0.170 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@](C)(O)C1 300027373 344963488 /nfs/dbraw/zinc/96/34/88/344963488.db2.gz CERHSXUURUQCDX-XPUUQOCRSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CC[C@](C)(O)C1 300027372 344963641 /nfs/dbraw/zinc/96/36/41/344963641.db2.gz CERHSXUURUQCDX-SVRRBLITSA-N 1 1 187.243 -0.422 10 30 ABEEMO CO[C@H]1CC[N@H+]([C@H](C)/C(N)=N/O)C1 300042260 344965282 /nfs/dbraw/zinc/96/52/82/344965282.db2.gz OIURESYQJFEHDK-RQJHMYQMSA-N 1 1 187.243 -0.158 10 30 ABEEMO CO[C@@H]1CC[N@H+]([C@H](C)/C(N)=N/O)C1 300042259 344965309 /nfs/dbraw/zinc/96/53/09/344965309.db2.gz OIURESYQJFEHDK-RNFRBKRXSA-N 1 1 187.243 -0.158 10 30 ABEEMO CC[C@H](CC#N)[NH+]1C[C@@H](O)[C@H](O)C1 300060041 344969286 /nfs/dbraw/zinc/96/92/86/344969286.db2.gz XETDNZFTESZKLX-IWSPIJDZSA-N 1 1 184.239 -0.284 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[NH+]1C[C@@H](O)[C@H](O)C1 300059332 344969303 /nfs/dbraw/zinc/96/93/03/344969303.db2.gz PAWKSVWGUOMBMA-AXTSPUMRSA-N 1 1 196.250 -0.284 10 30 ABEEMO CN[C@H](C#N)CN1CC[N@@H+](C)C[C@H]1C 300371939 344978348 /nfs/dbraw/zinc/97/83/48/344978348.db2.gz WCIKWYKDPMCCST-NXEZZACHSA-N 1 1 196.298 -0.266 10 30 ABEEMO CN[C@@H](C#N)CN1CC[N@@H+](C)C[C@H]1C 300371941 344978633 /nfs/dbraw/zinc/97/86/33/344978633.db2.gz WCIKWYKDPMCCST-ZJUUUORDSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[N@H+](CCC=O)CCCO 300819744 345001675 /nfs/dbraw/zinc/00/16/75/345001675.db2.gz MORNBCKIYHOJGP-UHFFFAOYSA-N 1 1 145.202 -0.110 10 30 ABEEMO COc1cc(NC(N)=[NH+]N)nn1C 300906411 345011771 /nfs/dbraw/zinc/01/17/71/345011771.db2.gz DOTGUOYRPSRBBJ-UHFFFAOYSA-N 1 1 184.203 -0.971 10 30 ABEEMO COc1cc(CN/C(N)=[NH+]/O)nn1C 300993365 345023229 /nfs/dbraw/zinc/02/32/29/345023229.db2.gz VRQBKABTBFLZLR-UHFFFAOYSA-N 1 1 199.214 -0.778 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CCC[NH2+]CC1 301016125 345026337 /nfs/dbraw/zinc/02/63/37/345026337.db2.gz IHFGBJFFJBPTOX-MRVPVSSYSA-N 1 1 184.239 -0.079 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CCC[NH2+]CC1 301016125 345026338 /nfs/dbraw/zinc/02/63/38/345026338.db2.gz IHFGBJFFJBPTOX-MRVPVSSYSA-N 1 1 184.239 -0.079 10 30 ABEEMO C#CC[N@H+]1CC[C@@]2(CNC(=O)O2)C1 306156037 345047108 /nfs/dbraw/zinc/04/71/08/345047108.db2.gz CBDOJNYKBKPQRX-SECBINFHSA-N 1 1 180.207 -0.196 10 30 ABEEMO C#CC[N@@H+]1CC[C@@]2(CNC(=O)O2)C1 306156037 345047111 /nfs/dbraw/zinc/04/71/11/345047111.db2.gz CBDOJNYKBKPQRX-SECBINFHSA-N 1 1 180.207 -0.196 10 30 ABEEMO C#CC[N@H+]1CC[C@]2(CNC(=O)O2)C1 306156040 345047215 /nfs/dbraw/zinc/04/72/15/345047215.db2.gz CBDOJNYKBKPQRX-VIFPVBQESA-N 1 1 180.207 -0.196 10 30 ABEEMO C#CC[N@@H+]1CC[C@]2(CNC(=O)O2)C1 306156040 345047218 /nfs/dbraw/zinc/04/72/18/345047218.db2.gz CBDOJNYKBKPQRX-VIFPVBQESA-N 1 1 180.207 -0.196 10 30 ABEEMO C#CC(=O)N[C@H]1CCC[N@H+](C)C1 306160716 345051918 /nfs/dbraw/zinc/05/19/18/345051918.db2.gz QRIBHAUPCJDZGR-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC(=O)N[C@@H]1CCC[N@H+](C)C1 306160712 345051842 /nfs/dbraw/zinc/05/18/42/345051842.db2.gz QRIBHAUPCJDZGR-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](NC(N)=O)C1 306175337 345065971 /nfs/dbraw/zinc/06/59/71/345065971.db2.gz VJCIKZIAMQPISM-SSDOTTSWSA-N 1 1 167.212 -0.638 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](NC(N)=O)C1 306175340 345066023 /nfs/dbraw/zinc/06/60/23/345066023.db2.gz VJCIKZIAMQPISM-ZETCQYMHSA-N 1 1 167.212 -0.638 10 30 ABEEMO C[C@H](C#N)C[N@@H+]1CCC[C@](O)(CO)C1 306179866 345071276 /nfs/dbraw/zinc/07/12/76/345071276.db2.gz RKHCFNNRDAXCPF-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@H](C#N)C[N@H+]1CCC[C@](O)(CO)C1 306179866 345071277 /nfs/dbraw/zinc/07/12/77/345071277.db2.gz RKHCFNNRDAXCPF-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@H](C#N)C[N@@H+]1CCC[C@@](O)(CO)C1 306180271 345071357 /nfs/dbraw/zinc/07/13/57/345071357.db2.gz RKHCFNNRDAXCPF-ZJUUUORDSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@H](C#N)C[N@H+]1CCC[C@@](O)(CO)C1 306180271 345071359 /nfs/dbraw/zinc/07/13/59/345071359.db2.gz RKHCFNNRDAXCPF-ZJUUUORDSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@@H](C#N)C[N@@H+]1CCC[C@](O)(CO)C1 306180270 345071370 /nfs/dbraw/zinc/07/13/70/345071370.db2.gz RKHCFNNRDAXCPF-VHSXEESVSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@@H](C#N)C[N@H+]1CCC[C@](O)(CO)C1 306180270 345071372 /nfs/dbraw/zinc/07/13/72/345071372.db2.gz RKHCFNNRDAXCPF-VHSXEESVSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@@H](C#N)C[N@@H+]1CCC[C@@](O)(CO)C1 306180269 345071484 /nfs/dbraw/zinc/07/14/84/345071484.db2.gz RKHCFNNRDAXCPF-UWVGGRQHSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@@H](C#N)C[N@H+]1CCC[C@@](O)(CO)C1 306180269 345071486 /nfs/dbraw/zinc/07/14/86/345071486.db2.gz RKHCFNNRDAXCPF-UWVGGRQHSA-N 1 1 198.266 -0.035 10 30 ABEEMO O=C(CC[N@H+]1CCC[C@H](O)C1)NO 306183529 345074715 /nfs/dbraw/zinc/07/47/15/345074715.db2.gz ZIRXXMWTBYQDEA-ZETCQYMHSA-N 1 1 188.227 -0.661 10 30 ABEEMO C[C@H](/C(N)=N/O)[NH+]1CCC1 306202590 345091680 /nfs/dbraw/zinc/09/16/80/345091680.db2.gz YMRYDXSAPJCFAO-RXMQYKEDSA-N 1 1 143.190 -0.173 10 30 ABEEMO C[C@@H](/C(N)=N/O)[NH+]1CCC1 306202591 345091988 /nfs/dbraw/zinc/09/19/88/345091988.db2.gz YMRYDXSAPJCFAO-YFKPBYRVSA-N 1 1 143.190 -0.173 10 30 ABEEMO C#C[C@H](N)C[NH+]1CCC1 306204365 345092939 /nfs/dbraw/zinc/09/29/39/345092939.db2.gz NRPMBSFLPYEAOS-ZETCQYMHSA-N 1 1 124.187 -0.347 10 30 ABEEMO C#C[C@@H](N)C[NH+]1CCC1 306204364 345093008 /nfs/dbraw/zinc/09/30/08/345093008.db2.gz NRPMBSFLPYEAOS-SSDOTTSWSA-N 1 1 124.187 -0.347 10 30 ABEEMO C#C[C@H]([NH3+])c1cnn(C)n1 306212070 345101820 /nfs/dbraw/zinc/10/18/20/345101820.db2.gz VHYMHTJXYSXJHO-YFKPBYRVSA-N 1 1 136.158 -0.552 10 30 ABEEMO C#C[C@@H]([NH3+])c1cnn(C)n1 306212067 345102065 /nfs/dbraw/zinc/10/20/65/345102065.db2.gz VHYMHTJXYSXJHO-RXMQYKEDSA-N 1 1 136.158 -0.552 10 30 ABEEMO C[C@H]1OCC[NH2+][C@@H]1C(=O)NCC#N 306212785 345102550 /nfs/dbraw/zinc/10/25/50/345102550.db2.gz WDYOEWYDGWCHJF-RQJHMYQMSA-N 1 1 183.211 -0.997 10 30 ABEEMO C[C@H]1OCC[NH2+][C@H]1C(=O)NCC#N 306212784 345102517 /nfs/dbraw/zinc/10/25/17/345102517.db2.gz WDYOEWYDGWCHJF-RNFRBKRXSA-N 1 1 183.211 -0.997 10 30 ABEEMO C[C@@H]1OCC[NH2+][C@@H]1C(=O)NCC#N 306212781 345102600 /nfs/dbraw/zinc/10/26/00/345102600.db2.gz WDYOEWYDGWCHJF-BQBZGAKWSA-N 1 1 183.211 -0.997 10 30 ABEEMO C[C@@H]1OCC[NH2+][C@H]1C(=O)NCC#N 306212782 345102637 /nfs/dbraw/zinc/10/26/37/345102637.db2.gz WDYOEWYDGWCHJF-NKWVEPMBSA-N 1 1 183.211 -0.997 10 30 ABEEMO C[C@H](N/C(N)=[NH+]/O)c1cnn(C)c1 306233078 345126377 /nfs/dbraw/zinc/12/63/77/345126377.db2.gz KZYJDAPXJJTZGJ-YFKPBYRVSA-N 1 1 183.215 -0.225 10 30 ABEEMO C[C@@H](N/C(N)=[NH+]/O)c1cnn(C)c1 306233077 345126433 /nfs/dbraw/zinc/12/64/33/345126433.db2.gz KZYJDAPXJJTZGJ-RXMQYKEDSA-N 1 1 183.215 -0.225 10 30 ABEEMO CC#CC[N@H+]1C[C@H](O)C[C@H]1CO 306236544 345129163 /nfs/dbraw/zinc/12/91/63/345129163.db2.gz HPDMHJYIHBHFDG-DTWKUNHWSA-N 1 1 169.224 -0.563 10 30 ABEEMO CC#CC[N@H+]1C[C@@H](O)C[C@@H]1CO 306236543 345129196 /nfs/dbraw/zinc/12/91/96/345129196.db2.gz HPDMHJYIHBHFDG-BDAKNGLRSA-N 1 1 169.224 -0.563 10 30 ABEEMO C#C[C@H](C[NH+]1CCC1)NN 306294370 345176040 /nfs/dbraw/zinc/17/60/40/345176040.db2.gz ALGJPIUTBZFMGD-SSDOTTSWSA-N 1 1 139.202 -0.843 10 30 ABEEMO C#CC(=O)[C@@](C)([NH3+])COC 306300730 345180864 /nfs/dbraw/zinc/18/08/64/345180864.db2.gz LYJYLWVTKSHPOE-ZETCQYMHSA-N 1 1 141.170 -0.448 10 30 ABEEMO C#CC(=O)[C@](C)([NH3+])COC 306300729 345181203 /nfs/dbraw/zinc/18/12/03/345181203.db2.gz LYJYLWVTKSHPOE-SSDOTTSWSA-N 1 1 141.170 -0.448 10 30 ABEEMO C#CC[NH+]1CC(C(N)=O)C1 306344075 345218181 /nfs/dbraw/zinc/21/81/81/345218181.db2.gz MWIUPUMROKKAPU-UHFFFAOYSA-N 1 1 138.170 -0.963 10 30 ABEEMO C#C[C@H]([NH3+])c1cn(C)nn1 306351844 345224461 /nfs/dbraw/zinc/22/44/61/345224461.db2.gz YHKMLBXNVYRKBH-YFKPBYRVSA-N 1 1 136.158 -0.552 10 30 ABEEMO C#C[C@@H]([NH3+])c1cn(C)nn1 306351843 345224691 /nfs/dbraw/zinc/22/46/91/345224691.db2.gz YHKMLBXNVYRKBH-RXMQYKEDSA-N 1 1 136.158 -0.552 10 30 ABEEMO C#CC[N@H+]1CC[C@@H](NC(=O)NC)C1 306384052 345249391 /nfs/dbraw/zinc/24/93/91/345249391.db2.gz CYVCFWKGXBERLY-MRVPVSSYSA-N 1 1 181.239 -0.377 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](NC(=O)NC)C1 306384052 345249393 /nfs/dbraw/zinc/24/93/93/345249393.db2.gz CYVCFWKGXBERLY-MRVPVSSYSA-N 1 1 181.239 -0.377 10 30 ABEEMO C#CC[N@H+]1CC[C@H](NC(=O)NC)C1 306384054 345249597 /nfs/dbraw/zinc/24/95/97/345249597.db2.gz CYVCFWKGXBERLY-QMMMGPOBSA-N 1 1 181.239 -0.377 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](NC(=O)NC)C1 306384054 345249601 /nfs/dbraw/zinc/24/96/01/345249601.db2.gz CYVCFWKGXBERLY-QMMMGPOBSA-N 1 1 181.239 -0.377 10 30 ABEEMO C#CC[NH+]1CC(C(=O)NC)C1 306399399 345260418 /nfs/dbraw/zinc/26/04/18/345260418.db2.gz FZTAAOIIIJPOIY-UHFFFAOYSA-N 1 1 152.197 -0.703 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]12 306402731 345263371 /nfs/dbraw/zinc/26/33/71/345263371.db2.gz RJAFRCGWQOUMGI-BDAKNGLRSA-N 1 1 178.235 -0.028 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@H+]2CCC[C@H]12 306402732 345263507 /nfs/dbraw/zinc/26/35/07/345263507.db2.gz RJAFRCGWQOUMGI-DTWKUNHWSA-N 1 1 178.235 -0.028 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]12 306402734 345263571 /nfs/dbraw/zinc/26/35/71/345263571.db2.gz RJAFRCGWQOUMGI-RKDXNWHRSA-N 1 1 178.235 -0.028 10 30 ABEEMO CC[N@@H+]1CCCN(/C(N)=N/O)CC1 306409494 345269331 /nfs/dbraw/zinc/26/93/31/345269331.db2.gz MLRAISXKOVUKHC-UHFFFAOYSA-N 1 1 186.259 -0.282 10 30 ABEEMO CC[N@H+]1CCCN(/C(N)=N/O)CC1 306409494 345269333 /nfs/dbraw/zinc/26/93/33/345269333.db2.gz MLRAISXKOVUKHC-UHFFFAOYSA-N 1 1 186.259 -0.282 10 30 ABEEMO C=C[C@H](C)[NH2+]C1CS(=O)(=O)C1 306429862 345287927 /nfs/dbraw/zinc/28/79/27/345287927.db2.gz PPOUADJKPRKOAV-LURJTMIESA-N 1 1 175.253 -0.053 10 30 ABEEMO C=C[C@@H](C)[NH2+]C1CS(=O)(=O)C1 306429863 345288063 /nfs/dbraw/zinc/28/80/63/345288063.db2.gz PPOUADJKPRKOAV-ZCFIWIBFSA-N 1 1 175.253 -0.053 10 30 ABEEMO C#CCNC(=O)C[NH+]1CCC1 306432175 345291293 /nfs/dbraw/zinc/29/12/93/345291293.db2.gz XLYMMZNCRYZAIB-UHFFFAOYSA-N 1 1 152.197 -0.559 10 30 ABEEMO C#CCO[NH+]=C1NC[C@@H](C)N1 306440030 345300233 /nfs/dbraw/zinc/30/02/33/345300233.db2.gz KCDSVBSECFRZQM-ZCFIWIBFSA-N 1 1 153.185 -0.512 10 30 ABEEMO C#CCO[NH+]=C1NC[C@H](C)N1 306440022 345300410 /nfs/dbraw/zinc/30/04/10/345300410.db2.gz KCDSVBSECFRZQM-LURJTMIESA-N 1 1 153.185 -0.512 10 30 ABEEMO CC(C)[N@@H+]1CCO[C@@H](C(=O)NO)C1 306447365 345306758 /nfs/dbraw/zinc/30/67/58/345306758.db2.gz VTDXHGOKMLWMDJ-SSDOTTSWSA-N 1 1 188.227 -0.399 10 30 ABEEMO CC(C)[N@@H+]1CCO[C@H](C(=O)NO)C1 306447368 345307024 /nfs/dbraw/zinc/30/70/24/345307024.db2.gz VTDXHGOKMLWMDJ-ZETCQYMHSA-N 1 1 188.227 -0.399 10 30 ABEEMO N/C(C[N@H+]1CCC[C@@H](O)CC1)=N\O 306448517 345308608 /nfs/dbraw/zinc/30/86/08/345308608.db2.gz WWADFIKHPQGGRV-SSDOTTSWSA-N 1 1 187.243 -0.420 10 30 ABEEMO N/C(C[N@H+]1CCC[C@H](O)CC1)=N\O 306448519 345308880 /nfs/dbraw/zinc/30/88/80/345308880.db2.gz WWADFIKHPQGGRV-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@@H]1C[N@@H+](C)C[C@H]1NC(=O)CC#N 306458207 345317495 /nfs/dbraw/zinc/31/74/95/345317495.db2.gz YCZOGHAOIZIDOQ-HTQZYQBOSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CC#N 306458210 345317537 /nfs/dbraw/zinc/31/75/37/345317537.db2.gz YCZOGHAOIZIDOQ-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H]1C[N@@H+](C)C[C@@H]1NC(=O)CC#N 306458209 345317578 /nfs/dbraw/zinc/31/75/78/345317578.db2.gz YCZOGHAOIZIDOQ-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1C[N@@H+](C)C[C@H]1NC(=O)CC#N 306458208 345317624 /nfs/dbraw/zinc/31/76/24/345317624.db2.gz YCZOGHAOIZIDOQ-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO OC[C@@H]1C[N@@H+](CCS)C[C@H]1O 306470709 345333354 /nfs/dbraw/zinc/33/33/54/345333354.db2.gz QWCXHOVQHXYIHS-NKWVEPMBSA-N 1 1 177.269 -0.799 10 30 ABEEMO OC[C@@H]1C[N@@H+](CCS)C[C@@H]1O 306470707 345333384 /nfs/dbraw/zinc/33/33/84/345333384.db2.gz QWCXHOVQHXYIHS-BQBZGAKWSA-N 1 1 177.269 -0.799 10 30 ABEEMO OC[C@H]1C[N@@H+](CCS)C[C@H]1O 306470710 345333511 /nfs/dbraw/zinc/33/35/11/345333511.db2.gz QWCXHOVQHXYIHS-RNFRBKRXSA-N 1 1 177.269 -0.799 10 30 ABEEMO N/C(N[C@@H]1CCC[C@H]1O)=[NH+]\O 306471791 345334983 /nfs/dbraw/zinc/33/49/83/345334983.db2.gz JLDGVFFWZPXDBZ-RFZPGFLSSA-N 1 1 159.189 -0.807 10 30 ABEEMO N/C(N[C@H]1CCC[C@H]1O)=[NH+]\O 306471783 345335033 /nfs/dbraw/zinc/33/50/33/345335033.db2.gz JLDGVFFWZPXDBZ-CRCLSJGQSA-N 1 1 159.189 -0.807 10 30 ABEEMO N/C(N[C@@H]1CCC[C@@H]1O)=[NH+]\O 306471798 345335168 /nfs/dbraw/zinc/33/51/68/345335168.db2.gz JLDGVFFWZPXDBZ-UHNVWZDZSA-N 1 1 159.189 -0.807 10 30 ABEEMO N/C(N[C@H]1CCC[C@@H]1O)=[NH+]\O 306471807 345335181 /nfs/dbraw/zinc/33/51/81/345335181.db2.gz JLDGVFFWZPXDBZ-WHFBIAKZSA-N 1 1 159.189 -0.807 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](CCOC)C1 306479345 345346167 /nfs/dbraw/zinc/34/61/67/345346167.db2.gz LUXHPDOCHUTRBC-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](CCOC)C1 306479347 345346247 /nfs/dbraw/zinc/34/62/47/345346247.db2.gz LUXHPDOCHUTRBC-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO CNC(=[NH+]N)N(C)[C@H]1CCN(C)C1 306490350 345362536 /nfs/dbraw/zinc/36/25/36/345362536.db2.gz NBGDFDGAMYXXGY-ZETCQYMHSA-N 1 1 185.275 -0.929 10 30 ABEEMO CNC(=[NH+]N)N(C)[C@@H]1CCN(C)C1 306490349 345362650 /nfs/dbraw/zinc/36/26/50/345362650.db2.gz NBGDFDGAMYXXGY-SSDOTTSWSA-N 1 1 185.275 -0.929 10 30 ABEEMO C#CC[N@@H+]1CCN2CCOC[C@@H]2C1 306495759 345369556 /nfs/dbraw/zinc/36/95/56/345369556.db2.gz VZUMCRSXXMZAKN-JTQLQIEISA-N 1 1 180.251 -0.364 10 30 ABEEMO C#CC[N@H+]1CCN2CCOC[C@@H]2C1 306495759 345369559 /nfs/dbraw/zinc/36/95/59/345369559.db2.gz VZUMCRSXXMZAKN-JTQLQIEISA-N 1 1 180.251 -0.364 10 30 ABEEMO C#CC[N@@H+]1CCN2CCOC[C@H]2C1 306495760 345369763 /nfs/dbraw/zinc/36/97/63/345369763.db2.gz VZUMCRSXXMZAKN-SNVBAGLBSA-N 1 1 180.251 -0.364 10 30 ABEEMO C#CC[N@H+]1CCN2CCOC[C@H]2C1 306495760 345369767 /nfs/dbraw/zinc/36/97/67/345369767.db2.gz VZUMCRSXXMZAKN-SNVBAGLBSA-N 1 1 180.251 -0.364 10 30 ABEEMO C#CCNC(=O)N[C@H]1CC[N@H+](C)C1 306501614 345375668 /nfs/dbraw/zinc/37/56/68/345375668.db2.gz ROPOIPLRRPOZDI-QMMMGPOBSA-N 1 1 181.239 -0.377 10 30 ABEEMO C#CCNC(=O)N[C@@H]1CC[N@H+](C)C1 306501612 345375979 /nfs/dbraw/zinc/37/59/79/345375979.db2.gz ROPOIPLRRPOZDI-MRVPVSSYSA-N 1 1 181.239 -0.377 10 30 ABEEMO C[C@H](C(=O)NO)N1CC[NH+](C)CC1 306509364 345381511 /nfs/dbraw/zinc/38/15/11/345381511.db2.gz BRHGHDYNJVMCNE-SSDOTTSWSA-N 1 1 187.243 -0.872 10 30 ABEEMO C[C@@H](C(=O)NO)N1CC[NH+](C)CC1 306509365 345381581 /nfs/dbraw/zinc/38/15/81/345381581.db2.gz BRHGHDYNJVMCNE-ZETCQYMHSA-N 1 1 187.243 -0.872 10 30 ABEEMO C=CC[N@@H+](CCO)CC1OCCO1 306513515 345384261 /nfs/dbraw/zinc/38/42/61/345384261.db2.gz AOFXWZOFFTXAET-UHFFFAOYSA-N 1 1 187.239 -0.160 10 30 ABEEMO C=CC[N@H+](CCO)CC1OCCO1 306513515 345384263 /nfs/dbraw/zinc/38/42/63/345384263.db2.gz AOFXWZOFFTXAET-UHFFFAOYSA-N 1 1 187.239 -0.160 10 30 ABEEMO C#CCNC(=O)[C@@H]1CC[N@H+](C)C1 306518428 345389831 /nfs/dbraw/zinc/38/98/31/345389831.db2.gz DEXDSDTXZOYABK-MRVPVSSYSA-N 1 1 166.224 -0.313 10 30 ABEEMO C#CCNC(=O)[C@H]1CC[N@H+](C)C1 306518430 345389931 /nfs/dbraw/zinc/38/99/31/345389931.db2.gz DEXDSDTXZOYABK-QMMMGPOBSA-N 1 1 166.224 -0.313 10 30 ABEEMO C=C[C@H](C)[N@@H+]1CCO[C@@H](C(N)=O)C1 306532575 345404475 /nfs/dbraw/zinc/40/44/75/345404475.db2.gz GUBYTTNVRZBIFB-JGVFFNPUSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCO[C@@H](C(N)=O)C1 306532575 345404478 /nfs/dbraw/zinc/40/44/78/345404478.db2.gz GUBYTTNVRZBIFB-JGVFFNPUSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@@H](C)[N@@H+]1CCO[C@@H](C(N)=O)C1 306532574 345404503 /nfs/dbraw/zinc/40/45/03/345404503.db2.gz GUBYTTNVRZBIFB-HTQZYQBOSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCO[C@@H](C(N)=O)C1 306532574 345404508 /nfs/dbraw/zinc/40/45/08/345404508.db2.gz GUBYTTNVRZBIFB-HTQZYQBOSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@H](C)[N@@H+]1CCO[C@H](C(N)=O)C1 306532577 345404674 /nfs/dbraw/zinc/40/46/74/345404674.db2.gz GUBYTTNVRZBIFB-YUMQZZPRSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCO[C@H](C(N)=O)C1 306532577 345404675 /nfs/dbraw/zinc/40/46/75/345404675.db2.gz GUBYTTNVRZBIFB-YUMQZZPRSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@@H](C)[N@@H+]1CCO[C@H](C(N)=O)C1 306532576 345404806 /nfs/dbraw/zinc/40/48/06/345404806.db2.gz GUBYTTNVRZBIFB-SFYZADRCSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCO[C@H](C(N)=O)C1 306532576 345404808 /nfs/dbraw/zinc/40/48/08/345404808.db2.gz GUBYTTNVRZBIFB-SFYZADRCSA-N 1 1 184.239 -0.253 10 30 ABEEMO O=C[C@H]1C[N@@H+]2CCCN1CC2 306534155 345406396 /nfs/dbraw/zinc/40/63/96/345406396.db2.gz DIESTYHOAJUUID-MRVPVSSYSA-N 1 1 154.213 -0.425 10 30 ABEEMO O=C[C@@H]1C[N@@H+]2CCCN1CC2 306534156 345406561 /nfs/dbraw/zinc/40/65/61/345406561.db2.gz DIESTYHOAJUUID-QMMMGPOBSA-N 1 1 154.213 -0.425 10 30 ABEEMO C[N@@H+](CCO)C(C)(C)C=O 306535447 345408381 /nfs/dbraw/zinc/40/83/81/345408381.db2.gz GDJASMQAPZQYGE-UHFFFAOYSA-N 1 1 145.202 -0.112 10 30 ABEEMO C#CCC[N@H+]1CCNC[C@H](O)C1 306536044 345408818 /nfs/dbraw/zinc/40/88/18/345408818.db2.gz QDYAKFDUQTWBHJ-VIFPVBQESA-N 1 1 168.240 -0.724 10 30 ABEEMO C#CCC[N@@H+]1CCNC[C@H](O)C1 306536044 345408819 /nfs/dbraw/zinc/40/88/19/345408819.db2.gz QDYAKFDUQTWBHJ-VIFPVBQESA-N 1 1 168.240 -0.724 10 30 ABEEMO C#CCC[N@@H+]1CCNC[C@@H](O)C1 306536042 345409104 /nfs/dbraw/zinc/40/91/04/345409104.db2.gz QDYAKFDUQTWBHJ-SECBINFHSA-N 1 1 168.240 -0.724 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CC[C@@](O)(C(N)=O)C1 306537674 345410882 /nfs/dbraw/zinc/41/08/82/345410882.db2.gz RNKNJDAREXNDHM-APPZFPTMSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CC[C@](O)(C(N)=O)C1 306537679 345411056 /nfs/dbraw/zinc/41/10/56/345411056.db2.gz RNKNJDAREXNDHM-VXNVDRBHSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@H](C)[N@H+]1CC[C@](O)(C(N)=O)C1 306537678 345411093 /nfs/dbraw/zinc/41/10/93/345411093.db2.gz RNKNJDAREXNDHM-IONNQARKSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@H](C)[N@H+]1CC[C@@](O)(C(N)=O)C1 306537676 345411131 /nfs/dbraw/zinc/41/11/31/345411131.db2.gz RNKNJDAREXNDHM-CBAPKCEASA-N 1 1 184.239 -0.517 10 30 ABEEMO N/C(C[N@@H+]1C[C@H]2C[C@H]2C1)=N\O 306547291 345422004 /nfs/dbraw/zinc/42/20/04/345422004.db2.gz CBYBNAWKHNVNAI-OLQVQODUSA-N 1 1 155.201 -0.316 10 30 ABEEMO CO[NH+]=C(N)CCO 306550003 345425177 /nfs/dbraw/zinc/42/51/77/345425177.db2.gz ZCNCATUFFNWROY-UHFFFAOYSA-N 1 1 118.136 -0.713 10 30 ABEEMO Cc1nocc1CN/C(N)=[NH+]/O 306563185 345439099 /nfs/dbraw/zinc/43/90/99/345439099.db2.gz DAPMPCYKHFAWJW-UHFFFAOYSA-N 1 1 170.172 -0.223 10 30 ABEEMO C[C@@H]1C[N@@H+](C)C[C@@H]1C(=O)NCC#N 306565380 345441845 /nfs/dbraw/zinc/44/18/45/345441845.db2.gz YANANGJLOHAQIQ-SFYZADRCSA-N 1 1 181.239 -0.176 10 30 ABEEMO C[C@H]1C[N@@H+](C)C[C@@H]1C(=O)NCC#N 306565381 345441896 /nfs/dbraw/zinc/44/18/96/345441896.db2.gz YANANGJLOHAQIQ-YUMQZZPRSA-N 1 1 181.239 -0.176 10 30 ABEEMO N/C(NCc1cnccn1)=[NH+]/O 306565534 345441940 /nfs/dbraw/zinc/44/19/40/345441940.db2.gz XTCHESSXUHHTSU-UHFFFAOYSA-N 1 1 167.172 -0.730 10 30 ABEEMO C[C@H]1C[N@@H+](C)C[C@H]1C(=O)NCC#N 306565379 345441954 /nfs/dbraw/zinc/44/19/54/345441954.db2.gz YANANGJLOHAQIQ-JGVFFNPUSA-N 1 1 181.239 -0.176 10 30 ABEEMO C[C@@H]1C[N@@H+](C)C[C@H]1C(=O)NCC#N 306565378 345441959 /nfs/dbraw/zinc/44/19/59/345441959.db2.gz YANANGJLOHAQIQ-HTQZYQBOSA-N 1 1 181.239 -0.176 10 30 ABEEMO CN/C(=[NH+]/C)N1CC[C@H](N(C)C)C1 306589183 345466181 /nfs/dbraw/zinc/46/61/81/345466181.db2.gz WUBDBLOSWCWMLE-QMMMGPOBSA-N 1 1 184.287 -0.173 10 30 ABEEMO CN/C(=[NH+]/C)N1CC[C@@H](N(C)C)C1 306589182 345466240 /nfs/dbraw/zinc/46/62/40/345466240.db2.gz WUBDBLOSWCWMLE-MRVPVSSYSA-N 1 1 184.287 -0.173 10 30 ABEEMO C#CC(=O)NC[C@@H]1CCC[N@@H+]1C 306627313 345498692 /nfs/dbraw/zinc/49/86/92/345498692.db2.gz IRSMHCYXNXYSQE-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO N/C(=[NH+]\O)N1CCc2nc[nH]c2C1 306628985 345499724 /nfs/dbraw/zinc/49/97/24/345499724.db2.gz DFLYLTCFDQNASJ-UHFFFAOYSA-N 1 1 181.199 -0.528 10 30 ABEEMO C#CCNC[C@H]1C[NH+]2CCN1CC2 306639343 345507180 /nfs/dbraw/zinc/50/71/80/345507180.db2.gz NYTYQBOKYXAGIG-JTQLQIEISA-N 1 1 179.267 -0.791 10 30 ABEEMO C#CCNC[C@@H]1C[NH+]2CCN1CC2 306639345 345507191 /nfs/dbraw/zinc/50/71/91/345507191.db2.gz NYTYQBOKYXAGIG-SNVBAGLBSA-N 1 1 179.267 -0.791 10 30 ABEEMO CC1(C)CN(/C(N)=[NH+]/O)C[C@H]1O 306640364 345508790 /nfs/dbraw/zinc/50/87/90/345508790.db2.gz PJWBXBKLUWOEIY-RXMQYKEDSA-N 1 1 173.216 -0.607 10 30 ABEEMO CC1(C)CN(/C(N)=[NH+]/O)C[C@@H]1O 306640366 345508814 /nfs/dbraw/zinc/50/88/14/345508814.db2.gz PJWBXBKLUWOEIY-YFKPBYRVSA-N 1 1 173.216 -0.607 10 30 ABEEMO C#CC[N@@H+]1C[C@@H](C)[C@H](C(N)=O)C1 306667798 345530268 /nfs/dbraw/zinc/53/02/68/345530268.db2.gz VURBKNRBDKZAAJ-HTQZYQBOSA-N 1 1 166.224 -0.327 10 30 ABEEMO CN(/C(N)=N/O)[C@@H]1C[NH+]2CCC1CC2 306678495 345540498 /nfs/dbraw/zinc/54/04/98/345540498.db2.gz BFUNFQOVMDVVFN-MRVPVSSYSA-N 1 1 198.270 -0.284 10 30 ABEEMO CN(/C(N)=N/O)[C@H]1C[NH+]2CCC1CC2 306678496 345540582 /nfs/dbraw/zinc/54/05/82/345540582.db2.gz BFUNFQOVMDVVFN-QMMMGPOBSA-N 1 1 198.270 -0.284 10 30 ABEEMO C[C@@H]1[C@H](O)CCC[N@@H+]1C/C(N)=N/O 306679087 345540807 /nfs/dbraw/zinc/54/08/07/345540807.db2.gz BCQOOLBSJZMTGK-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1[C@H](O)CCC[N@H+]1C/C(N)=N/O 306679087 345540809 /nfs/dbraw/zinc/54/08/09/345540809.db2.gz BCQOOLBSJZMTGK-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1[C@@H](O)CCC[N@@H+]1C/C(N)=N/O 306679085 345541013 /nfs/dbraw/zinc/54/10/13/345541013.db2.gz BCQOOLBSJZMTGK-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1[C@@H](O)CCC[N@H+]1C/C(N)=N/O 306679085 345541021 /nfs/dbraw/zinc/54/10/21/345541021.db2.gz BCQOOLBSJZMTGK-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1[C@H](O)CCC[N@@H+]1C/C(N)=N/O 306679086 345541146 /nfs/dbraw/zinc/54/11/46/345541146.db2.gz BCQOOLBSJZMTGK-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1[C@H](O)CCC[N@H+]1C/C(N)=N/O 306679086 345541150 /nfs/dbraw/zinc/54/11/50/345541150.db2.gz BCQOOLBSJZMTGK-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1[C@@H](O)CCC[N@@H+]1C/C(N)=N/O 306679088 345541226 /nfs/dbraw/zinc/54/12/26/345541226.db2.gz BCQOOLBSJZMTGK-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1[C@@H](O)CCC[N@H+]1C/C(N)=N/O 306679088 345541230 /nfs/dbraw/zinc/54/12/30/345541230.db2.gz BCQOOLBSJZMTGK-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO OC1C[NH+](CCCS)C1 306682300 345543834 /nfs/dbraw/zinc/54/38/34/345543834.db2.gz QYLQFFQXSLRXAC-UHFFFAOYSA-N 1 1 147.243 -0.017 10 30 ABEEMO CC#CC[N@H+]1CC[C@H](C(N)=O)C1 306690036 345548635 /nfs/dbraw/zinc/54/86/35/345548635.db2.gz LVWUWUPPDVOGTK-QMMMGPOBSA-N 1 1 166.224 -0.183 10 30 ABEEMO CC#CC[N@H+]1CC[C@@H](C(N)=O)C1 306690035 345548660 /nfs/dbraw/zinc/54/86/60/345548660.db2.gz LVWUWUPPDVOGTK-MRVPVSSYSA-N 1 1 166.224 -0.183 10 30 ABEEMO C#CC[C@@H](O)C[NH+]1CCOCC1 306700054 345554741 /nfs/dbraw/zinc/55/47/41/345554741.db2.gz FCSSRLFZMUMPHO-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CC[C@H](O)C[NH+]1CCOCC1 306700055 345555054 /nfs/dbraw/zinc/55/50/54/345555054.db2.gz FCSSRLFZMUMPHO-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO CC#CCC[N@H+]1CC[C@@](O)(C(N)=O)C1 306705228 345558933 /nfs/dbraw/zinc/55/89/33/345558933.db2.gz KNJCITUAZSNURD-JTQLQIEISA-N 1 1 196.250 -0.678 10 30 ABEEMO CC#CCC[N@H+]1CC[C@](O)(C(N)=O)C1 306705229 345559039 /nfs/dbraw/zinc/55/90/39/345559039.db2.gz KNJCITUAZSNURD-SNVBAGLBSA-N 1 1 196.250 -0.678 10 30 ABEEMO C1O[C@H]1CN1CC[N@H+]2CC[C@@H]1C2 306706596 345559845 /nfs/dbraw/zinc/55/98/45/345559845.db2.gz LWMQEAMWOWONMC-BDAKNGLRSA-N 1 1 168.240 -0.225 10 30 ABEEMO C1O[C@H]1C[N@@H+]1CCN2CC[C@@H]1C2 306706596 345559847 /nfs/dbraw/zinc/55/98/47/345559847.db2.gz LWMQEAMWOWONMC-BDAKNGLRSA-N 1 1 168.240 -0.225 10 30 ABEEMO C#CC(=O)N[C@@H]1C[N@H+](C)C[C@@H]1C 306710416 345563408 /nfs/dbraw/zinc/56/34/08/345563408.db2.gz MPUDSARIGCXDMJ-JGVFFNPUSA-N 1 1 166.224 -0.314 10 30 ABEEMO C#CC(=O)N[C@H]1C[N@H+](C)C[C@H]1C 306710418 345563425 /nfs/dbraw/zinc/56/34/25/345563425.db2.gz MPUDSARIGCXDMJ-SFYZADRCSA-N 1 1 166.224 -0.314 10 30 ABEEMO C#CC(=O)N[C@H]1C[N@H+](C)C[C@@H]1C 306710419 345563469 /nfs/dbraw/zinc/56/34/69/345563469.db2.gz MPUDSARIGCXDMJ-YUMQZZPRSA-N 1 1 166.224 -0.314 10 30 ABEEMO Cn1cncc1CN/C(N)=[NH+]/O 306711067 345564097 /nfs/dbraw/zinc/56/40/97/345564097.db2.gz XDZGYRIWLIOJGU-UHFFFAOYSA-N 1 1 169.188 -0.786 10 30 ABEEMO CN(C[C@@H](N)C#N)[C@H]1CC[N@@H+](C)C1 306715316 345567381 /nfs/dbraw/zinc/56/73/81/345567381.db2.gz RZCYIMYKDFQMHV-IUCAKERBSA-N 1 1 182.271 -0.527 10 30 ABEEMO CN(C[C@H](N)C#N)[C@H]1CC[N@@H+](C)C1 306715209 345567441 /nfs/dbraw/zinc/56/74/41/345567441.db2.gz RZCYIMYKDFQMHV-BDAKNGLRSA-N 1 1 182.271 -0.527 10 30 ABEEMO CN(C[C@H](N)C#N)[C@@H]1CC[N@@H+](C)C1 306715317 345567448 /nfs/dbraw/zinc/56/74/48/345567448.db2.gz RZCYIMYKDFQMHV-RKDXNWHRSA-N 1 1 182.271 -0.527 10 30 ABEEMO CN(C[C@@H](N)C#N)[C@@H]1CC[N@@H+](C)C1 306715210 345567483 /nfs/dbraw/zinc/56/74/83/345567483.db2.gz RZCYIMYKDFQMHV-DTWKUNHWSA-N 1 1 182.271 -0.527 10 30 ABEEMO C[C@H]1C[N@H+](C/C(N)=N/O)C[C@H]1O 306720137 345571520 /nfs/dbraw/zinc/57/15/20/345571520.db2.gz MJWWKFJZDHUZHJ-NTSWFWBYSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@H]1C[N@@H+](C/C(N)=N/O)C[C@H]1O 306720137 345571522 /nfs/dbraw/zinc/57/15/22/345571522.db2.gz MJWWKFJZDHUZHJ-NTSWFWBYSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@@H]1C[N@H+](C/C(N)=N/O)C[C@H]1O 306720138 345571548 /nfs/dbraw/zinc/57/15/48/345571548.db2.gz MJWWKFJZDHUZHJ-PHDIDXHHSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)C[C@H]1O 306720138 345571550 /nfs/dbraw/zinc/57/15/50/345571550.db2.gz MJWWKFJZDHUZHJ-PHDIDXHHSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@@H]1C[N@H+](C/C(N)=N/O)C[C@@H]1O 306720139 345571624 /nfs/dbraw/zinc/57/16/24/345571624.db2.gz MJWWKFJZDHUZHJ-RITPCOANSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@@H]1C[N@@H+](C/C(N)=N/O)C[C@@H]1O 306720139 345571627 /nfs/dbraw/zinc/57/16/27/345571627.db2.gz MJWWKFJZDHUZHJ-RITPCOANSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@H]1C[N@H+](C/C(N)=N/O)C[C@@H]1O 306720140 345571676 /nfs/dbraw/zinc/57/16/76/345571676.db2.gz MJWWKFJZDHUZHJ-WDSKDSINSA-N 1 1 173.216 -0.955 10 30 ABEEMO C[C@H]1C[N@@H+](C/C(N)=N/O)C[C@@H]1O 306720140 345571678 /nfs/dbraw/zinc/57/16/78/345571678.db2.gz MJWWKFJZDHUZHJ-WDSKDSINSA-N 1 1 173.216 -0.955 10 30 ABEEMO CNC(NCC1CN(C)C1)=[NH+]C 306743380 345587606 /nfs/dbraw/zinc/58/76/06/345587606.db2.gz XCKYDJXESLKOMO-UHFFFAOYSA-N 1 1 170.260 -0.657 10 30 ABEEMO COC1(C)CN(/C(N)=[NH+]/O)C1 306763120 345598449 /nfs/dbraw/zinc/59/84/49/345598449.db2.gz FTRVDQOSYMNKGJ-UHFFFAOYSA-N 1 1 159.189 -0.589 10 30 ABEEMO CC(C)[N@H+]1CC[C@@H](N/C(N)=[NH+]/O)C1 306768678 345602981 /nfs/dbraw/zinc/60/29/81/345602981.db2.gz PZTHNJJOKSASNV-SSDOTTSWSA-N 1 1 186.259 -0.237 10 30 ABEEMO CC(C)[N@H+]1CC[C@@H](N/C(N)=N/O)C1 306768678 345602984 /nfs/dbraw/zinc/60/29/84/345602984.db2.gz PZTHNJJOKSASNV-SSDOTTSWSA-N 1 1 186.259 -0.237 10 30 ABEEMO CC(C)[N@H+]1CC[C@H](N/C(N)=[NH+]/O)C1 306768679 345603048 /nfs/dbraw/zinc/60/30/48/345603048.db2.gz PZTHNJJOKSASNV-ZETCQYMHSA-N 1 1 186.259 -0.237 10 30 ABEEMO CC(C)[N@H+]1CC[C@H](N/C(N)=N/O)C1 306768679 345603052 /nfs/dbraw/zinc/60/30/52/345603052.db2.gz PZTHNJJOKSASNV-ZETCQYMHSA-N 1 1 186.259 -0.237 10 30 ABEEMO CC[NH+]1CCC(N/C(N)=N/O)CC1 306775884 345607204 /nfs/dbraw/zinc/60/72/04/345607204.db2.gz XMYLDZNLCHRYOC-UHFFFAOYSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@H+]1CC[C@H](NC(NC)=[NH+]N)C1 306776307 345607209 /nfs/dbraw/zinc/60/72/09/345607209.db2.gz YMWWSOAIUFRMMG-ZETCQYMHSA-N 1 1 185.275 -0.881 10 30 ABEEMO CCN1CC[C@H](NC(NC)=[NH+]N)C1 306776307 345607212 /nfs/dbraw/zinc/60/72/12/345607212.db2.gz YMWWSOAIUFRMMG-ZETCQYMHSA-N 1 1 185.275 -0.881 10 30 ABEEMO CC[N@H+]1CC[C@@H](NC(NC)=[NH+]N)C1 306776306 345607431 /nfs/dbraw/zinc/60/74/31/345607431.db2.gz YMWWSOAIUFRMMG-SSDOTTSWSA-N 1 1 185.275 -0.881 10 30 ABEEMO CCN1CC[C@@H](NC(NC)=[NH+]N)C1 306776306 345607432 /nfs/dbraw/zinc/60/74/32/345607432.db2.gz YMWWSOAIUFRMMG-SSDOTTSWSA-N 1 1 185.275 -0.881 10 30 ABEEMO Cc1cc(CN/C(N)=[NH+]/O)n(C)n1 306782216 345610683 /nfs/dbraw/zinc/61/06/83/345610683.db2.gz CEZMMHDSYFEYAS-UHFFFAOYSA-N 1 1 183.215 -0.478 10 30 ABEEMO N#CCC[NH2+][C@H]1COC[C@@H]1O 306797387 345621427 /nfs/dbraw/zinc/62/14/27/345621427.db2.gz YASNCMHSKSINPH-BQBZGAKWSA-N 1 1 156.185 -0.751 10 30 ABEEMO N#CCC[NH2+][C@@H]1COC[C@@H]1O 306797395 345621794 /nfs/dbraw/zinc/62/17/94/345621794.db2.gz YASNCMHSKSINPH-RQJHMYQMSA-N 1 1 156.185 -0.751 10 30 ABEEMO CO[C@@H]1C[N@@H+](CCS)C[C@H]1O 306817692 345633482 /nfs/dbraw/zinc/63/34/82/345633482.db2.gz DQEXALMWZHAFAQ-RNFRBKRXSA-N 1 1 177.269 -0.392 10 30 ABEEMO CCOC1CN(/C(N)=[NH+]/O)C1 306820798 345635704 /nfs/dbraw/zinc/63/57/04/345635704.db2.gz DVRQTSOJIIADIB-UHFFFAOYSA-N 1 1 159.189 -0.589 10 30 ABEEMO C#C[C@@H](C)[N@H+](C)CC(=O)NC(N)=O 306822799 345637555 /nfs/dbraw/zinc/63/75/55/345637555.db2.gz ODQVMDMGNHEYEU-ZCFIWIBFSA-N 1 1 183.211 -0.865 10 30 ABEEMO C#C[C@@H](C)[N@@H+](C)CC(=O)NC(N)=O 306822799 345637560 /nfs/dbraw/zinc/63/75/60/345637560.db2.gz ODQVMDMGNHEYEU-ZCFIWIBFSA-N 1 1 183.211 -0.865 10 30 ABEEMO C#C[C@H](C)[N@H+](C)CC(=O)NC(N)=O 306822798 345637635 /nfs/dbraw/zinc/63/76/35/345637635.db2.gz ODQVMDMGNHEYEU-LURJTMIESA-N 1 1 183.211 -0.865 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)CC(=O)NC(N)=O 306822798 345637638 /nfs/dbraw/zinc/63/76/38/345637638.db2.gz ODQVMDMGNHEYEU-LURJTMIESA-N 1 1 183.211 -0.865 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)c1cnn(C)n1 306834134 345646542 /nfs/dbraw/zinc/64/65/42/345646542.db2.gz PEVZOKGVDRMPTN-LURJTMIESA-N 1 1 178.195 -0.652 10 30 ABEEMO N#CCCC[N@@H+]1CCOC[C@@H](O)C1 306841552 345650782 /nfs/dbraw/zinc/65/07/82/345650782.db2.gz BLPLIXDVVVIJTI-VIFPVBQESA-N 1 1 184.239 -0.017 10 30 ABEEMO N#CCCC[N@@H+]1CCOC[C@H](O)C1 306841541 345650809 /nfs/dbraw/zinc/65/08/09/345650809.db2.gz BLPLIXDVVVIJTI-SECBINFHSA-N 1 1 184.239 -0.017 10 30 ABEEMO CCn1cc(CN/C(N)=[NH+]/O)cn1 306842359 345651226 /nfs/dbraw/zinc/65/12/26/345651226.db2.gz BYHUOYMCKXYNAO-UHFFFAOYSA-N 1 1 183.215 -0.304 10 30 ABEEMO Cc1nc([C@@H](C)NC(N)=NO)n[nH]1 306849138 345655902 /nfs/dbraw/zinc/65/59/02/345655902.db2.gz NJOQIJBDPODYPZ-GSVOUGTGSA-N 1 1 184.203 -0.532 10 30 ABEEMO Cc1nnc([C@@H](C)NC(N)=[NH+]O)[nH]1 306849138 345655907 /nfs/dbraw/zinc/65/59/07/345655907.db2.gz NJOQIJBDPODYPZ-GSVOUGTGSA-N 1 1 184.203 -0.532 10 30 ABEEMO Cc1nc([C@H](C)NC(N)=NO)n[nH]1 306849139 345656372 /nfs/dbraw/zinc/65/63/72/345656372.db2.gz NJOQIJBDPODYPZ-VKHMYHEASA-N 1 1 184.203 -0.532 10 30 ABEEMO Cc1nnc([C@H](C)NC(N)=[NH+]O)[nH]1 306849139 345656375 /nfs/dbraw/zinc/65/63/75/345656375.db2.gz NJOQIJBDPODYPZ-VKHMYHEASA-N 1 1 184.203 -0.532 10 30 ABEEMO OC1C[NH+](CCS)C1 306853756 345658570 /nfs/dbraw/zinc/65/85/70/345658570.db2.gz UGZIDTSRSFPXFC-UHFFFAOYSA-N 1 1 133.216 -0.407 10 30 ABEEMO CNC(N[C@H]1CCN(C(C)C)C1)=[NH+]N 306858999 345662308 /nfs/dbraw/zinc/66/23/08/345662308.db2.gz CPKOPIXHICPENO-QMMMGPOBSA-N 1 1 199.302 -0.492 10 30 ABEEMO CNC(N[C@@H]1CCN(C(C)C)C1)=[NH+]N 306858997 345662423 /nfs/dbraw/zinc/66/24/23/345662423.db2.gz CPKOPIXHICPENO-MRVPVSSYSA-N 1 1 199.302 -0.492 10 30 ABEEMO CC(C)(C=O)[N@@H+]1CCOC[C@@H](O)C1 306873124 345671593 /nfs/dbraw/zinc/67/15/93/345671593.db2.gz WULYMGOLSXZIDR-QMMMGPOBSA-N 1 1 187.239 -0.343 10 30 ABEEMO CC(C)(C=O)[N@@H+]1CCOC[C@H](O)C1 306873123 345672072 /nfs/dbraw/zinc/67/20/72/345672072.db2.gz WULYMGOLSXZIDR-MRVPVSSYSA-N 1 1 187.239 -0.343 10 30 ABEEMO C#CCC[N@H+]1C[C@@H](O)[C@H](OC)C1 306875982 345673575 /nfs/dbraw/zinc/67/35/75/345673575.db2.gz HHSIWEBEZHVYPT-RKDXNWHRSA-N 1 1 169.224 -0.299 10 30 ABEEMO CO[C@@H]1C[N@@H+](C(C)(C)C=O)C[C@H]1O 306884750 345681265 /nfs/dbraw/zinc/68/12/65/345681265.db2.gz QUDRQKPJZFKNRF-HTQZYQBOSA-N 1 1 187.239 -0.345 10 30 ABEEMO CO[C@@H]1C[N@H+](C(C)(C)C=O)C[C@H]1O 306884750 345681269 /nfs/dbraw/zinc/68/12/69/345681269.db2.gz QUDRQKPJZFKNRF-HTQZYQBOSA-N 1 1 187.239 -0.345 10 30 ABEEMO C[C@@H]1C[N@@H+](CC=O)C[C@H]1O 306887710 345683655 /nfs/dbraw/zinc/68/36/55/345683655.db2.gz UXBDWUCIIAJEOD-RNFRBKRXSA-N 1 1 143.186 -0.502 10 30 ABEEMO C[C@@H]1C[N@@H+](CC=O)C[C@@H]1O 306887711 345683681 /nfs/dbraw/zinc/68/36/81/345683681.db2.gz UXBDWUCIIAJEOD-RQJHMYQMSA-N 1 1 143.186 -0.502 10 30 ABEEMO C[C@H]1C[N@@H+](CC=O)C[C@@H]1O 306887708 345684028 /nfs/dbraw/zinc/68/40/28/345684028.db2.gz UXBDWUCIIAJEOD-BQBZGAKWSA-N 1 1 143.186 -0.502 10 30 ABEEMO C[C@H]1C[N@@H+](CC=O)C[C@H]1O 306887709 345684042 /nfs/dbraw/zinc/68/40/42/345684042.db2.gz UXBDWUCIIAJEOD-NKWVEPMBSA-N 1 1 143.186 -0.502 10 30 ABEEMO N/C(NCc1cocn1)=[NH+]\O 306906544 345694413 /nfs/dbraw/zinc/69/44/13/345694413.db2.gz MJMSOGCTCPATGR-UHFFFAOYSA-N 1 1 156.145 -0.532 10 30 ABEEMO C[C@@H]1C[N@@H+](CCC=O)C[C@@H]1O 306934969 345706752 /nfs/dbraw/zinc/70/67/52/345706752.db2.gz HMPKSJGLFYRSJD-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC(C)N1CC(N/C(N)=[NH+]/O)C1 306933254 345705853 /nfs/dbraw/zinc/70/58/53/345705853.db2.gz FUKMLRPLGITDGF-UHFFFAOYSA-N 1 1 172.232 -0.628 10 30 ABEEMO C[C@H]1C[N@@H+](CCC=O)C[C@H]1O 306934968 345706719 /nfs/dbraw/zinc/70/67/19/345706719.db2.gz HMPKSJGLFYRSJD-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[N@@H+](CCC=O)C[C@@H]1O 306934970 345706737 /nfs/dbraw/zinc/70/67/37/345706737.db2.gz HMPKSJGLFYRSJD-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[N@@H+](CCC=O)C[C@H]1O 306934967 345706844 /nfs/dbraw/zinc/70/68/44/345706844.db2.gz HMPKSJGLFYRSJD-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC1(C)C[N@H+](CC=O)C[C@@H]1O 306948778 345713631 /nfs/dbraw/zinc/71/36/31/345713631.db2.gz ADLNWPRWYKXYJX-ZETCQYMHSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC1(C)C[N@@H+](CC=O)C[C@@H]1O 306948778 345713633 /nfs/dbraw/zinc/71/36/33/345713633.db2.gz ADLNWPRWYKXYJX-ZETCQYMHSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC1(C)C[N@H+](CC=O)C[C@H]1O 306948777 345713900 /nfs/dbraw/zinc/71/39/00/345713900.db2.gz ADLNWPRWYKXYJX-SSDOTTSWSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC1(C)C[N@@H+](CC=O)C[C@H]1O 306948777 345713903 /nfs/dbraw/zinc/71/39/03/345713903.db2.gz ADLNWPRWYKXYJX-SSDOTTSWSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@H+](C/C(N)=N/O)C1 306961993 345721063 /nfs/dbraw/zinc/72/10/63/345721063.db2.gz FOUVQQRGKPWHFX-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@@H+](C/C(N)=N/O)C1 306961993 345721066 /nfs/dbraw/zinc/72/10/66/345721066.db2.gz FOUVQQRGKPWHFX-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@H+](C/C(N)=N/O)C1 306961995 345721082 /nfs/dbraw/zinc/72/10/82/345721082.db2.gz FOUVQQRGKPWHFX-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@@H+](C/C(N)=N/O)C1 306961995 345721083 /nfs/dbraw/zinc/72/10/83/345721083.db2.gz FOUVQQRGKPWHFX-RNFRBKRXSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@H+](C/C(N)=N/O)C1 306961994 345721145 /nfs/dbraw/zinc/72/11/45/345721145.db2.gz FOUVQQRGKPWHFX-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@@H+](C/C(N)=N/O)C1 306961994 345721146 /nfs/dbraw/zinc/72/11/46/345721146.db2.gz FOUVQQRGKPWHFX-NKWVEPMBSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@H+](C/C(N)=N/O)C1 306961996 345721184 /nfs/dbraw/zinc/72/11/84/345721184.db2.gz FOUVQQRGKPWHFX-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@@H+](C/C(N)=N/O)C1 306961996 345721186 /nfs/dbraw/zinc/72/11/86/345721186.db2.gz FOUVQQRGKPWHFX-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@H]1[C@@H](C)OCCN1/C(N)=[NH+]/O 306968444 345724594 /nfs/dbraw/zinc/72/45/94/345724594.db2.gz HQCZXWPQCURAQQ-NTSWFWBYSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@H](N/C(N)=[NH+]/O)C(F)F 306968540 345724790 /nfs/dbraw/zinc/72/47/90/345724790.db2.gz HUKVHEBKBTUPMD-REOHCLBHSA-N 1 1 153.132 -0.067 10 30 ABEEMO C[C@H]1OCCN(/C(N)=[NH+]/O)[C@@H]1C 306968447 345724893 /nfs/dbraw/zinc/72/48/93/345724893.db2.gz HQCZXWPQCURAQQ-PHDIDXHHSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@@H](N/C(N)=[NH+]/O)C(F)F 306968541 345724962 /nfs/dbraw/zinc/72/49/62/345724962.db2.gz HUKVHEBKBTUPMD-UWTATZPHSA-N 1 1 153.132 -0.067 10 30 ABEEMO C[C@@H]1OCCN(/C(N)=[NH+]/O)[C@@H]1C 306968449 345725005 /nfs/dbraw/zinc/72/50/05/345725005.db2.gz HQCZXWPQCURAQQ-RITPCOANSA-N 1 1 173.216 -0.201 10 30 ABEEMO C[C@@H]1OCCN(/C(N)=[NH+]/O)[C@H]1C 306968452 345725020 /nfs/dbraw/zinc/72/50/20/345725020.db2.gz HQCZXWPQCURAQQ-WDSKDSINSA-N 1 1 173.216 -0.201 10 30 ABEEMO C#CCNC(=O)[C@@H]1C[N@H+](C)C[C@H]1C 306979141 345731099 /nfs/dbraw/zinc/73/10/99/345731099.db2.gz OSUYWEQMRVHFPU-RKDXNWHRSA-N 1 1 180.251 -0.067 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1C[C@H](O)C[C@H]1C 306983691 345733999 /nfs/dbraw/zinc/73/39/99/345733999.db2.gz UAEICDSCGRTMLU-DSYKOEDSSA-N 1 1 187.243 -0.424 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@@H+]1[C@H](C)/C(N)=N/O 306983692 345734203 /nfs/dbraw/zinc/73/42/03/345734203.db2.gz UAEICDSCGRTMLU-FSDSQADBSA-N 1 1 187.243 -0.424 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1C[C@@H](O)C[C@H]1C 306983694 345734211 /nfs/dbraw/zinc/73/42/11/345734211.db2.gz UAEICDSCGRTMLU-VQVTYTSYSA-N 1 1 187.243 -0.424 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@@H+]1[C@H](C)/C(N)=N/O 306983693 345734264 /nfs/dbraw/zinc/73/42/64/345734264.db2.gz UAEICDSCGRTMLU-QYNIQEEDSA-N 1 1 187.243 -0.424 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+]1C[C@@H](O)[C@H](C)C1 307000967 345743776 /nfs/dbraw/zinc/74/37/76/345743776.db2.gz DSPVPIMQQAIULK-DSYKOEDSSA-N 1 1 187.243 -0.566 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1C[C@@H](C)[C@@H](O)C1 307000971 345743876 /nfs/dbraw/zinc/74/38/76/345743876.db2.gz DSPVPIMQQAIULK-VQVTYTSYSA-N 1 1 187.243 -0.566 10 30 ABEEMO C[C@@H]1C[N@H+]([C@H](C)/C(N)=N/O)C[C@H]1O 307000969 345743919 /nfs/dbraw/zinc/74/39/19/345743919.db2.gz DSPVPIMQQAIULK-FSDSQADBSA-N 1 1 187.243 -0.566 10 30 ABEEMO C[C@@H]1C[N@H+]([C@H](C)/C(N)=N/O)C[C@@H]1O 307000970 345743985 /nfs/dbraw/zinc/74/39/85/345743985.db2.gz DSPVPIMQQAIULK-QYNIQEEDSA-N 1 1 187.243 -0.566 10 30 ABEEMO C#CC(=O)[C@@H]1C[N@H+]2CCCN1CC2 307004295 345746237 /nfs/dbraw/zinc/74/62/37/345746237.db2.gz JNNDKUCTOWIXDS-VIFPVBQESA-N 1 1 178.235 -0.421 10 30 ABEEMO C#CC(=O)[C@@H]1C[N@@H+]2CCCN1CC2 307004295 345746238 /nfs/dbraw/zinc/74/62/38/345746238.db2.gz JNNDKUCTOWIXDS-VIFPVBQESA-N 1 1 178.235 -0.421 10 30 ABEEMO C#CC(=O)[C@H]1C[N@H+]2CCCN1CC2 307004290 345746368 /nfs/dbraw/zinc/74/63/68/345746368.db2.gz JNNDKUCTOWIXDS-SECBINFHSA-N 1 1 178.235 -0.421 10 30 ABEEMO C#CC(=O)[C@H]1C[N@@H+]2CCCN1CC2 307004290 345746369 /nfs/dbraw/zinc/74/63/69/345746369.db2.gz JNNDKUCTOWIXDS-SECBINFHSA-N 1 1 178.235 -0.421 10 30 ABEEMO CNC(N[C@@H](C)c1n[nH]c(C)n1)=[NH+]C 307010642 345750551 /nfs/dbraw/zinc/75/05/51/345750551.db2.gz JEDXESSOPVKXPU-YFKPBYRVSA-N 1 1 196.258 -0.031 10 30 ABEEMO CNC(N[C@H](C)c1n[nH]c(C)n1)=[NH+]C 307010640 345750711 /nfs/dbraw/zinc/75/07/11/345750711.db2.gz JEDXESSOPVKXPU-RXMQYKEDSA-N 1 1 196.258 -0.031 10 30 ABEEMO C#C[C@]1(O)CC[N@@H+](CCN(C)C)C1 307017213 345755542 /nfs/dbraw/zinc/75/55/42/345755542.db2.gz PSJFEIVZHRHIOL-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C#C[C@@]1(O)CC[N@@H+](CCN(C)C)C1 307017216 345755663 /nfs/dbraw/zinc/75/56/63/345755663.db2.gz PSJFEIVZHRHIOL-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](CCN(C)C)C1 307017216 345755665 /nfs/dbraw/zinc/75/56/65/345755665.db2.gz PSJFEIVZHRHIOL-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO CNC(NCc1cnc[nH]1)=[NH+]C 307023102 345759901 /nfs/dbraw/zinc/75/99/01/345759901.db2.gz XTRJLIPYJPZLJX-UHFFFAOYSA-N 1 1 167.216 -0.296 10 30 ABEEMO C[C@@H](N/C(N)=[NH+]/O)c1ncn(C)n1 307027167 345763593 /nfs/dbraw/zinc/76/35/93/345763593.db2.gz ZISDVXCQHHBSOZ-SCSAIBSYSA-N 1 1 184.203 -0.830 10 30 ABEEMO C[C@H](N/C(N)=[NH+]/O)c1ncn(C)n1 307027166 345763607 /nfs/dbraw/zinc/76/36/07/345763607.db2.gz ZISDVXCQHHBSOZ-BYPYZUCNSA-N 1 1 184.203 -0.830 10 30 ABEEMO C=C(C)C[NH2+]C1CS(=O)(=O)C1 307028008 345764322 /nfs/dbraw/zinc/76/43/22/345764322.db2.gz IMNNHKMLDUGLGS-UHFFFAOYSA-N 1 1 175.253 -0.051 10 30 ABEEMO C#CC[N@H+]1C[C@@H](C)[C@H](C(=O)NC)C1 307043958 345774794 /nfs/dbraw/zinc/77/47/94/345774794.db2.gz NHRQTOSFTZPZQN-RKDXNWHRSA-N 1 1 180.251 -0.067 10 30 ABEEMO Cc1nc[nH]c1CNC(N)=[NH+]O 307047230 345776924 /nfs/dbraw/zinc/77/69/24/345776924.db2.gz IPFVLUITCYDTMJ-UHFFFAOYSA-N 1 1 169.188 -0.488 10 30 ABEEMO C#CCO[NH+]=C1NCCN1 307052305 345779883 /nfs/dbraw/zinc/77/98/83/345779883.db2.gz UJCISOFVEDCXJM-UHFFFAOYSA-N 1 1 139.158 -0.900 10 30 ABEEMO CC1(C)C[N@H+](C/C(N)=N/O)C[C@@H]1O 307057387 345783088 /nfs/dbraw/zinc/78/30/88/345783088.db2.gz YGQJYTDEHCSBDO-LURJTMIESA-N 1 1 187.243 -0.565 10 30 ABEEMO CC1(C)C[N@@H+](C/C(N)=N/O)C[C@@H]1O 307057387 345783092 /nfs/dbraw/zinc/78/30/92/345783092.db2.gz YGQJYTDEHCSBDO-LURJTMIESA-N 1 1 187.243 -0.565 10 30 ABEEMO CC1(C)C[N@H+](C/C(N)=N/O)C[C@H]1O 307057388 345783306 /nfs/dbraw/zinc/78/33/06/345783306.db2.gz YGQJYTDEHCSBDO-ZCFIWIBFSA-N 1 1 187.243 -0.565 10 30 ABEEMO CC1(C)C[N@@H+](C/C(N)=N/O)C[C@H]1O 307057388 345783307 /nfs/dbraw/zinc/78/33/07/345783307.db2.gz YGQJYTDEHCSBDO-ZCFIWIBFSA-N 1 1 187.243 -0.565 10 30 ABEEMO N/[NH+]=C/c1cccnc1N 307061244 345786336 /nfs/dbraw/zinc/78/63/36/345786336.db2.gz FBGQFGFYNBINSB-ONNFQVAWSA-N 1 1 136.158 -0.044 10 30 ABEEMO Cc1cnn(C)c1CN/C(N)=[NH+]/O 307073569 345794070 /nfs/dbraw/zinc/79/40/70/345794070.db2.gz JRDDZUGPESNHGC-UHFFFAOYSA-N 1 1 183.215 -0.478 10 30 ABEEMO C[C@H]1CC[C@@H](O)C[N@@H+]1C/C(N)=N/O 307074892 345794957 /nfs/dbraw/zinc/79/49/57/345794957.db2.gz BQTCOQFFRQQCPV-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1CC[C@@H](O)C[N@H+]1C/C(N)=N/O 307074892 345794959 /nfs/dbraw/zinc/79/49/59/345794959.db2.gz BQTCOQFFRQQCPV-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1CC[C@@H](O)C[N@@H+]1C/C(N)=N/O 307074893 345795073 /nfs/dbraw/zinc/79/50/73/345795073.db2.gz BQTCOQFFRQQCPV-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1CC[C@@H](O)C[N@H+]1C/C(N)=N/O 307074893 345795075 /nfs/dbraw/zinc/79/50/75/345795075.db2.gz BQTCOQFFRQQCPV-RNFRBKRXSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1CC[C@H](O)C[N@@H+]1C/C(N)=N/O 307074891 345795192 /nfs/dbraw/zinc/79/51/92/345795192.db2.gz BQTCOQFFRQQCPV-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1CC[C@H](O)C[N@H+]1C/C(N)=N/O 307074891 345795194 /nfs/dbraw/zinc/79/51/94/345795194.db2.gz BQTCOQFFRQQCPV-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1CC[C@H](O)C[N@H+]1C/C(N)=N/O 307074894 345795269 /nfs/dbraw/zinc/79/52/69/345795269.db2.gz BQTCOQFFRQQCPV-RQJHMYQMSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H]1CC[C@H](O)CN1/C(N)=[NH+]/O 307081066 345798634 /nfs/dbraw/zinc/79/86/34/345798634.db2.gz GUHDFLBUPYKPBY-WDSKDSINSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@@H]1CC[C@H](O)CN1/C(N)=[NH+]/O 307081065 345798720 /nfs/dbraw/zinc/79/87/20/345798720.db2.gz GUHDFLBUPYKPBY-RITPCOANSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@H]1CC[C@@H](O)CN1/C(N)=[NH+]/O 307081063 345798799 /nfs/dbraw/zinc/79/87/99/345798799.db2.gz GUHDFLBUPYKPBY-NTSWFWBYSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@@H]1CC[C@@H](O)CN1/C(N)=[NH+]/O 307081064 345798824 /nfs/dbraw/zinc/79/88/24/345798824.db2.gz GUHDFLBUPYKPBY-PHDIDXHHSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@H]1[C@@H](CO)CC[N@H+]1CC=O 307090587 345804476 /nfs/dbraw/zinc/80/44/76/345804476.db2.gz PYAUJCHWGLSHLD-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1[C@H](CO)CC[N@H+]1CC=O 307090588 345804551 /nfs/dbraw/zinc/80/45/51/345804551.db2.gz PYAUJCHWGLSHLD-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1[C@H](CO)CC[N@H+]1CC=O 307090589 345804581 /nfs/dbraw/zinc/80/45/81/345804581.db2.gz PYAUJCHWGLSHLD-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO CNC(NCc1nc[nH]n1)=[NH+]C 307091235 345804682 /nfs/dbraw/zinc/80/46/82/345804682.db2.gz QTMUCPWNOMBOJK-UHFFFAOYSA-N 1 1 168.204 -0.901 10 30 ABEEMO C[C@@H]1[C@@H](CO)CC[N@H+]1CC=O 307090586 345804756 /nfs/dbraw/zinc/80/47/56/345804756.db2.gz PYAUJCHWGLSHLD-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[C@H](O)CN(/C(N)=[NH+]/O)C1 307095511 345806945 /nfs/dbraw/zinc/80/69/45/345806945.db2.gz CPNXZPRZLZKKNQ-RITPCOANSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1C[C@H](O)CN(/C(N)=[NH+]/O)C1 307095517 345806962 /nfs/dbraw/zinc/80/69/62/345806962.db2.gz CPNXZPRZLZKKNQ-WDSKDSINSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@H]1C[C@@H](O)CN(/C(N)=[NH+]/O)C1 307095500 345807095 /nfs/dbraw/zinc/80/70/95/345807095.db2.gz CPNXZPRZLZKKNQ-NTSWFWBYSA-N 1 1 173.216 -0.607 10 30 ABEEMO C[C@@H]1C[C@@H](O)CN(/C(N)=[NH+]/O)C1 307095505 345807147 /nfs/dbraw/zinc/80/71/47/345807147.db2.gz CPNXZPRZLZKKNQ-PHDIDXHHSA-N 1 1 173.216 -0.607 10 30 ABEEMO CN1CC2(CC[N@H+](CC=O)C2)C1 307116459 345819049 /nfs/dbraw/zinc/81/90/49/345819049.db2.gz FNZCDWMRLCBRIQ-UHFFFAOYSA-N 1 1 168.240 -0.177 10 30 ABEEMO CN1CC2(CC[N@@H+](CC=O)C2)C1 307116459 345819050 /nfs/dbraw/zinc/81/90/50/345819050.db2.gz FNZCDWMRLCBRIQ-UHFFFAOYSA-N 1 1 168.240 -0.177 10 30 ABEEMO C[C@H]1[C@@H]([NH+](C)C)CCN1/C(N)=N/O 307122658 345822105 /nfs/dbraw/zinc/82/21/05/345822105.db2.gz MELFWMKISRIOTO-BQBZGAKWSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@H]1[C@H]([NH+](C)C)CCN1/C(N)=N/O 307122659 345822170 /nfs/dbraw/zinc/82/21/70/345822170.db2.gz MELFWMKISRIOTO-NKWVEPMBSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@@H]1[C@@H]([NH+](C)C)CCN1/C(N)=N/O 307122661 345822232 /nfs/dbraw/zinc/82/22/32/345822232.db2.gz MELFWMKISRIOTO-RQJHMYQMSA-N 1 1 186.259 -0.285 10 30 ABEEMO C[C@@H]1[C@H]([NH+](C)C)CCN1/C(N)=N/O 307122660 345822314 /nfs/dbraw/zinc/82/23/14/345822314.db2.gz MELFWMKISRIOTO-RNFRBKRXSA-N 1 1 186.259 -0.285 10 30 ABEEMO Cc1nnsc1CN/C(N)=[NH+]/O 307123922 345822998 /nfs/dbraw/zinc/82/29/98/345822998.db2.gz XXNIDQNYVSOBSK-UHFFFAOYSA-N 1 1 187.228 -0.360 10 30 ABEEMO CC[C@H]1CN(/C(N)=[NH+]/O)C[C@@H]1O 307124861 345823252 /nfs/dbraw/zinc/82/32/52/345823252.db2.gz SHMLBKJDHITOID-WDSKDSINSA-N 1 1 173.216 -0.607 10 30 ABEEMO CC[C@@H]1CN(/C(N)=[NH+]/O)C[C@@H]1O 307124859 345823440 /nfs/dbraw/zinc/82/34/40/345823440.db2.gz SHMLBKJDHITOID-RITPCOANSA-N 1 1 173.216 -0.607 10 30 ABEEMO CC[C@@H]1CN(/C(N)=[NH+]/O)C[C@H]1O 307124857 345823482 /nfs/dbraw/zinc/82/34/82/345823482.db2.gz SHMLBKJDHITOID-PHDIDXHHSA-N 1 1 173.216 -0.607 10 30 ABEEMO CC[C@H]1CN(/C(N)=[NH+]/O)C[C@H]1O 307124832 345823654 /nfs/dbraw/zinc/82/36/54/345823654.db2.gz SHMLBKJDHITOID-NTSWFWBYSA-N 1 1 173.216 -0.607 10 30 ABEEMO C#CCC[N@@H+]1CCC[C@](O)(C(N)=O)C1 307125864 345823871 /nfs/dbraw/zinc/82/38/71/345823871.db2.gz BARLAAARDHWYRP-SNVBAGLBSA-N 1 1 196.250 -0.678 10 30 ABEEMO C#CCC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 307125862 345824046 /nfs/dbraw/zinc/82/40/46/345824046.db2.gz BARLAAARDHWYRP-JTQLQIEISA-N 1 1 196.250 -0.678 10 30 ABEEMO N#CCC[NH2+]C1COCCOC1 307139291 345833048 /nfs/dbraw/zinc/83/30/48/345833048.db2.gz BKKDPKQWMBPCRN-UHFFFAOYSA-N 1 1 170.212 -0.095 10 30 ABEEMO C#CC[N@H+]1CC[C@@H]2C(=O)NC[C@H]2C1 307148813 345841357 /nfs/dbraw/zinc/84/13/57/345841357.db2.gz QGTUFVPKBBAGNP-IUCAKERBSA-N 1 1 178.235 -0.313 10 30 ABEEMO C#CC[N@H+]1CC[C@H]2C(=O)NC[C@H]2C1 307148812 345841418 /nfs/dbraw/zinc/84/14/18/345841418.db2.gz QGTUFVPKBBAGNP-DTWKUNHWSA-N 1 1 178.235 -0.313 10 30 ABEEMO C#CC[N@H+]1CC[C@@H]2C(=O)NC[C@@H]2C1 307148811 345841457 /nfs/dbraw/zinc/84/14/57/345841457.db2.gz QGTUFVPKBBAGNP-BDAKNGLRSA-N 1 1 178.235 -0.313 10 30 ABEEMO CC#CC(=O)N[C@H]1CC[N@@H+](C)C1 307148391 345841549 /nfs/dbraw/zinc/84/15/49/345841549.db2.gz PGMSXPQJTROTTD-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@H+]1CC[C@H]2C(=O)NC[C@@H]2C1 307148814 345841555 /nfs/dbraw/zinc/84/15/55/345841555.db2.gz QGTUFVPKBBAGNP-RKDXNWHRSA-N 1 1 178.235 -0.313 10 30 ABEEMO CC#CC(=O)N[C@@H]1CC[N@@H+](C)C1 307148390 345841651 /nfs/dbraw/zinc/84/16/51/345841651.db2.gz PGMSXPQJTROTTD-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO N/C(=[NH+]\O)N1CCSC[C@@H]1CO 307155573 345847715 /nfs/dbraw/zinc/84/77/15/345847715.db2.gz MLJYYGUGLMSGRQ-YFKPBYRVSA-N 1 1 191.256 -0.900 10 30 ABEEMO N/C(=[NH+]\O)N1CCSC[C@H]1CO 307155572 345847772 /nfs/dbraw/zinc/84/77/72/345847772.db2.gz MLJYYGUGLMSGRQ-RXMQYKEDSA-N 1 1 191.256 -0.900 10 30 ABEEMO C=CC[NH2+]C1CS(=O)(=O)C1 307162303 345854209 /nfs/dbraw/zinc/85/42/09/345854209.db2.gz YJBNUARKGWTDRN-UHFFFAOYSA-N 1 1 161.226 -0.441 10 30 ABEEMO CN(/C(N)=N/O)[C@@H]1CC[N@H+](C)C1 307193789 345879774 /nfs/dbraw/zinc/87/97/74/345879774.db2.gz OHSXBGKYWOIUCF-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO CN(/C(N)=N/O)[C@@H]1CC[N@@H+](C)C1 307193789 345879776 /nfs/dbraw/zinc/87/97/76/345879776.db2.gz OHSXBGKYWOIUCF-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO CN(/C(N)=N/O)[C@H]1CC[N@H+](C)C1 307193788 345880228 /nfs/dbraw/zinc/88/02/28/345880228.db2.gz OHSXBGKYWOIUCF-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO CN(/C(N)=N/O)[C@H]1CC[N@@H+](C)C1 307193788 345880231 /nfs/dbraw/zinc/88/02/31/345880231.db2.gz OHSXBGKYWOIUCF-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](C(=O)NC)C1 307199479 345884415 /nfs/dbraw/zinc/88/44/15/345884415.db2.gz XOIFDIMCCWZECS-QMMMGPOBSA-N 1 1 166.224 -0.313 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](C(=O)NC)C1 307199478 345884774 /nfs/dbraw/zinc/88/47/74/345884774.db2.gz XOIFDIMCCWZECS-MRVPVSSYSA-N 1 1 166.224 -0.313 10 30 ABEEMO C[C@H]1[C@H](O)CCCN1/C(N)=[NH+]/O 307237385 345913505 /nfs/dbraw/zinc/91/35/05/345913505.db2.gz OJENIWKSIANOGS-NTSWFWBYSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@@H]1[C@@H](O)CCCN1/C(N)=[NH+]/O 307237387 345913510 /nfs/dbraw/zinc/91/35/10/345913510.db2.gz OJENIWKSIANOGS-RITPCOANSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@H]1[C@@H](O)CCCN1/C(N)=[NH+]/O 307237388 345913524 /nfs/dbraw/zinc/91/35/24/345913524.db2.gz OJENIWKSIANOGS-WDSKDSINSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@H+]1CC=O 307255307 345926671 /nfs/dbraw/zinc/92/66/71/345926671.db2.gz AOUSJMJLTRKLGV-RQJHMYQMSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@H+]1CC=O 307255304 345926830 /nfs/dbraw/zinc/92/68/30/345926830.db2.gz AOUSJMJLTRKLGV-BQBZGAKWSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@H+]1CC=O 307255305 345926849 /nfs/dbraw/zinc/92/68/49/345926849.db2.gz AOUSJMJLTRKLGV-NKWVEPMBSA-N 1 1 143.186 -0.360 10 30 ABEEMO Cc1cc(C)n(CC(N)=[NH+]N)n1 307262814 345932821 /nfs/dbraw/zinc/93/28/21/345932821.db2.gz XTWFEOSHJRVJNB-UHFFFAOYSA-N 1 1 167.216 -0.269 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@@H+]1C/C(N)=N/O 307265656 345935148 /nfs/dbraw/zinc/93/51/48/345935148.db2.gz BGMHOFBNURJRNU-PHDIDXHHSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@H+]1C/C(N)=N/O 307265656 345935150 /nfs/dbraw/zinc/93/51/50/345935150.db2.gz BGMHOFBNURJRNU-PHDIDXHHSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@@H+]1C/C(N)=N/O 307265664 345935188 /nfs/dbraw/zinc/93/51/88/345935188.db2.gz BGMHOFBNURJRNU-RITPCOANSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@H+]1C/C(N)=N/O 307265664 345935189 /nfs/dbraw/zinc/93/51/89/345935189.db2.gz BGMHOFBNURJRNU-RITPCOANSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[N@H+]1CC[C@@H](C(=O)NCC#N)C1 307266553 345935673 /nfs/dbraw/zinc/93/56/73/345935673.db2.gz DHSYHOCUFMADFY-SSDOTTSWSA-N 1 1 167.212 -0.422 10 30 ABEEMO C[N@H+]1CC[C@H](C(=O)NCC#N)C1 307266556 345935753 /nfs/dbraw/zinc/93/57/53/345935753.db2.gz DHSYHOCUFMADFY-ZETCQYMHSA-N 1 1 167.212 -0.422 10 30 ABEEMO CC[C@@H]1C[N@@H+](CC=O)C[C@H]1O 307280468 345944034 /nfs/dbraw/zinc/94/40/34/345944034.db2.gz ZAARFGHUCARRLJ-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC[C@H]1C[N@@H+](CC=O)C[C@@H]1O 307280471 345944235 /nfs/dbraw/zinc/94/42/35/345944235.db2.gz ZAARFGHUCARRLJ-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C[N@@H+](CCC#N)C[C@H]1C(N)=O 307283243 345946048 /nfs/dbraw/zinc/94/60/48/345946048.db2.gz LSASLFRKANUOIJ-HTQZYQBOSA-N 1 1 181.239 -0.047 10 30 ABEEMO CN/C(=[NH+]\C)N(C)[C@@H]1CCN(C)C1 307291974 345951389 /nfs/dbraw/zinc/95/13/89/345951389.db2.gz COYMSZSLDIFSNR-MRVPVSSYSA-N 1 1 184.287 -0.173 10 30 ABEEMO CN/C(=[NH+]/C)N1CCCN(C)CC1 307293484 345951948 /nfs/dbraw/zinc/95/19/48/345951948.db2.gz MADJWCDMXYBUNG-UHFFFAOYSA-N 1 1 184.287 -0.171 10 30 ABEEMO C[C@H]1C[N@H+](CC(=O)NCC#N)[C@@H]1C 307313790 345965032 /nfs/dbraw/zinc/96/50/32/345965032.db2.gz UMNMBNXBVABHNS-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1C[N@@H+](CC(=O)NCC#N)[C@@H]1C 307313790 345965033 /nfs/dbraw/zinc/96/50/33/345965033.db2.gz UMNMBNXBVABHNS-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO CC(C)N1CC[C@@H](NC(N)=[NH+]N)C1 307316661 345966707 /nfs/dbraw/zinc/96/67/07/345966707.db2.gz NUMSUGKRNZWFLV-SSDOTTSWSA-N 1 1 185.275 -0.753 10 30 ABEEMO CC(C)N1CC[C@H](NC(N)=[NH+]N)C1 307316662 345966675 /nfs/dbraw/zinc/96/66/75/345966675.db2.gz NUMSUGKRNZWFLV-ZETCQYMHSA-N 1 1 185.275 -0.753 10 30 ABEEMO CC(C)(C=O)C[NH+]1CC(O)C1 307330507 345975387 /nfs/dbraw/zinc/97/53/87/345975387.db2.gz YCQACAJLFVYWCX-UHFFFAOYSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC1(C)[C@H](O)CC[N@H+]1C/C(N)=N/O 307351053 345988122 /nfs/dbraw/zinc/98/81/22/345988122.db2.gz BCOPNZXBQOGTFN-ZCFIWIBFSA-N 1 1 187.243 -0.422 10 30 ABEEMO CC1(C)[C@@H](O)CC[N@H+]1C/C(N)=N/O 307351052 345988226 /nfs/dbraw/zinc/98/82/26/345988226.db2.gz BCOPNZXBQOGTFN-LURJTMIESA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H]1C[C@H](O)CN1/C(N)=[NH+]/O 307359003 345993286 /nfs/dbraw/zinc/99/32/86/345993286.db2.gz BAUOYYGLFZMNQW-UHNVWZDZSA-N 1 1 159.189 -0.855 10 30 ABEEMO C[C@H]1C[C@@H](O)CN1/C(N)=[NH+]/O 307358998 345993291 /nfs/dbraw/zinc/99/32/91/345993291.db2.gz BAUOYYGLFZMNQW-CRCLSJGQSA-N 1 1 159.189 -0.855 10 30 ABEEMO C[C@@H]1C[C@@H](O)CN1/C(N)=[NH+]/O 307359000 345993342 /nfs/dbraw/zinc/99/33/42/345993342.db2.gz BAUOYYGLFZMNQW-RFZPGFLSSA-N 1 1 159.189 -0.855 10 30 ABEEMO C[C@H]1C[C@H](O)CN1/C(N)=[NH+]/O 307359006 345993407 /nfs/dbraw/zinc/99/34/07/345993407.db2.gz BAUOYYGLFZMNQW-WHFBIAKZSA-N 1 1 159.189 -0.855 10 30 ABEEMO CC(C)(C=O)[NH+]1C[C@H](O)[C@@H](O)C1 307371200 346000763 /nfs/dbraw/zinc/00/07/63/346000763.db2.gz PQKVBSQOVQVXOD-BQBZGAKWSA-N 1 1 173.212 -0.999 10 30 ABEEMO CC(C)(C=O)[N@@H+]1C[C@H](O)[C@H](O)C1 307371201 346000850 /nfs/dbraw/zinc/00/08/50/346000850.db2.gz PQKVBSQOVQVXOD-KNVOCYPGSA-N 1 1 173.212 -0.999 10 30 ABEEMO CC(C)(C=O)[N@H+]1C[C@H](O)[C@H](O)C1 307371201 346000852 /nfs/dbraw/zinc/00/08/52/346000852.db2.gz PQKVBSQOVQVXOD-KNVOCYPGSA-N 1 1 173.212 -0.999 10 30 ABEEMO CC(C)(C=O)[NH+]1C[C@@H](O)[C@H](O)C1 307371202 346000931 /nfs/dbraw/zinc/00/09/31/346000931.db2.gz PQKVBSQOVQVXOD-RNFRBKRXSA-N 1 1 173.212 -0.999 10 30 ABEEMO Cc1ncc(CN/C(N)=[NH+]/O)o1 307381140 346006410 /nfs/dbraw/zinc/00/64/10/346006410.db2.gz YXRAFFDMQZTJLS-UHFFFAOYSA-N 1 1 170.172 -0.223 10 30 ABEEMO CC#CCC[N@@H+]1CCNC[C@@H](O)C1 307386402 346008834 /nfs/dbraw/zinc/00/88/34/346008834.db2.gz JVMYUUVMBOJWJP-SNVBAGLBSA-N 1 1 182.267 -0.334 10 30 ABEEMO CC#CCC[N@H+]1CCNC[C@@H](O)C1 307386402 346008837 /nfs/dbraw/zinc/00/88/37/346008837.db2.gz JVMYUUVMBOJWJP-SNVBAGLBSA-N 1 1 182.267 -0.334 10 30 ABEEMO CC#CCC[N@@H+]1CCNC[C@H](O)C1 307386401 346009023 /nfs/dbraw/zinc/00/90/23/346009023.db2.gz JVMYUUVMBOJWJP-JTQLQIEISA-N 1 1 182.267 -0.334 10 30 ABEEMO CC#CCC[N@H+]1CCNC[C@H](O)C1 307386401 346009024 /nfs/dbraw/zinc/00/90/24/346009024.db2.gz JVMYUUVMBOJWJP-JTQLQIEISA-N 1 1 182.267 -0.334 10 30 ABEEMO CN1CC[N@@H+](C)[C@H](CC=O)C1 307387018 346009630 /nfs/dbraw/zinc/00/96/30/346009630.db2.gz KZFSANMNVTUAPQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CC[N@H+](C)C[C@H]1CC=O 307387018 346009632 /nfs/dbraw/zinc/00/96/32/346009632.db2.gz KZFSANMNVTUAPQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CC[N@@H+](C)C[C@H]1CC=O 307387018 346009633 /nfs/dbraw/zinc/00/96/33/346009633.db2.gz KZFSANMNVTUAPQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CC[N@@H+](C)[C@@H](CC=O)C1 307387019 346009673 /nfs/dbraw/zinc/00/96/73/346009673.db2.gz KZFSANMNVTUAPQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CC[N@H+](C)C[C@@H]1CC=O 307387019 346009674 /nfs/dbraw/zinc/00/96/74/346009674.db2.gz KZFSANMNVTUAPQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CC[N@@H+](C)C[C@@H]1CC=O 307387019 346009675 /nfs/dbraw/zinc/00/96/75/346009675.db2.gz KZFSANMNVTUAPQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO C=C[C@H](C)[N@@H+]1CCNC[C@@H](O)C1 307393490 346013374 /nfs/dbraw/zinc/01/33/74/346013374.db2.gz LYXIDSDMRDGIBN-DTWKUNHWSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCNC[C@@H](O)C1 307393490 346013377 /nfs/dbraw/zinc/01/33/77/346013377.db2.gz LYXIDSDMRDGIBN-DTWKUNHWSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@@H](C)[N@@H+]1CCNC[C@H](O)C1 307393488 346013469 /nfs/dbraw/zinc/01/34/69/346013469.db2.gz LYXIDSDMRDGIBN-BDAKNGLRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCNC[C@H](O)C1 307393488 346013471 /nfs/dbraw/zinc/01/34/71/346013471.db2.gz LYXIDSDMRDGIBN-BDAKNGLRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@H](C)[N@@H+]1CCNC[C@H](O)C1 307393492 346013519 /nfs/dbraw/zinc/01/35/19/346013519.db2.gz LYXIDSDMRDGIBN-IUCAKERBSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCNC[C@H](O)C1 307393492 346013522 /nfs/dbraw/zinc/01/35/22/346013522.db2.gz LYXIDSDMRDGIBN-IUCAKERBSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@@H](C)[N@@H+]1CCNC[C@@H](O)C1 307393494 346013681 /nfs/dbraw/zinc/01/36/81/346013681.db2.gz LYXIDSDMRDGIBN-RKDXNWHRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCNC[C@@H](O)C1 307393494 346013683 /nfs/dbraw/zinc/01/36/83/346013683.db2.gz LYXIDSDMRDGIBN-RKDXNWHRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C[C@@H]1C[C@H](O)C[N@@H+](CC=O)C1 307393450 346013719 /nfs/dbraw/zinc/01/37/19/346013719.db2.gz LXSRPFPDESQUQK-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C#C[C@@H]([NH3+])[C@@H]1CN2CCCN1CC2 307402557 346019958 /nfs/dbraw/zinc/01/99/58/346019958.db2.gz BBYLWBMMKMPSBW-ZJUUUORDSA-N 1 1 179.267 -0.663 10 30 ABEEMO C#C[C@@H]([NH3+])[C@H]1CN2CCCN1CC2 307402537 346020112 /nfs/dbraw/zinc/02/01/12/346020112.db2.gz BBYLWBMMKMPSBW-NXEZZACHSA-N 1 1 179.267 -0.663 10 30 ABEEMO C#C[C@H]([NH3+])[C@@H]1CN2CCCN1CC2 307402544 346020130 /nfs/dbraw/zinc/02/01/30/346020130.db2.gz BBYLWBMMKMPSBW-UWVGGRQHSA-N 1 1 179.267 -0.663 10 30 ABEEMO C#C[C@H]([NH3+])[C@H]1CN2CCCN1CC2 307402549 346020188 /nfs/dbraw/zinc/02/01/88/346020188.db2.gz BBYLWBMMKMPSBW-VHSXEESVSA-N 1 1 179.267 -0.663 10 30 ABEEMO C#CC[NH2+]Cc1cnc(N)o1 307416169 346029428 /nfs/dbraw/zinc/02/94/28/346029428.db2.gz KAYQRSXFGNAIIG-UHFFFAOYSA-N 1 1 151.169 -0.020 10 30 ABEEMO COC1CN(/C(N)=[NH+]/O)C1 307416758 346030194 /nfs/dbraw/zinc/03/01/94/346030194.db2.gz ZIJXXOUBOXDTNM-UHFFFAOYSA-N 1 1 145.162 -0.979 10 30 ABEEMO O=CCC[N@H+]1CCN2CC[C@H]1C2 307435226 346038389 /nfs/dbraw/zinc/03/83/89/346038389.db2.gz PWPHYCFXHXDQPA-VIFPVBQESA-N 1 1 168.240 -0.035 10 30 ABEEMO O=CCCN1CC[N@@H+]2CC[C@H]1C2 307435226 346038391 /nfs/dbraw/zinc/03/83/91/346038391.db2.gz PWPHYCFXHXDQPA-VIFPVBQESA-N 1 1 168.240 -0.035 10 30 ABEEMO N/C(=N\O)[C@H]1CCCC[N@@H+]1CCO 307465494 346057173 /nfs/dbraw/zinc/05/71/73/346057173.db2.gz DEIQDBVJFUYLPU-SSDOTTSWSA-N 1 1 187.243 -0.420 10 30 ABEEMO N/C(=N\O)[C@H]1CCCC[N@H+]1CCO 307465494 346057175 /nfs/dbraw/zinc/05/71/75/346057175.db2.gz DEIQDBVJFUYLPU-SSDOTTSWSA-N 1 1 187.243 -0.420 10 30 ABEEMO N/C(=N\O)[C@@H]1CCCC[N@@H+]1CCO 307465495 346057240 /nfs/dbraw/zinc/05/72/40/346057240.db2.gz DEIQDBVJFUYLPU-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO N/C(=N\O)[C@@H]1CCCC[N@H+]1CCO 307465495 346057242 /nfs/dbraw/zinc/05/72/42/346057242.db2.gz DEIQDBVJFUYLPU-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO N[NH+]=C(N)Cn1cccn1 307466923 346058211 /nfs/dbraw/zinc/05/82/11/346058211.db2.gz OUVNXRBCZPCYLB-UHFFFAOYSA-N 1 1 139.162 -0.886 10 30 ABEEMO C[C@@H]1COCC[N@H+](C/C(N)=N/O)C1 307468878 346058997 /nfs/dbraw/zinc/05/89/97/346058997.db2.gz MPZUJXRXCBKCHP-ZETCQYMHSA-N 1 1 187.243 -0.299 10 30 ABEEMO C[C@@H]1COCC[N@@H+](C/C(N)=N/O)C1 307468878 346058999 /nfs/dbraw/zinc/05/89/99/346058999.db2.gz MPZUJXRXCBKCHP-ZETCQYMHSA-N 1 1 187.243 -0.299 10 30 ABEEMO CNC(NC[C@@H]1CCCN1C)=[NH+]C 307471883 346060422 /nfs/dbraw/zinc/06/04/22/346060422.db2.gz PZLFLNXYXLZYCV-QMMMGPOBSA-N 1 1 184.287 -0.125 10 30 ABEEMO C[NH+](C)[C@H]1[C@@H]2CN(/C(N)=N/O)C[C@@H]21 307478644 346065136 /nfs/dbraw/zinc/06/51/36/346065136.db2.gz FEGMIMYNXPUUGZ-ZMONIFLSSA-N 1 1 184.243 -0.818 10 30 ABEEMO Cc1cnn(CC(N)=[NH+]N)c1 307480352 346065928 /nfs/dbraw/zinc/06/59/28/346065928.db2.gz OSPGUZHNTCGFRR-UHFFFAOYSA-N 1 1 153.189 -0.578 10 30 ABEEMO C[C@H]1[C@@H](C(=O)NCC#N)CC[N@H+]1C 307482801 346067221 /nfs/dbraw/zinc/06/72/21/346067221.db2.gz ZIZPQOQDXQYWHB-YUMQZZPRSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@H]1[C@H](C(=O)NCC#N)CC[N@H+]1C 307482799 346067249 /nfs/dbraw/zinc/06/72/49/346067249.db2.gz ZIZPQOQDXQYWHB-JGVFFNPUSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H]1[C@@H](C(=O)NCC#N)CC[N@H+]1C 307482800 346067346 /nfs/dbraw/zinc/06/73/46/346067346.db2.gz ZIZPQOQDXQYWHB-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO CNC(NCc1c[nH]nn1)=[NH+]C 307487578 346069680 /nfs/dbraw/zinc/06/96/80/346069680.db2.gz DBJSFIFIGMANIQ-UHFFFAOYSA-N 1 1 168.204 -0.901 10 30 ABEEMO CNC(NCc1cnn[nH]1)=[NH+]C 307487578 346069681 /nfs/dbraw/zinc/06/96/81/346069681.db2.gz DBJSFIFIGMANIQ-UHFFFAOYSA-N 1 1 168.204 -0.901 10 30 ABEEMO Cc1ccc(CN/C(N)=[NH+]/O)nn1 307505656 346080091 /nfs/dbraw/zinc/08/00/91/346080091.db2.gz QDJDPOGJYVWJQC-UHFFFAOYSA-N 1 1 181.199 -0.421 10 30 ABEEMO C#CCNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1C 307519898 346088200 /nfs/dbraw/zinc/08/82/00/346088200.db2.gz OSUYWEQMRVHFPU-DTWKUNHWSA-N 1 1 180.251 -0.067 10 30 ABEEMO C#CCNC(=O)[C@H]1C[N@H+](C)C[C@H]1C 307519897 346088288 /nfs/dbraw/zinc/08/82/88/346088288.db2.gz OSUYWEQMRVHFPU-BDAKNGLRSA-N 1 1 180.251 -0.067 10 30 ABEEMO CC1(C)[C@H](O)CCN1/C(N)=[NH+]/O 307531552 346095175 /nfs/dbraw/zinc/09/51/75/346095175.db2.gz XOZSRVKTJIXZAF-RXMQYKEDSA-N 1 1 173.216 -0.465 10 30 ABEEMO CC1(C)[C@@H](O)CCN1/C(N)=[NH+]/O 307531553 346095306 /nfs/dbraw/zinc/09/53/06/346095306.db2.gz XOZSRVKTJIXZAF-YFKPBYRVSA-N 1 1 173.216 -0.465 10 30 ABEEMO C[C@H]1COCCC[N@@H+]1C/C(N)=N/O 307533569 346096399 /nfs/dbraw/zinc/09/63/99/346096399.db2.gz IIXBWZAUKAPRGX-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@H]1COCCC[N@H+]1C/C(N)=N/O 307533569 346096401 /nfs/dbraw/zinc/09/64/01/346096401.db2.gz IIXBWZAUKAPRGX-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C#CCC(=O)[C@H]1[NH2+]CCO[C@@H]1C 307560526 346112613 /nfs/dbraw/zinc/11/26/13/346112613.db2.gz QRIZJVFGBHIGFQ-APPZFPTMSA-N 1 1 167.208 -0.044 10 30 ABEEMO C#CCNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 307560152 346112679 /nfs/dbraw/zinc/11/26/79/346112679.db2.gz PTTHEVTVPATVAL-SFYZADRCSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#CCNC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 307560142 346112699 /nfs/dbraw/zinc/11/26/99/346112699.db2.gz PTTHEVTVPATVAL-HTQZYQBOSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#CCC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 307560529 346112761 /nfs/dbraw/zinc/11/27/61/346112761.db2.gz QRIZJVFGBHIGFQ-VXNVDRBHSA-N 1 1 167.208 -0.044 10 30 ABEEMO C#CCC(=O)[C@@H]1[NH2+]CCO[C@H]1C 307560528 346112817 /nfs/dbraw/zinc/11/28/17/346112817.db2.gz QRIZJVFGBHIGFQ-IONNQARKSA-N 1 1 167.208 -0.044 10 30 ABEEMO C#CCNC(=O)[C@@H]1[NH2+]CCO[C@H]1C 307560145 346112848 /nfs/dbraw/zinc/11/28/48/346112848.db2.gz PTTHEVTVPATVAL-JGVFFNPUSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#CCNC(=O)[C@H]1[NH2+]CCO[C@H]1C 307560158 346112874 /nfs/dbraw/zinc/11/28/74/346112874.db2.gz PTTHEVTVPATVAL-YUMQZZPRSA-N 1 1 182.223 -0.887 10 30 ABEEMO CNC(N[C@H](C)c1nnc[nH]1)=[NH+]C 307564728 346115651 /nfs/dbraw/zinc/11/56/51/346115651.db2.gz ZSHBZULKSUBDKE-RXMQYKEDSA-N 1 1 182.231 -0.340 10 30 ABEEMO CNC(N[C@@H](C)c1nnc[nH]1)=[NH+]C 307564729 346115710 /nfs/dbraw/zinc/11/57/10/346115710.db2.gz ZSHBZULKSUBDKE-YFKPBYRVSA-N 1 1 182.231 -0.340 10 30 ABEEMO C[C@H]1C[C@H](CN/C(N)=N/O)C[N@H+]1C 307574570 346122533 /nfs/dbraw/zinc/12/25/33/346122533.db2.gz HXUOZFYRAKMLPE-NKWVEPMBSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[C@H](CN/C(N)=N/O)C[N@@H+]1C 307574571 346122586 /nfs/dbraw/zinc/12/25/86/346122586.db2.gz HXUOZFYRAKMLPE-RNFRBKRXSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[C@H](CN/C(N)=N/O)C[N@H+]1C 307574571 346122587 /nfs/dbraw/zinc/12/25/87/346122587.db2.gz HXUOZFYRAKMLPE-RNFRBKRXSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[C@@H](CN/C(N)=N/O)C[N@@H+]1C 307574573 346122628 /nfs/dbraw/zinc/12/26/28/346122628.db2.gz HXUOZFYRAKMLPE-RQJHMYQMSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@@H]1C[C@@H](CN/C(N)=N/O)C[N@H+]1C 307574573 346122630 /nfs/dbraw/zinc/12/26/30/346122630.db2.gz HXUOZFYRAKMLPE-RQJHMYQMSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H]1C[C@@H](CN/C(N)=N/O)C[N@@H+]1C 307574569 346122693 /nfs/dbraw/zinc/12/26/93/346122693.db2.gz HXUOZFYRAKMLPE-BQBZGAKWSA-N 1 1 186.259 -0.380 10 30 ABEEMO C[C@H]1C[C@@H](CN/C(N)=N/O)C[N@H+]1C 307574569 346122696 /nfs/dbraw/zinc/12/26/96/346122696.db2.gz HXUOZFYRAKMLPE-BQBZGAKWSA-N 1 1 186.259 -0.380 10 30 ABEEMO C#CC[N@@H+]1CCCNC(=O)[C@H]1C 307581841 346127156 /nfs/dbraw/zinc/12/71/56/346127156.db2.gz SLGRHOJOLVCYES-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@H+]1CCCNC(=O)[C@H]1C 307581841 346127159 /nfs/dbraw/zinc/12/71/59/346127159.db2.gz SLGRHOJOLVCYES-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO CCN1CC[C@@H](NC(NC)=[NH+]C)C1 307588598 346131371 /nfs/dbraw/zinc/13/13/71/346131371.db2.gz XUCQKVNHHXKJJW-MRVPVSSYSA-N 1 1 184.287 -0.125 10 30 ABEEMO CCN1CC[C@H](NC(NC)=[NH+]C)C1 307588599 346131394 /nfs/dbraw/zinc/13/13/94/346131394.db2.gz XUCQKVNHHXKJJW-QMMMGPOBSA-N 1 1 184.287 -0.125 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@H+](C)C1 307643859 346164628 /nfs/dbraw/zinc/16/46/28/346164628.db2.gz MHSXPEYLFGLWRR-ZETCQYMHSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@H+](C)C1 307643857 346164805 /nfs/dbraw/zinc/16/48/05/346164805.db2.gz MHSXPEYLFGLWRR-SSDOTTSWSA-N 1 1 152.197 -0.560 10 30 ABEEMO C[C@H](CC#N)[N@@H+]1CC[C@@](O)(C(N)=O)C1 307668696 346173694 /nfs/dbraw/zinc/17/36/94/346173694.db2.gz QTKIZGDJJHKMBP-APPZFPTMSA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@H](CC#N)[N@H+]1CC[C@@](O)(C(N)=O)C1 307668696 346173695 /nfs/dbraw/zinc/17/36/95/346173695.db2.gz QTKIZGDJJHKMBP-APPZFPTMSA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@@H](CC#N)[N@@H+]1CC[C@@](O)(C(N)=O)C1 307668698 346173914 /nfs/dbraw/zinc/17/39/14/346173914.db2.gz QTKIZGDJJHKMBP-CBAPKCEASA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@@H](CC#N)[N@H+]1CC[C@@](O)(C(N)=O)C1 307668698 346173918 /nfs/dbraw/zinc/17/39/18/346173918.db2.gz QTKIZGDJJHKMBP-CBAPKCEASA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@@H](CC#N)[N@@H+]1CC[C@](O)(C(N)=O)C1 307668699 346174030 /nfs/dbraw/zinc/17/40/30/346174030.db2.gz QTKIZGDJJHKMBP-IONNQARKSA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@@H](CC#N)[N@H+]1CC[C@](O)(C(N)=O)C1 307668699 346174032 /nfs/dbraw/zinc/17/40/32/346174032.db2.gz QTKIZGDJJHKMBP-IONNQARKSA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@H](CC#N)[N@@H+]1CC[C@](O)(C(N)=O)C1 307668700 346174076 /nfs/dbraw/zinc/17/40/76/346174076.db2.gz QTKIZGDJJHKMBP-VXNVDRBHSA-N 1 1 197.238 -0.789 10 30 ABEEMO C[C@H](CC#N)[N@H+]1CC[C@](O)(C(N)=O)C1 307668700 346174078 /nfs/dbraw/zinc/17/40/78/346174078.db2.gz QTKIZGDJJHKMBP-VXNVDRBHSA-N 1 1 197.238 -0.789 10 30 ABEEMO N/C(NCCF)=[NH+]\O 307674302 346176258 /nfs/dbraw/zinc/17/62/58/346176258.db2.gz DOQTWPFIQBVMOE-UHFFFAOYSA-N 1 1 121.115 -0.751 10 30 ABEEMO C[C@H]1C[C@@H](O)C[N@@H+](CC=O)C1 307690207 346185661 /nfs/dbraw/zinc/18/56/61/346185661.db2.gz LXSRPFPDESQUQK-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H]1C[C@H](O)C[N@@H+](CC=O)C1 307690208 346185687 /nfs/dbraw/zinc/18/56/87/346185687.db2.gz LXSRPFPDESQUQK-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO CN1CCC[N@@H+](C)C[C@@H]1C=O 307719546 346201396 /nfs/dbraw/zinc/20/13/96/346201396.db2.gz NDELFYHAQIWJDG-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN1CCC[N@@H+](C)C[C@H]1C=O 307719547 346201549 /nfs/dbraw/zinc/20/15/49/346201549.db2.gz NDELFYHAQIWJDG-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO CC[N@H+]1CC[C@@H](N/C(N)=[NH+]/O)C1 307730956 346208098 /nfs/dbraw/zinc/20/80/98/346208098.db2.gz IXGCJMQGYNCILN-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO CC[N@@H+]1CC[C@@H](N/C(N)=N/O)C1 307730956 346208101 /nfs/dbraw/zinc/20/81/01/346208101.db2.gz IXGCJMQGYNCILN-ZCFIWIBFSA-N 1 1 172.232 -0.626 10 30 ABEEMO CC[N@H+]1CC[C@H](N/C(N)=[NH+]/O)C1 307730955 346208168 /nfs/dbraw/zinc/20/81/68/346208168.db2.gz IXGCJMQGYNCILN-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO CC[N@@H+]1CC[C@H](N/C(N)=N/O)C1 307730955 346208171 /nfs/dbraw/zinc/20/81/71/346208171.db2.gz IXGCJMQGYNCILN-LURJTMIESA-N 1 1 172.232 -0.626 10 30 ABEEMO C[C@]1(CO)CC[N@H+](CC=O)C1 307755962 346224272 /nfs/dbraw/zinc/22/42/72/346224272.db2.gz GAVXXYRXRKAZBC-QMMMGPOBSA-N 1 1 157.213 -0.110 10 30 ABEEMO C[C@]1(CO)CC[N@@H+](CC=O)C1 307755962 346224273 /nfs/dbraw/zinc/22/42/73/346224273.db2.gz GAVXXYRXRKAZBC-QMMMGPOBSA-N 1 1 157.213 -0.110 10 30 ABEEMO C[C@@]1(CO)CC[N@H+](CC=O)C1 307755959 346224333 /nfs/dbraw/zinc/22/43/33/346224333.db2.gz GAVXXYRXRKAZBC-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO C[C@@]1(CO)CC[N@@H+](CC=O)C1 307755959 346224334 /nfs/dbraw/zinc/22/43/34/346224334.db2.gz GAVXXYRXRKAZBC-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO C=CC[N@@H+](CCOC)CC(N)=O 307968033 346243779 /nfs/dbraw/zinc/24/37/79/346243779.db2.gz DOCRYWHLZXZNEB-UHFFFAOYSA-N 1 1 172.228 -0.394 10 30 ABEEMO C=CC[N@H+](CCOC)CC(N)=O 307968033 346243782 /nfs/dbraw/zinc/24/37/82/346243782.db2.gz DOCRYWHLZXZNEB-UHFFFAOYSA-N 1 1 172.228 -0.394 10 30 ABEEMO C=CC[N@@H+](C)CC(=O)NC(N)=O 308097096 346255711 /nfs/dbraw/zinc/25/57/11/346255711.db2.gz DMPPKKMWTPRKKL-UHFFFAOYSA-N 1 1 171.200 -0.701 10 30 ABEEMO C=CC[N@H+](C)CC(=O)NC(N)=O 308097096 346255715 /nfs/dbraw/zinc/25/57/15/346255715.db2.gz DMPPKKMWTPRKKL-UHFFFAOYSA-N 1 1 171.200 -0.701 10 30 ABEEMO C[C@@H]1CC(=NNCC(N)=O)C[N@@H+]1C 308353391 346291568 /nfs/dbraw/zinc/29/15/68/346291568.db2.gz ZPZFMSGBUCPYFI-ZCFIWIBFSA-N 1 1 184.243 -0.859 10 30 ABEEMO C[C@@H]1CC(=NNCC(N)=O)C[N@H+]1C 308353391 346291572 /nfs/dbraw/zinc/29/15/72/346291572.db2.gz ZPZFMSGBUCPYFI-ZCFIWIBFSA-N 1 1 184.243 -0.859 10 30 ABEEMO C[C@H]1CC(=NNCC(N)=O)C[N@@H+]1C 308353390 346291848 /nfs/dbraw/zinc/29/18/48/346291848.db2.gz ZPZFMSGBUCPYFI-LURJTMIESA-N 1 1 184.243 -0.859 10 30 ABEEMO C[C@H]1CC(=NNCC(N)=O)C[N@H+]1C 308353390 346291849 /nfs/dbraw/zinc/29/18/49/346291849.db2.gz ZPZFMSGBUCPYFI-LURJTMIESA-N 1 1 184.243 -0.859 10 30 ABEEMO C[N@H+](CC(=O)NCC#N)CC1CC1 308405016 346298888 /nfs/dbraw/zinc/29/88/88/346298888.db2.gz JFPUVJDGBRQHKW-UHFFFAOYSA-N 1 1 181.239 -0.032 10 30 ABEEMO C=CCC[N@H+](C)CC(=O)NC(N)=O 308443507 346304004 /nfs/dbraw/zinc/30/40/04/346304004.db2.gz ADQBSJLDHTWIOS-UHFFFAOYSA-N 1 1 185.227 -0.311 10 30 ABEEMO CC[N@@H+]1CCC(=NNC(N)=S)C1 393391054 346577687 /nfs/dbraw/zinc/57/76/87/346577687.db2.gz SIDRSUIVYZUQIS-UHFFFAOYSA-N 1 1 186.284 -0.099 10 30 ABEEMO CC[N@H+]1CCC(=NNC(N)=S)C1 393391054 346577688 /nfs/dbraw/zinc/57/76/88/346577688.db2.gz SIDRSUIVYZUQIS-UHFFFAOYSA-N 1 1 186.284 -0.099 10 30 ABEEMO CC(C)(C#N)CN1CC[NH2+]CC1=O 405128246 346658309 /nfs/dbraw/zinc/65/83/09/346658309.db2.gz LZFVDIOFGDCGSU-UHFFFAOYSA-N 1 1 181.239 -0.032 10 30 ABEEMO N#CCCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405323546 346664301 /nfs/dbraw/zinc/66/43/01/346664301.db2.gz VYCLCMLRBIVHQT-VHSXEESVSA-N 1 1 195.266 -0.349 10 30 ABEEMO N#CCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405361915 346664942 /nfs/dbraw/zinc/66/49/42/346664942.db2.gz UPTSCQDYNTUWNR-DTWKUNHWSA-N 1 1 181.239 -0.739 10 30 ABEEMO CN1CCC(C#N)(N2CC([NH3+])C2)CC1 409440473 346704995 /nfs/dbraw/zinc/70/49/95/346704995.db2.gz LGJVMRBUHVFWDM-UHFFFAOYSA-N 1 1 194.282 -0.383 10 30 ABEEMO C#CCC(F)(CN)C[NH3+] 585142252 346753660 /nfs/dbraw/zinc/75/36/60/346753660.db2.gz RXBFHNVJNVQOTE-UHFFFAOYSA-N 1 1 130.166 -0.365 10 30 ABEEMO NCc1ncc(C#CC[NH3+])cn1 585144764 346758867 /nfs/dbraw/zinc/75/88/67/346758867.db2.gz CQXVSCRJYFVIPH-UHFFFAOYSA-N 1 1 162.196 -0.755 10 30 ABEEMO CC#CC[N@H+](C)C[C@@](C)(O)C(=O)OC 590209327 346779218 /nfs/dbraw/zinc/77/92/18/346779218.db2.gz HGQYAYWEHXMPPL-SNVBAGLBSA-N 1 1 199.250 -0.135 10 30 ABEEMO CC#CC[N@H+](C)C[C@](C)(O)C(=O)OC 590209325 346779431 /nfs/dbraw/zinc/77/94/31/346779431.db2.gz HGQYAYWEHXMPPL-JTQLQIEISA-N 1 1 199.250 -0.135 10 30 ABEEMO C=CCOCC(=O)N1CC[NH+](C)CC1 591102471 346803599 /nfs/dbraw/zinc/80/35/99/346803599.db2.gz BVETXLBZLFOARH-UHFFFAOYSA-N 1 1 198.266 -0.037 10 30 ABEEMO CC(C)[N@@H+](C)CC(=O)N[C@@H](C#N)CO 597744576 346892194 /nfs/dbraw/zinc/89/21/94/346892194.db2.gz VOJCPBBEHUOTGZ-QMMMGPOBSA-N 1 1 199.254 -0.673 10 30 ABEEMO CC(C)[N@@H+](C)CC(=O)N[C@H](C#N)CO 597744574 346892259 /nfs/dbraw/zinc/89/22/59/346892259.db2.gz VOJCPBBEHUOTGZ-MRVPVSSYSA-N 1 1 199.254 -0.673 10 30 ABEEMO CCC[N@@H+](C)CC(=O)N[C@H](C#N)CO 597748107 346892809 /nfs/dbraw/zinc/89/28/09/346892809.db2.gz VSDHVKBSZZLQSJ-MRVPVSSYSA-N 1 1 199.254 -0.671 10 30 ABEEMO CCC[N@@H+](C)CC(=O)N[C@@H](C#N)CO 597748108 346892908 /nfs/dbraw/zinc/89/29/08/346892908.db2.gz VSDHVKBSZZLQSJ-QMMMGPOBSA-N 1 1 199.254 -0.671 10 30 ABEEMO N#CCCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 610604442 347027107 /nfs/dbraw/zinc/02/71/07/347027107.db2.gz SHBAVDGHFDFDFB-DTORHVGOSA-N 1 1 184.239 -0.282 10 30 ABEEMO C=CC[NH+](CC=C)CC(=O)NC(N)=O 610656332 347028150 /nfs/dbraw/zinc/02/81/50/347028150.db2.gz NRHGWFFUHBLLLN-UHFFFAOYSA-N 1 1 197.238 -0.145 10 30 ABEEMO C=CC[N@@H+](CC(=O)NC(N)=O)C1CC1 611324431 347037728 /nfs/dbraw/zinc/03/77/28/347037728.db2.gz MOHFANCNTPDECO-UHFFFAOYSA-N 1 1 197.238 -0.168 10 30 ABEEMO C=CC[N@H+](CC(=O)NC(N)=O)C1CC1 611324431 347037735 /nfs/dbraw/zinc/03/77/35/347037735.db2.gz MOHFANCNTPDECO-UHFFFAOYSA-N 1 1 197.238 -0.168 10 30 ABEEMO C=CC[NH+]1CCN(CC(=O)OC)CC1 614696530 347073074 /nfs/dbraw/zinc/07/30/74/347073074.db2.gz FSCPVPVWDUMXFQ-UHFFFAOYSA-N 1 1 198.266 -0.037 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@H]1CC[N@H+](C)C1 620590493 347215240 /nfs/dbraw/zinc/21/52/40/347215240.db2.gz HIAFZLXQHPGZSK-DTWKUNHWSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@@H]1CC[N@H+](C)C1 620590495 347215259 /nfs/dbraw/zinc/21/52/59/347215259.db2.gz HIAFZLXQHPGZSK-RKDXNWHRSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@@H+]1CCO[C@@H](CC(N)=O)C1 626080716 347297429 /nfs/dbraw/zinc/29/74/29/347297429.db2.gz OGIMQIDUVGJQKW-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CC[N@H+]1CCO[C@@H](CC(N)=O)C1 626080716 347297433 /nfs/dbraw/zinc/29/74/33/347297433.db2.gz OGIMQIDUVGJQKW-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CC[N@@H+]1CCO[C@H](CC(N)=O)C1 626080715 347298028 /nfs/dbraw/zinc/29/80/28/347298028.db2.gz OGIMQIDUVGJQKW-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CC[N@H+]1CCO[C@H](CC(N)=O)C1 626080715 347298029 /nfs/dbraw/zinc/29/80/29/347298029.db2.gz OGIMQIDUVGJQKW-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=C[C@H](O)C(=O)NC[C@@H]1CCC[N@@H+]1C 629451915 347344105 /nfs/dbraw/zinc/34/41/05/347344105.db2.gz IGMZUGFBNPSNIB-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@@H](O)C(=O)NC[C@@H]1CCC[N@@H+]1C 629451900 347344319 /nfs/dbraw/zinc/34/43/19/347344319.db2.gz IGMZUGFBNPSNIB-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CCNC(=O)C[N@@H+]1C[C@@H]2C[C@]2(O)C1 640476828 347551715 /nfs/dbraw/zinc/55/17/15/347551715.db2.gz LIEOHIWEPONMRF-WPRPVWTQSA-N 1 1 196.250 -0.645 10 30 ABEEMO C=CCNC(=O)C[N@@H+]1C[C@H]2C[C@@]2(O)C1 640476821 347552009 /nfs/dbraw/zinc/55/20/09/347552009.db2.gz LIEOHIWEPONMRF-PSASIEDQSA-N 1 1 196.250 -0.645 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1C[C@@H]2C[C@]2(O)C1 640480533 347553300 /nfs/dbraw/zinc/55/33/00/347553300.db2.gz HUKQYWOJPAJYPP-GUBZILKMSA-N 1 1 183.251 -0.010 10 30 ABEEMO C[C@@H]1C[NH+]=C(NCC(N)=O)S1 35294252 351448851 /nfs/dbraw/zinc/44/88/51/351448851.db2.gz PBDUXFICRLOUQZ-SCSAIBSYSA-N 1 1 173.241 -0.447 10 30 ABEEMO C[C@@H]1COCC[N@H+]1CC/C(N)=N/O 35776294 351454381 /nfs/dbraw/zinc/45/43/81/351454381.db2.gz HTFRTHPICAIAIH-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1CC=O 43803510 351534780 /nfs/dbraw/zinc/53/47/80/351534780.db2.gz FUTQEQANUIFULO-SFYZADRCSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1CC=O 43803515 351534853 /nfs/dbraw/zinc/53/48/53/351534853.db2.gz FUTQEQANUIFULO-HTQZYQBOSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[C@@]([NH3+])(C#N)CCn1cnc(C#N)n1 61842685 351584666 /nfs/dbraw/zinc/58/46/66/351584666.db2.gz JBLRGKPDTHDZQK-QMMMGPOBSA-N 1 1 190.210 -0.219 10 30 ABEEMO Cn1ccnc1CN/C(N)=[NH+]/O 70854347 351607736 /nfs/dbraw/zinc/60/77/36/351607736.db2.gz DWLCOLOBODEYJN-UHFFFAOYSA-N 1 1 169.188 -0.786 10 30 ABEEMO C#CC(=O)C[NH3+] 135339473 351739379 /nfs/dbraw/zinc/73/93/79/351739379.db2.gz IWNPGEVALAOONT-UHFFFAOYSA-N 1 1 83.090 -0.853 10 30 ABEEMO CC#CC[NH2+][C@H](C)/C(N)=N/O 167979634 351769053 /nfs/dbraw/zinc/76/90/53/351769053.db2.gz CMXJVEJMRNBJSZ-ZCFIWIBFSA-N 1 1 155.201 -0.266 10 30 ABEEMO CC#CC[NH2+][C@@H](C)/C(N)=N/O 167979541 351769190 /nfs/dbraw/zinc/76/91/90/351769190.db2.gz CMXJVEJMRNBJSZ-LURJTMIESA-N 1 1 155.201 -0.266 10 30 ABEEMO CC#CC[NH2+]C/C(N)=N/O 167978161 351769193 /nfs/dbraw/zinc/76/91/93/351769193.db2.gz XENXBXBETSKIPS-UHFFFAOYSA-N 1 1 141.174 -0.654 10 30 ABEEMO CN(CC=O)[C@@H]1CC[N@@H+](C)C1 258772489 351866277 /nfs/dbraw/zinc/86/62/77/351866277.db2.gz AWDVNOMUYUUQJE-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN(CC=O)[C@H]1CC[N@@H+](C)C1 258772491 351866939 /nfs/dbraw/zinc/86/69/39/351866939.db2.gz AWDVNOMUYUUQJE-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO C=CC[N@@H+]1CC[C@H](C(N)=O)C1 259361915 351873611 /nfs/dbraw/zinc/87/36/11/351873611.db2.gz OZVPZXZWFXFECZ-ZETCQYMHSA-N 1 1 154.213 -0.020 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](C(N)=O)C1 259361914 351873928 /nfs/dbraw/zinc/87/39/28/351873928.db2.gz OZVPZXZWFXFECZ-SSDOTTSWSA-N 1 1 154.213 -0.020 10 30 ABEEMO C[N@H+]1CCC[C@H](C(=O)NCC#N)C1 260002318 351882520 /nfs/dbraw/zinc/88/25/20/351882520.db2.gz NMOURXXMNSVERS-QMMMGPOBSA-N 1 1 181.239 -0.032 10 30 ABEEMO C[N@H+]1CCC[C@@H](C(=O)NCC#N)C1 260002313 351882780 /nfs/dbraw/zinc/88/27/80/351882780.db2.gz NMOURXXMNSVERS-MRVPVSSYSA-N 1 1 181.239 -0.032 10 30 ABEEMO CN1CC([NH2+]CCC#N)C1 260057178 351882908 /nfs/dbraw/zinc/88/29/08/351882908.db2.gz LNNKYOTZLOZTDI-UHFFFAOYSA-N 1 1 139.202 -0.196 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1CC[C@H](N)C#N 261062254 351888764 /nfs/dbraw/zinc/88/87/64/351888764.db2.gz MXGYMMJPURKERA-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1CC[C@H](N)C#N 261062252 351888802 /nfs/dbraw/zinc/88/88/02/351888802.db2.gz MXGYMMJPURKERA-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1C[C@H](N)C#N 261096478 351888885 /nfs/dbraw/zinc/88/88/85/351888885.db2.gz WZLLDGKKOQOTDG-DTWKUNHWSA-N 1 1 182.271 -0.527 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1C[C@H](N)C#N 261096481 351888949 /nfs/dbraw/zinc/88/89/49/351888949.db2.gz WZLLDGKKOQOTDG-RKDXNWHRSA-N 1 1 182.271 -0.527 10 30 ABEEMO C=CC[N@@H+]1C[C@H](O)C[C@@H]1CO 306201037 351906563 /nfs/dbraw/zinc/90/65/63/351906563.db2.gz NOWYDVWPWRPSKN-HTQZYQBOSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1CO 306201042 351906574 /nfs/dbraw/zinc/90/65/74/351906574.db2.gz NOWYDVWPWRPSKN-SFYZADRCSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=CCNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 306217565 351908783 /nfs/dbraw/zinc/90/87/83/351908783.db2.gz DKLVDZFMGCEMJI-SFYZADRCSA-N 1 1 184.239 -0.335 10 30 ABEEMO CC#CC[N@H+]1C[C@H](O)C[C@@H]1CO 306236546 351911323 /nfs/dbraw/zinc/91/13/23/351911323.db2.gz HPDMHJYIHBHFDG-RKDXNWHRSA-N 1 1 169.224 -0.563 10 30 ABEEMO CC#CC[N@H+]1CCC[C@](O)(C(N)=O)C1 306239033 351911816 /nfs/dbraw/zinc/91/18/16/351911816.db2.gz JIMIAOQNYOCPMG-SNVBAGLBSA-N 1 1 196.250 -0.678 10 30 ABEEMO CC#CC[N@H+]1CCC[C@@](O)(C(N)=O)C1 306239032 351911843 /nfs/dbraw/zinc/91/18/43/351911843.db2.gz JIMIAOQNYOCPMG-JTQLQIEISA-N 1 1 196.250 -0.678 10 30 ABEEMO CC#CC[N@H+]1CC[C@H](NC(N)=O)C1 306447177 351931083 /nfs/dbraw/zinc/93/10/83/351931083.db2.gz VNGKNDWZSFITNY-QMMMGPOBSA-N 1 1 181.239 -0.248 10 30 ABEEMO CC#CC[N@H+]1CC[C@@H](NC(N)=O)C1 306447176 351931297 /nfs/dbraw/zinc/93/12/97/351931297.db2.gz VNGKNDWZSFITNY-MRVPVSSYSA-N 1 1 181.239 -0.248 10 30 ABEEMO C=C(C)C[N@H+]1C[C@H](O)C[C@@H]1CO 306535813 351942735 /nfs/dbraw/zinc/94/27/35/351942735.db2.gz GQKXFTJBIXKGFI-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)C[N@H+]1C[C@H](O)C[C@H]1CO 306535812 351942777 /nfs/dbraw/zinc/94/27/77/351942777.db2.gz GQKXFTJBIXKGFI-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H]1CO 306535811 351942828 /nfs/dbraw/zinc/94/28/28/351942828.db2.gz GQKXFTJBIXKGFI-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)C[N@H+]1CCC[C@@](O)(C(N)=O)C1 306706551 351957557 /nfs/dbraw/zinc/95/75/57/351957557.db2.gz LSCXPHVJCTUSIR-JTQLQIEISA-N 1 1 198.266 -0.125 10 30 ABEEMO C=C(C)C[N@H+]1CCC[C@](O)(C(N)=O)C1 306706553 351957635 /nfs/dbraw/zinc/95/76/35/351957635.db2.gz LSCXPHVJCTUSIR-SNVBAGLBSA-N 1 1 198.266 -0.125 10 30 ABEEMO CC#CC[N@H+](C)[C@@H]1CCNC1=O 306785408 351965097 /nfs/dbraw/zinc/96/50/97/351965097.db2.gz JGLVRKIIJPZZAL-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO CC#CC[N@@H+](C)[C@@H]1CCNC1=O 306785408 351965100 /nfs/dbraw/zinc/96/51/00/351965100.db2.gz JGLVRKIIJPZZAL-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO CC#CC[N@H+](C)[C@H]1CCNC1=O 306785409 351965111 /nfs/dbraw/zinc/96/51/11/351965111.db2.gz JGLVRKIIJPZZAL-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO CC#CC[N@@H+](C)[C@H]1CCNC1=O 306785409 351965113 /nfs/dbraw/zinc/96/51/13/351965113.db2.gz JGLVRKIIJPZZAL-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO CC#CC[N@H+]1CCOC[C@H](O)C1 306849045 351968630 /nfs/dbraw/zinc/96/86/30/351968630.db2.gz MMWPJFWAPVNLPG-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO CC#CC[N@H+]1CCOC[C@@H](O)C1 306849046 351968761 /nfs/dbraw/zinc/96/87/61/351968761.db2.gz MMWPJFWAPVNLPG-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO Cc1ocnc1CN/C(N)=[NH+]/O 306908106 351973695 /nfs/dbraw/zinc/97/36/95/351973695.db2.gz NUBLKZLENGDKFC-UHFFFAOYSA-N 1 1 170.172 -0.223 10 30 ABEEMO C=CC[N@@H+]1CCO[C@@H](C(N)=O)C1 307002935 351980166 /nfs/dbraw/zinc/98/01/66/351980166.db2.gz CVBLFVNFPSYAFX-SSDOTTSWSA-N 1 1 170.212 -0.642 10 30 ABEEMO C=CC[N@H+]1CCO[C@@H](C(N)=O)C1 307002935 351980168 /nfs/dbraw/zinc/98/01/68/351980168.db2.gz CVBLFVNFPSYAFX-SSDOTTSWSA-N 1 1 170.212 -0.642 10 30 ABEEMO CC#CC[N@H+]1CCC[C@](O)(CO)C1 307024182 351981781 /nfs/dbraw/zinc/98/17/81/351981781.db2.gz IEGAHTQYXNGJIJ-SNVBAGLBSA-N 1 1 183.251 -0.171 10 30 ABEEMO CC#CC[N@H+]1CCC[C@@](O)(CO)C1 307024181 351981848 /nfs/dbraw/zinc/98/18/48/351981848.db2.gz IEGAHTQYXNGJIJ-JTQLQIEISA-N 1 1 183.251 -0.171 10 30 ABEEMO C=CC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 307386267 352009221 /nfs/dbraw/zinc/00/92/21/352009221.db2.gz AJGWAIJQAMHVES-VIFPVBQESA-N 1 1 184.239 -0.515 10 30 ABEEMO C=CC[N@@H+]1CCC[C@](O)(C(N)=O)C1 307386266 352009263 /nfs/dbraw/zinc/00/92/63/352009263.db2.gz AJGWAIJQAMHVES-SECBINFHSA-N 1 1 184.239 -0.515 10 30 ABEEMO CC#CC[NH+]1CC(C(=O)NC)C1 307534885 352020631 /nfs/dbraw/zinc/02/06/31/352020631.db2.gz HUHGAULOAYHIOS-UHFFFAOYSA-N 1 1 166.224 -0.313 10 30 ABEEMO CC#CC[N@H+]1CCNC(=O)CC1 335916987 352119000 /nfs/dbraw/zinc/11/90/00/352119000.db2.gz IEUDISCUGOBKSK-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO CC#CC[N@@H+]1CCNC(=O)CC1 335916987 352118998 /nfs/dbraw/zinc/11/89/98/352118998.db2.gz IEUDISCUGOBKSK-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO C=C1CC[NH+](CC(=O)NC(N)=O)CC1 335953007 352120012 /nfs/dbraw/zinc/12/00/12/352120012.db2.gz YZPPJJOCEYTSEU-UHFFFAOYSA-N 1 1 197.238 -0.167 10 30 ABEEMO CC#CCC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 528635218 352181085 /nfs/dbraw/zinc/18/10/85/352181085.db2.gz PAIOHVFSIJDNBU-BDAKNGLRSA-N 1 1 196.250 -0.680 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1CC[N@H+](C)C1 575450497 352209650 /nfs/dbraw/zinc/20/96/50/352209650.db2.gz LGRINLUZKVYUGL-HTQZYQBOSA-N 1 1 155.245 -0.044 10 30 ABEEMO C=C[C@@H](NN)[C@H]1CC[N@H+](C)C1 575450498 352209656 /nfs/dbraw/zinc/20/96/56/352209656.db2.gz LGRINLUZKVYUGL-JGVFFNPUSA-N 1 1 155.245 -0.044 10 30 ABEEMO C=C[C@H](NN)[C@@H]1CC[N@H+](C)C1 575450499 352209911 /nfs/dbraw/zinc/20/99/11/352209911.db2.gz LGRINLUZKVYUGL-SFYZADRCSA-N 1 1 155.245 -0.044 10 30 ABEEMO C=C[C@H](NN)[C@H]1CC[N@H+](C)C1 575450500 352210011 /nfs/dbraw/zinc/21/00/11/352210011.db2.gz LGRINLUZKVYUGL-YUMQZZPRSA-N 1 1 155.245 -0.044 10 30 ABEEMO C[C@](N)(C#N)[C@H]1C[NH2+]CCO1 575451901 352216156 /nfs/dbraw/zinc/21/61/56/352216156.db2.gz UMARBHLQIGEFKK-RQJHMYQMSA-N 1 1 155.201 -0.784 10 30 ABEEMO C[C@@](N)(C#N)[C@@H]1C[NH2+]CCO1 575451899 352216371 /nfs/dbraw/zinc/21/63/71/352216371.db2.gz UMARBHLQIGEFKK-NKWVEPMBSA-N 1 1 155.201 -0.784 10 30 ABEEMO C[C@](N)(C#N)[C@@H]1C[NH2+]CCO1 575451898 352216380 /nfs/dbraw/zinc/21/63/80/352216380.db2.gz UMARBHLQIGEFKK-BQBZGAKWSA-N 1 1 155.201 -0.784 10 30 ABEEMO C[C@@](N)(C#N)[C@H]1C[NH2+]CCO1 575451900 352216498 /nfs/dbraw/zinc/21/64/98/352216498.db2.gz UMARBHLQIGEFKK-RNFRBKRXSA-N 1 1 155.201 -0.784 10 30 ABEEMO [NH3+]Cc1nc(CS)no1 575453700 352221213 /nfs/dbraw/zinc/22/12/13/352221213.db2.gz UITUYXLRXLMHOR-UHFFFAOYSA-N 1 1 145.187 -0.042 10 30 ABEEMO O=CC[N@H+]1CC2CC1(CO)C2 575456343 352230004 /nfs/dbraw/zinc/23/00/04/352230004.db2.gz JUSGRBAICLGVRV-UHFFFAOYSA-N 1 1 155.197 -0.358 10 30 ABEEMO O=CC[N@@H+]1CC2CC1(CO)C2 575456343 352230007 /nfs/dbraw/zinc/23/00/07/352230007.db2.gz JUSGRBAICLGVRV-UHFFFAOYSA-N 1 1 155.197 -0.358 10 30 ABEEMO C#C[C@@H](NN)[C@H]1CCCC[N@@H+]1C 575459385 352240514 /nfs/dbraw/zinc/24/05/14/352240514.db2.gz XUJUPYDQMABTOK-RKDXNWHRSA-N 1 1 167.256 -0.064 10 30 ABEEMO C#C[C@H](NN)[C@H]1CCCC[N@@H+]1C 575459383 352240553 /nfs/dbraw/zinc/24/05/53/352240553.db2.gz XUJUPYDQMABTOK-DTWKUNHWSA-N 1 1 167.256 -0.064 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1CCCC[N@@H+]1C 575459380 352240742 /nfs/dbraw/zinc/24/07/42/352240742.db2.gz XUJUPYDQMABTOK-BDAKNGLRSA-N 1 1 167.256 -0.064 10 30 ABEEMO C#C[C@H](NN)[C@@H]1CCCC[N@@H+]1C 575459384 352240823 /nfs/dbraw/zinc/24/08/23/352240823.db2.gz XUJUPYDQMABTOK-IUCAKERBSA-N 1 1 167.256 -0.064 10 30 ABEEMO C=CC(=O)C(=N)C[NH+](C)C 575462042 352250079 /nfs/dbraw/zinc/25/00/79/352250079.db2.gz WEHYRTYRTPZZCD-LURJTMIESA-N 1 1 140.186 -0.922 10 30 ABEEMO C=CC(=O)C(=N)C[NH+](C)C 575462052 352250275 /nfs/dbraw/zinc/25/02/75/352250275.db2.gz WEHYRTYRTPZZCD-ZCFIWIBFSA-N 1 1 140.186 -0.922 10 30 ABEEMO N#CC1(CN2CC[NH2+]CC2=O)CC1 575463922 352256767 /nfs/dbraw/zinc/25/67/67/352256767.db2.gz MQPKXELKVYRYSH-UHFFFAOYSA-N 1 1 179.223 -0.278 10 30 ABEEMO OC[C@@H]1C[C@H](O)C[N@H+]1CCS 575469900 352280726 /nfs/dbraw/zinc/28/07/26/352280726.db2.gz IGTRUUBWHYPJAV-BQBZGAKWSA-N 1 1 177.269 -0.656 10 30 ABEEMO OC[C@@H]1C[C@@H](O)C[N@H+]1CCS 575469901 352280753 /nfs/dbraw/zinc/28/07/53/352280753.db2.gz IGTRUUBWHYPJAV-NKWVEPMBSA-N 1 1 177.269 -0.656 10 30 ABEEMO OC[C@H]1C[C@@H](O)C[N@H+]1CCS 575469902 352281069 /nfs/dbraw/zinc/28/10/69/352281069.db2.gz IGTRUUBWHYPJAV-RNFRBKRXSA-N 1 1 177.269 -0.656 10 30 ABEEMO OC[C@H]1C[C@H](O)C[N@H+]1CCS 575469903 352281175 /nfs/dbraw/zinc/28/11/75/352281175.db2.gz IGTRUUBWHYPJAV-RQJHMYQMSA-N 1 1 177.269 -0.656 10 30 ABEEMO Cn1cc(C#N)c(C[NH3+])n1 575483802 352323581 /nfs/dbraw/zinc/32/35/81/352323581.db2.gz RERVXPMNBIKMSG-UHFFFAOYSA-N 1 1 136.158 -0.250 10 30 ABEEMO C/[NH+]=C(/NN)[C@H]1CCCS1(=O)=O 575492818 352369619 /nfs/dbraw/zinc/36/96/19/352369619.db2.gz MDKQYXROLAWRKR-RXMQYKEDSA-N 1 1 191.256 -0.945 10 30 ABEEMO C/[NH+]=C(/NN)[C@@H]1CCCS1(=O)=O 575492822 352369808 /nfs/dbraw/zinc/36/98/08/352369808.db2.gz MDKQYXROLAWRKR-YFKPBYRVSA-N 1 1 191.256 -0.945 10 30 ABEEMO C=C1CN(C(=O)[C@@H]2COCC[NH2+]2)C1 575503563 352423950 /nfs/dbraw/zinc/42/39/50/352423950.db2.gz VGYJEAUNYMUHJQ-QMMMGPOBSA-N 1 1 182.223 -0.627 10 30 ABEEMO C=C1CN(C(=O)[C@H]2COCC[NH2+]2)C1 575503562 352424132 /nfs/dbraw/zinc/42/41/32/352424132.db2.gz VGYJEAUNYMUHJQ-MRVPVSSYSA-N 1 1 182.223 -0.627 10 30 ABEEMO CNC(=[NH+]N)c1c(Cl)cnn1C 575506098 352433877 /nfs/dbraw/zinc/43/38/77/352433877.db2.gz CVDQKZNJBPEUSP-UHFFFAOYSA-N 1 1 187.634 -0.087 10 30 ABEEMO C[C@@H](C=O)[N@H+]1CC[C@H](CO)C1 575507482 352441491 /nfs/dbraw/zinc/44/14/91/352441491.db2.gz FXVVVSTZQAJBRD-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H](C=O)[N@H+]1CC[C@@H](CO)C1 575507474 352441539 /nfs/dbraw/zinc/44/15/39/352441539.db2.gz FXVVVSTZQAJBRD-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H](C=O)[N@H+]1CC[C@@H](CO)C1 575507477 352441609 /nfs/dbraw/zinc/44/16/09/352441609.db2.gz FXVVVSTZQAJBRD-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H](C=O)[N@H+]1CC[C@H](CO)C1 575507478 352441728 /nfs/dbraw/zinc/44/17/28/352441728.db2.gz FXVVVSTZQAJBRD-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@H](C=O)[N@H+]1CCC(=O)N(C)CC1 575510148 352457946 /nfs/dbraw/zinc/45/79/46/352457946.db2.gz WULUMLBXFDSYRK-MRVPVSSYSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@H](C=O)[N@@H+]1CCC(=O)N(C)CC1 575510148 352457949 /nfs/dbraw/zinc/45/79/49/352457949.db2.gz WULUMLBXFDSYRK-MRVPVSSYSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@@H](C=O)[N@H+]1CCC(=O)N(C)CC1 575510149 352458879 /nfs/dbraw/zinc/45/88/79/352458879.db2.gz WULUMLBXFDSYRK-QMMMGPOBSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@@H](C=O)[N@@H+]1CCC(=O)N(C)CC1 575510149 352458882 /nfs/dbraw/zinc/45/88/82/352458882.db2.gz WULUMLBXFDSYRK-QMMMGPOBSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@@H](C=O)[N@H+]1CC[C@@H](O)C1 575510301 352459475 /nfs/dbraw/zinc/45/94/75/352459475.db2.gz ZSAQKTRZDUKGIO-NKWVEPMBSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@H](C=O)[N@H+]1CC[C@@H](O)C1 575510302 352459509 /nfs/dbraw/zinc/45/95/09/352459509.db2.gz ZSAQKTRZDUKGIO-RNFRBKRXSA-N 1 1 143.186 -0.360 10 30 ABEEMO C[C@@H](C=O)[N@H+]1C[C@@H](C)[C@@H](O)C1 575510632 352461401 /nfs/dbraw/zinc/46/14/01/352461401.db2.gz IBFDZEKGNCIJQP-CSMHCCOUSA-N 1 1 157.213 -0.114 10 30 ABEEMO C[C@@H](C=O)[N@@H+]1C[C@@H](O)[C@H](C)C1 575510633 352461481 /nfs/dbraw/zinc/46/14/81/352461481.db2.gz IBFDZEKGNCIJQP-GJMOJQLCSA-N 1 1 157.213 -0.114 10 30 ABEEMO C[C@@H]1C[N@H+]([C@H](C)C=O)C[C@@H]1O 575510634 352461488 /nfs/dbraw/zinc/46/14/88/352461488.db2.gz IBFDZEKGNCIJQP-PRJMDXOYSA-N 1 1 157.213 -0.114 10 30 ABEEMO C#CC(=O)NCc1c[nH+]c(C)n1C 575510621 352461552 /nfs/dbraw/zinc/46/15/52/352461552.db2.gz HRGCBCIHTDCEIQ-UHFFFAOYSA-N 1 1 177.207 -0.022 10 30 ABEEMO CN[C@](C)(C#N)[C@H]1C[NH2+]CCO1 575516823 352495039 /nfs/dbraw/zinc/49/50/39/352495039.db2.gz DKIVCNQHZZPFPC-HTQZYQBOSA-N 1 1 169.228 -0.524 10 30 ABEEMO CN[C@@](C)(C#N)[C@@H]1C[NH2+]CCO1 575516826 352494461 /nfs/dbraw/zinc/49/44/61/352494461.db2.gz DKIVCNQHZZPFPC-YUMQZZPRSA-N 1 1 169.228 -0.524 10 30 ABEEMO CN[C@](C)(C#N)[C@@H]1C[NH2+]CCO1 575516824 352494602 /nfs/dbraw/zinc/49/46/02/352494602.db2.gz DKIVCNQHZZPFPC-JGVFFNPUSA-N 1 1 169.228 -0.524 10 30 ABEEMO CN[C@@](C)(C#N)[C@H]1C[NH2+]CCO1 575516825 352495036 /nfs/dbraw/zinc/49/50/36/352495036.db2.gz DKIVCNQHZZPFPC-SFYZADRCSA-N 1 1 169.228 -0.524 10 30 ABEEMO C#CC(=O)NC1C[NH+](C(C)C)C1 575518887 352504841 /nfs/dbraw/zinc/50/48/41/352504841.db2.gz BDLBCFGQGQXCDA-UHFFFAOYSA-N 1 1 166.224 -0.172 10 30 ABEEMO CN(C)[C@](C)(C#N)[C@H]1C[NH2+]CCO1 575519384 352507192 /nfs/dbraw/zinc/50/71/92/352507192.db2.gz IWILUXJFBIIXJU-RKDXNWHRSA-N 1 1 183.255 -0.181 10 30 ABEEMO CN(C)[C@](C)(C#N)[C@@H]1C[NH2+]CCO1 575519381 352507212 /nfs/dbraw/zinc/50/72/12/352507212.db2.gz IWILUXJFBIIXJU-DTWKUNHWSA-N 1 1 183.255 -0.181 10 30 ABEEMO CN(C)[C@@](C)(C#N)[C@H]1C[NH2+]CCO1 575519380 352507310 /nfs/dbraw/zinc/50/73/10/352507310.db2.gz IWILUXJFBIIXJU-BDAKNGLRSA-N 1 1 183.255 -0.181 10 30 ABEEMO CN(C)[C@@](C)(C#N)[C@@H]1C[NH2+]CCO1 575519383 352507369 /nfs/dbraw/zinc/50/73/69/352507369.db2.gz IWILUXJFBIIXJU-IUCAKERBSA-N 1 1 183.255 -0.181 10 30 ABEEMO C=C(C)[C@H]([NH3+])c1nnn(C)n1 575519530 352507522 /nfs/dbraw/zinc/50/75/22/352507522.db2.gz LXPXFQSRZFBJHG-YFKPBYRVSA-N 1 1 153.189 -0.214 10 30 ABEEMO C=C(C)[C@@H]([NH3+])c1nnn(C)n1 575519529 352507754 /nfs/dbraw/zinc/50/77/54/352507754.db2.gz LXPXFQSRZFBJHG-RXMQYKEDSA-N 1 1 153.189 -0.214 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@H+](CC)C1 575519578 352508541 /nfs/dbraw/zinc/50/85/41/352508541.db2.gz MXGZBAROKOATAD-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@H+](CC)C1 575519577 352508583 /nfs/dbraw/zinc/50/85/83/352508583.db2.gz MXGZBAROKOATAD-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO CC#CC[C@@H]([NH3+])c1nnn(C)n1 575519710 352509114 /nfs/dbraw/zinc/50/91/14/352509114.db2.gz RZWFHAFDTSLVAR-ZCFIWIBFSA-N 1 1 165.200 -0.377 10 30 ABEEMO CC#CC[C@H]([NH3+])c1nnn(C)n1 575519709 352509143 /nfs/dbraw/zinc/50/91/43/352509143.db2.gz RZWFHAFDTSLVAR-LURJTMIESA-N 1 1 165.200 -0.377 10 30 ABEEMO C=C[C@@H]([NH3+])c1nnn(C)n1 575519899 352509787 /nfs/dbraw/zinc/50/97/87/352509787.db2.gz ZDYIDARSKBPNMB-SCSAIBSYSA-N 1 1 139.162 -0.604 10 30 ABEEMO C=C[C@H]([NH3+])c1nnn(C)n1 575519898 352509849 /nfs/dbraw/zinc/50/98/49/352509849.db2.gz ZDYIDARSKBPNMB-BYPYZUCNSA-N 1 1 139.162 -0.604 10 30 ABEEMO C#CC[C@H]([NH3+])c1nnn(C)n1 575519837 352509967 /nfs/dbraw/zinc/50/99/67/352509967.db2.gz XDFKGDWIEHCRQO-YFKPBYRVSA-N 1 1 151.173 -0.767 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nnn(C)n1 575519836 352509971 /nfs/dbraw/zinc/50/99/71/352509971.db2.gz XDFKGDWIEHCRQO-RXMQYKEDSA-N 1 1 151.173 -0.767 10 30 ABEEMO C#C[C@@H]([NH3+])c1cn2cnnc2cn1 575521416 352516455 /nfs/dbraw/zinc/51/64/55/352516455.db2.gz UHHMMEGEPHBIPT-ZCFIWIBFSA-N 1 1 173.179 -0.243 10 30 ABEEMO C#C[C@H]([NH3+])c1cn2cnnc2cn1 575521415 352516609 /nfs/dbraw/zinc/51/66/09/352516609.db2.gz UHHMMEGEPHBIPT-LURJTMIESA-N 1 1 173.179 -0.243 10 30 ABEEMO C#CCC(=O)N[C@H]1CC[N@H+](C)C1 575522135 352520672 /nfs/dbraw/zinc/52/06/72/352520672.db2.gz RIAAJDHSHBFUKM-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO COCC#CC[NH2+]C1COC1 575565245 352700136 /nfs/dbraw/zinc/70/01/36/352700136.db2.gz NEQZGRTXYHQVCV-UHFFFAOYSA-N 1 1 155.197 -0.375 10 30 ABEEMO C#C[C@H](NN)[C@@H]1CC[N@H+](C)C1 575567109 352709929 /nfs/dbraw/zinc/70/99/29/352709929.db2.gz XIDSRDCKNZNLPH-SFYZADRCSA-N 1 1 153.229 -0.597 10 30 ABEEMO C#C[C@@H](NN)[C@H]1CC[N@H+](C)C1 575567108 352709951 /nfs/dbraw/zinc/70/99/51/352709951.db2.gz XIDSRDCKNZNLPH-JGVFFNPUSA-N 1 1 153.229 -0.597 10 30 ABEEMO C#C[C@H](NN)[C@H]1CC[N@H+](C)C1 575567111 352710007 /nfs/dbraw/zinc/71/00/07/352710007.db2.gz XIDSRDCKNZNLPH-YUMQZZPRSA-N 1 1 153.229 -0.597 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1CC[N@H+](C)C1 575567107 352710220 /nfs/dbraw/zinc/71/02/20/352710220.db2.gz XIDSRDCKNZNLPH-HTQZYQBOSA-N 1 1 153.229 -0.597 10 30 ABEEMO C#C[C@@H](NN)[C@@H]1CCC[N@@H+]1C 575569020 352719093 /nfs/dbraw/zinc/71/90/93/352719093.db2.gz IQDWPHGDBQPENT-SFYZADRCSA-N 1 1 153.229 -0.454 10 30 ABEEMO C#C[C@H](NN)[C@H]1CCC[N@@H+]1C 575569018 352719149 /nfs/dbraw/zinc/71/91/49/352719149.db2.gz IQDWPHGDBQPENT-JGVFFNPUSA-N 1 1 153.229 -0.454 10 30 ABEEMO C#C[C@@H](NN)[C@H]1CCC[N@@H+]1C 575568991 352719169 /nfs/dbraw/zinc/71/91/69/352719169.db2.gz IQDWPHGDBQPENT-HTQZYQBOSA-N 1 1 153.229 -0.454 10 30 ABEEMO C#C[C@H](NN)[C@@H]1CCC[N@@H+]1C 575569021 352719205 /nfs/dbraw/zinc/71/92/05/352719205.db2.gz IQDWPHGDBQPENT-YUMQZZPRSA-N 1 1 153.229 -0.454 10 30 ABEEMO C#C[C@H](NN)[C@@H]1C[N@H+](C)C[C@H](C)O1 575570355 352725368 /nfs/dbraw/zinc/72/53/68/352725368.db2.gz KCIDPKBNLPLFJJ-CIUDSAMLSA-N 1 1 183.255 -0.829 10 30 ABEEMO C#C[C@H](NN)[C@H]1C[N@H+](C)C[C@H](C)O1 575570419 352725511 /nfs/dbraw/zinc/72/55/11/352725511.db2.gz KCIDPKBNLPLFJJ-XHNCKOQMSA-N 1 1 183.255 -0.829 10 30 ABEEMO C#C[C@H](NN)[C@H]1C[N@H+](C)C[C@@H](C)O1 575570381 352725530 /nfs/dbraw/zinc/72/55/30/352725530.db2.gz KCIDPKBNLPLFJJ-HRDYMLBCSA-N 1 1 183.255 -0.829 10 30 ABEEMO C#C[C@H](NN)[C@@H]1C[N@H+](C)C[C@@H](C)O1 575570390 352725601 /nfs/dbraw/zinc/72/56/01/352725601.db2.gz KCIDPKBNLPLFJJ-VGMNWLOBSA-N 1 1 183.255 -0.829 10 30 ABEEMO [NH3+]Cc1cc(C(=O)NO)no1 575573157 352740288 /nfs/dbraw/zinc/74/02/88/352740288.db2.gz UIYZUSFQCWVBQG-UHFFFAOYSA-N 1 1 157.129 -0.748 10 30 ABEEMO C#CCOC(=O)C1([NH3+])CC1 575592273 352837652 /nfs/dbraw/zinc/83/76/52/352837652.db2.gz PUALCOWCEXCLLX-UHFFFAOYSA-N 1 1 139.154 -0.346 10 30 ABEEMO N#CCNC(=O)[C@@H]1C[NH2+]CC1(F)F 575593362 352842694 /nfs/dbraw/zinc/84/26/94/352842694.db2.gz CHZUGGGBBYGMBQ-YFKPBYRVSA-N 1 1 189.165 -0.519 10 30 ABEEMO N#CCNC(=O)[C@H]1C[NH2+]CC1(F)F 575593361 352843095 /nfs/dbraw/zinc/84/30/95/352843095.db2.gz CHZUGGGBBYGMBQ-RXMQYKEDSA-N 1 1 189.165 -0.519 10 30 ABEEMO C#CCNC(=O)[C@H]1C[NH2+]CC1(F)F 575594342 352848939 /nfs/dbraw/zinc/84/89/39/352848939.db2.gz ZKXCBUKRABIUAX-ZCFIWIBFSA-N 1 1 188.177 -0.410 10 30 ABEEMO C#CCNC(=O)[C@@H]1C[NH2+]CC1(F)F 575594341 352848990 /nfs/dbraw/zinc/84/89/90/352848990.db2.gz ZKXCBUKRABIUAX-LURJTMIESA-N 1 1 188.177 -0.410 10 30 ABEEMO N#CC1(C[N@@H+]2C[C@@H](O)C[C@@H](O)C2)CC1 611430092 352929627 /nfs/dbraw/zinc/92/96/27/352929627.db2.gz ZENAJCVQGIAISQ-DTORHVGOSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@H+]2C[C@H](O)C[C@H]2CO)CC1 613175670 352929977 /nfs/dbraw/zinc/92/99/77/352929977.db2.gz DYLMMYXOKFKOQV-DTWKUNHWSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@@H+]2C[C@H](O)C[C@H]2CO)CC1 613175670 352929980 /nfs/dbraw/zinc/92/99/80/352929980.db2.gz DYLMMYXOKFKOQV-DTWKUNHWSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@H+]2C[C@H](O)C[C@@H]2CO)CC1 613175672 352929992 /nfs/dbraw/zinc/92/99/92/352929992.db2.gz DYLMMYXOKFKOQV-RKDXNWHRSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@@H+]2C[C@H](O)C[C@@H]2CO)CC1 613175672 352929994 /nfs/dbraw/zinc/92/99/94/352929994.db2.gz DYLMMYXOKFKOQV-RKDXNWHRSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@H+]2C[C@@H](O)C[C@@H]2CO)CC1 613175669 352930012 /nfs/dbraw/zinc/93/00/12/352930012.db2.gz DYLMMYXOKFKOQV-BDAKNGLRSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC1(C[N@@H+]2C[C@@H](O)C[C@@H]2CO)CC1 613175669 352930016 /nfs/dbraw/zinc/93/00/16/352930016.db2.gz DYLMMYXOKFKOQV-BDAKNGLRSA-N 1 1 196.250 -0.282 10 30 ABEEMO C=CC[N@H+]1CCNC(=O)CC1 306906815 371766408 /nfs/dbraw/zinc/76/64/08/371766408.db2.gz CGNCISXTDYTHHF-UHFFFAOYSA-N 1 1 154.213 -0.006 10 30 ABEEMO C#CC[N@@H+]1CC[C@]2(CNC(=O)C2)C1 306928615 371768366 /nfs/dbraw/zinc/76/83/66/371768366.db2.gz YRGACOORUJFRTQ-JTQLQIEISA-N 1 1 178.235 -0.168 10 30 ABEEMO C#CC[N@@H+]1CC[C@@]2(CNC(=O)C2)C1 306928616 371768508 /nfs/dbraw/zinc/76/85/08/371768508.db2.gz YRGACOORUJFRTQ-SNVBAGLBSA-N 1 1 178.235 -0.168 10 30 ABEEMO C[C@@H]1C[N@H+](CC(=O)NCC#N)[C@@H]1C 307313788 371778072 /nfs/dbraw/zinc/77/80/72/371778072.db2.gz UMNMBNXBVABHNS-HTQZYQBOSA-N 1 1 181.239 -0.034 10 30 ABEEMO C[C@@H]1C[N@@H+](CC(=O)NCC#N)[C@@H]1C 307313788 371778080 /nfs/dbraw/zinc/77/80/80/371778080.db2.gz UMNMBNXBVABHNS-HTQZYQBOSA-N 1 1 181.239 -0.034 10 30 ABEEMO C=C(C)C[N@H+](C)CC(=O)NC(N)=O 379390920 371809433 /nfs/dbraw/zinc/80/94/33/371809433.db2.gz OQEMFWFCMFHZRT-UHFFFAOYSA-N 1 1 185.227 -0.311 10 30 ABEEMO C#C[C@H]1C[N@H+](C)CCO1 585143155 371844734 /nfs/dbraw/zinc/84/47/34/371844734.db2.gz CZFCIEUZSQMBLA-ZETCQYMHSA-N 1 1 125.171 -0.050 10 30 ABEEMO C#C[C@H]1C[N@@H+](C)CCO1 585143155 371844738 /nfs/dbraw/zinc/84/47/38/371844738.db2.gz CZFCIEUZSQMBLA-ZETCQYMHSA-N 1 1 125.171 -0.050 10 30 ABEEMO COCC#CC[NH+]1CC(C)(C(N)=O)C1 645958622 371973627 /nfs/dbraw/zinc/97/36/27/371973627.db2.gz STCRLGKEBDCUEX-UHFFFAOYSA-N 1 1 196.250 -0.557 10 30 ABEEMO OCC#CC[NH2+]C[C@@H](O)C(F)(F)F 647526072 375651623 /nfs/dbraw/zinc/65/16/23/375651623.db2.gz ODDSGVVNVKPQIW-ZCFIWIBFSA-N 1 1 197.156 -0.505 10 30 ABEEMO OCC#CC[NH2+]C[C@H](O)C(F)(F)F 647526071 375651637 /nfs/dbraw/zinc/65/16/37/375651637.db2.gz ODDSGVVNVKPQIW-LURJTMIESA-N 1 1 197.156 -0.505 10 30 ABEEMO C=CCN(C)C(=O)[C@@H]1COCC[NH2+]1 131148206 409485959 /nfs/dbraw/zinc/48/59/59/409485959.db2.gz SPSBXEATRKIEQK-QMMMGPOBSA-N 1 1 184.239 -0.381 10 30 ABEEMO C=CCN(C)C(=O)[C@H]1COCC[NH2+]1 131148389 409487232 /nfs/dbraw/zinc/48/72/32/409487232.db2.gz SPSBXEATRKIEQK-MRVPVSSYSA-N 1 1 184.239 -0.381 10 30 ABEEMO CC#CC[N@H+]1CCC(CO)(CO)C1 661944028 409668997 /nfs/dbraw/zinc/66/89/97/409668997.db2.gz PPDBOUFGHRGJJI-UHFFFAOYSA-N 1 1 183.251 -0.314 10 30 ABEEMO C=CC[N@@H+]1CCC(CO)(CO)C1 661945746 409669282 /nfs/dbraw/zinc/66/92/82/409669282.db2.gz QMTHYQBTACULLC-UHFFFAOYSA-N 1 1 171.240 -0.151 10 30 ABEEMO C=CCC[N@H+](C)[C@@H](COC)C(N)=O 378782388 409801178 /nfs/dbraw/zinc/80/11/78/409801178.db2.gz IAXVEESPKWPZMQ-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO C=C(C)C[N@@H+](C)[C@@H](COC)C(N)=O 378865562 409808988 /nfs/dbraw/zinc/80/89/88/409808988.db2.gz ZQONUNICYBVBOD-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO C=C(C)C[N@H+](C)[C@@H](COC)C(N)=O 378865562 409808994 /nfs/dbraw/zinc/80/89/94/409808994.db2.gz ZQONUNICYBVBOD-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO C=C(CC)C[N@H+]1C[C@H](O)C[C@H]1C(N)=O 665046279 409833805 /nfs/dbraw/zinc/83/38/05/409833805.db2.gz BCTNDONSGSODOG-BDAKNGLRSA-N 1 1 198.266 -0.127 10 30 ABEEMO C=C(C)CC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 665048571 409834009 /nfs/dbraw/zinc/83/40/09/409834009.db2.gz UMHKDOGJAURNPU-BDAKNGLRSA-N 1 1 198.266 -0.127 10 30 ABEEMO C=CCCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 665039976 409834625 /nfs/dbraw/zinc/83/46/25/409834625.db2.gz PBZLQTKIDRXILL-BDAKNGLRSA-N 1 1 198.266 -0.127 10 30 ABEEMO C=CC[N@@H+](C)[C@@H](COC)C(N)=O 393496458 409985027 /nfs/dbraw/zinc/98/50/27/409985027.db2.gz PZIHSWRJAYTNFL-ZETCQYMHSA-N 1 1 172.228 -0.396 10 30 ABEEMO C=CC[N@H+](C)[C@@H](COC)C(N)=O 393496458 409985033 /nfs/dbraw/zinc/98/50/33/409985033.db2.gz PZIHSWRJAYTNFL-ZETCQYMHSA-N 1 1 172.228 -0.396 10 30 ABEEMO C[C@@H](C#N)N1CC[NH+](CCO)CC1 47916081 572628385 /nfs/dbraw/zinc/62/83/85/572628385.db2.gz GNVOPFDHLIVFPB-VIFPVBQESA-N 1 1 183.255 -0.492 10 30 ABEEMO O=C[C@H]1C=C[C@H](C=O)[NH2+]1 104705433 573209289 /nfs/dbraw/zinc/20/92/89/573209289.db2.gz FQLTYKRCJUQSKN-PHDIDXHHSA-N 1 1 125.127 -0.719 10 30 ABEEMO C[N@H+]1CC[C@H]([C@H](N)C2(C#N)COC2)C1 259383920 573225035 /nfs/dbraw/zinc/22/50/35/573225035.db2.gz LBLABVKERWJLHW-IUCAKERBSA-N 1 1 195.266 -0.194 10 30 ABEEMO C[N@H+]1CC[C@@H]([C@@H](N)C2(C#N)COC2)C1 259383922 573226036 /nfs/dbraw/zinc/22/60/36/573226036.db2.gz LBLABVKERWJLHW-RKDXNWHRSA-N 1 1 195.266 -0.194 10 30 ABEEMO COC[C@H](O)C[N@H+](C)CC=O 50158045 573247143 /nfs/dbraw/zinc/24/71/43/573247143.db2.gz IKQWPFUXTBICCQ-SSDOTTSWSA-N 1 1 161.201 -0.876 10 30 ABEEMO COC[C@H](O)C[N@@H+](C)CC=O 50158045 573247146 /nfs/dbraw/zinc/24/71/46/573247146.db2.gz IKQWPFUXTBICCQ-SSDOTTSWSA-N 1 1 161.201 -0.876 10 30 ABEEMO C=CC[NH2+]CC(=O)c1cnn(C)n1 308322824 573247757 /nfs/dbraw/zinc/24/77/57/573247757.db2.gz CQRANCGOHRCNAJ-UHFFFAOYSA-N 1 1 180.211 -0.227 10 30 ABEEMO C=CCCN(C)C(=O)[C@H]([NH3+])CC(N)=O 308529676 573252250 /nfs/dbraw/zinc/25/22/50/573252250.db2.gz JVBLLLPWBMCXGN-SSDOTTSWSA-N 1 1 199.254 -0.776 10 30 ABEEMO CC[C@H](CC#N)[NH+](CCO)CCO 40750628 573274880 /nfs/dbraw/zinc/27/48/80/573274880.db2.gz UKADUBQXNOOKAE-SECBINFHSA-N 1 1 186.255 -0.035 10 30 ABEEMO N#C[C@@]1(NCCO)CCC[NH2+]C1 86161509 573276276 /nfs/dbraw/zinc/27/62/76/573276276.db2.gz QCEDLJKUMGASSL-QMMMGPOBSA-N 1 1 169.228 -0.786 10 30 ABEEMO N#Cc1ccc(C[NH2+]C(CO)CO)o1 135487510 573295572 /nfs/dbraw/zinc/29/55/72/573295572.db2.gz JYTOXFAUSVJCMH-UHFFFAOYSA-N 1 1 196.206 -0.406 10 30 ABEEMO C[C@@H](O)C[N@H+](C)CC=O 106577062 573302890 /nfs/dbraw/zinc/30/28/90/573302890.db2.gz GUNNNCCBXVUJFO-ZCFIWIBFSA-N 1 1 131.175 -0.502 10 30 ABEEMO C[C@@H](O)C[N@@H+](C)CC=O 106577062 573302893 /nfs/dbraw/zinc/30/28/93/573302893.db2.gz GUNNNCCBXVUJFO-ZCFIWIBFSA-N 1 1 131.175 -0.502 10 30 ABEEMO CC(C)[N@H+]1CC[C@H](CNC(N)N=N)C1 82955600 573325518 /nfs/dbraw/zinc/32/55/18/573325518.db2.gz JOWWJHLLCDTPPS-MRVPVSSYSA-N 1 1 199.302 -0.505 10 30 ABEEMO CN1CCCC[C@@H]1CNC(N)=[NH+]N 82955662 573326541 /nfs/dbraw/zinc/32/65/41/573326541.db2.gz WDXINSIONINXEA-SSDOTTSWSA-N 1 1 185.275 -0.751 10 30 ABEEMO C[NH+](C)CCCn1c(C#N)c[nH]c1=O 259419531 573326552 /nfs/dbraw/zinc/32/65/52/573326552.db2.gz SFUTVTAEKPRXKO-UHFFFAOYSA-N 1 1 194.238 0.000 10 30 ABEEMO CN(C)C[C@H]1CCCN1C(N)=[NH+]N 82955824 573326554 /nfs/dbraw/zinc/32/65/54/573326554.db2.gz JQGGGKFTMPSIIG-SSDOTTSWSA-N 1 1 185.275 -0.799 10 30 ABEEMO CN(C)C(C)(C)CNC(N)=[NH+]N 82955762 573326644 /nfs/dbraw/zinc/32/66/44/573326644.db2.gz NRTDBBUQHPUNFR-UHFFFAOYSA-N 1 1 173.264 -0.895 10 30 ABEEMO C[C@@H](CN1CCCCC1)NC(N)=[NH+]N 82955769 573327011 /nfs/dbraw/zinc/32/70/11/573327011.db2.gz QDPXYNRKMKWCNO-QMMMGPOBSA-N 1 1 199.302 -0.361 10 30 ABEEMO N[NH+]=C(N)N[C@H]1CCN(C2CC2)C1 82955683 573328623 /nfs/dbraw/zinc/32/86/23/573328623.db2.gz IFLTXGDXPJROKK-LURJTMIESA-N 1 1 183.259 -0.999 10 30 ABEEMO N[NH+]=C(N)N[C@@H]1CCN(C2CC2)C1 82955684 573328726 /nfs/dbraw/zinc/32/87/26/573328726.db2.gz IFLTXGDXPJROKK-ZCFIWIBFSA-N 1 1 183.259 -0.999 10 30 ABEEMO CN(C)C[C@@H]1CCCN1C(N)=[NH+]N 82955823 573329394 /nfs/dbraw/zinc/32/93/94/573329394.db2.gz JQGGGKFTMPSIIG-ZETCQYMHSA-N 1 1 185.275 -0.799 10 30 ABEEMO C[C@H](CN1CCCCC1)NC(N)=[NH+]N 82955770 573329663 /nfs/dbraw/zinc/32/96/63/573329663.db2.gz QDPXYNRKMKWCNO-MRVPVSSYSA-N 1 1 199.302 -0.361 10 30 ABEEMO C=CC[C@H]([NH3+])C(=O)c1cnn(C)n1 308352051 573342632 /nfs/dbraw/zinc/34/26/32/573342632.db2.gz YVGUQRUOMHWYAC-LURJTMIESA-N 1 1 180.211 -0.099 10 30 ABEEMO C[NH+](C)C[C@@H](O)CNCCCC#N 717372210 573357731 /nfs/dbraw/zinc/35/77/31/573357731.db2.gz VLHNWKUVZYUHCZ-VIFPVBQESA-N 1 1 185.271 -0.198 10 30 ABEEMO OCC#CCC[NH+]1CCOCC1 258299705 573362027 /nfs/dbraw/zinc/36/20/27/573362027.db2.gz URVVJTCQAXMFNC-UHFFFAOYSA-N 1 1 169.224 -0.296 10 30 ABEEMO CC[C@@H](CC#N)[N@@H+]1C[C@H](O)[C@H](O)C1 86331123 573366599 /nfs/dbraw/zinc/36/65/99/573366599.db2.gz XETDNZFTESZKLX-XHNCKOQMSA-N 1 1 184.239 -0.284 10 30 ABEEMO CC[C@@H](CC#N)[N@H+]1C[C@H](O)[C@H](O)C1 86331123 573366604 /nfs/dbraw/zinc/36/66/04/573366604.db2.gz XETDNZFTESZKLX-XHNCKOQMSA-N 1 1 184.239 -0.284 10 30 ABEEMO C[C@H](C#N)C[NH2+]CCNC(N)=O 133108632 573370114 /nfs/dbraw/zinc/37/01/14/573370114.db2.gz FTUFHXRZTLJRDE-ZCFIWIBFSA-N 1 1 170.216 -0.596 10 30 ABEEMO C[C@@H](C#N)C[NH2+]CCNC(N)=O 133108803 573370999 /nfs/dbraw/zinc/37/09/99/573370999.db2.gz FTUFHXRZTLJRDE-LURJTMIESA-N 1 1 170.216 -0.596 10 30 ABEEMO C[N@@H+]1CCN2CCN[C@@H](C#N)[C@H]2C1 259611151 573396486 /nfs/dbraw/zinc/39/64/86/573396486.db2.gz FXXVOZHZMPGEGT-DTWKUNHWSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@H+]1CCN2CCN[C@@H](C#N)[C@H]2C1 259611151 573396490 /nfs/dbraw/zinc/39/64/90/573396490.db2.gz FXXVOZHZMPGEGT-DTWKUNHWSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@@H+]1CCN2CCN[C@H](C#N)[C@@H]2C1 259611150 573397114 /nfs/dbraw/zinc/39/71/14/573397114.db2.gz FXXVOZHZMPGEGT-BDAKNGLRSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@H+]1CCN2CCN[C@H](C#N)[C@@H]2C1 259611150 573397119 /nfs/dbraw/zinc/39/71/19/573397119.db2.gz FXXVOZHZMPGEGT-BDAKNGLRSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@@H+]1CCN2CCN[C@H](C#N)[C@H]2C1 259611153 573398986 /nfs/dbraw/zinc/39/89/86/573398986.db2.gz FXXVOZHZMPGEGT-RKDXNWHRSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@H+]1CCN2CCN[C@H](C#N)[C@H]2C1 259611153 573398990 /nfs/dbraw/zinc/39/89/90/573398990.db2.gz FXXVOZHZMPGEGT-RKDXNWHRSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@@H+]1CCN2CCN[C@@H](C#N)[C@@H]2C1 259611152 573399167 /nfs/dbraw/zinc/39/91/67/573399167.db2.gz FXXVOZHZMPGEGT-IUCAKERBSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[N@H+]1CCN2CCN[C@@H](C#N)[C@@H]2C1 259611152 573399171 /nfs/dbraw/zinc/39/91/71/573399171.db2.gz FXXVOZHZMPGEGT-IUCAKERBSA-N 1 1 180.255 -0.902 10 30 ABEEMO C[C@H]1[NH2+]CC2=NOC(=O)[C@H]21 107217788 573412455 /nfs/dbraw/zinc/41/24/55/573412455.db2.gz BFOXBENSHMSQFB-WUJLRWPWSA-N 1 1 140.142 -0.493 10 30 ABEEMO C[C@@H]1[C@H](O)[C@H](C#N)C[N@@H+]1C 107217875 573412796 /nfs/dbraw/zinc/41/27/96/573412796.db2.gz UVWCYDOVKBJRSZ-QYNIQEEDSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@H](O)[C@H](C#N)C[N@H+]1C 107217875 573412801 /nfs/dbraw/zinc/41/28/01/573412801.db2.gz UVWCYDOVKBJRSZ-QYNIQEEDSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@@H](C#N)[C@H](O)C[N@@H+]1C 107217868 573412984 /nfs/dbraw/zinc/41/29/84/573412984.db2.gz KBDSRQDUQYMMJB-FSDSQADBSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@@H](C#N)[C@H](O)C[N@H+]1C 107217868 573412989 /nfs/dbraw/zinc/41/29/89/573412989.db2.gz KBDSRQDUQYMMJB-FSDSQADBSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@@H]2C(=O)ON=C2C[N@@H+]1C 107219630 573417129 /nfs/dbraw/zinc/41/71/29/573417129.db2.gz PPPFKCSVBCIPMS-XINAWCOVSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@@H]1[C@@H]2C(=O)ON=C2C[N@H+]1C 107219630 573417132 /nfs/dbraw/zinc/41/71/32/573417132.db2.gz PPPFKCSVBCIPMS-XINAWCOVSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@H]1[C@H]2C(=O)ON=C2C[N@@H+]1C 107219626 573416947 /nfs/dbraw/zinc/41/69/47/573416947.db2.gz PPPFKCSVBCIPMS-UJURSFKZSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@H]1[C@H]2C(=O)ON=C2C[N@H+]1C 107219626 573416955 /nfs/dbraw/zinc/41/69/55/573416955.db2.gz PPPFKCSVBCIPMS-UJURSFKZSA-N 1 1 154.169 -0.151 10 30 ABEEMO N#CC[C@H]1CNCC[C@H]1[NH3+] 258649785 573430864 /nfs/dbraw/zinc/43/08/64/573430864.db2.gz ZKFRTSFIHNPAFD-NKWVEPMBSA-N 1 1 139.202 -0.163 10 30 ABEEMO C[N@H+]1CCC[C@@H]([C@@H](N)C=O)C1 259453095 573446695 /nfs/dbraw/zinc/44/66/95/573446695.db2.gz QNGVGVUTDABMSN-SFYZADRCSA-N 1 1 156.229 -0.146 10 30 ABEEMO CN[C@@H](C#N)CN(C)[C@@H]1CC[N@@H+](C)C1 308591190 573457546 /nfs/dbraw/zinc/45/75/46/573457546.db2.gz VNYWDEXJAUCJJA-VHSXEESVSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[N@H+]1CC[C@H]([C@H](N)C=O)C1 259454831 573457846 /nfs/dbraw/zinc/45/78/46/573457846.db2.gz QOLBHDPUQKMUNS-NKWVEPMBSA-N 1 1 142.202 -0.536 10 30 ABEEMO N#C[C@@H]1C[NH2+]C[C@H](O)C1 259461411 573467953 /nfs/dbraw/zinc/46/79/53/573467953.db2.gz ADCINUSKCOWMGY-PHDIDXHHSA-N 1 1 126.159 -0.520 10 30 ABEEMO N#C[C@H]1C[NH2+]C[C@H](O)C1 259461409 573468061 /nfs/dbraw/zinc/46/80/61/573468061.db2.gz ADCINUSKCOWMGY-NTSWFWBYSA-N 1 1 126.159 -0.520 10 30 ABEEMO CN(CC[C@H](N)C#N)[C@@H]1CC[N@@H+](C)C1 308584282 573468629 /nfs/dbraw/zinc/46/86/29/573468629.db2.gz QYZDVQOILSBLHM-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO OCCC[N@@H+](C[C@H]1CO1)C[C@@H]1CO1 238667357 573468747 /nfs/dbraw/zinc/46/87/47/573468747.db2.gz ZFYSMNFMHFVUPQ-DTORHVGOSA-N 1 1 187.239 -0.532 10 30 ABEEMO CN(CC[C@H](N)C#N)[C@H]1CC[N@@H+](C)C1 308584280 573469406 /nfs/dbraw/zinc/46/94/06/573469406.db2.gz QYZDVQOILSBLHM-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO [NH3+]CC#CCN1CCC1 717444484 573470724 /nfs/dbraw/zinc/47/07/24/573470724.db2.gz WLDNGNPZMARHOS-UHFFFAOYSA-N 1 1 124.187 -0.346 10 30 ABEEMO CN(CC[C@@H](N)C#N)[C@@H]1CC[N@@H+](C)C1 308584278 573473069 /nfs/dbraw/zinc/47/30/69/573473069.db2.gz QYZDVQOILSBLHM-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C=C(C[NH2+]CC[NH3+])C(=O)[O-] 236258696 573473822 /nfs/dbraw/zinc/47/38/22/573473822.db2.gz KFHHCRNESAANDI-UHFFFAOYSA-N 1 1 144.174 -0.825 10 30 ABEEMO C[C@H]([NH3+])C1=NOC(=O)[C@@H]1C 107285361 573474020 /nfs/dbraw/zinc/47/40/20/573474020.db2.gz HDZPJGWITKLRDP-DMTCNVIQSA-N 1 1 142.158 -0.118 10 30 ABEEMO C[C@H]([NH3+])C1=NOC(=O)[C@H]1C 107285363 573474798 /nfs/dbraw/zinc/47/47/98/573474798.db2.gz HDZPJGWITKLRDP-IMJSIDKUSA-N 1 1 142.158 -0.118 10 30 ABEEMO C[NH2+]CC1=NOC(=O)[C@@H]1C 107285351 573475122 /nfs/dbraw/zinc/47/51/22/573475122.db2.gz KMPZPHUUJYIWSV-SCSAIBSYSA-N 1 1 142.158 -0.245 10 30 ABEEMO C[NH+]1CCN(CC2(C#N)COC2)CC1 258684530 573494038 /nfs/dbraw/zinc/49/40/38/573494038.db2.gz PQOBXTHHDGOIHO-UHFFFAOYSA-N 1 1 195.266 -0.226 10 30 ABEEMO CN(CC#CC[NH3+])C[C@@H]1CCC[N@H+]1C 717457123 573499780 /nfs/dbraw/zinc/49/97/80/573499780.db2.gz NUEAIVRIMCLDOQ-NSHDSACASA-N 1 1 195.310 -0.026 10 30 ABEEMO C=CCC[N@@H+]1C[C@@H](O)C[C@@H]1C(N)=O 308397989 573499805 /nfs/dbraw/zinc/49/98/05/573499805.db2.gz GMSSTLCWUFXXHW-JGVFFNPUSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=CCC[N@@H+]1C[C@@H](O)C[C@H]1C(N)=O 308397991 573500082 /nfs/dbraw/zinc/50/00/82/573500082.db2.gz GMSSTLCWUFXXHW-YUMQZZPRSA-N 1 1 184.239 -0.517 10 30 ABEEMO CN(CC#CC[NH3+])C[C@H]1CCC[N@H+]1C 717457120 573500153 /nfs/dbraw/zinc/50/01/53/573500153.db2.gz NUEAIVRIMCLDOQ-LLVKDONJSA-N 1 1 195.310 -0.026 10 30 ABEEMO C=CCN(CC#CC[NH3+])CCO 717457139 573500919 /nfs/dbraw/zinc/50/09/19/573500919.db2.gz OIQSVDZSNSEIGI-UHFFFAOYSA-N 1 1 168.240 -0.571 10 30 ABEEMO [NH3+]CC1C=NOC1=O 107323523 573509245 /nfs/dbraw/zinc/50/92/45/573509245.db2.gz KEDJDLNNZVTYIR-GSVOUGTGSA-N 1 1 114.104 -0.896 10 30 ABEEMO C=C[C@H](CO)[NH2+]C[C@@H](O)CN(C)C 717462292 573519760 /nfs/dbraw/zinc/51/97/60/573519760.db2.gz YUDAPSQLAPLNKS-RKDXNWHRSA-N 1 1 188.271 -0.955 10 30 ABEEMO CN(C(=O)C#N)[C@@H]1CC[N@@H+](C)C1 258731304 573519771 /nfs/dbraw/zinc/51/97/71/573519771.db2.gz RASTXIONNKJPKK-SSDOTTSWSA-N 1 1 167.212 -0.328 10 30 ABEEMO C#CCC[N@@H+]1C[C@H](OC)[C@H](O)C1 686246320 573532599 /nfs/dbraw/zinc/53/25/99/573532599.db2.gz HHSIWEBEZHVYPT-BDAKNGLRSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CCC[N@H+]1C[C@H](O)[C@H](OC)C1 686246321 573532685 /nfs/dbraw/zinc/53/26/85/573532685.db2.gz HHSIWEBEZHVYPT-DTWKUNHWSA-N 1 1 169.224 -0.299 10 30 ABEEMO CCC[N@H+]1CCO[C@H](C(N)=[NH+]N)C1 86654785 573537512 /nfs/dbraw/zinc/53/75/12/573537512.db2.gz AAICXBDSCILJKN-ZETCQYMHSA-N 1 1 186.259 -0.672 10 30 ABEEMO C#CCNCC(=O)N[C@H](C)C[NH+](C)C 130347081 573555456 /nfs/dbraw/zinc/55/54/56/573555456.db2.gz MVOMYMNRQKMOEU-SECBINFHSA-N 1 1 197.282 -0.725 10 30 ABEEMO CN1CCN2CC[N@H+](C)C[C@H]2[C@@H]1C#N 259512491 573565944 /nfs/dbraw/zinc/56/59/44/573565944.db2.gz AASCJFYNFPAZKG-UWVGGRQHSA-N 1 1 194.282 -0.560 10 30 ABEEMO CN1CCN2CC[N@@H+](C)C[C@H]2[C@@H]1C#N 259512491 573565950 /nfs/dbraw/zinc/56/59/50/573565950.db2.gz AASCJFYNFPAZKG-UWVGGRQHSA-N 1 1 194.282 -0.560 10 30 ABEEMO C=C[C@@H]([NH3+])[C@@H](C)[NH3+] 145267644 573577585 /nfs/dbraw/zinc/57/75/85/573577585.db2.gz LBOVESRAUDMKSH-RFZPGFLSSA-N 1 1 100.165 -0.153 10 30 ABEEMO CN1CCC[C@H](NC(=O)C#CC[NH3+])C1 717498843 573590700 /nfs/dbraw/zinc/59/07/00/573590700.db2.gz YRKIFQMALXMJJQ-VIFPVBQESA-N 1 1 195.266 -0.841 10 30 ABEEMO C[C@H](C[NH+](C)C)NCC(=O)NCC#N 130483737 573592597 /nfs/dbraw/zinc/59/25/97/573592597.db2.gz PMUSTSACUFNBPI-MRVPVSSYSA-N 1 1 198.270 -0.834 10 30 ABEEMO C[N@H+]1C[C@@H](C#N)[C@H](CO)C1 75527800 573598548 /nfs/dbraw/zinc/59/85/48/573598548.db2.gz VQSRZNFQRXUHKY-RQJHMYQMSA-N 1 1 140.186 -0.320 10 30 ABEEMO C[N@@H+]1C[C@@H](C#N)[C@H](CO)C1 75527800 573598553 /nfs/dbraw/zinc/59/85/53/573598553.db2.gz VQSRZNFQRXUHKY-RQJHMYQMSA-N 1 1 140.186 -0.320 10 30 ABEEMO C[C@H]1C[N@@H+](C)CC[C@@H]1NCC#CCO 717507096 573602080 /nfs/dbraw/zinc/60/20/80/573602080.db2.gz STUGUPASSGEQMU-QWRGUYRKSA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@H]1CN(C)CC[C@@H]1[NH2+]CC#CCO 717507096 573602085 /nfs/dbraw/zinc/60/20/85/573602085.db2.gz STUGUPASSGEQMU-QWRGUYRKSA-N 1 1 196.294 -0.088 10 30 ABEEMO N#C[C@@H]1CC[N@@H+](CCO)C1 107454851 573609960 /nfs/dbraw/zinc/60/99/60/573609960.db2.gz JKLFJLSBYHXUIX-ZETCQYMHSA-N 1 1 140.186 -0.176 10 30 ABEEMO N#C[C@@H]1CC[N@H+](CCO)C1 107454851 573609962 /nfs/dbraw/zinc/60/99/62/573609962.db2.gz JKLFJLSBYHXUIX-ZETCQYMHSA-N 1 1 140.186 -0.176 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](C)C1(CO)CO 238469573 573682192 /nfs/dbraw/zinc/68/21/92/573682192.db2.gz SQUIKEYBGSBNMW-VIFPVBQESA-N 1 1 183.251 -0.315 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCCN1C[C@@H](N)C#N 235631698 573682785 /nfs/dbraw/zinc/68/27/85/573682785.db2.gz GJOAWSCSOKAODO-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO O=C(CC[N@@H+]1CC[C@@H](CO)C1)NO 308421341 573686227 /nfs/dbraw/zinc/68/62/27/573686227.db2.gz SXGIPDPEUUKRNR-SSDOTTSWSA-N 1 1 188.227 -0.804 10 30 ABEEMO N/C(CN1CC[N@H+]2CCC[C@@H]2C1)=N\O 86932710 573697188 /nfs/dbraw/zinc/69/71/88/573697188.db2.gz MWMJUKVZSNDCEV-MRVPVSSYSA-N 1 1 198.270 -0.487 10 30 ABEEMO N#C[C@@H](N)CN1CC[N@H+]2CCC[C@@H]2C1 86933308 573697692 /nfs/dbraw/zinc/69/76/92/573697692.db2.gz DFOKYVDQBJBVPR-NXEZZACHSA-N 1 1 194.282 -0.383 10 30 ABEEMO N/C(=N/O)N1CC[N@@H+]2CCC[C@H]2C1 86933445 573697897 /nfs/dbraw/zinc/69/78/97/573697897.db2.gz VYQDXAOPDGWOET-ZETCQYMHSA-N 1 1 184.243 -0.530 10 30 ABEEMO N/C(=N/O)N1CC[N@H+]2CCC[C@H]2C1 86933445 573697915 /nfs/dbraw/zinc/69/79/15/573697915.db2.gz VYQDXAOPDGWOET-ZETCQYMHSA-N 1 1 184.243 -0.530 10 30 ABEEMO N/C(=N/O)N1CC[N@@H+]2CCCC[C@H]2C1 86930351 573698069 /nfs/dbraw/zinc/69/80/69/573698069.db2.gz UGDSQHCFFCSBAV-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CC[N@H+]2CCCC[C@H]2C1 86930351 573698074 /nfs/dbraw/zinc/69/80/74/573698074.db2.gz UGDSQHCFFCSBAV-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO C[N@H+]1CCn2c(nc(C#N)c2N)C1 259558418 573698647 /nfs/dbraw/zinc/69/86/47/573698647.db2.gz CEOZWLZAVDWOAB-UHFFFAOYSA-N 1 1 177.211 -0.218 10 30 ABEEMO N/C(=N/O)N1CC[N@@H+]2CCC[C@@H]2C1 86933444 573699017 /nfs/dbraw/zinc/69/90/17/573699017.db2.gz VYQDXAOPDGWOET-SSDOTTSWSA-N 1 1 184.243 -0.530 10 30 ABEEMO N/C(=N/O)N1CC[N@H+]2CCC[C@@H]2C1 86933444 573699019 /nfs/dbraw/zinc/69/90/19/573699019.db2.gz VYQDXAOPDGWOET-SSDOTTSWSA-N 1 1 184.243 -0.530 10 30 ABEEMO CC(=[NH2+])[C@@H](C#N)C(=O)C(N)=O 238032942 573714029 /nfs/dbraw/zinc/71/40/29/573714029.db2.gz IDFWLJUFEPEFOX-SCSAIBSYSA-N 1 1 153.141 -0.780 10 30 ABEEMO C[C@]([NH3+])(C=O)c1ccc(=O)[nH]c1 238493195 573714780 /nfs/dbraw/zinc/71/47/80/573714780.db2.gz QGZILMDLCUFUCT-SVRRBLITSA-N 1 1 166.180 -0.314 10 30 ABEEMO C[C@]([NH3+])(C=O)c1ccc(=O)[nH]c1 238493206 573715406 /nfs/dbraw/zinc/71/54/06/573715406.db2.gz QGZILMDLCUFUCT-XPUUQOCRSA-N 1 1 166.180 -0.314 10 30 ABEEMO Cc1cc(O)n(CC[NH3+])c(=O)c1C#N 144781599 573731659 /nfs/dbraw/zinc/73/16/59/573731659.db2.gz AAMOUTZMWNSBOC-UHFFFAOYSA-N 1 1 193.206 -0.307 10 30 ABEEMO COC[C@@H](C)SC(=N)NC(N)=[NH2+] 215771777 573744796 /nfs/dbraw/zinc/74/47/96/573744796.db2.gz CRMBBIFXZJNJPD-SCSAIBSYSA-N 1 1 190.272 -0.037 10 30 ABEEMO CC[C@H](O)CSC(=N)NC(N)=[NH2+] 215783746 573744954 /nfs/dbraw/zinc/74/49/54/573744954.db2.gz RYNKIULUBXDNMS-BYPYZUCNSA-N 1 1 190.272 -0.301 10 30 ABEEMO OCC#CCN[C@H]1CC[N@@H+](C2CC2)C1 717551385 573748045 /nfs/dbraw/zinc/74/80/45/573748045.db2.gz QUMUSHKMABRWOU-JTQLQIEISA-N 1 1 194.278 -0.192 10 30 ABEEMO OCC#CCN[C@H]1CC[N@H+](C2CC2)C1 717551385 573748051 /nfs/dbraw/zinc/74/80/51/573748051.db2.gz QUMUSHKMABRWOU-JTQLQIEISA-N 1 1 194.278 -0.192 10 30 ABEEMO O[C@H]1CC[N@@H+](CCS)C1 87051641 573754257 /nfs/dbraw/zinc/75/42/57/573754257.db2.gz DSQDYNVZQSCOKT-LURJTMIESA-N 1 1 147.243 -0.017 10 30 ABEEMO C[C@@H]1C[N@H+](C)CCN1CC=O 108331661 573754382 /nfs/dbraw/zinc/75/43/82/573754382.db2.gz DMGSKLOFBJYWMQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1CC=O 108331661 573754388 /nfs/dbraw/zinc/75/43/88/573754388.db2.gz DMGSKLOFBJYWMQ-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@H]1C[N@H+](C)CCN1CC=O 108331663 573756649 /nfs/dbraw/zinc/75/66/49/573756649.db2.gz DMGSKLOFBJYWMQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@H]1C[N@@H+](C)CCN1CC=O 108331663 573756658 /nfs/dbraw/zinc/75/66/58/573756658.db2.gz DMGSKLOFBJYWMQ-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO O[C@@H]1CC[N@@H+](CCS)C1 87051636 573757564 /nfs/dbraw/zinc/75/75/64/573757564.db2.gz DSQDYNVZQSCOKT-ZCFIWIBFSA-N 1 1 147.243 -0.017 10 30 ABEEMO CC(=O)N[C@H]1CC[N@@H+](CC[C@H]2CO2)C1 308711737 573768634 /nfs/dbraw/zinc/76/86/34/573768634.db2.gz ZEDPKTCEKRFPJW-UWVGGRQHSA-N 1 1 198.266 -0.014 10 30 ABEEMO CC(=O)N[C@@H]1CC[N@@H+](CC[C@@H]2CO2)C1 308711736 573769426 /nfs/dbraw/zinc/76/94/26/573769426.db2.gz ZEDPKTCEKRFPJW-NXEZZACHSA-N 1 1 198.266 -0.014 10 30 ABEEMO C=CC(=O)[C@H]1C[NH2+]CCN1C(=O)C=C 35904673 573794967 /nfs/dbraw/zinc/79/49/67/573794967.db2.gz LFYMIRQGCLQTGU-MRVPVSSYSA-N 1 1 194.234 -0.272 10 30 ABEEMO C=CCN1CC[NH2+]CCS1(=O)=O 259572962 573831295 /nfs/dbraw/zinc/83/12/95/573831295.db2.gz YSWXYBWWVDWMBD-UHFFFAOYSA-N 1 1 190.268 -0.593 10 30 ABEEMO C[N@H+]1CC[C@H](O)[C@H](CC=O)C1 259209240 573846741 /nfs/dbraw/zinc/84/67/41/573846741.db2.gz JKHIVEKFCXKQFU-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C=CC[C@H](C)[N@H+]1CC[C@@](O)(C(N)=O)C1 715028758 573866632 /nfs/dbraw/zinc/86/66/32/573866632.db2.gz MAVPWSRQNBBSBP-WPRPVWTQSA-N 1 1 198.266 -0.127 10 30 ABEEMO CN(C)[C@H]1CCCN(C(N)=[NH+]N)C1 84420452 573884290 /nfs/dbraw/zinc/88/42/90/573884290.db2.gz ZLTJJAYZRBLLSU-ZETCQYMHSA-N 1 1 185.275 -0.799 10 30 ABEEMO N#Cc1nccn1CC[C@@H]([NH3+])C#N 87342722 573890155 /nfs/dbraw/zinc/89/01/55/573890155.db2.gz NRGJODOSAUJYEA-SSDOTTSWSA-N 1 1 175.195 -0.004 10 30 ABEEMO C[N@H+](C/C(N)=N/O)CC1CC(O)C1 84452884 573899041 /nfs/dbraw/zinc/89/90/41/573899041.db2.gz SQXHYPMHJMNWFX-UHFFFAOYSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[N@H+]1CC[C@H](C(=O)[C@H]2CO2)C1 259228227 573899360 /nfs/dbraw/zinc/89/93/60/573899360.db2.gz ORSAIMYVKSAQNE-NKWVEPMBSA-N 1 1 155.197 -0.094 10 30 ABEEMO C[N@@H+](CC=O)CC1CC(O)C1 84452559 573901139 /nfs/dbraw/zinc/90/11/39/573901139.db2.gz OYBXZHZGUCXBBR-UHFFFAOYSA-N 1 1 157.213 -0.112 10 30 ABEEMO N#C[C@@H]1CCS(=O)(=O)CC[C@@H]1[NH3+] 257896165 573903387 /nfs/dbraw/zinc/90/33/87/573903387.db2.gz YAGTYEWORJDTEE-BQBZGAKWSA-N 1 1 188.252 -0.338 10 30 ABEEMO C[N@H+]1CC[C@@H](NCC2(C#N)COC2)C1 259010776 573927063 /nfs/dbraw/zinc/92/70/63/573927063.db2.gz ORBXOTFJLCTLEV-SECBINFHSA-N 1 1 195.266 -0.180 10 30 ABEEMO CN1CC[C@@H]([NH2+]CC2(C#N)COC2)C1 259010776 573927069 /nfs/dbraw/zinc/92/70/69/573927069.db2.gz ORBXOTFJLCTLEV-SECBINFHSA-N 1 1 195.266 -0.180 10 30 ABEEMO C#CC[C@H](N)C(=O)O[C@@H]1CC[N@H+](C)C1 308468198 573937531 /nfs/dbraw/zinc/93/75/31/573937531.db2.gz ILWYDDPRRPSRNL-BDAKNGLRSA-N 1 1 196.250 -0.416 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)OCCOCC 127825003 573977146 /nfs/dbraw/zinc/97/71/46/573977146.db2.gz QNQUJANDQPFTKP-MRVPVSSYSA-N 1 1 185.223 -0.083 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1C[N@@H+](CC)CCO1 127979149 573984790 /nfs/dbraw/zinc/98/47/90/573984790.db2.gz VIIHBHJGMBGCEW-BDAKNGLRSA-N 1 1 185.271 -0.275 10 30 ABEEMO CC(C)N1CCC(N=NC(N)=[NH2+])C1 82238511 573991089 /nfs/dbraw/zinc/99/10/89/573991089.db2.gz PBBHSFMLGZGRSZ-YRNVUSSQSA-N 1 1 183.259 -0.060 10 30 ABEEMO COCCOC(=O)[C@@H]([NH3+])CS 48638909 574018608 /nfs/dbraw/zinc/01/86/08/574018608.db2.gz QZNAOBYPAWMOAQ-YFKPBYRVSA-N 1 1 179.241 -0.567 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)N1CCNCC1 128243547 574039902 /nfs/dbraw/zinc/03/99/02/574039902.db2.gz GQBVKIQAQSXWKI-MRVPVSSYSA-N 1 1 183.255 -0.678 10 30 ABEEMO C#CC[N@H+]1C[C@H](OC)C[C@H]1CO 306162534 629688392 /nfs/dbraw/zinc/68/83/92/629688392.db2.gz GXWKQLJIKUZSTD-DTWKUNHWSA-N 1 1 169.224 -0.299 10 30 ABEEMO CCCCN(C)CCNC(N)=[NH2+] 308192649 629842640 /nfs/dbraw/zinc/84/26/40/629842640.db2.gz PEUCKZTYXHRZNB-UHFFFAOYSA-N 1 1 172.276 -0.008 10 30 ABEEMO C#CCN1CCN(C)CC[N@H+](C)CC1 933999285 629867978 /nfs/dbraw/zinc/86/79/78/629867978.db2.gz XVUGISQCYWQTCR-UHFFFAOYSA-N 1 1 195.310 -0.201 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+]1CC[C@H]1CO 934017650 629874939 /nfs/dbraw/zinc/87/49/39/629874939.db2.gz RCCPKBJWKRBAKL-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H]1CO 934017649 629875348 /nfs/dbraw/zinc/87/53/48/629875348.db2.gz RCCPKBJWKRBAKL-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1CC[C@H]1CO 934017651 629876178 /nfs/dbraw/zinc/87/61/78/629876178.db2.gz RCCPKBJWKRBAKL-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+]1CC[C@@H]1CO 934017652 629876806 /nfs/dbraw/zinc/87/68/06/629876806.db2.gz RCCPKBJWKRBAKL-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CC[C@H]1CC[N@@H+]1C[C@H](O)CO 934459420 629886533 /nfs/dbraw/zinc/88/65/33/629886533.db2.gz KAGZVTUCCYURJH-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CC[C@@H]1CC[N@@H+]1C[C@H](O)CO 934459418 629886573 /nfs/dbraw/zinc/88/65/73/629886573.db2.gz KAGZVTUCCYURJH-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C#C[C@H]1CCCC[N@@H+]1C[C@@H](O)CO 934517765 629887719 /nfs/dbraw/zinc/88/77/19/629887719.db2.gz ANHACUIYSZOPNE-VHSXEESVSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#C[C@@H]1CCCC[N@@H+]1C[C@@H](O)CO 934517762 629888070 /nfs/dbraw/zinc/88/80/70/629888070.db2.gz ANHACUIYSZOPNE-NXEZZACHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C(C[NH+](C)C)C(=O)Nc1c[nH]nn1 935597357 629940999 /nfs/dbraw/zinc/94/09/99/629940999.db2.gz JKWXHYHPNWRMCA-UHFFFAOYSA-N 1 1 195.226 -0.139 10 30 ABEEMO C[N@@H+](CCCO)CC(=O)NCCC#N 300760533 629955583 /nfs/dbraw/zinc/95/55/83/629955583.db2.gz AORCONWPPOBHCU-UHFFFAOYSA-N 1 1 199.254 -0.670 10 30 ABEEMO C=C(C)C[N@@H+](C)C[C@@H](O)CO 307903855 629965682 /nfs/dbraw/zinc/96/56/82/629965682.db2.gz PXHFNYZFHXKOJZ-MRVPVSSYSA-N 1 1 159.229 -0.153 10 30 ABEEMO C#CCCC[N@@H+]1C[C@@H](O)C[C@@H]1CO 308179926 629994189 /nfs/dbraw/zinc/99/41/89/629994189.db2.gz FQKLYMFWWISCCA-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CCC[N@H+]1CCNC(=O)CC1 82494038 630040872 /nfs/dbraw/zinc/04/08/72/630040872.db2.gz VMMXQUYBZUSFKC-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO C[N@H+]1CCN(CCC#N)C[C@@H]1CO 261143156 630073690 /nfs/dbraw/zinc/07/36/90/630073690.db2.gz QERSBYLBJQZQFJ-SECBINFHSA-N 1 1 183.255 -0.492 10 30 ABEEMO C#CCC[N@@H+]1CCO[C@H](CO)C1 88094042 630074623 /nfs/dbraw/zinc/07/46/23/630074623.db2.gz QKXYTZAMIWHIBO-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CCC[N@H+]1CCO[C@H](CO)C1 88094042 630074630 /nfs/dbraw/zinc/07/46/30/630074630.db2.gz QKXYTZAMIWHIBO-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO CON=CC(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 928434547 630078153 /nfs/dbraw/zinc/07/81/53/630078153.db2.gz IVQMFVMEXVWRRF-YUMQZZPRSA-N 1 1 199.254 -0.173 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 928433214 630078191 /nfs/dbraw/zinc/07/81/91/630078191.db2.gz LRLZSIBBVZGOCY-YIZRAAEISA-N 1 1 198.266 -0.258 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 928433207 630078317 /nfs/dbraw/zinc/07/83/17/630078317.db2.gz LRLZSIBBVZGOCY-CIUDSAMLSA-N 1 1 198.266 -0.258 10 30 ABEEMO CON=CC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 928434544 630078728 /nfs/dbraw/zinc/07/87/28/630078728.db2.gz IVQMFVMEXVWRRF-HTQZYQBOSA-N 1 1 199.254 -0.173 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C 928433210 630078855 /nfs/dbraw/zinc/07/88/55/630078855.db2.gz LRLZSIBBVZGOCY-VGMNWLOBSA-N 1 1 198.266 -0.258 10 30 ABEEMO CON=CC(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C 928434546 630079236 /nfs/dbraw/zinc/07/92/36/630079236.db2.gz IVQMFVMEXVWRRF-SFYZADRCSA-N 1 1 199.254 -0.173 10 30 ABEEMO CON=CC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 928434545 630079758 /nfs/dbraw/zinc/07/97/58/630079758.db2.gz IVQMFVMEXVWRRF-JGVFFNPUSA-N 1 1 199.254 -0.173 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 928433208 630079794 /nfs/dbraw/zinc/07/97/94/630079794.db2.gz LRLZSIBBVZGOCY-HLTSFMKQSA-N 1 1 198.266 -0.258 10 30 ABEEMO C#CCN1CC[N@@H+](CCO)[C@H](C)C1 307437113 630168670 /nfs/dbraw/zinc/16/86/70/630168670.db2.gz UNFYMLSKZASKQJ-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C[NH+]1CCN(N=C2COC2)CC1 307583988 630171461 /nfs/dbraw/zinc/17/14/61/630171461.db2.gz GNCIUNHXKHZDSA-UHFFFAOYSA-N 1 1 169.228 -0.380 10 30 ABEEMO C#CC(=O)N1CC[N@H+]2CCC[C@H]2C1 306150401 630244425 /nfs/dbraw/zinc/24/44/25/630244425.db2.gz BCJLFWPXNKMBPP-VIFPVBQESA-N 1 1 178.235 -0.074 10 30 ABEEMO C#CC(=O)N1CC[N@H+]2CCC[C@@H]2C1 306150399 630244493 /nfs/dbraw/zinc/24/44/93/630244493.db2.gz BCJLFWPXNKMBPP-SECBINFHSA-N 1 1 178.235 -0.074 10 30 ABEEMO C=CCN1CCNCC[NH2+]CC1 34753402 630249965 /nfs/dbraw/zinc/24/99/65/630249965.db2.gz UDQSQPVLBYVLSS-UHFFFAOYSA-N 1 1 169.272 -0.333 10 30 ABEEMO C#CC[N@@H+](C)CCNC(C)=O 307728185 630249994 /nfs/dbraw/zinc/24/99/94/630249994.db2.gz GZUFJLJMDQXLAG-UHFFFAOYSA-N 1 1 154.213 -0.313 10 30 ABEEMO C#CCNC(=O)C[N@H+](C)[C@@H](C)CO 159145295 630746412 /nfs/dbraw/zinc/74/64/12/630746412.db2.gz BTQHMOSHFVVQQT-QMMMGPOBSA-N 1 1 184.239 -0.952 10 30 ABEEMO CC#CC(=O)N1CC[NH+](C)CC1 232592713 630749203 /nfs/dbraw/zinc/74/92/03/630749203.db2.gz AYMBHRMGNUIOQR-UHFFFAOYSA-N 1 1 166.224 -0.216 10 30 ABEEMO C#CCC[N@@H+]1CCO[C@@H](CO)C1 88094043 630751549 /nfs/dbraw/zinc/75/15/49/630751549.db2.gz QKXYTZAMIWHIBO-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CCC[N@H+]1CCO[C@@H](CO)C1 88094043 630751553 /nfs/dbraw/zinc/75/15/53/630751553.db2.gz QKXYTZAMIWHIBO-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CC[N@@H+](CC#CC)C[C@@H](O)CO 929720847 630756227 /nfs/dbraw/zinc/75/62/27/630756227.db2.gz SMCBGBXWSDEFCR-SNVBAGLBSA-N 1 1 181.235 -0.702 10 30 ABEEMO C#CC[N@H+](CC#CC)C[C@@H](O)CO 929720847 630756234 /nfs/dbraw/zinc/75/62/34/630756234.db2.gz SMCBGBXWSDEFCR-SNVBAGLBSA-N 1 1 181.235 -0.702 10 30 ABEEMO CC[N@H+](C[C@@H](C)C#N)C[C@@H](O)CO 228130337 630772925 /nfs/dbraw/zinc/77/29/25/630772925.db2.gz RUMYKTQLRDMMEV-DTWKUNHWSA-N 1 1 186.255 -0.179 10 30 ABEEMO CC[N@@H+](C[C@@H](C)C#N)C[C@@H](O)CO 228130337 630772930 /nfs/dbraw/zinc/77/29/30/630772930.db2.gz RUMYKTQLRDMMEV-DTWKUNHWSA-N 1 1 186.255 -0.179 10 30 ABEEMO CC[N@H+](C[C@H](C)C#N)C[C@@H](O)CO 228130346 630860889 /nfs/dbraw/zinc/86/08/89/630860889.db2.gz RUMYKTQLRDMMEV-RKDXNWHRSA-N 1 1 186.255 -0.179 10 30 ABEEMO CC[N@@H+](C[C@H](C)C#N)C[C@@H](O)CO 228130346 630860890 /nfs/dbraw/zinc/86/08/90/630860890.db2.gz RUMYKTQLRDMMEV-RKDXNWHRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+](C)CC(N)=O 929263595 630864813 /nfs/dbraw/zinc/86/48/13/630864813.db2.gz ZGANQWGHTHDZAG-SSDOTTSWSA-N 1 1 172.228 -0.660 10 30 ABEEMO C=C(C)[C@@H](CO)[N@@H+](C)CC(N)=O 929263595 630864820 /nfs/dbraw/zinc/86/48/20/630864820.db2.gz ZGANQWGHTHDZAG-SSDOTTSWSA-N 1 1 172.228 -0.660 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+](C)CC(N)=O 929263599 630865916 /nfs/dbraw/zinc/86/59/16/630865916.db2.gz ZGANQWGHTHDZAG-ZETCQYMHSA-N 1 1 172.228 -0.660 10 30 ABEEMO C=C(C)[C@H](CO)[N@@H+](C)CC(N)=O 929263599 630865919 /nfs/dbraw/zinc/86/59/19/630865919.db2.gz ZGANQWGHTHDZAG-ZETCQYMHSA-N 1 1 172.228 -0.660 10 30 ABEEMO C=C[C@@H](O)C(=O)NC[C@H]1CC[N@@H+]1CC 922158726 630867267 /nfs/dbraw/zinc/86/72/67/630867267.db2.gz KHBQSRUJLNLFJC-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](O)C(=O)NC[C@H]1CC[N@@H+]1CC 922158720 630868997 /nfs/dbraw/zinc/86/89/97/630868997.db2.gz KHBQSRUJLNLFJC-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@@H](O)C(=O)NC[C@@H]1CC[N@@H+]1CC 922158723 630869671 /nfs/dbraw/zinc/86/96/71/630869671.db2.gz KHBQSRUJLNLFJC-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](O)C(=O)NC[C@@H]1CC[N@@H+]1CC 922158724 630870185 /nfs/dbraw/zinc/87/01/85/630870185.db2.gz KHBQSRUJLNLFJC-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO CN(CC[N@@H+](C)CCO)C(=O)CC#N 701060241 630884542 /nfs/dbraw/zinc/88/45/42/630884542.db2.gz HTTRFONRUMSVQT-UHFFFAOYSA-N 1 1 199.254 -0.717 10 30 ABEEMO C#CCOCC[NH+]1CCN(OC)CC1 852143438 630980622 /nfs/dbraw/zinc/98/06/22/630980622.db2.gz BMENWFIVLHPARR-UHFFFAOYSA-N 1 1 198.266 -0.185 10 30 ABEEMO C#CC[N@@H+]1CC[C@](OC)(C(=O)OC)C1 859561664 631002018 /nfs/dbraw/zinc/00/20/18/631002018.db2.gz NDPYXINWCOGQLD-SNVBAGLBSA-N 1 1 197.234 -0.117 10 30 ABEEMO C#CC[N@@H+]1CC[C@@](OC)(C(=O)OC)C1 859561647 631002205 /nfs/dbraw/zinc/00/22/05/631002205.db2.gz NDPYXINWCOGQLD-JTQLQIEISA-N 1 1 197.234 -0.117 10 30 ABEEMO C=CC[C@H](C)[N@H+]1C[C@H](O)C[C@H]1C(N)=O 879033050 631011182 /nfs/dbraw/zinc/01/11/82/631011182.db2.gz IIDONYQBEGDALY-YIZRAAEISA-N 1 1 198.266 -0.129 10 30 ABEEMO C=CC[C@@H](C)[N@H+]1C[C@H](O)C[C@H]1C(N)=O 879033049 631011216 /nfs/dbraw/zinc/01/12/16/631011216.db2.gz IIDONYQBEGDALY-HLTSFMKQSA-N 1 1 198.266 -0.129 10 30 ABEEMO C=C(C)[C@@H](CO)[N@@H+](C)CCO 929245627 631086644 /nfs/dbraw/zinc/08/66/44/631086644.db2.gz ZGSZTYQPFQCDDZ-MRVPVSSYSA-N 1 1 159.229 -0.153 10 30 ABEEMO C=C(C)[C@H](CO)[N@@H+](C)CCO 929245630 631086916 /nfs/dbraw/zinc/08/69/16/631086916.db2.gz ZGSZTYQPFQCDDZ-QMMMGPOBSA-N 1 1 159.229 -0.153 10 30 ABEEMO C[N@@H+](C[C@H](O)CC#N)C(C)(C)CO 929674237 631097263 /nfs/dbraw/zinc/09/72/63/631097263.db2.gz FUYCTYUSMGVVOL-MRVPVSSYSA-N 1 1 186.255 -0.036 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H](O)[C@@H](C)O 929759420 631101334 /nfs/dbraw/zinc/10/13/34/631101334.db2.gz ZAEPITLYGXPTQC-ZJUUUORDSA-N 1 1 181.235 -0.704 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H](O)[C@H](C)O 929759418 631101416 /nfs/dbraw/zinc/10/14/16/631101416.db2.gz ZAEPITLYGXPTQC-UWVGGRQHSA-N 1 1 181.235 -0.704 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H](O)[C@@H](C)O 929759417 631101761 /nfs/dbraw/zinc/10/17/61/631101761.db2.gz ZAEPITLYGXPTQC-NXEZZACHSA-N 1 1 181.235 -0.704 10 30 ABEEMO C#CC[N@H+](CC)C[C@@H](O)CO 929789611 631101925 /nfs/dbraw/zinc/10/19/25/631101925.db2.gz XMIOGRJHFIBOJN-MRVPVSSYSA-N 1 1 157.213 -0.705 10 30 ABEEMO N#CCC[N@H+](CC1CC1)C[C@@H](O)CO 929775604 631102251 /nfs/dbraw/zinc/10/22/51/631102251.db2.gz OODRXHFCYITCQC-SNVBAGLBSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#CCC[N@@H+](CC1CC1)C[C@@H](O)CO 929775604 631102254 /nfs/dbraw/zinc/10/22/54/631102254.db2.gz OODRXHFCYITCQC-SNVBAGLBSA-N 1 1 198.266 -0.035 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H](O)[C@H](C)O 929759419 631102668 /nfs/dbraw/zinc/10/26/68/631102668.db2.gz ZAEPITLYGXPTQC-VHSXEESVSA-N 1 1 181.235 -0.704 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+](C)[C@@H]1CCNC1=O 930106532 631106616 /nfs/dbraw/zinc/10/66/16/631106616.db2.gz ZPYZOPWFPLBCSK-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO CC[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@@H]1O 930130457 631107062 /nfs/dbraw/zinc/10/70/62/631107062.db2.gz MPGXKXYXZSGRMA-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1O 930130459 631107284 /nfs/dbraw/zinc/10/72/84/631107284.db2.gz MPGXKXYXZSGRMA-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+](C)[C@H]1CCNC1=O 930106528 631107321 /nfs/dbraw/zinc/10/73/21/631107321.db2.gz ZPYZOPWFPLBCSK-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO CC[C@H]1C[N@@H+](C[C@H](O)CC#N)C[C@@H]1O 930130456 631107673 /nfs/dbraw/zinc/10/76/73/631107673.db2.gz MPGXKXYXZSGRMA-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+](C)[C@@H]1CCNC1=O 930106527 631107942 /nfs/dbraw/zinc/10/79/42/631107942.db2.gz ZPYZOPWFPLBCSK-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+](C)[C@H]1CCNC1=O 930106530 631108592 /nfs/dbraw/zinc/10/85/92/631108592.db2.gz ZPYZOPWFPLBCSK-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO CC[C@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1O 930130458 631108622 /nfs/dbraw/zinc/10/86/22/631108622.db2.gz MPGXKXYXZSGRMA-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C=CCC[N@H+](C)C[C@H](O)CO 930252893 631109497 /nfs/dbraw/zinc/10/94/97/631109497.db2.gz HBIXUVOPLBRPEB-QMMMGPOBSA-N 1 1 159.229 -0.153 10 30 ABEEMO C=CCC[N@H+](C)C[C@@H](O)CO 930252892 631110196 /nfs/dbraw/zinc/11/01/96/631110196.db2.gz HBIXUVOPLBRPEB-MRVPVSSYSA-N 1 1 159.229 -0.153 10 30 ABEEMO C[C@@H]1C[C@@H](O)C[N@@H+](C[C@H](O)CC#N)C1 930670854 631113809 /nfs/dbraw/zinc/11/38/09/631113809.db2.gz MJCKDYJKOZUUEJ-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC1(C(N)=O)C[NH+](C[C@H](O)CC#N)C1 930808810 631114555 /nfs/dbraw/zinc/11/45/55/631114555.db2.gz DFSAWWHJXUXUDU-SSDOTTSWSA-N 1 1 197.238 -0.932 10 30 ABEEMO C#C[C@@H]1CCC[N@H+](C[C@H](O)CO)C1 930887005 631115863 /nfs/dbraw/zinc/11/58/63/631115863.db2.gz VMHTXGULSDQZEU-ZJUUUORDSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#C[C@@H]1CCC[N@H+](C[C@@H](O)CO)C1 930887002 631116350 /nfs/dbraw/zinc/11/63/50/631116350.db2.gz VMHTXGULSDQZEU-NXEZZACHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#C[C@H]1CCC[N@H+](C[C@H](O)CO)C1 930887003 631116875 /nfs/dbraw/zinc/11/68/75/631116875.db2.gz VMHTXGULSDQZEU-UWVGGRQHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#C[C@H]1CCC[N@H+](C[C@@H](O)CO)C1 930887004 631117024 /nfs/dbraw/zinc/11/70/24/631117024.db2.gz VMHTXGULSDQZEU-VHSXEESVSA-N 1 1 183.251 -0.315 10 30 ABEEMO C[C@H](O)[C@@H](O)C[N@@H+]1CC[C@](C)(C#N)C1 931062539 631119599 /nfs/dbraw/zinc/11/95/99/631119599.db2.gz KSMFBGGXPULDOV-LPEHRKFASA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@@H](O)C[N@H+]1CC[C@](C)(C#N)C1 931062539 631119602 /nfs/dbraw/zinc/11/96/02/631119602.db2.gz KSMFBGGXPULDOV-LPEHRKFASA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@@H](O)C[N@@H+]1CC[C@@](C)(C#N)C1 931062537 631120136 /nfs/dbraw/zinc/12/01/36/631120136.db2.gz KSMFBGGXPULDOV-GUBZILKMSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@@H](O)C[N@H+]1CC[C@@](C)(C#N)C1 931062537 631120140 /nfs/dbraw/zinc/12/01/40/631120140.db2.gz KSMFBGGXPULDOV-GUBZILKMSA-N 1 1 198.266 -0.036 10 30 ABEEMO C#CC1(O)CC[NH+](CC[N+](=O)[O-])CC1 931153555 631120187 /nfs/dbraw/zinc/12/01/87/631120187.db2.gz INGXQWXYNIPUQH-UHFFFAOYSA-N 1 1 198.222 -0.277 10 30 ABEEMO C[C@H](O)[C@H](O)C[N@@H+]1CC[C@](C)(C#N)C1 931062538 631120767 /nfs/dbraw/zinc/12/07/67/631120767.db2.gz KSMFBGGXPULDOV-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@H](O)C[N@H+]1CC[C@](C)(C#N)C1 931062538 631120768 /nfs/dbraw/zinc/12/07/68/631120768.db2.gz KSMFBGGXPULDOV-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@H](O)C[N@@H+]1CC[C@@](C)(C#N)C1 931062536 631120957 /nfs/dbraw/zinc/12/09/57/631120957.db2.gz KSMFBGGXPULDOV-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@H](O)C[N@H+]1CC[C@@](C)(C#N)C1 931062536 631120958 /nfs/dbraw/zinc/12/09/58/631120958.db2.gz KSMFBGGXPULDOV-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@H](O)CO)[C@@H]1CCC[C@H]1C#N 931473592 631123614 /nfs/dbraw/zinc/12/36/14/631123614.db2.gz AOKHCWFUNMZLSN-LPEHRKFASA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@H](O)CO)[C@@H]1CCC[C@H]1C#N 931473592 631123617 /nfs/dbraw/zinc/12/36/17/631123617.db2.gz AOKHCWFUNMZLSN-LPEHRKFASA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@@H](O)CO)[C@H]1CCC[C@@H]1C#N 931473588 631124008 /nfs/dbraw/zinc/12/40/08/631124008.db2.gz AOKHCWFUNMZLSN-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@@H](O)CO)[C@H]1CCC[C@@H]1C#N 931473588 631124011 /nfs/dbraw/zinc/12/40/11/631124011.db2.gz AOKHCWFUNMZLSN-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@H](O)CO)[C@@H]1CCC[C@@H]1C#N 931473591 631124159 /nfs/dbraw/zinc/12/41/59/631124159.db2.gz AOKHCWFUNMZLSN-KXUCPTDWSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@H](O)CO)[C@@H]1CCC[C@@H]1C#N 931473591 631124163 /nfs/dbraw/zinc/12/41/63/631124163.db2.gz AOKHCWFUNMZLSN-KXUCPTDWSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@@H](O)CO)[C@H]1CCC[C@H]1C#N 931473587 631124417 /nfs/dbraw/zinc/12/44/17/631124417.db2.gz AOKHCWFUNMZLSN-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@@H](O)CO)[C@H]1CCC[C@H]1C#N 931473587 631124419 /nfs/dbraw/zinc/12/44/19/631124419.db2.gz AOKHCWFUNMZLSN-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@H](O)CO)[C@H]1CCC[C@@H]1C#N 931473594 631124602 /nfs/dbraw/zinc/12/46/02/631124602.db2.gz AOKHCWFUNMZLSN-UTLUCORTSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@H](O)CO)[C@H]1CCC[C@@H]1C#N 931473594 631124605 /nfs/dbraw/zinc/12/46/05/631124605.db2.gz AOKHCWFUNMZLSN-UTLUCORTSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@@H](O)CO)[C@@H]1CCC[C@@H]1C#N 931473593 631124742 /nfs/dbraw/zinc/12/47/42/631124742.db2.gz AOKHCWFUNMZLSN-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@@H](O)CO)[C@@H]1CCC[C@@H]1C#N 931473593 631124745 /nfs/dbraw/zinc/12/47/45/631124745.db2.gz AOKHCWFUNMZLSN-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@@H](O)CO)[C@@H]1CCC[C@H]1C#N 931473590 631124994 /nfs/dbraw/zinc/12/49/94/631124994.db2.gz AOKHCWFUNMZLSN-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@@H](O)CO)[C@@H]1CCC[C@H]1C#N 931473590 631124995 /nfs/dbraw/zinc/12/49/95/631124995.db2.gz AOKHCWFUNMZLSN-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@H+](C[C@H](O)CO)[C@H]1CCC[C@H]1C#N 931473589 631125078 /nfs/dbraw/zinc/12/50/78/631125078.db2.gz AOKHCWFUNMZLSN-GUBZILKMSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[N@@H+](C[C@H](O)CO)[C@H]1CCC[C@H]1C#N 931473589 631125079 /nfs/dbraw/zinc/12/50/79/631125079.db2.gz AOKHCWFUNMZLSN-GUBZILKMSA-N 1 1 198.266 -0.036 10 30 ABEEMO C#CC[N@@H+]1CCC(OC)(OC)[C@H](O)C1 931642720 631125961 /nfs/dbraw/zinc/12/59/61/631125961.db2.gz YKZYWAIAFLHBOQ-SECBINFHSA-N 1 1 199.250 -0.325 10 30 ABEEMO C#CC[N@@H+]1CCC(OC)(OC)[C@@H](O)C1 931642722 631126017 /nfs/dbraw/zinc/12/60/17/631126017.db2.gz YKZYWAIAFLHBOQ-VIFPVBQESA-N 1 1 199.250 -0.325 10 30 ABEEMO C#CC[C@H]1CC[N@H+](C[C@@H](O)CO)C1 931715345 631127280 /nfs/dbraw/zinc/12/72/80/631127280.db2.gz TVSGUUQZNMKRCO-VHSXEESVSA-N 1 1 183.251 -0.315 10 30 ABEEMO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1CO 931744885 631127466 /nfs/dbraw/zinc/12/74/66/631127466.db2.gz CHGRPMDDIVXBDM-KXUCPTDWSA-N 1 1 198.266 -0.179 10 30 ABEEMO C#CC[C@@H]1CC[N@H+](C[C@H](O)CO)C1 931715346 631127689 /nfs/dbraw/zinc/12/76/89/631127689.db2.gz TVSGUUQZNMKRCO-ZJUUUORDSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CC[C@H]1CC[N@H+](C[C@H](O)CO)C1 931715344 631127760 /nfs/dbraw/zinc/12/77/60/631127760.db2.gz TVSGUUQZNMKRCO-UWVGGRQHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CC[C@@H]1CC[N@H+](C[C@@H](O)CO)C1 931715343 631127936 /nfs/dbraw/zinc/12/79/36/631127936.db2.gz TVSGUUQZNMKRCO-NXEZZACHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CC[N@@H+](C[C@@H](O)CO)C(C)C 932384261 631130311 /nfs/dbraw/zinc/13/03/11/631130311.db2.gz OVLXKVGRIZWBLI-SECBINFHSA-N 1 1 171.240 -0.317 10 30 ABEEMO C#CC[N@H+](CC(=O)NC(N)=O)C(C)C 932387031 631134183 /nfs/dbraw/zinc/13/41/83/631134183.db2.gz VPAAJNJTWQMPQI-UHFFFAOYSA-N 1 1 197.238 -0.475 10 30 ABEEMO C#CC[N@@H+](CC(=O)NC(N)=O)C(C)C 932387031 631134185 /nfs/dbraw/zinc/13/41/85/631134185.db2.gz VPAAJNJTWQMPQI-UHFFFAOYSA-N 1 1 197.238 -0.475 10 30 ABEEMO C#C[C@@H]1CCCC[N@H+]1CC(N)=O 934508635 631147501 /nfs/dbraw/zinc/14/75/01/631147501.db2.gz DYYSXOJMYPJQSH-MRVPVSSYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#C[C@@H]1CCCC[N@@H+]1CC(N)=O 934508635 631147503 /nfs/dbraw/zinc/14/75/03/631147503.db2.gz DYYSXOJMYPJQSH-MRVPVSSYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#C[C@@H]1CCCC[N@@H+]1C[C@H](O)CO 934508448 631147755 /nfs/dbraw/zinc/14/77/55/631147755.db2.gz ANHACUIYSZOPNE-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#C[C@H]1CCCC[N@@H+]1C[C@H](O)CO 934508447 631148117 /nfs/dbraw/zinc/14/81/17/631148117.db2.gz ANHACUIYSZOPNE-UWVGGRQHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#C[C@H]1CCCC[N@H+]1CC(N)=O 934508647 631148257 /nfs/dbraw/zinc/14/82/57/631148257.db2.gz DYYSXOJMYPJQSH-QMMMGPOBSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#C[C@H]1CCCC[N@@H+]1CC(N)=O 934508647 631148259 /nfs/dbraw/zinc/14/82/59/631148259.db2.gz DYYSXOJMYPJQSH-QMMMGPOBSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#CCC[N@H+]1CCOC[C@@H]1CO 159230601 631154667 /nfs/dbraw/zinc/15/46/67/631154667.db2.gz ZHIISETUAPILTH-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CCC[N@@H+]1CCOC[C@@H]1CO 159230601 631154668 /nfs/dbraw/zinc/15/46/68/631154668.db2.gz ZHIISETUAPILTH-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CC[N@@H+]1C[C@H]2[C@@H](C1)OCCN2C 306168208 631167621 /nfs/dbraw/zinc/16/76/21/631167621.db2.gz JPYHAKLHZHUDJX-VHSXEESVSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CC[N@H+]1C[C@H]2[C@@H](C1)OCCN2C 306168208 631167623 /nfs/dbraw/zinc/16/76/23/631167623.db2.gz JPYHAKLHZHUDJX-VHSXEESVSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CCC[N@@H+]1C[C@H](O)C[C@@H]1CO 306186836 631168100 /nfs/dbraw/zinc/16/81/00/631168100.db2.gz KPBFFVMICVGKLD-RKDXNWHRSA-N 1 1 169.224 -0.563 10 30 ABEEMO C#CCNC(=O)C[N@H+]1CC[C@H]2C[C@H]21 306230519 631168660 /nfs/dbraw/zinc/16/86/60/631168660.db2.gz ANABHKSKLCBXMF-DTWKUNHWSA-N 1 1 178.235 -0.170 10 30 ABEEMO C#CC(=O)N1C[C@H]2C[N@H+](C)C[C@H]2C1 306189525 1224246388 /nfs/dbraw/zinc/24/63/88/1224246388.db2.gz VUOAAHKFCSFZPM-DTORHVGOSA-N 1 1 178.235 -0.360 10 30 ABEEMO CC[C@H](CC#N)[N@@H+]1C[C@@H](O)[C@@H](CO)C1 316002305 1224301411 /nfs/dbraw/zinc/30/14/11/1224301411.db2.gz BGFFAFIBNGAPPR-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@H+]1C[C@@H](O)[C@@H](CO)C1 316002305 1224301418 /nfs/dbraw/zinc/30/14/18/1224301418.db2.gz BGFFAFIBNGAPPR-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@H+]1C[C@@H](CO)[C@@H](O)C1 316002302 1224301509 /nfs/dbraw/zinc/30/15/09/1224301509.db2.gz BGFFAFIBNGAPPR-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316002302 1224301516 /nfs/dbraw/zinc/30/15/16/1224301516.db2.gz BGFFAFIBNGAPPR-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@@H+]1C[C@H](O)[C@@H](CO)C1 316002303 1224302012 /nfs/dbraw/zinc/30/20/12/1224302012.db2.gz BGFFAFIBNGAPPR-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@H+]1C[C@H](O)[C@@H](CO)C1 316002303 1224302021 /nfs/dbraw/zinc/30/20/21/1224302021.db2.gz BGFFAFIBNGAPPR-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@@H+]1C[C@@H](O)[C@H](CO)C1 316002304 1224302102 /nfs/dbraw/zinc/30/21/02/1224302102.db2.gz BGFFAFIBNGAPPR-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC[C@H](CC#N)[N@H+]1C[C@@H](O)[C@H](CO)C1 316002304 1224302109 /nfs/dbraw/zinc/30/21/09/1224302109.db2.gz BGFFAFIBNGAPPR-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C=CC[N@H+](C)C[C@H](O)C(=O)OC 379325782 1224307290 /nfs/dbraw/zinc/30/72/90/1224307290.db2.gz DVJCVFSFXRJGSB-ZETCQYMHSA-N 1 1 173.212 -0.362 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)C(=O)OC 379328750 1224308491 /nfs/dbraw/zinc/30/84/91/1224308491.db2.gz QZOPQRNPUWXDRX-ZETCQYMHSA-N 1 1 171.196 -0.915 10 30 ABEEMO N#CC[C@H]1CCC[N@H+](C[C@@H](O)CO)C1 397666270 1224336555 /nfs/dbraw/zinc/33/65/55/1224336555.db2.gz GUNOPKMNPTTZOU-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#CC[C@@H]1CCC[N@H+](C[C@@H](O)CO)C1 397666274 1224336791 /nfs/dbraw/zinc/33/67/91/1224336791.db2.gz GUNOPKMNPTTZOU-VHSXEESVSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[N@@H+](C[C@H](O)CC#N)CC1(CO)CC1 1119840968 1224365778 /nfs/dbraw/zinc/36/57/78/1224365778.db2.gz QFYYNNNEIZVLOM-SECBINFHSA-N 1 1 198.266 -0.035 10 30 ABEEMO N#CC[C@@H](O)C[N@H+]1CCC2(COC2)C1 1119809079 1224366824 /nfs/dbraw/zinc/36/68/24/1224366824.db2.gz KJLZGXAOWAPCEY-SECBINFHSA-N 1 1 196.250 -0.017 10 30 ABEEMO C#CC[N@@H+](CC1CC1)C[C@@H](O)CO 1334626016 1224459657 /nfs/dbraw/zinc/45/96/57/1224459657.db2.gz NSUBCKIARIZXRM-SNVBAGLBSA-N 1 1 183.251 -0.315 10 30 ABEEMO C[NH+](C)CC(=O)N1CCC[C@@H]1C=O 685947380 537819463 /nfs/dbraw/zinc/81/94/63/537819463.db2.gz KEAYDOVBPYSOBZ-MRVPVSSYSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[NH+](C)CC(=O)N1CCC[C@H]1C=O 685947384 537820478 /nfs/dbraw/zinc/82/04/78/537820478.db2.gz KEAYDOVBPYSOBZ-QMMMGPOBSA-N 1 1 184.239 -0.262 10 30 ABEEMO COCC1(C#N)C[NH2+]C1 685951465 537832942 /nfs/dbraw/zinc/83/29/42/537832942.db2.gz ABCJMTIVLFXYSE-UHFFFAOYSA-N 1 1 126.159 -0.254 10 30 ABEEMO COC(=O)C#CC[NH+](C)C 259501004 538290654 /nfs/dbraw/zinc/29/06/54/538290654.db2.gz YSZYFYCYIFUUMD-UHFFFAOYSA-N 1 1 141.170 -0.276 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](OC)C[C@H]1C(N)=O 378746579 538334721 /nfs/dbraw/zinc/33/47/21/538334721.db2.gz RRRLNQHXFDPHDS-YUMQZZPRSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=CC[N@H+]1C[C@@H](OC)C[C@H]1C(N)=O 378746579 538334723 /nfs/dbraw/zinc/33/47/23/538334723.db2.gz RRRLNQHXFDPHDS-YUMQZZPRSA-N 1 1 184.239 -0.253 10 30 ABEEMO C=CCCC[N@@H+]1CC[C@](O)(C(N)=O)C1 381559633 541339641 /nfs/dbraw/zinc/33/96/41/541339641.db2.gz FMFNABHSBWEQQC-SNVBAGLBSA-N 1 1 198.266 -0.125 10 30 ABEEMO C=CCCC[N@@H+]1CC[C@@](O)(C(N)=O)C1 381559630 541339703 /nfs/dbraw/zinc/33/97/03/541339703.db2.gz FMFNABHSBWEQQC-JTQLQIEISA-N 1 1 198.266 -0.125 10 30 ABEEMO C#CC[N@H+](C)C[C@H]1CCC(=O)N1 306757752 757075399 /nfs/dbraw/zinc/07/53/99/757075399.db2.gz SWIFJLSUKJAIDP-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC(=O)NCCn1cc[nH+]c1C 306780276 757076749 /nfs/dbraw/zinc/07/67/49/757076749.db2.gz CTZFUQSTGHKRAX-UHFFFAOYSA-N 1 1 177.207 -0.059 10 30 ABEEMO CC(C)[N@@H+](C)CCNC/C(N)=N/O 70606261 571686456 /nfs/dbraw/zinc/68/64/56/571686456.db2.gz ZJUCVYFGXVBTFV-UHFFFAOYSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[N+](=O)C[C@@H]1OC(C)(C)O[C@@H]1CO 687757480 571954278 /nfs/dbraw/zinc/95/42/78/571954278.db2.gz LEAPHNKYGMPEOG-VCAAHWCXSA-N 1 1 189.211 -0.290 10 30 ABEEMO CCN(CC)CCNC(N)=[NH+]N 78720708 571833449 /nfs/dbraw/zinc/83/34/49/571833449.db2.gz ZJUYTOZCYFGUFP-UHFFFAOYSA-N 1 1 173.264 -0.894 10 30 ABEEMO C#CCCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405261538 757198968 /nfs/dbraw/zinc/19/89/68/757198968.db2.gz NHYUGCMGMCDTRJ-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C=C(C)[C@@H](NN)[C@H]1C[N@H+](C)CCO1 234349421 572003214 /nfs/dbraw/zinc/00/32/14/572003214.db2.gz BVQQLPGFSLRJNV-RKDXNWHRSA-N 1 1 185.271 -0.275 10 30 ABEEMO C=C(C)[C@@H](NN)[C@H]1C[N@@H+](C)CCO1 234349421 572003217 /nfs/dbraw/zinc/00/32/17/572003217.db2.gz BVQQLPGFSLRJNV-RKDXNWHRSA-N 1 1 185.271 -0.275 10 30 ABEEMO C#CCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 405250053 757212489 /nfs/dbraw/zinc/21/24/89/757212489.db2.gz HTBCGVXWGOGTMR-VHSXEESVSA-N 1 1 180.251 -0.630 10 30 ABEEMO C=CC[N@@H+]1C[C@H](C)CNC(=O)[C@H]1CO 219684635 572023400 /nfs/dbraw/zinc/02/34/00/572023400.db2.gz YJBUGLGTAUYQTL-RKDXNWHRSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@H+]1C[C@H](C)CNC(=O)[C@H]1CO 219684635 572023403 /nfs/dbraw/zinc/02/34/03/572023403.db2.gz YJBUGLGTAUYQTL-RKDXNWHRSA-N 1 1 198.266 -0.399 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H](CO)[C@H]1CO 642867835 757282049 /nfs/dbraw/zinc/28/20/49/757282049.db2.gz AXELHPDDDUWIHG-VHSXEESVSA-N 1 1 183.251 -0.315 10 30 ABEEMO CC#CCC[N@H+]1CC[C@@H](O)[C@@H](O)C1 686241049 757308390 /nfs/dbraw/zinc/30/83/90/757308390.db2.gz FDQVBMCMFGZHNP-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CCC[N@@H+]1CCN(C)[C@@H](CO)C1 687588827 757314013 /nfs/dbraw/zinc/31/40/13/757314013.db2.gz CGGHZMXUHZPWIX-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCCN1CC[N@@H+](C)[C@@H](CO)C1 687588827 757314022 /nfs/dbraw/zinc/31/40/22/757314022.db2.gz CGGHZMXUHZPWIX-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCCN1CC[N@H+](C)[C@@H](CO)C1 687588827 757314029 /nfs/dbraw/zinc/31/40/29/757314029.db2.gz CGGHZMXUHZPWIX-SNVBAGLBSA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCC[N@@H+]1CCN(C)[C@H](CO)C1 687588823 757315830 /nfs/dbraw/zinc/31/58/30/757315830.db2.gz CGGHZMXUHZPWIX-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCCN1CC[N@@H+](C)[C@H](CO)C1 687588823 757315845 /nfs/dbraw/zinc/31/58/45/757315845.db2.gz CGGHZMXUHZPWIX-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCCN1CC[N@H+](C)[C@H](CO)C1 687588823 757315861 /nfs/dbraw/zinc/31/58/61/757315861.db2.gz CGGHZMXUHZPWIX-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C#CCC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 687697278 757320678 /nfs/dbraw/zinc/32/06/78/757320678.db2.gz JXZZZOOMAOSALR-BDAKNGLRSA-N 1 1 169.224 -0.563 10 30 ABEEMO CC#CC(=O)N(C)CC[N@@H+](C)CCO 691273710 757358013 /nfs/dbraw/zinc/35/80/13/757358013.db2.gz UDPRXWVNJQOFBG-UHFFFAOYSA-N 1 1 198.266 -0.608 10 30 ABEEMO C=C(C[N@@H+]1CC[C@@H](C[NH3+])C1)C(=O)[O-] 69907919 572157506 /nfs/dbraw/zinc/15/75/06/572157506.db2.gz RWFDPZFWTBFLQA-QMMMGPOBSA-N 1 1 184.239 -0.092 10 30 ABEEMO C[C@@H]([NH2+]C[C@H](O)C(F)F)/C(N)=N/O 235185504 572207344 /nfs/dbraw/zinc/20/73/44/572207344.db2.gz DFJUMOADFFBCTC-DMTCNVIQSA-N 1 1 197.185 -0.663 10 30 ABEEMO C[C@]1(C#N)CC[N@H+](C[C@@H](O)CO)C1 694552489 757400952 /nfs/dbraw/zinc/40/09/52/757400952.db2.gz QPGFAHLSTXOKLH-RKDXNWHRSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@]1(C#N)CC[N@@H+](C[C@@H](O)CO)C1 694552489 757400974 /nfs/dbraw/zinc/40/09/74/757400974.db2.gz QPGFAHLSTXOKLH-RKDXNWHRSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@@]1(C#N)CC[N@H+](C[C@H](O)CO)C1 694552487 757402574 /nfs/dbraw/zinc/40/25/74/757402574.db2.gz QPGFAHLSTXOKLH-IUCAKERBSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@@]1(C#N)CC[N@@H+](C[C@H](O)CO)C1 694552487 757402591 /nfs/dbraw/zinc/40/25/91/757402591.db2.gz QPGFAHLSTXOKLH-IUCAKERBSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@@]1(C#N)CC[N@H+](C[C@@H](O)CO)C1 694552485 757406411 /nfs/dbraw/zinc/40/64/11/757406411.db2.gz QPGFAHLSTXOKLH-BDAKNGLRSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@@]1(C#N)CC[N@@H+](C[C@@H](O)CO)C1 694552485 757406431 /nfs/dbraw/zinc/40/64/31/757406431.db2.gz QPGFAHLSTXOKLH-BDAKNGLRSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@]1(C#N)CC[N@H+](C[C@H](O)CO)C1 694552486 757408063 /nfs/dbraw/zinc/40/80/63/757408063.db2.gz QPGFAHLSTXOKLH-DTWKUNHWSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[C@]1(C#N)CC[N@@H+](C[C@H](O)CO)C1 694552486 757408074 /nfs/dbraw/zinc/40/80/74/757408074.db2.gz QPGFAHLSTXOKLH-DTWKUNHWSA-N 1 1 184.239 -0.425 10 30 ABEEMO C[N@@H+]1CCC(=NOCC(N)=O)C1 307997946 572361478 /nfs/dbraw/zinc/36/14/78/572361478.db2.gz XJOWZQDTVJJMFF-UHFFFAOYSA-N 1 1 171.200 -0.820 10 30 ABEEMO C[N@H+]1CCC(=NOCC(N)=O)C1 307997946 572361480 /nfs/dbraw/zinc/36/14/80/572361480.db2.gz XJOWZQDTVJJMFF-UHFFFAOYSA-N 1 1 171.200 -0.820 10 30 ABEEMO C[C@@H](C#N)C[N@H+]1CC[C@@H](C(N)=O)C1 235446341 573040170 /nfs/dbraw/zinc/04/01/70/573040170.db2.gz MLELGNWOFXHOJA-JGVFFNPUSA-N 1 1 181.239 -0.047 10 30 ABEEMO C[C@H]1[NH2+]CCN(CC#N)C1=O 82476268 573059872 /nfs/dbraw/zinc/05/98/72/573059872.db2.gz IZFFQKHSQMJYGE-ZCFIWIBFSA-N 1 1 153.185 -0.670 10 30 ABEEMO C[N@@H+]1CCc2c([nH]c(=O)n2CC#N)C1 74269969 572522610 /nfs/dbraw/zinc/52/26/10/572522610.db2.gz TWCLQHHEGZKLHN-UHFFFAOYSA-N 1 1 192.222 -0.312 10 30 ABEEMO C[N@H+]1CCc2c([nH]c(=O)n2CC#N)C1 74269969 572522612 /nfs/dbraw/zinc/52/26/12/572522612.db2.gz TWCLQHHEGZKLHN-UHFFFAOYSA-N 1 1 192.222 -0.312 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](CNC(N)=O)C1 307408277 572534334 /nfs/dbraw/zinc/53/43/34/572534334.db2.gz FWVCAZPQVAMQRS-MRVPVSSYSA-N 1 1 181.239 -0.390 10 30 ABEEMO C#CCONC(=O)[C@@]1(C)CC[NH2+]C1 307407628 572534368 /nfs/dbraw/zinc/53/43/68/572534368.db2.gz LPBZGQQIFYVBHN-VIFPVBQESA-N 1 1 182.223 -0.333 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@](O)(CO)C1 307435932 572537328 /nfs/dbraw/zinc/53/73/28/572537328.db2.gz OPDQKCLDCLYKME-VIFPVBQESA-N 1 1 169.224 -0.561 10 30 ABEEMO C=CC[N@@H+]1CCC[C@](O)(CO)C1 306325968 572611937 /nfs/dbraw/zinc/61/19/37/572611937.db2.gz HWFBFSYUSOKCCA-SECBINFHSA-N 1 1 171.240 -0.008 10 30 ABEEMO C#CCCNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 306390659 572611973 /nfs/dbraw/zinc/61/19/73/572611973.db2.gz WPJCMDRJXPKYMW-BDAKNGLRSA-N 1 1 196.250 -0.497 10 30 ABEEMO C#CC[N@@H+](C)CCNC(N)=O 307676092 572639457 /nfs/dbraw/zinc/63/94/57/572639457.db2.gz HIQQNXHSKWWRLT-UHFFFAOYSA-N 1 1 155.201 -0.780 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H]1COCCO1 827948023 757498255 /nfs/dbraw/zinc/49/82/55/757498255.db2.gz FLUBFNSQDVMYIO-LLVKDONJSA-N 1 1 193.246 -0.030 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H]1COCCO1 827948025 757498610 /nfs/dbraw/zinc/49/86/10/757498610.db2.gz FLUBFNSQDVMYIO-NSHDSACASA-N 1 1 193.246 -0.030 10 30 ABEEMO C[C@@H](C(N)=O)[N@@H+]1CCC[C@H](C=O)C1 54219355 572660497 /nfs/dbraw/zinc/66/04/97/572660497.db2.gz ZTLUNUGSWWFWQA-YUMQZZPRSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[C@@H](C(N)=O)[N@H+]1CCC[C@H](C=O)C1 54219355 572660500 /nfs/dbraw/zinc/66/05/00/572660500.db2.gz ZTLUNUGSWWFWQA-YUMQZZPRSA-N 1 1 184.239 -0.229 10 30 ABEEMO NC(=O)CNN=C1C[N@@H+]2CCC[C@H]1C2 863108388 757507694 /nfs/dbraw/zinc/50/76/94/757507694.db2.gz QFRRJDHOLQBJGL-ZETCQYMHSA-N 1 1 196.254 -0.857 10 30 ABEEMO C=CC[NH2+]C/C(N)=N\O 70199659 572662466 /nfs/dbraw/zinc/66/24/66/572662466.db2.gz MTCYRHZRQVTPIN-UHFFFAOYSA-N 1 1 129.163 -0.492 10 30 ABEEMO C=CC[NH2+]Cc1nnnn1C 307656824 572676571 /nfs/dbraw/zinc/67/65/71/572676571.db2.gz QXRABRJMTAAFGE-UHFFFAOYSA-N 1 1 153.189 -0.514 10 30 ABEEMO CC(=[NH+]n1cnnc1)[C@H]1COCCO1 1116267459 757584146 /nfs/dbraw/zinc/58/41/46/757584146.db2.gz WZGLMOXXVQRBHI-MRVPVSSYSA-N 1 1 196.210 -0.083 10 30 ABEEMO CC(=[NH+]n1cnnc1)[C@@H]1COCCO1 1116267460 757593348 /nfs/dbraw/zinc/59/33/48/757593348.db2.gz WZGLMOXXVQRBHI-QMMMGPOBSA-N 1 1 196.210 -0.083 10 30 ABEEMO C#CCCC[N@H+](C)C(CO)CO 308114711 572946927 /nfs/dbraw/zinc/94/69/27/572946927.db2.gz LVLGQRWYMBKYIK-UHFFFAOYSA-N 1 1 171.240 -0.315 10 30 ABEEMO Cc1c[nH+]cn1CC(=O)NCC#N 1118817130 757712135 /nfs/dbraw/zinc/71/21/35/757712135.db2.gz XUNNBRPRLIYQHO-UHFFFAOYSA-N 1 1 178.195 -0.169 10 30 ABEEMO NC1=[NH+]N[C@@H](S)S1 104586890 573041806 /nfs/dbraw/zinc/04/18/06/573041806.db2.gz MZXSQUULJXQWHL-REOHCLBHSA-N 1 1 135.217 -0.234 10 30 ABEEMO C[N@H+]1CC[C@H](CC(=O)NO)C1 1119517255 757769900 /nfs/dbraw/zinc/76/99/00/757769900.db2.gz QCWRIKGLRQEXKG-ZCFIWIBFSA-N 1 1 158.201 -0.166 10 30 ABEEMO C#CC[N@@H+]1CCN2C(=O)CC[C@H]2C1 123516792 573049860 /nfs/dbraw/zinc/04/98/60/573049860.db2.gz IBIJANJOSJXRQC-VIFPVBQESA-N 1 1 178.235 -0.074 10 30 ABEEMO C#CC[N@H+]1CCN2C(=O)CC[C@H]2C1 123516792 573049866 /nfs/dbraw/zinc/04/98/66/573049866.db2.gz IBIJANJOSJXRQC-VIFPVBQESA-N 1 1 178.235 -0.074 10 30 ABEEMO C[N@H+]1CC[C@@H](CC(=O)NO)C1 1119517254 757776422 /nfs/dbraw/zinc/77/64/22/757776422.db2.gz QCWRIKGLRQEXKG-LURJTMIESA-N 1 1 158.201 -0.166 10 30 ABEEMO C[C@H](O)[C@@H]1CC[N@@H+](C[C@H](O)CC#N)C1 1119699904 757802355 /nfs/dbraw/zinc/80/23/55/757802355.db2.gz BKSMXZVYIYIPSC-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@@H](O)[C@@H]1CC[N@@H+](C[C@H](O)CC#N)C1 1119699907 757802802 /nfs/dbraw/zinc/80/28/02/757802802.db2.gz BKSMXZVYIYIPSC-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@@H](O)[C@H]1CC[N@@H+](C[C@H](O)CC#N)C1 1119699905 757802909 /nfs/dbraw/zinc/80/29/09/757802909.db2.gz BKSMXZVYIYIPSC-KXUCPTDWSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H](O)[C@H]1CC[N@@H+](C[C@H](O)CC#N)C1 1119699906 757803259 /nfs/dbraw/zinc/80/32/59/757803259.db2.gz BKSMXZVYIYIPSC-LPEHRKFASA-N 1 1 198.266 -0.036 10 30 ABEEMO N#CC[C@@H](O)C[N@H+]1CC[C@@]2(O)C[C@H]2C1 1119885843 757804441 /nfs/dbraw/zinc/80/44/41/757804441.db2.gz BIWQRVIPOJYILH-IVZWLZJFSA-N 1 1 196.250 -0.282 10 30 ABEEMO N/C(=[NH+]/O)N1C[C@@H]2CC[C@H](C1)O2 85542518 573076743 /nfs/dbraw/zinc/07/67/43/573076743.db2.gz SNKAJZRMHOSPRX-OLQVQODUSA-N 1 1 171.200 -0.447 10 30 ABEEMO C#CCNCC(=O)N[C@@H]1CC[NH2+][C@H]1C 1122095400 757830368 /nfs/dbraw/zinc/83/03/68/757830368.db2.gz FJOMENFUNFNXJV-DTWKUNHWSA-N 1 1 195.266 -0.924 10 30 ABEEMO CO[C@@H]1C[C@@H](CO)[N@@H+](C[C@@H]2CO2)C1 308253370 573083780 /nfs/dbraw/zinc/08/37/80/573083780.db2.gz HEAUYXVZCSEOFP-DJLDLDEBSA-N 1 1 187.239 -0.533 10 30 ABEEMO CO[C@@H]1C[C@H](CO)[N@@H+](CCC=O)C1 308253268 573083943 /nfs/dbraw/zinc/08/39/43/573083943.db2.gz HAKVHODVMIYWCY-RKDXNWHRSA-N 1 1 187.239 -0.343 10 30 ABEEMO CC[N@@H+]1CC[C@@H]1C(=O)NCC#N 1136559556 757872305 /nfs/dbraw/zinc/87/23/05/757872305.db2.gz CODSXAALEDWQTA-SSDOTTSWSA-N 1 1 167.212 -0.280 10 30 ABEEMO CC[N@H+]1CC[C@@H]1C(=O)NCC#N 1136559556 757872310 /nfs/dbraw/zinc/87/23/10/757872310.db2.gz CODSXAALEDWQTA-SSDOTTSWSA-N 1 1 167.212 -0.280 10 30 ABEEMO CN[C@@H](C=O)[C@@H]1CC[N@@H+](C)C1 259330531 573105798 /nfs/dbraw/zinc/10/57/98/573105798.db2.gz JYPBVEBLWLKGJC-SFYZADRCSA-N 1 1 156.229 -0.275 10 30 ABEEMO C[NH2+][C@@H](C=O)[C@@H]1CCN(C)C1 259330531 573105805 /nfs/dbraw/zinc/10/58/05/573105805.db2.gz JYPBVEBLWLKGJC-SFYZADRCSA-N 1 1 156.229 -0.275 10 30 ABEEMO CC[N@@H+]1CC[C@H]1C(=O)NCC#N 1136559557 757873952 /nfs/dbraw/zinc/87/39/52/757873952.db2.gz CODSXAALEDWQTA-ZETCQYMHSA-N 1 1 167.212 -0.280 10 30 ABEEMO CC[N@H+]1CC[C@H]1C(=O)NCC#N 1136559557 757873961 /nfs/dbraw/zinc/87/39/61/757873961.db2.gz CODSXAALEDWQTA-ZETCQYMHSA-N 1 1 167.212 -0.280 10 30 ABEEMO C[C@@H](C#N)NC[C@@H]1C[N@@H+](C)CCN1C 82669045 573152581 /nfs/dbraw/zinc/15/25/81/573152581.db2.gz NJDAYOIWYXHLAG-VHSXEESVSA-N 1 1 196.298 -0.266 10 30 ABEEMO NN=C(N)[C@H]1C[N@@H+]2CCC[C@H]2CO1 85800895 573157208 /nfs/dbraw/zinc/15/72/08/573157208.db2.gz GSPUMDAYTZTLBW-NKWVEPMBSA-N 1 1 184.243 -0.920 10 30 ABEEMO NN=C(N)[C@H]1C[N@H+]2CCC[C@H]2CO1 85800895 573157215 /nfs/dbraw/zinc/15/72/15/573157215.db2.gz GSPUMDAYTZTLBW-NKWVEPMBSA-N 1 1 184.243 -0.920 10 30 ABEEMO C[N@H+]1CC[C@](O)([C@]2(C#N)CCOC2)C1 85882870 573187077 /nfs/dbraw/zinc/18/70/77/573187077.db2.gz BUJAPFCVISKCII-VHSXEESVSA-N 1 1 196.250 -0.017 10 30 ABEEMO CN(C)/N=C/C[N@H+]1CCC[C@@H](O)C1 238306220 573188960 /nfs/dbraw/zinc/18/89/60/573188960.db2.gz GJWOFJDZJJIRFL-RAJVOEEQSA-N 1 1 185.271 -0.010 10 30 ABEEMO CN(C)/N=C/C[N@@H+]1CCC[C@@H](O)C1 238306220 573188954 /nfs/dbraw/zinc/18/89/54/573188954.db2.gz GJWOFJDZJJIRFL-RAJVOEEQSA-N 1 1 185.271 -0.010 10 30 ABEEMO CN1CCN(CC#CC2([NH3+])CC2)CC1 238311194 573204651 /nfs/dbraw/zinc/20/46/51/573204651.db2.gz SCXDXTIBBVCBEJ-UHFFFAOYSA-N 1 1 193.294 -0.272 10 30 ABEEMO CC[N@H+]1CCO[C@@H](C/C(N)=N/O)C1 86004883 573219310 /nfs/dbraw/zinc/21/93/10/573219310.db2.gz CDYWTHHHIKULDX-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C#CCCC[N@@H+]1CC[C@](O)(C(N)=O)C1 308518983 573224372 /nfs/dbraw/zinc/22/43/72/573224372.db2.gz WPWKUGWPUYFPEB-SNVBAGLBSA-N 1 1 196.250 -0.678 10 30 ABEEMO C[N@@H+]1CCO[C@@H](C/C(N)=N/O)C1 86005837 573227891 /nfs/dbraw/zinc/22/78/91/573227891.db2.gz WDPTZNMBDFDIOA-LURJTMIESA-N 1 1 173.216 -0.547 10 30 ABEEMO C[N@H+]1CCO[C@@H](C/C(N)=N/O)C1 86005837 573227898 /nfs/dbraw/zinc/22/78/98/573227898.db2.gz WDPTZNMBDFDIOA-LURJTMIESA-N 1 1 173.216 -0.547 10 30 ABEEMO C[NH+](C)C[C@](Cl)(C=O)CO 238322133 573227954 /nfs/dbraw/zinc/22/79/54/573227954.db2.gz KFBRQOUCXMTGGK-LURJTMIESA-N 1 1 165.620 -0.283 10 30 ABEEMO C[N@@H+]1C[C@H](C=O)C[C@@H]1C=O 238321250 573228111 /nfs/dbraw/zinc/22/81/11/573228111.db2.gz QNAQQILVOCAYOR-RNFRBKRXSA-N 1 1 141.170 -0.296 10 30 ABEEMO C[N@H+]1C[C@H](C=O)C[C@@H]1C=O 238321250 573228117 /nfs/dbraw/zinc/22/81/17/573228117.db2.gz QNAQQILVOCAYOR-RNFRBKRXSA-N 1 1 141.170 -0.296 10 30 ABEEMO C#CCNC(=O)NCC[N@H+](C)CC 308324386 573240498 /nfs/dbraw/zinc/24/04/98/573240498.db2.gz DLPQHILIJUHWDG-UHFFFAOYSA-N 1 1 183.255 -0.130 10 30 ABEEMO C#CC[N@@H+](C)C[C@@H](N)C(=O)OCC 393557296 573240610 /nfs/dbraw/zinc/24/06/10/573240610.db2.gz WTAWTXNGGOCLQZ-MRVPVSSYSA-N 1 1 184.239 -0.558 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](N)C(=O)OCC 393557296 573240615 /nfs/dbraw/zinc/24/06/15/573240615.db2.gz WTAWTXNGGOCLQZ-MRVPVSSYSA-N 1 1 184.239 -0.558 10 30 ABEEMO C[C@H](CC#N)[NH2+]C(C)(CO)CO 129165691 573242685 /nfs/dbraw/zinc/24/26/85/573242685.db2.gz JVGMPTLIWFDYEE-SSDOTTSWSA-N 1 1 172.228 -0.379 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C(C)(CO)CO 129165479 573245720 /nfs/dbraw/zinc/24/57/20/573245720.db2.gz JVGMPTLIWFDYEE-ZETCQYMHSA-N 1 1 172.228 -0.379 10 30 ABEEMO N#CCCN[C@@H]1CCC[N@@H+](CCO)C1 308523878 573245903 /nfs/dbraw/zinc/24/59/03/573245903.db2.gz WGIWDLOLYSCNKJ-SNVBAGLBSA-N 1 1 197.282 -0.054 10 30 ABEEMO N#CCCN[C@@H]1CCC[N@H+](CCO)C1 308523878 573245906 /nfs/dbraw/zinc/24/59/06/573245906.db2.gz WGIWDLOLYSCNKJ-SNVBAGLBSA-N 1 1 197.282 -0.054 10 30 ABEEMO C=C(C[C@H]([NH3+])C(=O)OC)C(=O)OC 116144779 573249784 /nfs/dbraw/zinc/24/97/84/573249784.db2.gz OBDZJJPETILDCB-LURJTMIESA-N 1 1 187.195 -0.394 10 30 ABEEMO Nc1ncc(C=[NH+]NCCCO)cn1 308523381 573249480 /nfs/dbraw/zinc/24/94/80/573249480.db2.gz PYEBQAVDEVRXJT-UHFFFAOYSA-N 1 1 195.226 -0.635 10 30 ABEEMO C=CCCN(C)C(=O)[C@@H]([NH3+])CC(N)=O 308529679 573253913 /nfs/dbraw/zinc/25/39/13/573253913.db2.gz JVBLLLPWBMCXGN-ZETCQYMHSA-N 1 1 199.254 -0.776 10 30 ABEEMO C=CCNC(=O)C[C@H]1C[N@H+](C)CCN1 258613432 573255491 /nfs/dbraw/zinc/25/54/91/573255491.db2.gz BJYFONFHVCBHLR-VIFPVBQESA-N 1 1 197.282 -0.418 10 30 ABEEMO C=CCNC(=O)C[C@H]1C[N@@H+](C)CCN1 258613432 573255495 /nfs/dbraw/zinc/25/54/95/573255495.db2.gz BJYFONFHVCBHLR-VIFPVBQESA-N 1 1 197.282 -0.418 10 30 ABEEMO CC(CO)(CO)[NH2+]CCC#N 116321062 573257020 /nfs/dbraw/zinc/25/70/20/573257020.db2.gz VSRCPPIVVURAEY-UHFFFAOYSA-N 1 1 158.201 -0.767 10 30 ABEEMO N#C[C@]1(NCCO)CCC[NH2+]C1 86161510 573275763 /nfs/dbraw/zinc/27/57/63/573275763.db2.gz QCEDLJKUMGASSL-MRVPVSSYSA-N 1 1 169.228 -0.786 10 30 ABEEMO CN[C@]1(C#N)CCC[NH2+]C1 86161397 573275805 /nfs/dbraw/zinc/27/58/05/573275805.db2.gz URSIRNURYFROMN-ZETCQYMHSA-N 1 1 139.202 -0.148 10 30 ABEEMO C#CCN[C@@]1(C#N)CCC[NH2+]C1 86161504 573275942 /nfs/dbraw/zinc/27/59/42/573275942.db2.gz UYCGXMHFYWAYSK-SECBINFHSA-N 1 1 163.224 -0.145 10 30 ABEEMO C#CCN[C@]1(C#N)CCC[NH2+]C1 86161503 573279478 /nfs/dbraw/zinc/27/94/78/573279478.db2.gz UYCGXMHFYWAYSK-VIFPVBQESA-N 1 1 163.224 -0.145 10 30 ABEEMO O=CC[NH+]1CCC(OCCO)CC1 132364365 573294009 /nfs/dbraw/zinc/29/40/09/573294009.db2.gz IDWTURWBMIMGHV-UHFFFAOYSA-N 1 1 187.239 -0.341 10 30 ABEEMO CNC1=C[C@@H]([NH2+]C)C(=O)CC1=O 238325628 573294142 /nfs/dbraw/zinc/29/41/42/573294142.db2.gz NTNUVOOEHLGZHK-RXMQYKEDSA-N 1 1 168.196 -0.780 10 30 ABEEMO CC[N@H+]1CCC[C@@H]1CNC(N)N=N 82955445 573323751 /nfs/dbraw/zinc/32/37/51/573323751.db2.gz SFGNXBDSPPDVFO-SSDOTTSWSA-N 1 1 185.275 -0.751 10 30 ABEEMO C[C@@H](CNC(N)=[NH+]N)N1CCCCC1 82955557 573323791 /nfs/dbraw/zinc/32/37/91/573323791.db2.gz KLMWYDUDYRVYOE-QMMMGPOBSA-N 1 1 199.302 -0.361 10 30 ABEEMO CC[N@H+]1CC[C@H](CNC(N)N=N)C1 82955507 573323887 /nfs/dbraw/zinc/32/38/87/573323887.db2.gz WDKPSSKHUSDAAL-SSDOTTSWSA-N 1 1 185.275 -0.894 10 30 ABEEMO CN1CCC[C@@H](N(C)C(N)=[NH+]N)C1 82955805 573328381 /nfs/dbraw/zinc/32/83/81/573328381.db2.gz VFYVPUGJFZTOOU-SSDOTTSWSA-N 1 1 185.275 -0.799 10 30 ABEEMO C#CC[NH2+]CC(=O)Cc1cnn(C)n1 308554921 573339136 /nfs/dbraw/zinc/33/91/36/573339136.db2.gz ZFKCXBSEHUDNFB-UHFFFAOYSA-N 1 1 192.222 -0.851 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)c1cnn(C)n1 308352053 573343457 /nfs/dbraw/zinc/34/34/57/573343457.db2.gz YVGUQRUOMHWYAC-ZCFIWIBFSA-N 1 1 180.211 -0.099 10 30 ABEEMO C[N@@H+](CC=O)CC(C)(C)O 86274234 573350798 /nfs/dbraw/zinc/35/07/98/573350798.db2.gz FPDJGVFFBUKXKG-UHFFFAOYSA-N 1 1 145.202 -0.112 10 30 ABEEMO C[N@H+]1CC[C@H](CCNC(=O)C#N)C1 258636197 573351839 /nfs/dbraw/zinc/35/18/39/573351839.db2.gz FIBJNHKHYZNFAV-QMMMGPOBSA-N 1 1 181.239 -0.032 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](OCC(N)=O)C1 308357572 573353451 /nfs/dbraw/zinc/35/34/51/573353451.db2.gz BNDNDWRENHNJTB-QMMMGPOBSA-N 1 1 182.223 -0.804 10 30 ABEEMO CC1=NOC(=O)C1C[NH3+] 117915028 573373383 /nfs/dbraw/zinc/37/33/83/573373383.db2.gz CDSSSJPWKLNDND-BYPYZUCNSA-N 1 1 128.131 -0.506 10 30 ABEEMO [NH3+][C@H](C=O)CSN=O 117933798 573373472 /nfs/dbraw/zinc/37/34/72/573373472.db2.gz RHOUTMXLKCSLOX-GSVOUGTGSA-N 1 1 134.160 -0.073 10 30 ABEEMO CN(C)C(=O)NCC[NH2+]CCC#N 133087450 573374311 /nfs/dbraw/zinc/37/43/11/573374311.db2.gz CASSXMYNJZDXII-UHFFFAOYSA-N 1 1 184.243 -0.239 10 30 ABEEMO C[C@@H](CC#N)[NH2+]CCNC(N)=O 133215843 573385452 /nfs/dbraw/zinc/38/54/52/573385452.db2.gz GYIHBIROZFJSQT-LURJTMIESA-N 1 1 170.216 -0.454 10 30 ABEEMO C[C@H](CO)[N@H+](C)C/C(N)=N/O 124246349 573389437 /nfs/dbraw/zinc/38/94/37/573389437.db2.gz KQPZTBQZFOKXRT-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@H](CO)[N@@H+](C)C/C(N)=N/O 124246349 573389439 /nfs/dbraw/zinc/38/94/39/573389439.db2.gz KQPZTBQZFOKXRT-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO CC(C)OC[C@H](O)C[N@H+](C)CC=O 714690357 573408024 /nfs/dbraw/zinc/40/80/24/573408024.db2.gz VOLMDXJGGCCLAC-SECBINFHSA-N 1 1 189.255 -0.097 10 30 ABEEMO CC(C)OC[C@H](O)C[N@@H+](C)CC=O 714690357 573408029 /nfs/dbraw/zinc/40/80/29/573408029.db2.gz VOLMDXJGGCCLAC-SECBINFHSA-N 1 1 189.255 -0.097 10 30 ABEEMO C[C@@H]1[NH2+]CC2=NOC(=O)[C@H]21 107217792 573412097 /nfs/dbraw/zinc/41/20/97/573412097.db2.gz BFOXBENSHMSQFB-UCORVYFPSA-N 1 1 140.142 -0.493 10 30 ABEEMO C[N@H+]1CC[C@H](C#N)[C@H](N)C1 258655676 573436214 /nfs/dbraw/zinc/43/62/14/573436214.db2.gz ZXUACDOKIRUFOJ-RNFRBKRXSA-N 1 1 139.202 -0.211 10 30 ABEEMO CN1CC[C@H](C#N)[C@H]([NH3+])C1 258655676 573436223 /nfs/dbraw/zinc/43/62/23/573436223.db2.gz ZXUACDOKIRUFOJ-RNFRBKRXSA-N 1 1 139.202 -0.211 10 30 ABEEMO C#CCN(CC)C(=O)[C@@H]1COCC[NH2+]1 130071675 573452105 /nfs/dbraw/zinc/45/21/05/573452105.db2.gz AMEJAOJIVUYFII-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C[N@@H+]1CC[C@H](NCC/C(N)=N/O)C1 70608353 571687174 /nfs/dbraw/zinc/68/71/74/571687174.db2.gz LDRKRDOCPKACEE-ZETCQYMHSA-N 1 1 186.259 -0.583 10 30 ABEEMO C[N@H+]1CC[C@H](NCC/C(N)=N/O)C1 70608353 571687176 /nfs/dbraw/zinc/68/71/76/571687176.db2.gz LDRKRDOCPKACEE-ZETCQYMHSA-N 1 1 186.259 -0.583 10 30 ABEEMO CC[S@](=O)CC[NH2+]C/C(N)=N/O 217364379 573452176 /nfs/dbraw/zinc/45/21/76/573452176.db2.gz MYWXRTZCXXGNGR-LBPRGKRZSA-N 1 1 193.272 -0.909 10 30 ABEEMO C=CCC[C@H]([NH3+])C(=O)c1nnnn1C 687894568 571716966 /nfs/dbraw/zinc/71/69/66/571716966.db2.gz OWBFCDQMVJJUJC-LURJTMIESA-N 1 1 195.226 -0.314 10 30 ABEEMO C[N+](=O)C[C@@H]1OC(C)(C)O[C@@H]1CO 687757479 571953497 /nfs/dbraw/zinc/95/34/97/571953497.db2.gz LEAPHNKYGMPEOG-ROSYBACYSA-N 1 1 189.211 -0.290 10 30 ABEEMO C=C(C)[C@@H](NN)[C@@H]1C[N@H+](C)CCN1C 234334455 571972732 /nfs/dbraw/zinc/97/27/32/571972732.db2.gz HWIZHDDMZFUHDT-VHSXEESVSA-N 1 1 198.314 -0.360 10 30 ABEEMO C#C[C@@H](C[C@@H]1CN(C)CC[N@H+]1C)NN 234333268 571972748 /nfs/dbraw/zinc/97/27/48/571972748.db2.gz WRLFWTSIGWIZSB-VHSXEESVSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@@H](C[C@@H]1C[N@@H+](C)CCN1C)NN 234333268 571972749 /nfs/dbraw/zinc/97/27/49/571972749.db2.gz WRLFWTSIGWIZSB-VHSXEESVSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@@H](C[C@@H]1C[N@H+](C)CCN1C)NN 234333268 571972751 /nfs/dbraw/zinc/97/27/51/571972751.db2.gz WRLFWTSIGWIZSB-VHSXEESVSA-N 1 1 196.298 -0.913 10 30 ABEEMO CO[C@@H]1CC[N@@H+](CC[C@@H](N)C#N)C1 234829972 571973086 /nfs/dbraw/zinc/97/30/86/571973086.db2.gz NGRLGECEEHWCKG-RKDXNWHRSA-N 1 1 183.255 -0.052 10 30 ABEEMO C[NH2+]CC1=NOC(=O)[C@H]1C 107285353 573471955 /nfs/dbraw/zinc/47/19/55/573471955.db2.gz KMPZPHUUJYIWSV-BYPYZUCNSA-N 1 1 142.158 -0.245 10 30 ABEEMO C1=C(/C=N/C2CNC[NH2+]C2)COCC1 687768951 571989176 /nfs/dbraw/zinc/98/91/76/571989176.db2.gz LTHOSGJJSCMSDX-YIXHJXPBSA-N 1 1 195.266 -0.077 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@H+](C)CCO1 234349451 572002606 /nfs/dbraw/zinc/00/26/06/572002606.db2.gz TXXJDAAQWRJNMH-HTQZYQBOSA-N 1 1 171.244 -0.665 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@@H+](C)CCO1 234349451 572002608 /nfs/dbraw/zinc/00/26/08/572002608.db2.gz TXXJDAAQWRJNMH-HTQZYQBOSA-N 1 1 171.244 -0.665 10 30 ABEEMO C=CC[N@@H+]1CCCNC(=O)[C@H]1CCO 219681395 572023753 /nfs/dbraw/zinc/02/37/53/572023753.db2.gz VZCYVLXOJCTMNS-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO C=CC[N@H+]1CCCNC(=O)[C@H]1CCO 219681395 572023755 /nfs/dbraw/zinc/02/37/55/572023755.db2.gz VZCYVLXOJCTMNS-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO C#CC[NH2+]CCN1CCN(C)C[C@@H]1C 235581598 572024629 /nfs/dbraw/zinc/02/46/29/572024629.db2.gz IMVRJWVKEKWAEE-NSHDSACASA-N 1 1 195.310 -0.155 10 30 ABEEMO C[N@H+]1CCC[C@H](CNC(=O)C#N)C1 258688459 573492469 /nfs/dbraw/zinc/49/24/69/573492469.db2.gz LYIJYIOIRFVJEU-MRVPVSSYSA-N 1 1 181.239 -0.032 10 30 ABEEMO C[C@H]1C=C[C@H](C)N1CCNC(N)=[NH2+] 42920208 572078365 /nfs/dbraw/zinc/07/83/65/572078365.db2.gz JPNCGLOHRSZMLA-YUMQZZPRSA-N 1 1 182.271 -0.091 10 30 ABEEMO Nc1nc(N)[nH+]c(NCCS)n1 34827199 572111652 /nfs/dbraw/zinc/11/16/52/572111652.db2.gz UESVDKAJGOIFQL-UHFFFAOYSA-N 1 1 186.244 -0.622 10 30 ABEEMO C=CCOCCC[N@H+](C)CC(N)=O 308393933 573495167 /nfs/dbraw/zinc/49/51/67/573495167.db2.gz CHHCOJMCASRDAX-UHFFFAOYSA-N 1 1 186.255 -0.004 10 30 ABEEMO C[N@H+]1CC[C@@H](CNC(=O)NCC=O)C1 258696270 573499325 /nfs/dbraw/zinc/49/93/25/573499325.db2.gz ULFJVGBWAZLMBO-QMMMGPOBSA-N 1 1 199.254 -0.564 10 30 ABEEMO C[C@H](C#N)C[NH2+]C(CO)CO 83695490 572379641 /nfs/dbraw/zinc/37/96/41/572379641.db2.gz WNTLFFVLZKQCDE-ZCFIWIBFSA-N 1 1 158.201 -0.911 10 30 ABEEMO C[NH2+]CCC1C=NOC1=O 107324333 573506407 /nfs/dbraw/zinc/50/64/07/573506407.db2.gz GCAOAFAQGYNNSE-RXMQYKEDSA-N 1 1 142.158 -0.245 10 30 ABEEMO C#CC[NH2+][C@@H](CN)[C@@H]1CCCOC1 83758877 572395226 /nfs/dbraw/zinc/39/52/26/572395226.db2.gz AUNCLKYKKCXFLI-ZJUUUORDSA-N 1 1 182.267 -0.037 10 30 ABEEMO C[C@@H](C=NO)[N@@H+](C)CCO 714465363 572507256 /nfs/dbraw/zinc/50/72/56/572507256.db2.gz DMGVDFWDCZBXGN-LURJTMIESA-N 1 1 146.190 -0.241 10 30 ABEEMO C[N@H+]1CCC[C@@H](C[NH2+]CC#CCO)C1 717460309 573513237 /nfs/dbraw/zinc/51/32/37/573513237.db2.gz QYJPDHRJGJGRIY-NSHDSACASA-N 1 1 196.294 -0.087 10 30 ABEEMO N/C(=[NH+]/O)N1CCC[N@H+]2CCC[C@H]2C1 62943636 572521633 /nfs/dbraw/zinc/52/16/33/572521633.db2.gz CZFPDLMCJYNGDI-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CCC[N@@H+]2CCC[C@H]2C1 62943636 572521637 /nfs/dbraw/zinc/52/16/37/572521637.db2.gz CZFPDLMCJYNGDI-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO C#CCN1CC[N@@H+](CCO)[C@@H](C)C1 307437112 572535753 /nfs/dbraw/zinc/53/57/53/572535753.db2.gz UNFYMLSKZASKQJ-JTQLQIEISA-N 1 1 182.267 -0.382 10 30 ABEEMO C1O[C@H]1C[NH+](C[C@H]1CO1)C[C@@H]1CO1 115361829 572615624 /nfs/dbraw/zinc/61/56/24/572615624.db2.gz CBOLARLSGQXRBB-XHNCKOQMSA-N 1 1 185.223 -0.515 10 30 ABEEMO O=C[C@@H]1C[N@H+]2CCC[C@H]2C(=O)N1 74334465 572662649 /nfs/dbraw/zinc/66/26/49/572662649.db2.gz YUDPWXISTIVPCD-BQBZGAKWSA-N 1 1 168.196 -0.852 10 30 ABEEMO C[N@H+]1CC[C@H](CNC(=O)C#N)C1 258756571 573530692 /nfs/dbraw/zinc/53/06/92/573530692.db2.gz VCVYCQPUNYZFHQ-SSDOTTSWSA-N 1 1 167.212 -0.422 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCC[C@@](O)(C(N)=O)C1 307615049 572680802 /nfs/dbraw/zinc/68/08/02/572680802.db2.gz MAEDQJYIRMLRIR-WPRPVWTQSA-N 1 1 198.266 -0.127 10 30 ABEEMO C[NH+]1CCN(CC(=O)CC#N)CC1 259104334 573536469 /nfs/dbraw/zinc/53/64/69/573536469.db2.gz ADMPIKOBLRXJNW-UHFFFAOYSA-N 1 1 181.239 -0.283 10 30 ABEEMO N/C(=N/O)[C@@H]1C[N@@H+](CC2CC2)CCO1 86656569 573545586 /nfs/dbraw/zinc/54/55/86/573545586.db2.gz WQSYLVHGCXDDRZ-QMMMGPOBSA-N 1 1 199.254 -0.156 10 30 ABEEMO C[N@@H+](CCC(=O)ONN)C1CC1 85496436 572754290 /nfs/dbraw/zinc/75/42/90/572754290.db2.gz UQQZHWOLMFBVEQ-UHFFFAOYSA-N 1 1 173.216 -0.608 10 30 ABEEMO CC[N@@H+](CCC(=O)ONN)C1CC1 85496433 572754349 /nfs/dbraw/zinc/75/43/49/572754349.db2.gz HDVJZJLZUVBBFY-UHFFFAOYSA-N 1 1 187.243 -0.218 10 30 ABEEMO C[C@H](C#N)C[N@H+](C)CC[C@@H](O)CO 308118880 572777086 /nfs/dbraw/zinc/77/70/86/572777086.db2.gz BXYNNUABMPAMTE-RKDXNWHRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@H](C#N)C[N@@H+](C)CC[C@@H](O)CO 308118880 572777088 /nfs/dbraw/zinc/77/70/88/572777088.db2.gz BXYNNUABMPAMTE-RKDXNWHRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@H](C#N)C[N@H+](C)CC[C@H](O)CO 308118877 572777865 /nfs/dbraw/zinc/77/78/65/572777865.db2.gz BXYNNUABMPAMTE-BDAKNGLRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@H](C#N)C[N@@H+](C)CC[C@H](O)CO 308118877 572777869 /nfs/dbraw/zinc/77/78/69/572777869.db2.gz BXYNNUABMPAMTE-BDAKNGLRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@@H+]2CCCN1CC2 306848646 572787173 /nfs/dbraw/zinc/78/71/73/572787173.db2.gz MVBLSAUUXBOLDL-NXEZZACHSA-N 1 1 196.298 -0.606 10 30 ABEEMO C=CC[NH2+]CC(=O)NCc1cnc[nH]1 86139906 572872527 /nfs/dbraw/zinc/87/25/27/572872527.db2.gz NUOQAQKGZYEKOS-UHFFFAOYSA-N 1 1 194.238 -0.199 10 30 ABEEMO C#CCCC[N@@H+]1C[C@H](O)C[C@H]1CO 308179925 572903735 /nfs/dbraw/zinc/90/37/35/572903735.db2.gz FQKLYMFWWISCCA-VHSXEESVSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C(C)C[N@H+](C)C[C@@H](N)C(=O)OC 308178466 572903777 /nfs/dbraw/zinc/90/37/77/572903777.db2.gz GGOMBIZRLZYBGC-MRVPVSSYSA-N 1 1 186.255 -0.005 10 30 ABEEMO C[N@@H+](CC/C(N)=N/O)CC(C)(C)O 86275480 572903781 /nfs/dbraw/zinc/90/37/81/572903781.db2.gz QGZRELIXAKKTPX-UHFFFAOYSA-N 1 1 189.259 -0.174 10 30 ABEEMO C=C[C@H]([NH3+])[C@@H](C)[NH3+] 145267239 573576679 /nfs/dbraw/zinc/57/66/79/573576679.db2.gz LBOVESRAUDMKSH-UHNVWZDZSA-N 1 1 100.165 -0.153 10 30 ABEEMO C#CC(=O)NCC[N@@H+](CC)CCO 308230390 573030443 /nfs/dbraw/zinc/03/04/43/573030443.db2.gz OOCWBBGGAKPQDK-UHFFFAOYSA-N 1 1 184.239 -0.950 10 30 ABEEMO O=CCC[N@@H+]1CCN2C(=O)CC[C@H]2C1 123496722 573040325 /nfs/dbraw/zinc/04/03/25/573040325.db2.gz HZONRAHDGXFWHI-VIFPVBQESA-N 1 1 196.250 -0.118 10 30 ABEEMO C#CC[N@@H+](CCO)CC(OC)OC 308249064 573050933 /nfs/dbraw/zinc/05/09/33/573050933.db2.gz DKSKRODRYWOCJJ-UHFFFAOYSA-N 1 1 187.239 -0.467 10 30 ABEEMO C#CC[N@H+](CCO)CC(OC)OC 308249064 573050938 /nfs/dbraw/zinc/05/09/38/573050938.db2.gz DKSKRODRYWOCJJ-UHFFFAOYSA-N 1 1 187.239 -0.467 10 30 ABEEMO CC[C@H]1[NH2+]CCN(CC#N)C1=O 82477009 573063311 /nfs/dbraw/zinc/06/33/11/573063311.db2.gz PRCDMJAVQJEREN-SSDOTTSWSA-N 1 1 167.212 -0.280 10 30 ABEEMO C[C@@H]1CN(CC=O)CC[N@@H+]1C 82484166 573072100 /nfs/dbraw/zinc/07/21/00/573072100.db2.gz LUNNLSBKKIYZKA-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@@H]1CN(CC=O)CC[N@H+]1C 82484166 573072105 /nfs/dbraw/zinc/07/21/05/573072105.db2.gz LUNNLSBKKIYZKA-MRVPVSSYSA-N 1 1 156.229 -0.179 10 30 ABEEMO CC[C@H]1CN(C[C@H](N)C#N)CC[N@H+]1C 82484524 573072155 /nfs/dbraw/zinc/07/21/55/573072155.db2.gz XIZYJSURAOUCFV-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO N/C(CC[N@H+]1C[C@@H]2CC[C@H](C1)O2)=N\O 85542188 573072157 /nfs/dbraw/zinc/07/21/57/573072157.db2.gz XXWCDIGYFXVBSM-OCAPTIKFSA-N 1 1 199.254 -0.014 10 30 ABEEMO C#CC[N@H+](C)CCOCC(=O)NC 308254971 573088444 /nfs/dbraw/zinc/08/84/44/573088444.db2.gz INZAGRLCWCAKJZ-UHFFFAOYSA-N 1 1 184.239 -0.686 10 30 ABEEMO C[NH2+]C[C@@H](S)CN 104634872 573101585 /nfs/dbraw/zinc/10/15/85/573101585.db2.gz OJMYSFOPAFQVED-BYPYZUCNSA-N 1 1 120.221 -0.537 10 30 ABEEMO C[C@H](C#N)C[N@H+](C)CCC(=O)NO 308264524 573112759 /nfs/dbraw/zinc/11/27/59/573112759.db2.gz PEJBJMNIUPXUNT-SSDOTTSWSA-N 1 1 185.227 -0.027 10 30 ABEEMO C[C@H](C#N)C[N@@H+](C)CCC(=O)NO 308264524 573112770 /nfs/dbraw/zinc/11/27/70/573112770.db2.gz PEJBJMNIUPXUNT-SSDOTTSWSA-N 1 1 185.227 -0.027 10 30 ABEEMO CN(CC=O)C(=O)[C@H]1CC[N@@H+](C)C1 714628678 573114930 /nfs/dbraw/zinc/11/49/30/573114930.db2.gz WVSOXLPGAVZZJI-QMMMGPOBSA-N 1 1 184.239 -0.405 10 30 ABEEMO C[N@H+]1CC[C@H]([C@H](N)C#N)C1 259139445 573598029 /nfs/dbraw/zinc/59/80/29/573598029.db2.gz SZSWQOFIIOGBKE-NKWVEPMBSA-N 1 1 139.202 -0.211 10 30 ABEEMO C[C@H](C#N)NC[C@H]1C[N@@H+](C)CCN1C 82669048 573150846 /nfs/dbraw/zinc/15/08/46/573150846.db2.gz NJDAYOIWYXHLAG-ZJUUUORDSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[C@@H](C#N)NC[C@H]1C[N@@H+](C)CCN1C 82669047 573150923 /nfs/dbraw/zinc/15/09/23/573150923.db2.gz NJDAYOIWYXHLAG-UWVGGRQHSA-N 1 1 196.298 -0.266 10 30 ABEEMO CC(C)(C#N)C[NH2+]C(CO)CO 405171885 573195962 /nfs/dbraw/zinc/19/59/62/573195962.db2.gz OKOIAUWSELDNIB-UHFFFAOYSA-N 1 1 172.228 -0.521 10 30 ABEEMO C=CC[N@@H+](CC(N)=O)[C@@H]1CCOC1 308375628 573217040 /nfs/dbraw/zinc/21/70/40/573217040.db2.gz NJLFWUIIVZZQJW-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CC[N@H+](CC(N)=O)[C@@H]1CCOC1 308375628 573217042 /nfs/dbraw/zinc/21/70/42/573217042.db2.gz NJLFWUIIVZZQJW-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO N/C(C[N@@H+]1CCCC[C@H]1CO)=N/O 104729444 573222773 /nfs/dbraw/zinc/22/27/73/573222773.db2.gz IGYXYWCYKDZCRK-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO N/C(C[N@H+]1CCCC[C@H]1CO)=N/O 104729444 573222778 /nfs/dbraw/zinc/22/27/78/573222778.db2.gz IGYXYWCYKDZCRK-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[N@H+]1CC[C@@H]([C@@H](N)C#N)C1 259139451 573599126 /nfs/dbraw/zinc/59/91/26/573599126.db2.gz SZSWQOFIIOGBKE-RQJHMYQMSA-N 1 1 139.202 -0.211 10 30 ABEEMO C=CC[N@@H+](CC(N)=O)[C@H]1CCOC1 308375630 573228923 /nfs/dbraw/zinc/22/89/23/573228923.db2.gz NJLFWUIIVZZQJW-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CC[N@H+](CC(N)=O)[C@H]1CCOC1 308375630 573228938 /nfs/dbraw/zinc/22/89/38/573228938.db2.gz NJLFWUIIVZZQJW-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C[N@@H+]1CCO[C@H](C/C(N)=N/O)C1 86005834 573229041 /nfs/dbraw/zinc/22/90/41/573229041.db2.gz WDPTZNMBDFDIOA-ZCFIWIBFSA-N 1 1 173.216 -0.547 10 30 ABEEMO C[N@H+]1CCO[C@H](C/C(N)=N/O)C1 86005834 573229050 /nfs/dbraw/zinc/22/90/50/573229050.db2.gz WDPTZNMBDFDIOA-ZCFIWIBFSA-N 1 1 173.216 -0.547 10 30 ABEEMO C#CC(=O)NCC[N@H+](C)CCOC 308323180 573236334 /nfs/dbraw/zinc/23/63/34/573236334.db2.gz CVCCYPYIBHVLHD-UHFFFAOYSA-N 1 1 184.239 -0.686 10 30 ABEEMO NC(=O)CO[NH+]=Cc1ccc(N)nc1 308527925 573236535 /nfs/dbraw/zinc/23/65/35/573236535.db2.gz RDIHAAKHFKKRHI-UHFFFAOYSA-N 1 1 194.194 -0.500 10 30 ABEEMO C[C@@H](C#N)C[NH2+]C(C)(CO)CO 129167039 573244549 /nfs/dbraw/zinc/24/45/49/573244549.db2.gz NKETXCCIMATXQR-ZETCQYMHSA-N 1 1 172.228 -0.521 10 30 ABEEMO C[C@H](C#N)C[NH2+]C(C)(CO)CO 129166782 573244122 /nfs/dbraw/zinc/24/41/22/573244122.db2.gz NKETXCCIMATXQR-SSDOTTSWSA-N 1 1 172.228 -0.521 10 30 ABEEMO C[N@H+]1CC[C@@H]([C@H](N)C#N)C1 259139449 573600647 /nfs/dbraw/zinc/60/06/47/573600647.db2.gz SZSWQOFIIOGBKE-RNFRBKRXSA-N 1 1 139.202 -0.211 10 30 ABEEMO C[N@H+]1C[C@@H](C#N)[C@@H](CO)C1 75527796 573600736 /nfs/dbraw/zinc/60/07/36/573600736.db2.gz VQSRZNFQRXUHKY-RNFRBKRXSA-N 1 1 140.186 -0.320 10 30 ABEEMO C[N@@H+]1C[C@@H](C#N)[C@@H](CO)C1 75527796 573600743 /nfs/dbraw/zinc/60/07/43/573600743.db2.gz VQSRZNFQRXUHKY-RNFRBKRXSA-N 1 1 140.186 -0.320 10 30 ABEEMO N#C[C@@]1(NCCCO)CCC[NH2+]C1 86161511 573277442 /nfs/dbraw/zinc/27/74/42/573277442.db2.gz KUPGDGMYQZLKMI-VIFPVBQESA-N 1 1 183.255 -0.396 10 30 ABEEMO CCN1CCC[C@H](NC(N)=[NH+]N)C1 82955623 573322564 /nfs/dbraw/zinc/32/25/64/573322564.db2.gz CWRIOTGEZSQDJG-ZETCQYMHSA-N 1 1 185.275 -0.751 10 30 ABEEMO C#C[C@]1(O)CCC[N@H+](C[C@@H](C)O)C1 642830832 573336658 /nfs/dbraw/zinc/33/66/58/573336658.db2.gz CIOUPAMVFSEUHK-ZJUUUORDSA-N 1 1 183.251 -0.173 10 30 ABEEMO N#Cc1ccc(C[NH2+]CC(N)=O)o1 135558882 573356424 /nfs/dbraw/zinc/35/64/24/573356424.db2.gz KTNVXYKJDQBFET-UHFFFAOYSA-N 1 1 179.179 -0.274 10 30 ABEEMO C[N@H+]1CC[C@@H](C#CCO)C1 258009492 573356512 /nfs/dbraw/zinc/35/65/12/573356512.db2.gz AYVGAVMVCMNBSA-MRVPVSSYSA-N 1 1 139.198 -0.066 10 30 ABEEMO C[N@H+]1CC[C@H](C#CCO)C1 258009493 573356593 /nfs/dbraw/zinc/35/65/93/573356593.db2.gz AYVGAVMVCMNBSA-QMMMGPOBSA-N 1 1 139.198 -0.066 10 30 ABEEMO C[N@@H+]1CC[C@@H]1C=O 118001131 573382295 /nfs/dbraw/zinc/38/22/95/573382295.db2.gz ZFLRJCZLXWBHNO-RXMQYKEDSA-N 1 1 99.133 -0.111 10 30 ABEEMO C[N@H+]1CC[C@@H]1C=O 118001131 573382300 /nfs/dbraw/zinc/38/23/00/573382300.db2.gz ZFLRJCZLXWBHNO-RXMQYKEDSA-N 1 1 99.133 -0.111 10 30 ABEEMO C[C@H](CC#N)[NH2+]CCNC(N)=O 133216039 573383062 /nfs/dbraw/zinc/38/30/62/573383062.db2.gz GYIHBIROZFJSQT-ZCFIWIBFSA-N 1 1 170.216 -0.454 10 30 ABEEMO C[C@@H]([NH3+])[C@@H](C#N)N1CCOCC1 238375919 573383411 /nfs/dbraw/zinc/38/34/11/573383411.db2.gz HFWSFIPMWACEFV-HTQZYQBOSA-N 1 1 169.228 -0.442 10 30 ABEEMO COCC[N@H+]1CC[C@H](NCC#N)C1 259432762 573383634 /nfs/dbraw/zinc/38/36/34/573383634.db2.gz URECHZSVLMJSFM-VIFPVBQESA-N 1 1 183.255 -0.180 10 30 ABEEMO C[N@H+]1CC[C@@H](C#N)[C@H](O)C1 107217895 573410899 /nfs/dbraw/zinc/41/08/99/573410899.db2.gz JQVYOTZAYDEXBL-NKWVEPMBSA-N 1 1 140.186 -0.177 10 30 ABEEMO C[C@H]1[NH2+]CC2=NOC(=O)[C@@H]21 107217782 573410910 /nfs/dbraw/zinc/41/09/10/573410910.db2.gz BFOXBENSHMSQFB-NQXXGFSBSA-N 1 1 140.142 -0.493 10 30 ABEEMO C[C@@H]1[C@@H](O)[C@H](C#N)C[N@@H+]1C 107217882 573410318 /nfs/dbraw/zinc/41/03/18/573410318.db2.gz UVWCYDOVKBJRSZ-FSDSQADBSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@@H](O)[C@H](C#N)C[N@H+]1C 107217882 573410323 /nfs/dbraw/zinc/41/03/23/573410323.db2.gz UVWCYDOVKBJRSZ-FSDSQADBSA-N 1 1 140.186 -0.179 10 30 ABEEMO N#CC[C@@H]1CNCC[C@@H]1[NH3+] 258649799 573430336 /nfs/dbraw/zinc/43/03/36/573430336.db2.gz ZKFRTSFIHNPAFD-RQJHMYQMSA-N 1 1 139.202 -0.163 10 30 ABEEMO C#C[C@]1(O)CCCN(CC#CC[NH3+])C1 717425933 573445034 /nfs/dbraw/zinc/44/50/34/573445034.db2.gz CVBHQCIUVUCLQK-NSHDSACASA-N 1 1 192.262 -0.591 10 30 ABEEMO CN[C@H](C#N)CN(C)[C@@H]1CC[N@@H+](C)C1 308591186 573453567 /nfs/dbraw/zinc/45/35/67/573453567.db2.gz VNYWDEXJAUCJJA-NXEZZACHSA-N 1 1 196.298 -0.266 10 30 ABEEMO CN[C@H](C#N)CN(C)[C@H]1CC[N@@H+](C)C1 308591192 573453647 /nfs/dbraw/zinc/45/36/47/573453647.db2.gz VNYWDEXJAUCJJA-ZJUUUORDSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[N@H+]1CC[C@H]([C@@H](N)C=O)C1 259454828 573453665 /nfs/dbraw/zinc/45/36/65/573453665.db2.gz QOLBHDPUQKMUNS-BQBZGAKWSA-N 1 1 142.202 -0.536 10 30 ABEEMO C[N@H+]1CCC[C@H]1CNC(=O)NCC=O 258377604 573461186 /nfs/dbraw/zinc/46/11/86/573461186.db2.gz HBIXYNNSAIGOSA-QMMMGPOBSA-N 1 1 199.254 -0.421 10 30 ABEEMO C[C@@H](O)[C@@H](C=O)[NH+](C)C 238409126 573467323 /nfs/dbraw/zinc/46/73/23/573467323.db2.gz QQDVWOZJSBLJDJ-PHDIDXHHSA-N 1 1 131.175 -0.504 10 30 ABEEMO CNC(=O)[C@H]1C[C@@H](S)C[N@H+]1C 141595588 573472452 /nfs/dbraw/zinc/47/24/52/573472452.db2.gz GWKDDULOUSDJAV-PHDIDXHHSA-N 1 1 174.269 -0.265 10 30 ABEEMO N#Cc1cc(=O)n2c(c1N)[NH2+]CC2 259479284 573505259 /nfs/dbraw/zinc/50/52/59/573505259.db2.gz ACBCCUOBXBPYDQ-UHFFFAOYSA-N 1 1 176.179 -0.272 10 30 ABEEMO C[NH2+]CCC1C=NOC1=O 107324335 573507932 /nfs/dbraw/zinc/50/79/32/573507932.db2.gz GCAOAFAQGYNNSE-YFKPBYRVSA-N 1 1 142.158 -0.245 10 30 ABEEMO CC[N@H+](CC=O)CCCO 124565400 573524185 /nfs/dbraw/zinc/52/41/85/573524185.db2.gz UICXQPOQRYZIFI-UHFFFAOYSA-N 1 1 145.202 -0.110 10 30 ABEEMO C#CCN(C)CCn1cc(C[NH3+])nn1 130330823 573544914 /nfs/dbraw/zinc/54/49/14/573544914.db2.gz YTZJENQLDGWACW-UHFFFAOYSA-N 1 1 193.254 -0.698 10 30 ABEEMO C#CCCN(CC#CC[NH3+])CCOC 717476710 573544340 /nfs/dbraw/zinc/54/43/40/573544340.db2.gz OWYRINUYEHYMAU-UHFFFAOYSA-N 1 1 194.278 -0.080 10 30 ABEEMO CN1CCN2CC[N@H+](C)C[C@@H]2[C@@H]1C#N 259512492 573567731 /nfs/dbraw/zinc/56/77/31/573567731.db2.gz AASCJFYNFPAZKG-VHSXEESVSA-N 1 1 194.282 -0.560 10 30 ABEEMO CN1CCN2CC[N@@H+](C)C[C@@H]2[C@@H]1C#N 259512492 573567736 /nfs/dbraw/zinc/56/77/36/573567736.db2.gz AASCJFYNFPAZKG-VHSXEESVSA-N 1 1 194.282 -0.560 10 30 ABEEMO C[C@@H]([NH2+]C1(CO)CC1)/C(N)=N/O 126566781 573567535 /nfs/dbraw/zinc/56/75/35/573567535.db2.gz IMLRMTHLSPAEFR-RXMQYKEDSA-N 1 1 173.216 -0.764 10 30 ABEEMO C=CC[N@@H+](CCO)CCn1cncn1 393539421 573599484 /nfs/dbraw/zinc/59/94/84/573599484.db2.gz SGSTZPRVAQIWLM-UHFFFAOYSA-N 1 1 196.254 -0.242 10 30 ABEEMO C[C@@H]1C[C@@H](NCC#CCO)C[N@H+]1C 717504900 573599610 /nfs/dbraw/zinc/59/96/10/573599610.db2.gz ALXGMTQUTMSRIL-NXEZZACHSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@@H]1C[C@@H]([NH2+]CC#CCO)CN1C 717504900 573599616 /nfs/dbraw/zinc/59/96/16/573599616.db2.gz ALXGMTQUTMSRIL-NXEZZACHSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H](O)C[C@H](C=O)[NH+](C)C 238449428 573613192 /nfs/dbraw/zinc/61/31/92/573613192.db2.gz FYFQVLFPWIDDLE-NKWVEPMBSA-N 1 1 145.202 -0.114 10 30 ABEEMO C#CC[N@H+](CC)C[C@@H](O)C(=O)OC 308406719 573613959 /nfs/dbraw/zinc/61/39/59/573613959.db2.gz JYMFEWNJRUSPIM-MRVPVSSYSA-N 1 1 185.223 -0.525 10 30 ABEEMO NC(=O)[C@@H]1CCC[N@@H+](CC[C@@H]2CO2)C1 308643045 573614648 /nfs/dbraw/zinc/61/46/48/573614648.db2.gz FAVKZWOSYSYSBZ-RKDXNWHRSA-N 1 1 198.266 -0.027 10 30 ABEEMO NC(=O)[C@@H]1CCC[N@@H+](CC[C@H]2CO2)C1 308643042 573614224 /nfs/dbraw/zinc/61/42/24/573614224.db2.gz FAVKZWOSYSYSBZ-BDAKNGLRSA-N 1 1 198.266 -0.027 10 30 ABEEMO NC(=O)[C@H]1CCC[N@@H+](CC[C@H]2CO2)C1 308643044 573616993 /nfs/dbraw/zinc/61/69/93/573616993.db2.gz FAVKZWOSYSYSBZ-IUCAKERBSA-N 1 1 198.266 -0.027 10 30 ABEEMO Cc1cnn(C)c1C[NH2+]CC#CCO 717515228 573637438 /nfs/dbraw/zinc/63/74/38/573637438.db2.gz SVNQQZNXAZBYQT-UHFFFAOYSA-N 1 1 193.250 -0.186 10 30 ABEEMO C#CCNC(=O)C[N@H+](C)CC 107856435 573665781 /nfs/dbraw/zinc/66/57/81/573665781.db2.gz VWWAWQSIHWOFCX-UHFFFAOYSA-N 1 1 154.213 -0.313 10 30 ABEEMO C=CCC[N@H+](CCOC)CC(N)=O 308421757 573687504 /nfs/dbraw/zinc/68/75/04/573687504.db2.gz OYOBQRWJKANRHL-UHFFFAOYSA-N 1 1 186.255 -0.004 10 30 ABEEMO N#CCCNC(=O)[C@H]1COCC[NH2+]1 83872281 573690792 /nfs/dbraw/zinc/69/07/92/573690792.db2.gz DDHQZWOVIUGARV-SSDOTTSWSA-N 1 1 183.211 -0.995 10 30 ABEEMO C[C@@H](CC#N)NC(=O)[C@H]1COCC[NH2+]1 83873420 573691787 /nfs/dbraw/zinc/69/17/87/573691787.db2.gz CCPUVOVZOUJCOG-JGVFFNPUSA-N 1 1 197.238 -0.607 10 30 ABEEMO C[C@H](C#N)CNC(=O)[C@H]1COCC[NH2+]1 83873525 573691842 /nfs/dbraw/zinc/69/18/42/573691842.db2.gz BYBLYXVZDXONTP-HTQZYQBOSA-N 1 1 197.238 -0.749 10 30 ABEEMO C[C@H](C#N)CNC(=O)[C@@H]1COCC[NH2+]1 83873521 573693644 /nfs/dbraw/zinc/69/36/44/573693644.db2.gz BYBLYXVZDXONTP-SFYZADRCSA-N 1 1 197.238 -0.749 10 30 ABEEMO C[C@H](CC#N)NC(=O)[C@@H]1COCC[NH2+]1 83873418 573693211 /nfs/dbraw/zinc/69/32/11/573693211.db2.gz CCPUVOVZOUJCOG-SFYZADRCSA-N 1 1 197.238 -0.607 10 30 ABEEMO C[C@@H](C#N)CNC(=O)[C@@H]1COCC[NH2+]1 83873523 573693326 /nfs/dbraw/zinc/69/33/26/573693326.db2.gz BYBLYXVZDXONTP-YUMQZZPRSA-N 1 1 197.238 -0.749 10 30 ABEEMO C[C@@H](CC#N)NC(=O)[C@@H]1COCC[NH2+]1 83873416 573693548 /nfs/dbraw/zinc/69/35/48/573693548.db2.gz CCPUVOVZOUJCOG-YUMQZZPRSA-N 1 1 197.238 -0.607 10 30 ABEEMO N/C(=N/O)N1CC[N@@H+]2CCCC[C@@H]2C1 86930353 573696353 /nfs/dbraw/zinc/69/63/53/573696353.db2.gz UGDSQHCFFCSBAV-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CC[N@H+]2CCCC[C@@H]2C1 86930353 573696359 /nfs/dbraw/zinc/69/63/59/573696359.db2.gz UGDSQHCFFCSBAV-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO C[C@H](O)[C@H](C=O)[NH+](C)C 238483641 573703615 /nfs/dbraw/zinc/70/36/15/573703615.db2.gz QQDVWOZJSBLJDJ-WDSKDSINSA-N 1 1 131.175 -0.504 10 30 ABEEMO C#CCC[N@H+](C)C[C@@H]1CNCCO1 126863054 573705870 /nfs/dbraw/zinc/70/58/70/573705870.db2.gz ITJDNHFILRZARI-JTQLQIEISA-N 1 1 182.267 -0.070 10 30 ABEEMO C#CCC[N@H+](C)C[C@H]1CNCCO1 126863287 573706140 /nfs/dbraw/zinc/70/61/40/573706140.db2.gz ITJDNHFILRZARI-SNVBAGLBSA-N 1 1 182.267 -0.070 10 30 ABEEMO C[C@H](C=O)C[N@H+]1CC[C@H](O)C1 108284010 573724191 /nfs/dbraw/zinc/72/41/91/573724191.db2.gz XZPJWIWZFLAYMM-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H](C=O)C[N@H+]1CC[C@H](O)C1 108284012 573725459 /nfs/dbraw/zinc/72/54/59/573725459.db2.gz XZPJWIWZFLAYMM-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[C@@H]1C(=O)N(CC=O)CCC[N@H+]1C 258108483 573728149 /nfs/dbraw/zinc/72/81/49/573728149.db2.gz LCHAFMNGOOLKMB-MRVPVSSYSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@@H]1C(=O)N(CC=O)CCC[N@@H+]1C 258108483 573728152 /nfs/dbraw/zinc/72/81/52/573728152.db2.gz LCHAFMNGOOLKMB-MRVPVSSYSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[N@H+]1CC[C@@H](CNC(=O)CS)C1 84003672 573735277 /nfs/dbraw/zinc/73/52/77/573735277.db2.gz YGMOQBSYNGDOOZ-ZETCQYMHSA-N 1 1 188.296 -0.016 10 30 ABEEMO C[N@H+]1CC[C@H](CNC(=O)CS)C1 84003671 573735577 /nfs/dbraw/zinc/73/55/77/573735577.db2.gz YGMOQBSYNGDOOZ-SSDOTTSWSA-N 1 1 188.296 -0.016 10 30 ABEEMO CCOCCSC(=N)NC(N)=[NH2+] 215770570 573747127 /nfs/dbraw/zinc/74/71/27/573747127.db2.gz JPEYHQPPXJRPCZ-UHFFFAOYSA-N 1 1 190.272 -0.036 10 30 ABEEMO COCCCSC(=N)NC(N)=[NH2+] 215770043 573747478 /nfs/dbraw/zinc/74/74/78/573747478.db2.gz XVNVCJOBVKUHLV-UHFFFAOYSA-N 1 1 190.272 -0.036 10 30 ABEEMO OCC#CCN[C@@H]1CC[N@H+](C2CC2)C1 717551387 573750744 /nfs/dbraw/zinc/75/07/44/573750744.db2.gz QUMUSHKMABRWOU-SNVBAGLBSA-N 1 1 194.278 -0.192 10 30 ABEEMO OCC#CCN[C@@H]1CC[N@@H+](C2CC2)C1 717551387 573750738 /nfs/dbraw/zinc/75/07/38/573750738.db2.gz QUMUSHKMABRWOU-SNVBAGLBSA-N 1 1 194.278 -0.192 10 30 ABEEMO CC[NH+]1CCN(C(=O)NCC#N)CC1 217264374 573753994 /nfs/dbraw/zinc/75/39/94/573753994.db2.gz MAOOKINJQOAXMH-UHFFFAOYSA-N 1 1 196.254 -0.143 10 30 ABEEMO CC(=O)N[C@@H]1CC[N@@H+](CC[C@H]2CO2)C1 308711739 573767687 /nfs/dbraw/zinc/76/76/87/573767687.db2.gz ZEDPKTCEKRFPJW-ZJUUUORDSA-N 1 1 198.266 -0.014 10 30 ABEEMO CC(=O)N[C@H]1CC[N@@H+](CC[C@@H]2CO2)C1 308711738 573770948 /nfs/dbraw/zinc/77/09/48/573770948.db2.gz ZEDPKTCEKRFPJW-VHSXEESVSA-N 1 1 198.266 -0.014 10 30 ABEEMO C[NH+]1CCC(NCC=O)CC1 258932573 573771041 /nfs/dbraw/zinc/77/10/41/573771041.db2.gz RZBUECYCTDVSMI-UHFFFAOYSA-N 1 1 156.229 -0.131 10 30 ABEEMO C=CC[N@@H+](C)CC(=O)NC(=O)OC 308442976 573798910 /nfs/dbraw/zinc/79/89/10/573798910.db2.gz ZUPJOUSNCKKKBR-UHFFFAOYSA-N 1 1 186.211 -0.013 10 30 ABEEMO C=CC[N@H+](C)CC(=O)NC(=O)OC 308442976 573798917 /nfs/dbraw/zinc/79/89/17/573798917.db2.gz ZUPJOUSNCKKKBR-UHFFFAOYSA-N 1 1 186.211 -0.013 10 30 ABEEMO C=CC(=O)[C@@H]1C[NH2+]CCN1C(=O)C=C 35904672 573799275 /nfs/dbraw/zinc/79/92/75/573799275.db2.gz LFYMIRQGCLQTGU-QMMMGPOBSA-N 1 1 194.234 -0.272 10 30 ABEEMO CC(C)(C#N)C[N@@H+]1CC[C@](O)(CO)C1 405113025 573802759 /nfs/dbraw/zinc/80/27/59/573802759.db2.gz UQWZTTMZUXZUBW-SNVBAGLBSA-N 1 1 198.266 -0.035 10 30 ABEEMO CC(C)(C#N)C[N@H+]1CC[C@](O)(CO)C1 405113025 573802764 /nfs/dbraw/zinc/80/27/64/573802764.db2.gz UQWZTTMZUXZUBW-SNVBAGLBSA-N 1 1 198.266 -0.035 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H](O)COC 308443528 573803629 /nfs/dbraw/zinc/80/36/29/573803629.db2.gz AFGMKJBAYLKFTA-JTQLQIEISA-N 1 1 181.235 -0.438 10 30 ABEEMO CO[C@]1(C=O)CC[N@@H+](C)C1 258431534 573824579 /nfs/dbraw/zinc/82/45/79/573824579.db2.gz CZLIHNYGDWCBKR-SSDOTTSWSA-N 1 1 143.186 -0.094 10 30 ABEEMO C[N@H+]1CC[C@@H](O)[C@H](CC=O)C1 259209236 573846019 /nfs/dbraw/zinc/84/60/19/573846019.db2.gz JKHIVEKFCXKQFU-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO Cn1nc(C[NH3+])c(C#N)c1N 107282517 573849024 /nfs/dbraw/zinc/84/90/24/573849024.db2.gz MCEBQWKYVNJGFQ-UHFFFAOYSA-N 1 1 151.173 -0.667 10 30 ABEEMO C=CC[C@H](C)[N@H+]1CC[C@](O)(C(N)=O)C1 715028757 573856362 /nfs/dbraw/zinc/85/63/62/573856362.db2.gz MAVPWSRQNBBSBP-WCBMZHEXSA-N 1 1 198.266 -0.127 10 30 ABEEMO CC1(C)S[C@H]2[C@H]([NH3+])C(=O)N2[C@@H]1C#N 197071346 573856764 /nfs/dbraw/zinc/85/67/64/573856764.db2.gz WFJMRVARTHEOQS-XAHCXIQSSA-N 1 1 197.263 -0.100 10 30 ABEEMO C=CC[C@@H](C)[N@H+]1CC[C@](O)(C(N)=O)C1 715028754 573857036 /nfs/dbraw/zinc/85/70/36/573857036.db2.gz MAVPWSRQNBBSBP-PSASIEDQSA-N 1 1 198.266 -0.127 10 30 ABEEMO C[N@H+]1C[C@@H]2CNC[C@H](C#N)[C@H]2C1 259576254 573857734 /nfs/dbraw/zinc/85/77/34/573857734.db2.gz JUCMXDKWGZPDIK-XHNCKOQMSA-N 1 1 165.240 -0.093 10 30 ABEEMO C[N@H+]1C[C@@H]2CNC[C@@H](C#N)[C@H]2C1 259576248 573858422 /nfs/dbraw/zinc/85/84/22/573858422.db2.gz JUCMXDKWGZPDIK-HRDYMLBCSA-N 1 1 165.240 -0.093 10 30 ABEEMO C[N@H+]1C[C@@H]2CNC[C@H](C#N)[C@@H]2C1 259576245 573861047 /nfs/dbraw/zinc/86/10/47/573861047.db2.gz JUCMXDKWGZPDIK-CIUDSAMLSA-N 1 1 165.240 -0.093 10 30 ABEEMO C[C@@H](C#N)C[NH2+][C@H]1CCC(=O)NC1=O 84405068 573871669 /nfs/dbraw/zinc/87/16/69/573871669.db2.gz KCTBPRQLEVSODX-BQBZGAKWSA-N 1 1 195.222 -0.459 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCOC[C@@H]2C#N)C1 259575804 573871852 /nfs/dbraw/zinc/87/18/52/573871852.db2.gz BAERCWYVOMJQJV-UWVGGRQHSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[C@H](CC#N)[NH2+][C@@H]1CCC(=O)NC1=O 84405388 573872661 /nfs/dbraw/zinc/87/26/61/573872661.db2.gz HSTZOQZNHNDPQA-RNFRBKRXSA-N 1 1 195.222 -0.317 10 30 ABEEMO C[C@H](C#N)C[NH2+][C@H]1CCC(=O)NC1=O 84405065 573873018 /nfs/dbraw/zinc/87/30/18/573873018.db2.gz KCTBPRQLEVSODX-RQJHMYQMSA-N 1 1 195.222 -0.459 10 30 ABEEMO C[C@@H](CC#N)[NH2+][C@H]1CCC(=O)NC1=O 84405390 573873855 /nfs/dbraw/zinc/87/38/55/573873855.db2.gz HSTZOQZNHNDPQA-BQBZGAKWSA-N 1 1 195.222 -0.317 10 30 ABEEMO C[C@@H](C#N)C[NH2+][C@@H]1CCC(=O)NC1=O 84405063 573874062 /nfs/dbraw/zinc/87/40/62/573874062.db2.gz KCTBPRQLEVSODX-NKWVEPMBSA-N 1 1 195.222 -0.459 10 30 ABEEMO C#CC1C(C=NN)=CNC=C1C=[NH+]N 238551652 573874179 /nfs/dbraw/zinc/87/41/79/573874179.db2.gz DSBJVJWDEAPJNK-ACFHMISVSA-N 1 1 189.222 -0.504 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCOC[C@H]2C#N)C1 259575802 573874188 /nfs/dbraw/zinc/87/41/88/573874188.db2.gz BAERCWYVOMJQJV-NXEZZACHSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCOC[C@H]2C#N)C1 259575806 573874421 /nfs/dbraw/zinc/87/44/21/573874421.db2.gz BAERCWYVOMJQJV-VHSXEESVSA-N 1 1 195.266 -0.085 10 30 ABEEMO CC#CCNC[C@H](O)C[N@H+](C)CC 393567431 573874986 /nfs/dbraw/zinc/87/49/86/573874986.db2.gz OHNQOOJMQXECPS-JTQLQIEISA-N 1 1 184.283 -0.088 10 30 ABEEMO C[C@H](C#N)C[NH2+][C@@H]1CCC(=O)NC1=O 84405061 573875496 /nfs/dbraw/zinc/87/54/96/573875496.db2.gz KCTBPRQLEVSODX-RNFRBKRXSA-N 1 1 195.222 -0.459 10 30 ABEEMO C[N@@H+]1C[C@H](CC#N)[C@@H](O)C1 258518599 573875597 /nfs/dbraw/zinc/87/55/97/573875597.db2.gz LYPPOBMRXHQCLI-BQBZGAKWSA-N 1 1 140.186 -0.177 10 30 ABEEMO C[N@H+]1C[C@H](O)[C@H](CC#N)C1 258518635 573878007 /nfs/dbraw/zinc/87/80/07/573878007.db2.gz LYPPOBMRXHQCLI-RQJHMYQMSA-N 1 1 140.186 -0.177 10 30 ABEEMO NNOC(=O)CC[N@@H+]1CC[C@H](F)C1 689828054 573880835 /nfs/dbraw/zinc/88/08/35/573880835.db2.gz NZAWBUHQMVJPQL-LURJTMIESA-N 1 1 191.206 -0.658 10 30 ABEEMO NNOC(=O)CC[N@H+]1CC[C@H](F)C1 689828054 573880840 /nfs/dbraw/zinc/88/08/40/573880840.db2.gz NZAWBUHQMVJPQL-LURJTMIESA-N 1 1 191.206 -0.658 10 30 ABEEMO CN(C)[C@@H]1CCCN(C(N)=[NH+]N)C1 84420449 573883859 /nfs/dbraw/zinc/88/38/59/573883859.db2.gz ZLTJJAYZRBLLSU-SSDOTTSWSA-N 1 1 185.275 -0.799 10 30 ABEEMO C[C@H]([NH3+])Cc1ncc(C#N)c(=O)[nH]1 84444914 573895378 /nfs/dbraw/zinc/89/53/78/573895378.db2.gz IJMOHFYNROVQFV-YFKPBYRVSA-N 1 1 178.195 -0.056 10 30 ABEEMO C[N@H+]1CC[C@@H](C(=O)[C@@H]2CO2)C1 259228236 573897966 /nfs/dbraw/zinc/89/79/66/573897966.db2.gz ORSAIMYVKSAQNE-RQJHMYQMSA-N 1 1 155.197 -0.094 10 30 ABEEMO N#C[C@H]1CCS(=O)(=O)CC[C@@H]1[NH3+] 257896171 573904371 /nfs/dbraw/zinc/90/43/71/573904371.db2.gz YAGTYEWORJDTEE-RQJHMYQMSA-N 1 1 188.252 -0.338 10 30 ABEEMO N#C[C@H]1CCS(=O)(=O)CC[C@H]1[NH3+] 257896169 573906807 /nfs/dbraw/zinc/90/68/07/573906807.db2.gz YAGTYEWORJDTEE-RNFRBKRXSA-N 1 1 188.252 -0.338 10 30 ABEEMO CNC(=O)CC[NH2+]CCC#N 44994567 573936765 /nfs/dbraw/zinc/93/67/65/573936765.db2.gz RAGCZISAMRMLRT-UHFFFAOYSA-N 1 1 155.201 -0.374 10 30 ABEEMO C=CC[N@@H+](C)CC(N)=O 104084126 573953573 /nfs/dbraw/zinc/95/35/73/573953573.db2.gz YEOOCPWXOADHKR-UHFFFAOYSA-N 1 1 128.175 -0.411 10 30 ABEEMO C=CC[N@H+](C)CC(N)=O 104084126 573953579 /nfs/dbraw/zinc/95/35/79/573953579.db2.gz YEOOCPWXOADHKR-UHFFFAOYSA-N 1 1 128.175 -0.411 10 30 ABEEMO CCC[N@@H+](CCO)CC/C(N)=N\O 42452802 573957496 /nfs/dbraw/zinc/95/74/96/573957496.db2.gz CRVPOQCSGOPCMJ-UHFFFAOYSA-N 1 1 189.259 -0.173 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)O[C@@H](C)COC 127865573 573957602 /nfs/dbraw/zinc/95/76/02/573957602.db2.gz QUWYDRSNEIMUTK-YUMQZZPRSA-N 1 1 185.223 -0.085 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)O[C@@H](C)COC 127865169 573957699 /nfs/dbraw/zinc/95/76/99/573957699.db2.gz QUWYDRSNEIMUTK-JGVFFNPUSA-N 1 1 185.223 -0.085 10 30 ABEEMO CN1CC[N@H+](C)C[C@H]1C=O 81914946 573974723 /nfs/dbraw/zinc/97/47/23/573974723.db2.gz BNUNJSPRIXWOEG-ZETCQYMHSA-N 1 1 142.202 -0.569 10 30 ABEEMO CN1CC[N@@H+](C)C[C@H]1C=O 81914946 573974728 /nfs/dbraw/zinc/97/47/28/573974728.db2.gz BNUNJSPRIXWOEG-ZETCQYMHSA-N 1 1 142.202 -0.569 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@@H+](CC)CCO1 127979341 573985987 /nfs/dbraw/zinc/98/59/87/573985987.db2.gz VIIHBHJGMBGCEW-RKDXNWHRSA-N 1 1 185.271 -0.275 10 30 ABEEMO N#C[C@@H](C[NH3+])Cc1cn2c(n1)NCC2 259590853 573993051 /nfs/dbraw/zinc/99/30/51/573993051.db2.gz FPOMTCLGHKOUNW-SSDOTTSWSA-N 1 1 191.238 -0.050 10 30 ABEEMO C=CC[C@@H](NN)[C@@H]1C[N@H+](C)CCN1C 127905887 573997714 /nfs/dbraw/zinc/99/77/14/573997714.db2.gz QYBLDRLCCGHZKS-ZJUUUORDSA-N 1 1 198.314 -0.360 10 30 ABEEMO COCCCOC(=O)[C@@H]([NH3+])CS 48631912 574013231 /nfs/dbraw/zinc/01/32/31/574013231.db2.gz PKEQCVOVTCFZLE-LURJTMIESA-N 1 1 193.268 -0.177 10 30 ABEEMO COCCOC(=O)[C@H]([NH3+])CS 48638905 574016596 /nfs/dbraw/zinc/01/65/96/574016596.db2.gz QZNAOBYPAWMOAQ-RXMQYKEDSA-N 1 1 179.241 -0.567 10 30 ABEEMO COCCOC(=O)[C@@H]([NH3+])CCS 48639103 574016605 /nfs/dbraw/zinc/01/66/05/574016605.db2.gz XMOOCJQEHRLZKT-LURJTMIESA-N 1 1 193.268 -0.177 10 30 ABEEMO CC#CC(=O)N1CC([NH2+]C2COC2)C1 1157602312 760763964 /nfs/dbraw/zinc/76/39/64/760763964.db2.gz VGMGLVXEYYFVAB-UHFFFAOYSA-N 1 1 194.234 -0.791 10 30 ABEEMO C[NH+]1CCN(C(=O)[C@@H]2C[C@@H]2C#N)CC1 1186970747 761574399 /nfs/dbraw/zinc/57/43/99/761574399.db2.gz LSQMEOSUPICZSK-RKDXNWHRSA-N 1 1 193.250 -0.080 10 30 ABEEMO CC#CC[N@@H+]1C[C@@H](CCO)[C@@H](CO)C1 1198751426 761717524 /nfs/dbraw/zinc/71/75/24/761717524.db2.gz DGEKDITUZOLMJB-GHMZBOCLSA-N 1 1 197.278 -0.068 10 30 ABEEMO CC#CC[N@H+]1C[C@@H](CO)[C@@H](CCO)C1 1198751434 761718939 /nfs/dbraw/zinc/71/89/39/761718939.db2.gz DGEKDITUZOLMJB-QWRGUYRKSA-N 1 1 197.278 -0.068 10 30 ABEEMO CC#CC[N@H+]1C[C@@H](CO)[C@H](CCO)C1 1198751433 761719029 /nfs/dbraw/zinc/71/90/29/761719029.db2.gz DGEKDITUZOLMJB-MNOVXSKESA-N 1 1 197.278 -0.068 10 30 ABEEMO CC#CC[N@H+]1C[C@H](CO)[C@@H](CCO)C1 1198751437 761720002 /nfs/dbraw/zinc/72/00/02/761720002.db2.gz DGEKDITUZOLMJB-WDEREUQCSA-N 1 1 197.278 -0.068 10 30 ABEEMO C#CCCC[N@H+](C)C[C@H](O)CO 1209263745 762299254 /nfs/dbraw/zinc/29/92/54/762299254.db2.gz PXNANZCMTFWPBD-VIFPVBQESA-N 1 1 171.240 -0.315 10 30 ABEEMO C#CCCC[N@H+](C)C[C@@H](O)CO 1209263743 762300033 /nfs/dbraw/zinc/30/00/33/762300033.db2.gz PXNANZCMTFWPBD-SECBINFHSA-N 1 1 171.240 -0.315 10 30 ABEEMO C#CCNC(=O)[C@H]([NH3+])Cc1c[nH]cn1 1219879916 764005291 /nfs/dbraw/zinc/00/52/91/764005291.db2.gz QAHDKNDAVNRSNS-MRVPVSSYSA-N 1 1 192.222 -0.971 10 30 ABEEMO C#CCNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 1219879917 764007288 /nfs/dbraw/zinc/00/72/88/764007288.db2.gz QAHDKNDAVNRSNS-QMMMGPOBSA-N 1 1 192.222 -0.971 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC[C@@H](N)[C@H]1C 1246021085 765143609 /nfs/dbraw/zinc/14/36/09/765143609.db2.gz MUDAALWDPLIAMU-HRDYMLBCSA-N 1 1 170.256 -0.045 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@H](N)[C@H]1C 1246021085 765143613 /nfs/dbraw/zinc/14/36/13/765143613.db2.gz MUDAALWDPLIAMU-HRDYMLBCSA-N 1 1 170.256 -0.045 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CC[C@@H](N)[C@H]1C 1246021090 765148055 /nfs/dbraw/zinc/14/80/55/765148055.db2.gz MUDAALWDPLIAMU-IWSPIJDZSA-N 1 1 170.256 -0.045 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@@H](N)[C@H]1C 1246021090 765148068 /nfs/dbraw/zinc/14/80/68/765148068.db2.gz MUDAALWDPLIAMU-IWSPIJDZSA-N 1 1 170.256 -0.045 10 30 ABEEMO C=C[C@H](O)C[N@H+]1C[C@@H]2CC[C@]2(N)C1 1246046518 765152616 /nfs/dbraw/zinc/15/26/16/765152616.db2.gz OCSHNEMZVOWUDM-GUBZILKMSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@@H]2CC[C@]2(N)C1 1246046518 765152641 /nfs/dbraw/zinc/15/26/41/765152641.db2.gz OCSHNEMZVOWUDM-GUBZILKMSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@H+]1C[C@H]2CC[C@@]2(N)C1 1246046520 765153022 /nfs/dbraw/zinc/15/30/22/765153022.db2.gz OCSHNEMZVOWUDM-KXUCPTDWSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H]2CC[C@@]2(N)C1 1246046520 765153027 /nfs/dbraw/zinc/15/30/27/765153027.db2.gz OCSHNEMZVOWUDM-KXUCPTDWSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1C[C@@H](N)[C@H](C)C1 1246035287 765153265 /nfs/dbraw/zinc/15/32/65/765153265.db2.gz ZBKSLSZOSZCEDB-IWSPIJDZSA-N 1 1 170.256 -0.188 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1C[C@@H](N)[C@H](C)C1 1246035287 765153269 /nfs/dbraw/zinc/15/32/69/765153269.db2.gz ZBKSLSZOSZCEDB-IWSPIJDZSA-N 1 1 170.256 -0.188 10 30 ABEEMO C=C[C@H](O)C[N@H+]1C[C@H]2CC[C@]2(N)C1 1246046523 765155965 /nfs/dbraw/zinc/15/59/65/765155965.db2.gz OCSHNEMZVOWUDM-UTLUCORTSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H]2CC[C@]2(N)C1 1246046523 765155975 /nfs/dbraw/zinc/15/59/75/765155975.db2.gz OCSHNEMZVOWUDM-UTLUCORTSA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@H+]1C[C@@H]2CC[C@@]2(N)C1 1246046521 765157494 /nfs/dbraw/zinc/15/74/94/765157494.db2.gz OCSHNEMZVOWUDM-LPEHRKFASA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@@H]2CC[C@@]2(N)C1 1246046521 765157515 /nfs/dbraw/zinc/15/75/15/765157515.db2.gz OCSHNEMZVOWUDM-LPEHRKFASA-N 1 1 182.267 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+](C)CCO 1246049782 765158305 /nfs/dbraw/zinc/15/83/05/765158305.db2.gz BHJWZQOOZWIBEW-ZETCQYMHSA-N 1 1 145.202 -0.543 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@@H](N)[C@H](C)C1 1246035281 765159287 /nfs/dbraw/zinc/15/92/87/765159287.db2.gz ZBKSLSZOSZCEDB-HRDYMLBCSA-N 1 1 170.256 -0.188 10 30 ABEEMO C=C[C@H](O)C[N@H+]1C[C@@H](N)[C@H](C)C1 1246035281 765159313 /nfs/dbraw/zinc/15/93/13/765159313.db2.gz ZBKSLSZOSZCEDB-HRDYMLBCSA-N 1 1 170.256 -0.188 10 30 ABEEMO C=C[C@@H](O)C[N@@H+](C)CCO 1246049781 765160560 /nfs/dbraw/zinc/16/05/60/765160560.db2.gz BHJWZQOOZWIBEW-SSDOTTSWSA-N 1 1 145.202 -0.543 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCC[C@@H]1CN 1246066590 765166166 /nfs/dbraw/zinc/16/61/66/765166166.db2.gz QULPKOJWWARUJH-BDAKNGLRSA-N 1 1 170.256 -0.044 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCC[C@@H]1CN 1246066590 765166171 /nfs/dbraw/zinc/16/61/71/765166171.db2.gz QULPKOJWWARUJH-BDAKNGLRSA-N 1 1 170.256 -0.044 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCC[C@@H]1CN 1246066606 765169902 /nfs/dbraw/zinc/16/99/02/765169902.db2.gz QULPKOJWWARUJH-RKDXNWHRSA-N 1 1 170.256 -0.044 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCC[C@@H]1CN 1246066606 765169912 /nfs/dbraw/zinc/16/99/12/765169912.db2.gz QULPKOJWWARUJH-RKDXNWHRSA-N 1 1 170.256 -0.044 10 30 ABEEMO COC(=O)[C@H](O)C[NH+]1CC(CC#N)C1 1252405017 767138371 /nfs/dbraw/zinc/13/83/71/767138371.db2.gz BLIZGZFQMIBWGW-MRVPVSSYSA-N 1 1 198.222 -0.634 10 30 ABEEMO COC(=O)[C@@H](O)C[NH+]1CC(CC#N)C1 1252405031 767139499 /nfs/dbraw/zinc/13/94/99/767139499.db2.gz BLIZGZFQMIBWGW-QMMMGPOBSA-N 1 1 198.222 -0.634 10 30 ABEEMO C=C[C@H](O)C[N@H+](C)CC(=O)NCC 1253567623 767225508 /nfs/dbraw/zinc/22/55/08/767225508.db2.gz QCOXPHFDVQWDNJ-QMMMGPOBSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCC[C@H]1C(N)=O 1253566571 767225714 /nfs/dbraw/zinc/22/57/14/767225714.db2.gz DHUUKIMQALWOLB-YUMQZZPRSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@H](O)C[NH+]1CC(OC)C1 1253567835 767225762 /nfs/dbraw/zinc/22/57/62/767225762.db2.gz UQAQFPIEVSXMMZ-ZETCQYMHSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)C[NH+]1CC(O)C1 1253567605 767226122 /nfs/dbraw/zinc/22/61/22/767226122.db2.gz PQCUFIXMTNJKTF-ZCFIWIBFSA-N 1 1 143.186 -0.790 10 30 ABEEMO C=C[C@H](O)C[NH+]1CC(O)C1 1253567601 767226193 /nfs/dbraw/zinc/22/61/93/767226193.db2.gz PQCUFIXMTNJKTF-LURJTMIESA-N 1 1 143.186 -0.790 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCC[C@@H](O)C1 1253567328 767226719 /nfs/dbraw/zinc/22/67/19/767226719.db2.gz MTJIIFAJHFFNRW-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCNC(=O)CC1 1253566561 767226997 /nfs/dbraw/zinc/22/69/97/767226997.db2.gz DFBXLVQZPQBQPI-QMMMGPOBSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCC[C@H]1C(N)=O 1253566570 767227435 /nfs/dbraw/zinc/22/74/35/767227435.db2.gz DHUUKIMQALWOLB-SFYZADRCSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@@H](O)C[NH+]1CC(OC)C1 1253567834 767227465 /nfs/dbraw/zinc/22/74/65/767227465.db2.gz UQAQFPIEVSXMMZ-SSDOTTSWSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCC[C@H](O)C1 1253567327 767227540 /nfs/dbraw/zinc/22/75/40/767227540.db2.gz MTJIIFAJHFFNRW-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[N@H+](C)CC(=O)NCC 1253567622 767227649 /nfs/dbraw/zinc/22/76/49/767227649.db2.gz QCOXPHFDVQWDNJ-MRVPVSSYSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCNC(=O)CC1 1253566560 767228951 /nfs/dbraw/zinc/22/89/51/767228951.db2.gz DFBXLVQZPQBQPI-MRVPVSSYSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCC[C@@H](O)C1 1253567330 767229131 /nfs/dbraw/zinc/22/91/31/767229131.db2.gz MTJIIFAJHFFNRW-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[NH+]1CC(C)(O)C1 1253567474 767229153 /nfs/dbraw/zinc/22/91/53/767229153.db2.gz OGCQGANPBJJEMY-ZETCQYMHSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCC[C@H](O)C1 1253567329 767229406 /nfs/dbraw/zinc/22/94/06/767229406.db2.gz MTJIIFAJHFFNRW-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[NH+]1CC(C)(O)C1 1253567467 767229441 /nfs/dbraw/zinc/22/94/41/767229441.db2.gz OGCQGANPBJJEMY-SSDOTTSWSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@H](O)[C@H](F)C1 1253571344 767230209 /nfs/dbraw/zinc/23/02/09/767230209.db2.gz GEYNMZVTPRYWQL-DJLDLDEBSA-N 1 1 189.230 -0.062 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC[C@@H](O)[C@H](F)C1 1253571344 767230218 /nfs/dbraw/zinc/23/02/18/767230218.db2.gz GEYNMZVTPRYWQL-DJLDLDEBSA-N 1 1 189.230 -0.062 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC(=O)N[C@H](C)C1 1253571286 767230387 /nfs/dbraw/zinc/23/03/87/767230387.db2.gz FOGLNYKRMRMVTG-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC(=O)N[C@H](C)C1 1253571286 767230388 /nfs/dbraw/zinc/23/03/88/767230388.db2.gz FOGLNYKRMRMVTG-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCC[C@@H]1CO 1253571480 767230444 /nfs/dbraw/zinc/23/04/44/767230444.db2.gz HENGRIAGUXKPRR-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@H](O)[C@@H](F)C1 1253571357 767230469 /nfs/dbraw/zinc/23/04/69/767230469.db2.gz GEYNMZVTPRYWQL-XHNCKOQMSA-N 1 1 189.230 -0.062 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC[C@@H](O)[C@@H](F)C1 1253571357 767230475 /nfs/dbraw/zinc/23/04/75/767230475.db2.gz GEYNMZVTPRYWQL-XHNCKOQMSA-N 1 1 189.230 -0.062 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@@](C)(O)C1 1253571292 767230785 /nfs/dbraw/zinc/23/07/85/767230785.db2.gz FQCQYIRVZSWPAA-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[N@H+](C)CC(=O)NC 1253570930 767230888 /nfs/dbraw/zinc/23/08/88/767230888.db2.gz DAROQXDELLJHDJ-ZETCQYMHSA-N 1 1 172.228 -0.789 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC(=O)N[C@@H](C)C1 1253571285 767231021 /nfs/dbraw/zinc/23/10/21/767231021.db2.gz FOGLNYKRMRMVTG-JGVFFNPUSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CC(=O)N[C@@H](C)C1 1253571285 767231026 /nfs/dbraw/zinc/23/10/26/767231026.db2.gz FOGLNYKRMRMVTG-JGVFFNPUSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+](C)CC(=O)NC 1253570923 767231038 /nfs/dbraw/zinc/23/10/38/767231038.db2.gz DAROQXDELLJHDJ-SSDOTTSWSA-N 1 1 172.228 -0.789 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CC[C@@H](O)C1 1253567966 767231055 /nfs/dbraw/zinc/23/10/55/767231055.db2.gz WTQAKCVCYGHYCG-HTQZYQBOSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=C[C@@H](O)C[NH+]1CC(N(C)C)C1 1253568204 767231463 /nfs/dbraw/zinc/23/14/63/767231463.db2.gz YIBXJFWNBIHRGA-SECBINFHSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCC[C@H]1CO 1253571484 767231773 /nfs/dbraw/zinc/23/17/73/767231773.db2.gz HENGRIAGUXKPRR-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@](C)(O)C1 1253571288 767232511 /nfs/dbraw/zinc/23/25/11/767232511.db2.gz FQCQYIRVZSWPAA-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCOC[C@H](O)C1 1253572229 767236196 /nfs/dbraw/zinc/23/61/96/767236196.db2.gz NEJCIRCASUFWMX-RKDXNWHRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC(=O)N[C@@H](C)C1 1253571287 767233175 /nfs/dbraw/zinc/23/31/75/767233175.db2.gz FOGLNYKRMRMVTG-YUMQZZPRSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC(=O)N[C@@H](C)C1 1253571287 767233183 /nfs/dbraw/zinc/23/31/83/767233183.db2.gz FOGLNYKRMRMVTG-YUMQZZPRSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@](C)(O)C1 1253571290 767233686 /nfs/dbraw/zinc/23/36/86/767233686.db2.gz FQCQYIRVZSWPAA-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCC[C@@H]1CO 1253571485 767233755 /nfs/dbraw/zinc/23/37/55/767233755.db2.gz HENGRIAGUXKPRR-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@](C)(O)C1 1253571289 767234023 /nfs/dbraw/zinc/23/40/23/767234023.db2.gz FQCQYIRVZSWPAA-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC(=O)N[C@H](C)C1 1253571284 767234072 /nfs/dbraw/zinc/23/40/72/767234072.db2.gz FOGLNYKRMRMVTG-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CC(=O)N[C@H](C)C1 1253571284 767234073 /nfs/dbraw/zinc/23/40/73/767234073.db2.gz FOGLNYKRMRMVTG-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC[C@@H](O)C1 1253567967 767234084 /nfs/dbraw/zinc/23/40/84/767234084.db2.gz WTQAKCVCYGHYCG-JGVFFNPUSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=C[C@H](O)C[NH+]1CC(N(C)C)C1 1253568205 767234394 /nfs/dbraw/zinc/23/43/94/767234394.db2.gz YIBXJFWNBIHRGA-VIFPVBQESA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCC[C@H]1CO 1253571482 767234333 /nfs/dbraw/zinc/23/43/33/767234333.db2.gz HENGRIAGUXKPRR-DTWKUNHWSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@](F)(CO)C1 1253574262 767235797 /nfs/dbraw/zinc/23/57/97/767235797.db2.gz XTIUKLJZXRSAHY-IUCAKERBSA-N 1 1 189.230 -0.060 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCO[C@H](CO)C1 1253572266 767236306 /nfs/dbraw/zinc/23/63/06/767236306.db2.gz NNHBLIJFYDKMIX-BDAKNGLRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCO[C@H](CO)C1 1253572266 767236314 /nfs/dbraw/zinc/23/63/14/767236314.db2.gz NNHBLIJFYDKMIX-BDAKNGLRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCCNC(=O)C1 1253573850 767236382 /nfs/dbraw/zinc/23/63/82/767236382.db2.gz WBMOGUHHNSJWSW-QMMMGPOBSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCO[C@H](CO)C1 1253572268 767236405 /nfs/dbraw/zinc/23/64/05/767236405.db2.gz NNHBLIJFYDKMIX-IUCAKERBSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCO[C@H](CO)C1 1253572268 767236410 /nfs/dbraw/zinc/23/64/10/767236410.db2.gz NNHBLIJFYDKMIX-IUCAKERBSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCOC[C@@H](O)C1 1253572227 767236533 /nfs/dbraw/zinc/23/65/33/767236533.db2.gz NEJCIRCASUFWMX-IUCAKERBSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@](F)(CO)C1 1253574261 767236587 /nfs/dbraw/zinc/23/65/87/767236587.db2.gz XTIUKLJZXRSAHY-DTWKUNHWSA-N 1 1 189.230 -0.060 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCCNC(=O)C1 1253573849 767236627 /nfs/dbraw/zinc/23/66/27/767236627.db2.gz WBMOGUHHNSJWSW-MRVPVSSYSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H](F)[C@H](O)C1 1253574474 767236640 /nfs/dbraw/zinc/23/66/40/767236640.db2.gz YYLKWXPCCCDBAJ-BIIVOSGPSA-N 1 1 175.203 -0.452 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](O)C1 1253572178 767236692 /nfs/dbraw/zinc/23/66/92/767236692.db2.gz MKOAGXVXWQAELS-XHNCKOQMSA-N 1 1 171.240 -0.154 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@@H](O)C[C@H]1C 1253572760 767237151 /nfs/dbraw/zinc/23/71/51/767237151.db2.gz PTSIYUROLYHDJC-VGMNWLOBSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCOC[C@@H](O)C1 1253572222 767237289 /nfs/dbraw/zinc/23/72/89/767237289.db2.gz NEJCIRCASUFWMX-BDAKNGLRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@](F)(CO)C1 1253574264 767237341 /nfs/dbraw/zinc/23/73/41/767237341.db2.gz XTIUKLJZXRSAHY-RKDXNWHRSA-N 1 1 189.230 -0.060 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCO[C@@H](CO)C1 1253572267 767237478 /nfs/dbraw/zinc/23/74/78/767237478.db2.gz NNHBLIJFYDKMIX-DTWKUNHWSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCO[C@@H](CO)C1 1253572267 767237479 /nfs/dbraw/zinc/23/74/79/767237479.db2.gz NNHBLIJFYDKMIX-DTWKUNHWSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H](C)[C@@H](O)C1 1253572170 767237905 /nfs/dbraw/zinc/23/79/05/767237905.db2.gz MKOAGXVXWQAELS-CIUDSAMLSA-N 1 1 171.240 -0.154 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCOC[C@H](O)C1 1253572225 767239082 /nfs/dbraw/zinc/23/90/82/767239082.db2.gz NEJCIRCASUFWMX-DTWKUNHWSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@H](O)C[C@H]1C 1253572686 767239109 /nfs/dbraw/zinc/23/91/09/767239109.db2.gz PTSIYUROLYHDJC-HRDYMLBCSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCO[C@@H](CO)C1 1253572269 767239687 /nfs/dbraw/zinc/23/96/87/767239687.db2.gz NNHBLIJFYDKMIX-RKDXNWHRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCO[C@@H](CO)C1 1253572269 767239694 /nfs/dbraw/zinc/23/96/94/767239694.db2.gz NNHBLIJFYDKMIX-RKDXNWHRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@@](F)(CO)C1 1253574260 767239840 /nfs/dbraw/zinc/23/98/40/767239840.db2.gz XTIUKLJZXRSAHY-BDAKNGLRSA-N 1 1 189.230 -0.060 10 30 ABEEMO C=C[C@@H](O)C[N@H+](C)C1COC1 1253579988 767240096 /nfs/dbraw/zinc/24/00/96/767240096.db2.gz VUQYLTJAKDUEGI-MRVPVSSYSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)C[NH+]1CC(NC(C)=O)C1 1253580668 767240105 /nfs/dbraw/zinc/24/01/05/767240105.db2.gz ZDURUSQPGNFKDB-SECBINFHSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+](C)CC(=O)N(C)C 1253578617 767241268 /nfs/dbraw/zinc/24/12/68/767241268.db2.gz FNMQHAFLGIANBK-MRVPVSSYSA-N 1 1 186.255 -0.447 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@@H](C(N)=O)C1 1253579419 767242005 /nfs/dbraw/zinc/24/20/05/767242005.db2.gz QJQNKOVECJFMFZ-HTQZYQBOSA-N 1 1 184.239 -0.660 10 30 ABEEMO C=C[C@H](O)C[N@H+](C)CC(=O)N(C)C 1253578618 767242738 /nfs/dbraw/zinc/24/27/38/767242738.db2.gz FNMQHAFLGIANBK-QMMMGPOBSA-N 1 1 186.255 -0.447 10 30 ABEEMO C=C[C@@H](O)C[N@H+](C)CCC(=O)NC 1253578491 767242985 /nfs/dbraw/zinc/24/29/85/767242985.db2.gz CEYJXWOKHSQRES-MRVPVSSYSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C[C@H](O)C[N@H+](C)C1COC1 1253579990 767243032 /nfs/dbraw/zinc/24/30/32/767243032.db2.gz VUQYLTJAKDUEGI-QMMMGPOBSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@H](C(N)=O)C1 1253579423 767243039 /nfs/dbraw/zinc/24/30/39/767243039.db2.gz QJQNKOVECJFMFZ-SFYZADRCSA-N 1 1 184.239 -0.660 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCC2(C1)OCCO2 1253578841 767243118 /nfs/dbraw/zinc/24/31/18/767243118.db2.gz IMOYAXDLQBNEMN-SECBINFHSA-N 1 1 199.250 -0.018 10 30 ABEEMO C=C[C@H](O)C[N@H+](C)CCC(=O)NC 1253578492 767243805 /nfs/dbraw/zinc/24/38/05/767243805.db2.gz CEYJXWOKHSQRES-QMMMGPOBSA-N 1 1 186.255 -0.399 10 30 ABEEMO C=C[C@H](O)C[NH+]1CC(NC(C)=O)C1 1253580679 767243874 /nfs/dbraw/zinc/24/38/74/767243874.db2.gz ZDURUSQPGNFKDB-VIFPVBQESA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCC2(C1)OCCO2 1253578842 767243996 /nfs/dbraw/zinc/24/39/96/767243996.db2.gz IMOYAXDLQBNEMN-VIFPVBQESA-N 1 1 199.250 -0.018 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@H](CO)C1 1253582327 767245717 /nfs/dbraw/zinc/24/57/17/767245717.db2.gz NWPVIYCHYPHZBY-IUCAKERBSA-N 1 1 171.240 -0.153 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CC(=O)NC[C@H]1C 1253585396 767245876 /nfs/dbraw/zinc/24/58/76/767245876.db2.gz XFZHKVDAWXNPEE-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC(=O)NC[C@H]1C 1253585396 767245884 /nfs/dbraw/zinc/24/58/84/767245884.db2.gz XFZHKVDAWXNPEE-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCNC(=O)[C@H]1C 1253581767 767246094 /nfs/dbraw/zinc/24/60/94/767246094.db2.gz JWMBMCXBIQXJJI-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCNC(=O)[C@H]1C 1253581767 767246095 /nfs/dbraw/zinc/24/60/95/767246095.db2.gz JWMBMCXBIQXJJI-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CCNC(=O)[C@@H]1C 1253581769 767246268 /nfs/dbraw/zinc/24/62/68/767246268.db2.gz JWMBMCXBIQXJJI-YUMQZZPRSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CCNC(=O)[C@@H]1C 1253581769 767246275 /nfs/dbraw/zinc/24/62/75/767246275.db2.gz JWMBMCXBIQXJJI-YUMQZZPRSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCNC(=O)[C@H]1C 1253581763 767246394 /nfs/dbraw/zinc/24/63/94/767246394.db2.gz JWMBMCXBIQXJJI-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCNC(=O)[C@H]1C 1253581763 767246398 /nfs/dbraw/zinc/24/63/98/767246398.db2.gz JWMBMCXBIQXJJI-HTQZYQBOSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CCNC(=O)[C@@H]1C 1253581766 767247400 /nfs/dbraw/zinc/24/74/00/767247400.db2.gz JWMBMCXBIQXJJI-JGVFFNPUSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@H+]1CCNC(=O)[C@@H]1C 1253581766 767247405 /nfs/dbraw/zinc/24/74/05/767247405.db2.gz JWMBMCXBIQXJJI-JGVFFNPUSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@H](CO)C1 1253582326 767247436 /nfs/dbraw/zinc/24/74/36/767247436.db2.gz NWPVIYCHYPHZBY-DTWKUNHWSA-N 1 1 171.240 -0.153 10 30 ABEEMO C=C[C@H](O)C[N@H+]1CC(=O)NC[C@H]1C 1253585397 767247831 /nfs/dbraw/zinc/24/78/31/767247831.db2.gz XFZHKVDAWXNPEE-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC(=O)NC[C@H]1C 1253585397 767247851 /nfs/dbraw/zinc/24/78/51/767247851.db2.gz XFZHKVDAWXNPEE-SFYZADRCSA-N 1 1 184.239 -0.646 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1CC[C@@H](CO)C1 1253582325 767249378 /nfs/dbraw/zinc/24/93/78/767249378.db2.gz NWPVIYCHYPHZBY-BDAKNGLRSA-N 1 1 171.240 -0.153 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1CC[C@@H](CO)C1 1253582328 767249684 /nfs/dbraw/zinc/24/96/84/767249684.db2.gz NWPVIYCHYPHZBY-RKDXNWHRSA-N 1 1 171.240 -0.153 10 30 ABEEMO C=C[C@@H](O)C[N@@H+]1C[C@@H]2C[C@H]1CN2C 1253586568 767250329 /nfs/dbraw/zinc/25/03/29/767250329.db2.gz POLHXFLAQGOFQB-LPEHRKFASA-N 1 1 182.267 -0.078 10 30 ABEEMO C=C[C@@H](O)CN1CC2(C1)C[NH+](C)C2 1253588854 767252409 /nfs/dbraw/zinc/25/24/09/767252409.db2.gz IUIGKWCXFLCRSU-SECBINFHSA-N 1 1 182.267 -0.219 10 30 ABEEMO C=C[C@H](O)C[N@@H+]1C[C@@H]2C[C@H]1CN2C 1253586567 767253907 /nfs/dbraw/zinc/25/39/07/767253907.db2.gz POLHXFLAQGOFQB-GUBZILKMSA-N 1 1 182.267 -0.078 10 30 ABEEMO C=C[C@H](O)CN1CC2(C1)C[NH+](C)C2 1253588858 767254109 /nfs/dbraw/zinc/25/41/09/767254109.db2.gz IUIGKWCXFLCRSU-VIFPVBQESA-N 1 1 182.267 -0.219 10 30 ABEEMO C[C@H](C(=O)NO)[NH+](C)C 39077942 1169082171 /nfs/dbraw/zinc/08/21/71/1169082171.db2.gz RHTZVCSESVRIPP-SCSAIBSYSA-N 1 1 132.163 -0.558 10 30 ABEEMO C#CC[N@@H+](C)CCC(N)=O 307188139 673926062 /nfs/dbraw/zinc/92/60/62/673926062.db2.gz AXELHNFPFIACED-UHFFFAOYSA-N 1 1 140.186 -0.573 10 30 ABEEMO C[N@H+]1CCN(CCC#N)C[C@H]1CO 261143157 673951785 /nfs/dbraw/zinc/95/17/85/673951785.db2.gz QERSBYLBJQZQFJ-VIFPVBQESA-N 1 1 183.255 -0.492 10 30 ABEEMO C=CCNC(=O)C[N@H+](C)[C@@H](C)CO 158860601 673977590 /nfs/dbraw/zinc/97/75/90/673977590.db2.gz FWVOFXFKGZVNCW-QMMMGPOBSA-N 1 1 186.255 -0.399 10 30 ABEEMO C#CC[N@H+](C)[C@H]1C[C@@H](C(N)=O)C1 703486380 673983216 /nfs/dbraw/zinc/98/32/16/673983216.db2.gz DTEBJVFWFBSRKW-OCAPTIKFSA-N 1 1 166.224 -0.185 10 30 ABEEMO C=CCN1CC[N@H+](C)[C@@H](CO)C1 218793500 673990442 /nfs/dbraw/zinc/99/04/42/673990442.db2.gz DPKCDALIUCZXAW-SECBINFHSA-N 1 1 170.256 -0.219 10 30 ABEEMO C=CC[N@H+]1CCN(C)[C@@H](CO)C1 218793500 673990444 /nfs/dbraw/zinc/99/04/44/673990444.db2.gz DPKCDALIUCZXAW-SECBINFHSA-N 1 1 170.256 -0.219 10 30 ABEEMO C=CC[N@@H+]1CCN(C)[C@@H](CO)C1 218793500 673990447 /nfs/dbraw/zinc/99/04/47/673990447.db2.gz DPKCDALIUCZXAW-SECBINFHSA-N 1 1 170.256 -0.219 10 30 ABEEMO C[C@@H](C(N)=O)[N@@H+](C)CCOCCC#N 711157544 673998808 /nfs/dbraw/zinc/99/88/08/673998808.db2.gz KAJFOYLYEGICHB-QMMMGPOBSA-N 1 1 199.254 -0.278 10 30 ABEEMO C[C@@H](C(N)=O)[N@H+](C)CCO[C@H](C)C#N 711140350 673998917 /nfs/dbraw/zinc/99/89/17/673998917.db2.gz XENSQFDNJFRWRB-SFYZADRCSA-N 1 1 199.254 -0.279 10 30 ABEEMO C[C@@H](C#N)OCC[N@@H+](C)[C@@H](C)C(N)=O 711140351 673999229 /nfs/dbraw/zinc/99/92/29/673999229.db2.gz XENSQFDNJFRWRB-YUMQZZPRSA-N 1 1 199.254 -0.279 10 30 ABEEMO C[C@H](C#N)OCC[N@@H+](C)[C@H](C)C(N)=O 711130941 673999331 /nfs/dbraw/zinc/99/93/31/673999331.db2.gz XENSQFDNJFRWRB-HTQZYQBOSA-N 1 1 199.254 -0.279 10 30 ABEEMO C[C@@H](C#N)OCC[N@@H+](C)[C@H](C)C(N)=O 711130944 673999381 /nfs/dbraw/zinc/99/93/81/673999381.db2.gz XENSQFDNJFRWRB-JGVFFNPUSA-N 1 1 199.254 -0.279 10 30 ABEEMO C[C@H](C(N)=O)[N@@H+](C)CCOCCC#N 711139641 673999576 /nfs/dbraw/zinc/99/95/76/673999576.db2.gz KAJFOYLYEGICHB-MRVPVSSYSA-N 1 1 199.254 -0.278 10 30 ABEEMO C#CC(=O)NC[C@@H]1CC[N@@H+]1CC 712300154 674005689 /nfs/dbraw/zinc/00/56/89/674005689.db2.gz RFSNAERSTYXGJU-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC(=O)NC[C@H]1CC[N@@H+]1CC 712300153 674005699 /nfs/dbraw/zinc/00/56/99/674005699.db2.gz RFSNAERSTYXGJU-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC(=O)NC[C@H]1CC[N@@H+]1C 712295142 674005875 /nfs/dbraw/zinc/00/58/75/674005875.db2.gz VIZZFEFBHGERQD-SSDOTTSWSA-N 1 1 152.197 -0.560 10 30 ABEEMO C#CC(=O)NC[C@@H]1CC[N@@H+]1C 712295143 674006110 /nfs/dbraw/zinc/00/61/10/674006110.db2.gz VIZZFEFBHGERQD-ZETCQYMHSA-N 1 1 152.197 -0.560 10 30 ABEEMO C=CC[C@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 715025804 674019259 /nfs/dbraw/zinc/01/92/59/674019259.db2.gz SZTLEMBFNDKYSL-XHNCKOQMSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=CC[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 715025803 674019378 /nfs/dbraw/zinc/01/93/78/674019378.db2.gz SZTLEMBFNDKYSL-HLTSFMKQSA-N 1 1 171.240 -0.012 10 30 ABEEMO C#CCONC(=O)C12CC[NH+](CC1)C2 715770803 674022877 /nfs/dbraw/zinc/02/28/77/674022877.db2.gz VPLAZVOCPMKTAH-UHFFFAOYSA-N 1 1 194.234 -0.237 10 30 ABEEMO CC#CC[N@H+](C)[C@H]1CCC(=O)NC1=O 815281595 674028659 /nfs/dbraw/zinc/02/86/59/674028659.db2.gz IDBJWWPLLFAEGK-QMMMGPOBSA-N 1 1 194.234 -0.253 10 30 ABEEMO CC#CC[N@@H+](C)[C@H]1CCC(=O)NC1=O 815281595 674028660 /nfs/dbraw/zinc/02/86/60/674028660.db2.gz IDBJWWPLLFAEGK-QMMMGPOBSA-N 1 1 194.234 -0.253 10 30 ABEEMO CC#CC[N@H+](C)[C@@H]1CCC(=O)NC1=O 815281594 674028662 /nfs/dbraw/zinc/02/86/62/674028662.db2.gz IDBJWWPLLFAEGK-MRVPVSSYSA-N 1 1 194.234 -0.253 10 30 ABEEMO CC#CC[N@@H+](C)[C@@H]1CCC(=O)NC1=O 815281594 674028663 /nfs/dbraw/zinc/02/86/63/674028663.db2.gz IDBJWWPLLFAEGK-MRVPVSSYSA-N 1 1 194.234 -0.253 10 30 ABEEMO C=C(C)CNC(=O)[C@@H]1COCC[NH2+]1 160379799 1169261669 /nfs/dbraw/zinc/26/16/69/1169261669.db2.gz ZOCAENZHKPOREP-QMMMGPOBSA-N 1 1 184.239 -0.333 10 30 ABEEMO C#CC[C@H](CO)[NH2+]CCC#N 717738449 674049029 /nfs/dbraw/zinc/04/90/29/674049029.db2.gz GEZCOBBTDBIOLE-MRVPVSSYSA-N 1 1 152.197 -0.126 10 30 ABEEMO C#CC[C@@H](CO)[NH2+]CCC#N 717738450 674049428 /nfs/dbraw/zinc/04/94/28/674049428.db2.gz GEZCOBBTDBIOLE-QMMMGPOBSA-N 1 1 152.197 -0.126 10 30 ABEEMO CC#CC[N@@H+](C)C[C@@H](O)CO 930590031 674053473 /nfs/dbraw/zinc/05/34/73/674053473.db2.gz PZMBTOHWCOLLMI-MRVPVSSYSA-N 1 1 157.213 -0.705 10 30 ABEEMO C#CC[C@@H](CO)[NH2+]Cc1nccn1C 717761508 674050748 /nfs/dbraw/zinc/05/07/48/674050748.db2.gz PZZASLXPTCSEJW-VIFPVBQESA-N 1 1 193.250 -0.106 10 30 ABEEMO C#CC[C@H](CO)[NH2+]Cc1nccn1C 717761503 674050781 /nfs/dbraw/zinc/05/07/81/674050781.db2.gz PZZASLXPTCSEJW-SECBINFHSA-N 1 1 193.250 -0.106 10 30 ABEEMO C[N@H+](C[C@@H](O)CO)CC(C)(C)C#N 930570706 674053698 /nfs/dbraw/zinc/05/36/98/674053698.db2.gz WJFNUJTUBVDEEL-MRVPVSSYSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[N@@H+](C[C@@H](O)CO)CC(C)(C)C#N 930570706 674053699 /nfs/dbraw/zinc/05/36/99/674053699.db2.gz WJFNUJTUBVDEEL-MRVPVSSYSA-N 1 1 186.255 -0.179 10 30 ABEEMO C#C[C@@H](CO)[NH2+]C[C@H](O)C(F)(F)F 718172456 674060216 /nfs/dbraw/zinc/06/02/16/674060216.db2.gz JQVUMLYMLGFTCL-WDSKDSINSA-N 1 1 197.156 -0.507 10 30 ABEEMO C#C[C@H](CO)[NH2+]C[C@@H](O)C(F)(F)F 718172453 674060272 /nfs/dbraw/zinc/06/02/72/674060272.db2.gz JQVUMLYMLGFTCL-PHDIDXHHSA-N 1 1 197.156 -0.507 10 30 ABEEMO C#C[C@H](CO)[NH2+]C[C@H](O)C(F)(F)F 718172454 674060303 /nfs/dbraw/zinc/06/03/03/674060303.db2.gz JQVUMLYMLGFTCL-RITPCOANSA-N 1 1 197.156 -0.507 10 30 ABEEMO C#C[C@@H](CO)[NH2+]C[C@@H](O)C(F)(F)F 718172452 674060373 /nfs/dbraw/zinc/06/03/73/674060373.db2.gz JQVUMLYMLGFTCL-NTSWFWBYSA-N 1 1 197.156 -0.507 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 719379067 674064087 /nfs/dbraw/zinc/06/40/87/674064087.db2.gz OKXDFHLEYTWUOT-HTQZYQBOSA-N 1 1 166.224 -0.172 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 719379073 674064368 /nfs/dbraw/zinc/06/43/68/674064368.db2.gz OKXDFHLEYTWUOT-YUMQZZPRSA-N 1 1 166.224 -0.172 10 30 ABEEMO C#CC(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C 719379071 674064569 /nfs/dbraw/zinc/06/45/69/674064569.db2.gz OKXDFHLEYTWUOT-SFYZADRCSA-N 1 1 166.224 -0.172 10 30 ABEEMO C#CC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 719379069 674064653 /nfs/dbraw/zinc/06/46/53/674064653.db2.gz OKXDFHLEYTWUOT-JGVFFNPUSA-N 1 1 166.224 -0.172 10 30 ABEEMO C#CCCCNC(=O)[C@@H]1COCC[NH2+]1 229843326 1169393636 /nfs/dbraw/zinc/39/36/36/1169393636.db2.gz NYABTIBIAALFHC-VIFPVBQESA-N 1 1 196.250 -0.496 10 30 ABEEMO C#CCOC[C@@H](O)C[NH+]1CCOCC1 238711290 1169421428 /nfs/dbraw/zinc/42/14/28/1169421428.db2.gz ILHHIGDPSTXXKO-JTQLQIEISA-N 1 1 199.250 -0.671 10 30 ABEEMO C#CCOC[C@H](O)C[NH+]1CCOCC1 238688798 1169421714 /nfs/dbraw/zinc/42/17/14/1169421714.db2.gz ILHHIGDPSTXXKO-SNVBAGLBSA-N 1 1 199.250 -0.671 10 30 ABEEMO C[N@@H+]1CCN(CC#N)C[C@H]1CO 250414444 1169425788 /nfs/dbraw/zinc/42/57/88/1169425788.db2.gz XHCJCXIKWFKMDY-QMMMGPOBSA-N 1 1 169.228 -0.882 10 30 ABEEMO C[N@H+]1CCN(CC#N)C[C@H]1CO 250414444 1169425793 /nfs/dbraw/zinc/42/57/93/1169425793.db2.gz XHCJCXIKWFKMDY-QMMMGPOBSA-N 1 1 169.228 -0.882 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCO[C@H](C#N)C2)C1 259701771 1169443040 /nfs/dbraw/zinc/44/30/40/1169443040.db2.gz MZRODXFLNLCSAV-VHSXEESVSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCO[C@H](C#N)C2)C1 259701766 1169443215 /nfs/dbraw/zinc/44/32/15/1169443215.db2.gz MZRODXFLNLCSAV-NXEZZACHSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCO[C@@H](C#N)C2)C1 259701768 1169443686 /nfs/dbraw/zinc/44/36/86/1169443686.db2.gz MZRODXFLNLCSAV-UWVGGRQHSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCO[C@@H](C#N)C2)C1 259701773 1169443790 /nfs/dbraw/zinc/44/37/90/1169443790.db2.gz MZRODXFLNLCSAV-ZJUUUORDSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCNC[C@@H]2C#N)C1 260395553 1169447656 /nfs/dbraw/zinc/44/76/56/1169447656.db2.gz ONRUWURTPSTAQK-UWVGGRQHSA-N 1 1 194.282 -0.512 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCNC[C@@H]2C#N)C1 260395581 1169448895 /nfs/dbraw/zinc/44/88/95/1169448895.db2.gz ONRUWURTPSTAQK-ZJUUUORDSA-N 1 1 194.282 -0.512 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCNC[C@H]2C#N)C1 260395539 1169449231 /nfs/dbraw/zinc/44/92/31/1169449231.db2.gz ONRUWURTPSTAQK-NXEZZACHSA-N 1 1 194.282 -0.512 10 30 ABEEMO C[N@H+]1CC[C@H](N2CCNC[C@H]2C#N)C1 260395567 1169449396 /nfs/dbraw/zinc/44/93/96/1169449396.db2.gz ONRUWURTPSTAQK-VHSXEESVSA-N 1 1 194.282 -0.512 10 30 ABEEMO C[N@@H+]1CCO[C@@H](COCC#N)C1 261150788 1169454595 /nfs/dbraw/zinc/45/45/95/1169454595.db2.gz SXIJRVHTDOOSJU-MRVPVSSYSA-N 1 1 170.212 -0.143 10 30 ABEEMO C[N@H+]1CCO[C@@H](COCC#N)C1 261150788 1169454600 /nfs/dbraw/zinc/45/46/00/1169454600.db2.gz SXIJRVHTDOOSJU-MRVPVSSYSA-N 1 1 170.212 -0.143 10 30 ABEEMO C[N@@H+]1CCO[C@H](COCC#N)C1 261150789 1169455400 /nfs/dbraw/zinc/45/54/00/1169455400.db2.gz SXIJRVHTDOOSJU-QMMMGPOBSA-N 1 1 170.212 -0.143 10 30 ABEEMO C[N@H+]1CCO[C@H](COCC#N)C1 261150789 1169455404 /nfs/dbraw/zinc/45/54/04/1169455404.db2.gz SXIJRVHTDOOSJU-QMMMGPOBSA-N 1 1 170.212 -0.143 10 30 ABEEMO C[C@H]1CN(CC#N)CC[N@H+]1CCO 306382630 1169476055 /nfs/dbraw/zinc/47/60/55/1169476055.db2.gz BHFMZHJQAGFUOK-VIFPVBQESA-N 1 1 183.255 -0.492 10 30 ABEEMO C[C@@H]1CN(CC#N)CC[N@H+]1CCO 306382629 1169476303 /nfs/dbraw/zinc/47/63/03/1169476303.db2.gz BHFMZHJQAGFUOK-SECBINFHSA-N 1 1 183.255 -0.492 10 30 ABEEMO C#CCC[N@H+]1CC[C@@H](O)[C@@H](CO)C1 306905033 1169492604 /nfs/dbraw/zinc/49/26/04/1169492604.db2.gz KPEIODCGCUVADG-NXEZZACHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=CC[C@@H](CO)[NH2+]Cc1ncnn1C 320707348 1169555933 /nfs/dbraw/zinc/55/59/33/1169555933.db2.gz ZJDLHUZDEIKWLS-QMMMGPOBSA-N 1 1 196.254 -0.158 10 30 ABEEMO C=CC[C@H](CO)[NH2+]Cc1ncnn1C 320707347 1169556637 /nfs/dbraw/zinc/55/66/37/1169556637.db2.gz ZJDLHUZDEIKWLS-MRVPVSSYSA-N 1 1 196.254 -0.158 10 30 ABEEMO C#CCC[NH2+][C@@H](C)c1nnnn1C 379408348 1169583369 /nfs/dbraw/zinc/58/33/69/1169583369.db2.gz ATNMJRQJJLIALT-ZETCQYMHSA-N 1 1 179.227 -0.116 10 30 ABEEMO C#CCC[NH2+][C@H](C)c1nnnn1C 379408347 1169583681 /nfs/dbraw/zinc/58/36/81/1169583681.db2.gz ATNMJRQJJLIALT-SSDOTTSWSA-N 1 1 179.227 -0.116 10 30 ABEEMO N#CCCC[N@@H+]1CC[C@@](O)(C(N)=O)C1 379507524 1169586412 /nfs/dbraw/zinc/58/64/12/1169586412.db2.gz SEWWXZAGQTUQQQ-VIFPVBQESA-N 1 1 197.238 -0.788 10 30 ABEEMO N#CCCC[N@@H+]1CC[C@](O)(C(N)=O)C1 379507523 1169586932 /nfs/dbraw/zinc/58/69/32/1169586932.db2.gz SEWWXZAGQTUQQQ-SECBINFHSA-N 1 1 197.238 -0.788 10 30 ABEEMO C=CCO[C@H]1CC[N@@H+](CC(N)=O)C1 388246265 1169621976 /nfs/dbraw/zinc/62/19/76/1169621976.db2.gz SZEUVTOTUJZSAV-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CCO[C@H]1CC[N@H+](CC(N)=O)C1 388246265 1169621979 /nfs/dbraw/zinc/62/19/79/1169621979.db2.gz SZEUVTOTUJZSAV-QMMMGPOBSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CCO[C@@H]1CC[N@@H+](CC(N)=O)C1 388246263 1169622931 /nfs/dbraw/zinc/62/29/31/1169622931.db2.gz SZEUVTOTUJZSAV-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO C=CCO[C@@H]1CC[N@H+](CC(N)=O)C1 388246263 1169622944 /nfs/dbraw/zinc/62/29/44/1169622944.db2.gz SZEUVTOTUJZSAV-MRVPVSSYSA-N 1 1 184.239 -0.251 10 30 ABEEMO C[C@@H](CC#N)[NH2+]CCc1nnnn1C 389234540 1169635969 /nfs/dbraw/zinc/63/59/69/1169635969.db2.gz VOCYHCPZORMAAU-ZETCQYMHSA-N 1 1 194.242 -0.356 10 30 ABEEMO C[C@H](CC#N)[NH2+]CCc1nnnn1C 389234539 1169637037 /nfs/dbraw/zinc/63/70/37/1169637037.db2.gz VOCYHCPZORMAAU-SSDOTTSWSA-N 1 1 194.242 -0.356 10 30 ABEEMO C#CC[N@H+](C)CCNC(=O)CCOC 392764370 1169642583 /nfs/dbraw/zinc/64/25/83/1169642583.db2.gz FFZCMVILESBJHK-UHFFFAOYSA-N 1 1 198.266 -0.296 10 30 ABEEMO C#CC[N@@H+]1CCC(CO)(CO)C1 642838906 1169697465 /nfs/dbraw/zinc/69/74/65/1169697465.db2.gz PNXHGVCEMCRAIJ-UHFFFAOYSA-N 1 1 169.224 -0.704 10 30 ABEEMO C#C[C@H](CO)[NH2+]Cc1cnc(C)n1C 718201973 1169749239 /nfs/dbraw/zinc/74/92/39/1169749239.db2.gz QOEPVLZAYAVTQP-SECBINFHSA-N 1 1 193.250 -0.188 10 30 ABEEMO C#C[C@@H](CO)[NH2+]Cc1cnc(C)n1C 718201975 1169750568 /nfs/dbraw/zinc/75/05/68/1169750568.db2.gz QOEPVLZAYAVTQP-VIFPVBQESA-N 1 1 193.250 -0.188 10 30 ABEEMO C#CCNC(=O)c1cnc(C[NH3+])s1 720173804 1169754279 /nfs/dbraw/zinc/75/42/79/1169754279.db2.gz AFYBWMZOGJUHOW-UHFFFAOYSA-N 1 1 195.247 -0.035 10 30 ABEEMO C#CC(=O)N1C[C@@H]2CC[C@H](C1)[N@H+]2C 723892085 1169767534 /nfs/dbraw/zinc/76/75/34/1169767534.db2.gz USZRWJRRSRDDQK-DTORHVGOSA-N 1 1 178.235 -0.075 10 30 ABEEMO C[N@H+]1CCC[C@@H]1C(=O)N[C@@H](C#N)CO 1262176605 1170125646 /nfs/dbraw/zinc/12/56/46/1170125646.db2.gz SUNSXVCBKSOORY-JGVFFNPUSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@@H+]1CCC[C@@H]1C(=O)N[C@@H](C#N)CO 1262176605 1170125644 /nfs/dbraw/zinc/12/56/44/1170125644.db2.gz SUNSXVCBKSOORY-JGVFFNPUSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@@H+]1CCC[C@@H]1C(=O)N[C@H](C#N)CO 1262176604 1170126461 /nfs/dbraw/zinc/12/64/61/1170126461.db2.gz SUNSXVCBKSOORY-HTQZYQBOSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@H+]1CCC[C@@H]1C(=O)N[C@H](C#N)CO 1262176604 1170126463 /nfs/dbraw/zinc/12/64/63/1170126463.db2.gz SUNSXVCBKSOORY-HTQZYQBOSA-N 1 1 197.238 -0.919 10 30 ABEEMO C=CC[N@H+](CCOC)C[C@@H](O)CO 1262273984 1170129571 /nfs/dbraw/zinc/12/95/71/1170129571.db2.gz MLWZWIRCZUPEAV-SECBINFHSA-N 1 1 189.255 -0.526 10 30 ABEEMO C#CCNCC(=O)N[C@H]1C[C@H](C[NH3+])C1 1263251595 1170143088 /nfs/dbraw/zinc/14/30/88/1170143088.db2.gz RMQUSZVRXNFHBV-KYZUINATSA-N 1 1 195.266 -0.937 10 30 ABEEMO C=CC[N@@H+](C)CCNC(=O)CC(N)=O 1267189220 1170150589 /nfs/dbraw/zinc/15/05/89/1170150589.db2.gz KQJUFSBNCXMAJE-UHFFFAOYSA-N 1 1 199.254 -0.904 10 30 ABEEMO C=CCC[N@@H+](C)CCNC(=O)C(N)=O 1266316220 1170152752 /nfs/dbraw/zinc/15/27/52/1170152752.db2.gz XBIMYEQVZHPFFK-UHFFFAOYSA-N 1 1 199.254 -0.904 10 30 ABEEMO C=CC[N@H+](C)C[C@H](C)NC(=O)C(N)=O 1268747479 1170154325 /nfs/dbraw/zinc/15/43/25/1170154325.db2.gz UDLWHEPJMCRQEL-ZETCQYMHSA-N 1 1 199.254 -0.906 10 30 ABEEMO C=CC[N@H+](C)C[C@@H](C)NC(=O)C(N)=O 1268747478 1170154870 /nfs/dbraw/zinc/15/48/70/1170154870.db2.gz UDLWHEPJMCRQEL-SSDOTTSWSA-N 1 1 199.254 -0.906 10 30 ABEEMO C#CC[N@@H+](C)CCOCCNC(C)=O 1283350651 1170168362 /nfs/dbraw/zinc/16/83/62/1170168362.db2.gz JAGKJJKJZNBQRG-UHFFFAOYSA-N 1 1 198.266 -0.296 10 30 ABEEMO C[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@@H]1C#N 1289119670 1170171950 /nfs/dbraw/zinc/17/19/50/1170171950.db2.gz MVRAOHBOEMEGPP-IWSPIJDZSA-N 1 1 193.250 -0.034 10 30 ABEEMO C[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@@H]1C#N 1289119663 1170172082 /nfs/dbraw/zinc/17/20/82/1170172082.db2.gz MVRAOHBOEMEGPP-HRDYMLBCSA-N 1 1 193.250 -0.034 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@@H]1CC[N@H+]1CC 1301292782 1170178401 /nfs/dbraw/zinc/17/84/01/1170178401.db2.gz KRDDPSRSUNTCRT-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@@H]1CC[N@@H+]1CC 1301292782 1170178402 /nfs/dbraw/zinc/17/84/02/1170178402.db2.gz KRDDPSRSUNTCRT-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@H]1CC[N@H+]1CC 1301292783 1170178684 /nfs/dbraw/zinc/17/86/84/1170178684.db2.gz KRDDPSRSUNTCRT-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](CO)NC(=O)[C@H]1CC[N@@H+]1CC 1301292783 1170178688 /nfs/dbraw/zinc/17/86/88/1170178688.db2.gz KRDDPSRSUNTCRT-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO COCC#CC[N@@H+]1CCC[C@@H]1C(N)=O 1307770161 1170181592 /nfs/dbraw/zinc/18/15/92/1170181592.db2.gz SNTQYPSTKXSVNS-SECBINFHSA-N 1 1 196.250 -0.414 10 30 ABEEMO COCC#CC[N@H+]1CCC[C@@H]1C(N)=O 1307770161 1170181596 /nfs/dbraw/zinc/18/15/96/1170181596.db2.gz SNTQYPSTKXSVNS-SECBINFHSA-N 1 1 196.250 -0.414 10 30 ABEEMO C[C@H]1CN(CC#N)C[C@@H](C)[N@H+]1CCO 1307772925 1170182053 /nfs/dbraw/zinc/18/20/53/1170182053.db2.gz JMMQQNCHDPHIDX-AOOOYVTPSA-N 1 1 197.282 -0.103 10 30 ABEEMO C=CC[N@H+](C)CCNC(=O)COC 1317438220 1170194428 /nfs/dbraw/zinc/19/44/28/1170194428.db2.gz YIVXCTUMINYGMA-UHFFFAOYSA-N 1 1 186.255 -0.133 10 30 ABEEMO C=C(C)C[N@@H+](C)CCNC(=O)C(N)=O 1317460007 1170194466 /nfs/dbraw/zinc/19/44/66/1170194466.db2.gz SPAVMOGVVIHPIC-UHFFFAOYSA-N 1 1 199.254 -0.904 10 30 ABEEMO C#CC[N@H+](C)C[C@@H]1CNC(=O)C1 1327524542 1170251726 /nfs/dbraw/zinc/25/17/26/1170251726.db2.gz IDOQSCVKUJEEGW-QMMMGPOBSA-N 1 1 166.224 -0.313 10 30 ABEEMO C#CC[N@H+](C)C[C@H]1CNC(=O)C1 1327524541 1170251772 /nfs/dbraw/zinc/25/17/72/1170251772.db2.gz IDOQSCVKUJEEGW-MRVPVSSYSA-N 1 1 166.224 -0.313 10 30 ABEEMO Cc1c[nH+]cn1CC(=O)NO 1329268685 1170267600 /nfs/dbraw/zinc/26/76/00/1170267600.db2.gz YAQRFXKURRPMLT-UHFFFAOYSA-N 1 1 155.157 -0.303 10 30 ABEEMO C#CC[N@H+](C)[C@H](C)CNC(=O)COC 1329371142 1170269993 /nfs/dbraw/zinc/26/99/93/1170269993.db2.gz KMCAZNRYZBCWSV-SECBINFHSA-N 1 1 198.266 -0.298 10 30 ABEEMO C#CC[N@H+](C)[C@@H](C)CNC(=O)COC 1329371145 1170270145 /nfs/dbraw/zinc/27/01/45/1170270145.db2.gz KMCAZNRYZBCWSV-VIFPVBQESA-N 1 1 198.266 -0.298 10 30 ABEEMO O=C(NO)C1C[NH+]([C@H]2CCOC2)C1 1331566407 1170292579 /nfs/dbraw/zinc/29/25/79/1170292579.db2.gz PIEAOQKGKZCBLI-ZETCQYMHSA-N 1 1 186.211 -0.788 10 30 ABEEMO N#CCCC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 1331497050 1170292617 /nfs/dbraw/zinc/29/26/17/1170292617.db2.gz GHLMOPIBNSMMSX-SFYZADRCSA-N 1 1 197.238 -0.789 10 30 ABEEMO N#CCCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 1331497050 1170292619 /nfs/dbraw/zinc/29/26/19/1170292619.db2.gz GHLMOPIBNSMMSX-SFYZADRCSA-N 1 1 197.238 -0.789 10 30 ABEEMO O=C(NO)C1C[NH+]([C@@H]2CCOC2)C1 1331566404 1170293994 /nfs/dbraw/zinc/29/39/94/1170293994.db2.gz PIEAOQKGKZCBLI-SSDOTTSWSA-N 1 1 186.211 -0.788 10 30 ABEEMO C#CCN1CCC(NC(N)=[NH2+])CC1 1332023132 1170299571 /nfs/dbraw/zinc/29/95/71/1170299571.db2.gz VFRIYHOCXQNTER-UHFFFAOYSA-N 1 1 180.255 -0.433 10 30 ABEEMO N#CC[C@@H](O)C[N@@H+]1C[C@H]2C[C@@]2(CO)C1 1332968387 1170312600 /nfs/dbraw/zinc/31/26/00/1170312600.db2.gz NTHRSYBDZXFTQM-BBBLOLIVSA-N 1 1 196.250 -0.425 10 30 ABEEMO C[C@]1(C#N)CCC[N@H+](C[C@@H](O)CO)C1 1332841232 1170313665 /nfs/dbraw/zinc/31/36/65/1170313665.db2.gz XNZPRPPDGVPMON-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@]1(C#N)CCC[N@@H+](C[C@@H](O)CO)C1 1332841232 1170313672 /nfs/dbraw/zinc/31/36/72/1170313672.db2.gz XNZPRPPDGVPMON-NXEZZACHSA-N 1 1 198.266 -0.035 10 30 ABEEMO C=C(CO)C(=O)NC[C@@H]1CC[N@@H+]1CC 1332782691 1170314217 /nfs/dbraw/zinc/31/42/17/1170314217.db2.gz IQVOJERXCDJYAG-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO N#CC[C@@H](O)C[N@@H+]1C[C@@H]2C[C@]2(CO)C1 1332968388 1170314607 /nfs/dbraw/zinc/31/46/07/1170314607.db2.gz NTHRSYBDZXFTQM-IVZWLZJFSA-N 1 1 196.250 -0.425 10 30 ABEEMO C[C@@]1(C#N)CCC[N@H+](C[C@@H](O)CO)C1 1332841233 1170314798 /nfs/dbraw/zinc/31/47/98/1170314798.db2.gz XNZPRPPDGVPMON-ZJUUUORDSA-N 1 1 198.266 -0.035 10 30 ABEEMO C[C@@]1(C#N)CCC[N@@H+](C[C@@H](O)CO)C1 1332841233 1170314802 /nfs/dbraw/zinc/31/48/02/1170314802.db2.gz XNZPRPPDGVPMON-ZJUUUORDSA-N 1 1 198.266 -0.035 10 30 ABEEMO C=C(CO)C(=O)NC[C@H]1CC[N@@H+]1CC 1332782690 1170315126 /nfs/dbraw/zinc/31/51/26/1170315126.db2.gz IQVOJERXCDJYAG-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO N#CC[C@@H](O)C[N@@H+]1CCNC(=O)CC1 1333091068 1170316369 /nfs/dbraw/zinc/31/63/69/1170316369.db2.gz ZCSGENBTDWANMN-MRVPVSSYSA-N 1 1 197.238 -0.917 10 30 ABEEMO N#CC[C@@H](O)C[N@H+]1CCNC(=O)CC1 1333091068 1170316373 /nfs/dbraw/zinc/31/63/73/1170316373.db2.gz ZCSGENBTDWANMN-MRVPVSSYSA-N 1 1 197.238 -0.917 10 30 ABEEMO C[C@@H](CO)[N@@H+](C)C[C@H](O)CC#N 1333060426 1170317174 /nfs/dbraw/zinc/31/71/74/1170317174.db2.gz ABWAMLWFNURGFX-JGVFFNPUSA-N 1 1 172.228 -0.426 10 30 ABEEMO C[C@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1O 1333157648 1170319455 /nfs/dbraw/zinc/31/94/55/1170319455.db2.gz IMKIBNIDIBWSBM-DJLDLDEBSA-N 1 1 184.239 -0.426 10 30 ABEEMO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@@H]1O 1333157657 1170319593 /nfs/dbraw/zinc/31/95/93/1170319593.db2.gz IMKIBNIDIBWSBM-HLTSFMKQSA-N 1 1 184.239 -0.426 10 30 ABEEMO C[C@H]1C[N@@H+](C[C@H](O)CC#N)C[C@@H]1O 1333157660 1170321522 /nfs/dbraw/zinc/32/15/22/1170321522.db2.gz IMKIBNIDIBWSBM-YIZRAAEISA-N 1 1 184.239 -0.426 10 30 ABEEMO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)C[C@H]1O 1333157658 1170321647 /nfs/dbraw/zinc/32/16/47/1170321647.db2.gz IMKIBNIDIBWSBM-IWSPIJDZSA-N 1 1 184.239 -0.426 10 30 ABEEMO C#CCC1(O)CC[NH+](CC(N)=O)CC1 1333489716 1170325686 /nfs/dbraw/zinc/32/56/86/1170325686.db2.gz DFQXAPDESGTZJH-UHFFFAOYSA-N 1 1 196.250 -0.678 10 30 ABEEMO C=C(CO)C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C 1333643576 1170327696 /nfs/dbraw/zinc/32/76/96/1170327696.db2.gz IQKXZLFYGQWOPR-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C(CO)C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C 1333643575 1170327789 /nfs/dbraw/zinc/32/77/89/1170327789.db2.gz IQKXZLFYGQWOPR-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C(CO)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1C 1333643578 1170328015 /nfs/dbraw/zinc/32/80/15/1170328015.db2.gz IQKXZLFYGQWOPR-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C(CO)C(=O)N[C@H]1CC[N@@H+](C)[C@H]1C 1333643577 1170330225 /nfs/dbraw/zinc/33/02/25/1170330225.db2.gz IQKXZLFYGQWOPR-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO N#CC[C@@H](O)C[N@H+]1C[C@H](O)C2(CC2)C1 1334093449 1170337350 /nfs/dbraw/zinc/33/73/50/1170337350.db2.gz GETWGLZZRRCFIG-BDAKNGLRSA-N 1 1 196.250 -0.282 10 30 ABEEMO N#CC[C@@H](O)C[N@H+]1C[C@@H](O)C2(CC2)C1 1334093450 1170338111 /nfs/dbraw/zinc/33/81/11/1170338111.db2.gz GETWGLZZRRCFIG-RKDXNWHRSA-N 1 1 196.250 -0.282 10 30 ABEEMO C[N@@H+]1CCC[C@H]1C(=O)N[C@H](C#N)CO 1334980425 1170345892 /nfs/dbraw/zinc/34/58/92/1170345892.db2.gz SUNSXVCBKSOORY-SFYZADRCSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@H+]1CCC[C@H]1C(=O)N[C@H](C#N)CO 1334980425 1170345899 /nfs/dbraw/zinc/34/58/99/1170345899.db2.gz SUNSXVCBKSOORY-SFYZADRCSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CO 1334980426 1170347169 /nfs/dbraw/zinc/34/71/69/1170347169.db2.gz SUNSXVCBKSOORY-YUMQZZPRSA-N 1 1 197.238 -0.919 10 30 ABEEMO C[N@H+]1CCC[C@H]1C(=O)N[C@@H](C#N)CO 1334980426 1170347174 /nfs/dbraw/zinc/34/71/74/1170347174.db2.gz SUNSXVCBKSOORY-YUMQZZPRSA-N 1 1 197.238 -0.919 10 30 ABEEMO C#CC[N@H+](C[C@@H](O)CO)C1CC1 1335797866 1170360531 /nfs/dbraw/zinc/36/05/31/1170360531.db2.gz GORFPODMEZPQMR-SECBINFHSA-N 1 1 169.224 -0.563 10 30 ABEEMO C[C@H]1CC[N@@H+](C[C@H](O)CC#N)[C@@H]1CO 1335907847 1170360720 /nfs/dbraw/zinc/36/07/20/1170360720.db2.gz WDKONXAQBXHKNV-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@@H]1CC[N@@H+](C[C@H](O)CC#N)[C@@H]1CO 1335907848 1170361319 /nfs/dbraw/zinc/36/13/19/1170361319.db2.gz WDKONXAQBXHKNV-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@@H]1CC[N@@H+](C[C@H](O)CC#N)[C@H]1CO 1335907846 1170361428 /nfs/dbraw/zinc/36/14/28/1170361428.db2.gz WDKONXAQBXHKNV-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H]1CC[N@@H+](C[C@H](O)CC#N)[C@H]1CO 1335907845 1170361633 /nfs/dbraw/zinc/36/16/33/1170361633.db2.gz WDKONXAQBXHKNV-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)C1(O)CCC1 1335923374 1170362331 /nfs/dbraw/zinc/36/23/31/1170362331.db2.gz GGRSGWQWQRKXGU-SECBINFHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)C1(O)CCC1 1335923376 1170363481 /nfs/dbraw/zinc/36/34/81/1170363481.db2.gz GGRSGWQWQRKXGU-VIFPVBQESA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CCNCC(=O)N[C@H](C)[C@H](C)[NH3+] 1340936999 1170430264 /nfs/dbraw/zinc/43/02/64/1170430264.db2.gz SUHYWOVQKVOFTF-JGVFFNPUSA-N 1 1 183.255 -0.939 10 30 ABEEMO C#CCNCC(=O)N[C@@H](C)[C@@H](C)[NH3+] 1340937000 1170430333 /nfs/dbraw/zinc/43/03/33/1170430333.db2.gz SUHYWOVQKVOFTF-SFYZADRCSA-N 1 1 183.255 -0.939 10 30 ABEEMO C#CCNCC(=O)N[C@@H](C)[C@H](C)[NH3+] 1340937001 1170430441 /nfs/dbraw/zinc/43/04/41/1170430441.db2.gz SUHYWOVQKVOFTF-YUMQZZPRSA-N 1 1 183.255 -0.939 10 30 ABEEMO C#CCNCC(=O)N[C@H](C)[C@@H](C)[NH3+] 1340936990 1170431197 /nfs/dbraw/zinc/43/11/97/1170431197.db2.gz SUHYWOVQKVOFTF-HTQZYQBOSA-N 1 1 183.255 -0.939 10 30 ABEEMO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)CC[C@H]1O 1341172198 1170432191 /nfs/dbraw/zinc/43/21/91/1170432191.db2.gz BQUDASZUDRLTMC-OPRDCNLKSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H]1C[N@@H+](C[C@H](O)CC#N)CC[C@@H]1O 1341172195 1170432202 /nfs/dbraw/zinc/43/22/02/1170432202.db2.gz BQUDASZUDRLTMC-AEJSXWLSSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@H]1C[N@@H+](C[C@H](O)CC#N)CC[C@H]1O 1341172197 1170432982 /nfs/dbraw/zinc/43/29/82/1170432982.db2.gz BQUDASZUDRLTMC-IVZWLZJFSA-N 1 1 198.266 -0.036 10 30 ABEEMO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)CC[C@@H]1O 1341172196 1170433773 /nfs/dbraw/zinc/43/37/73/1170433773.db2.gz BQUDASZUDRLTMC-BBBLOLIVSA-N 1 1 198.266 -0.036 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)C[C@@H](O)CO 1341392921 1170434487 /nfs/dbraw/zinc/43/44/87/1170434487.db2.gz MJRQYXMRKKTXSA-JGVFFNPUSA-N 1 1 157.213 -0.707 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)[C@@H](C)O 1341342201 1170434528 /nfs/dbraw/zinc/43/45/28/1170434528.db2.gz CAHPYVXNDZUHNQ-SFYZADRCSA-N 1 1 157.213 -0.707 10 30 ABEEMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)CO 1341392920 1170435452 /nfs/dbraw/zinc/43/54/52/1170435452.db2.gz MJRQYXMRKKTXSA-HTQZYQBOSA-N 1 1 157.213 -0.707 10 30 ABEEMO C[N@@H+](CCCCO)C[C@H](O)CC#N 1341322594 1170435765 /nfs/dbraw/zinc/43/57/65/1170435765.db2.gz HVNWHMOEPACVAR-SECBINFHSA-N 1 1 186.255 -0.035 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)[C@H](C)O 1341342200 1170435826 /nfs/dbraw/zinc/43/58/26/1170435826.db2.gz CAHPYVXNDZUHNQ-JGVFFNPUSA-N 1 1 157.213 -0.707 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)[C@H](C)O 1341342202 1170435839 /nfs/dbraw/zinc/43/58/39/1170435839.db2.gz CAHPYVXNDZUHNQ-YUMQZZPRSA-N 1 1 157.213 -0.707 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)[C@@H](C)O 1341342186 1170436032 /nfs/dbraw/zinc/43/60/32/1170436032.db2.gz CAHPYVXNDZUHNQ-HTQZYQBOSA-N 1 1 157.213 -0.707 10 30 ABEEMO N#CC[C@@H](O)C[N@@H+]1CC=C[C@@H]1CO 1341855466 1170440229 /nfs/dbraw/zinc/44/02/29/1170440229.db2.gz IZGXZMXCVKUIKJ-RKDXNWHRSA-N 1 1 182.223 -0.506 10 30 ABEEMO N#CC[C@@H](O)C[N@@H+]1CC=C[C@H]1CO 1341855465 1170440357 /nfs/dbraw/zinc/44/03/57/1170440357.db2.gz IZGXZMXCVKUIKJ-DTWKUNHWSA-N 1 1 182.223 -0.506 10 30 ABEEMO CC(Cn1cncn1)=[NH+]n1cnnc1 1347206458 1170487935 /nfs/dbraw/zinc/48/79/35/1170487935.db2.gz DBKNQSYUEVUARF-UHFFFAOYSA-N 1 1 191.198 -0.206 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@@H]1CC[N@H+]1CC 1450333634 1170569703 /nfs/dbraw/zinc/56/97/03/1170569703.db2.gz QPIYLQFLZMHWEC-BDAKNGLRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@@H]1CC[N@@H+]1CC 1450333634 1170569708 /nfs/dbraw/zinc/56/97/08/1170569708.db2.gz QPIYLQFLZMHWEC-BDAKNGLRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@H]1CC[N@H+]1CC 1450333635 1170570322 /nfs/dbraw/zinc/57/03/22/1170570322.db2.gz QPIYLQFLZMHWEC-DTWKUNHWSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@H]1CC[N@@H+]1CC 1450333635 1170570328 /nfs/dbraw/zinc/57/03/28/1170570328.db2.gz QPIYLQFLZMHWEC-DTWKUNHWSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@@H]1CC[N@@H+]1CC 1450333638 1170572693 /nfs/dbraw/zinc/57/26/93/1170572693.db2.gz QPIYLQFLZMHWEC-IUCAKERBSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@@H](CO)NC(=O)[C@@H]1CC[N@H+]1CC 1450333638 1170572689 /nfs/dbraw/zinc/57/26/89/1170572689.db2.gz QPIYLQFLZMHWEC-IUCAKERBSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@H]1CC[N@H+]1CC 1450333642 1170572784 /nfs/dbraw/zinc/57/27/84/1170572784.db2.gz QPIYLQFLZMHWEC-RKDXNWHRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#C[C@H](CO)NC(=O)[C@H]1CC[N@@H+]1CC 1450333642 1170572787 /nfs/dbraw/zinc/57/27/87/1170572787.db2.gz QPIYLQFLZMHWEC-RKDXNWHRSA-N 1 1 196.250 -0.809 10 30 ABEEMO C#CC[N@@H+](C)CCC(=O)NC(N)=O 1460054780 1170575433 /nfs/dbraw/zinc/57/54/33/1170575433.db2.gz IZYRMQBLZAFEJN-UHFFFAOYSA-N 1 1 183.211 -0.864 10 30 ABEEMO N#CCC(=O)N1CC([NH2+]C2COC2)C1 1472157355 1170592133 /nfs/dbraw/zinc/59/21/33/1170592133.db2.gz OPTZOTRRLNALDR-UHFFFAOYSA-N 1 1 195.222 -0.901 10 30 ABEEMO C=CC[N@@H+](C)CCCNC(=O)C(N)=O 1490245241 1170605820 /nfs/dbraw/zinc/60/58/20/1170605820.db2.gz NXYPCTKECCMEAG-UHFFFAOYSA-N 1 1 199.254 -0.904 10 30 ABEEMO C#CC[N@H+](C)C[C@H](C)NC(=O)COC 1483302504 1170605989 /nfs/dbraw/zinc/60/59/89/1170605989.db2.gz BMMDLHHEYCVRPI-VIFPVBQESA-N 1 1 198.266 -0.298 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](C)NC(=O)COC 1483302503 1170606075 /nfs/dbraw/zinc/60/60/75/1170606075.db2.gz BMMDLHHEYCVRPI-SECBINFHSA-N 1 1 198.266 -0.298 10 30 ABEEMO C#CC[N@H+]1CC[C@@H](NC(=O)COC)C1 1494740895 1170606587 /nfs/dbraw/zinc/60/65/87/1170606587.db2.gz UMRSBVXYGRUACF-SECBINFHSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](NC(=O)COC)C1 1494740895 1170606590 /nfs/dbraw/zinc/60/65/90/1170606590.db2.gz UMRSBVXYGRUACF-SECBINFHSA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[N@@H+]1CC[C@@](O)(CNC(C)=O)C1 1500619889 1170608635 /nfs/dbraw/zinc/60/86/35/1170608635.db2.gz CRSNGUJOCQWRNQ-SNVBAGLBSA-N 1 1 196.250 -0.808 10 30 ABEEMO C#CC[N@@H+]1CC[C@](O)(CNC(C)=O)C1 1500619888 1170609976 /nfs/dbraw/zinc/60/99/76/1170609976.db2.gz CRSNGUJOCQWRNQ-JTQLQIEISA-N 1 1 196.250 -0.808 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)CN(C)C(C)=O 1507575170 1170610225 /nfs/dbraw/zinc/61/02/25/1170610225.db2.gz KMJOZCUBAOQZKW-SNVBAGLBSA-N 1 1 198.266 -0.609 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)CN(C)C(C)=O 1507575161 1170610365 /nfs/dbraw/zinc/61/03/65/1170610365.db2.gz KMJOZCUBAOQZKW-JTQLQIEISA-N 1 1 198.266 -0.609 10 30 ABEEMO C=C(CO)C(=O)NC[C@H]1CC[N@H+](C)C1 1543388845 1170648921 /nfs/dbraw/zinc/64/89/21/1170648921.db2.gz ZEYOSKVPSKYRLF-SECBINFHSA-N 1 1 198.266 -0.397 10 30 ABEEMO C=C(CO)C(=O)NC[C@@H]1CC[N@H+](C)C1 1543388847 1170649325 /nfs/dbraw/zinc/64/93/25/1170649325.db2.gz ZEYOSKVPSKYRLF-VIFPVBQESA-N 1 1 198.266 -0.397 10 30 ABEEMO CC[N@@H+]1CC[C@@H]1C(=O)NCC#CCO 1556370139 1170652542 /nfs/dbraw/zinc/65/25/42/1170652542.db2.gz GHGLSJIWLLKJPH-SECBINFHSA-N 1 1 196.250 -0.808 10 30 ABEEMO CC[N@H+]1CC[C@@H]1C(=O)NCC#CCO 1556370139 1170652548 /nfs/dbraw/zinc/65/25/48/1170652548.db2.gz GHGLSJIWLLKJPH-SECBINFHSA-N 1 1 196.250 -0.808 10 30 ABEEMO CC[N@@H+]1CC[C@H]1C(=O)NCC#CCO 1556370140 1170652637 /nfs/dbraw/zinc/65/26/37/1170652637.db2.gz GHGLSJIWLLKJPH-VIFPVBQESA-N 1 1 196.250 -0.808 10 30 ABEEMO CC[N@H+]1CC[C@H]1C(=O)NCC#CCO 1556370140 1170652640 /nfs/dbraw/zinc/65/26/40/1170652640.db2.gz GHGLSJIWLLKJPH-VIFPVBQESA-N 1 1 196.250 -0.808 10 30 ABEEMO CC#CC[N@H+](C)CCNC(=O)COC 1567265760 1170670276 /nfs/dbraw/zinc/67/02/76/1170670276.db2.gz BHDFAQHSOVRSMO-UHFFFAOYSA-N 1 1 198.266 -0.296 10 30 ABEEMO C#CC[N@H+]1CCCN(C(=O)CO)CC1 1565814982 1170671203 /nfs/dbraw/zinc/67/12/03/1170671203.db2.gz QFIRBHRXGUSSDL-UHFFFAOYSA-N 1 1 196.250 -0.854 10 30 ABEEMO C#CC[N@@H+]1CCCN(C(=O)CO)CC1 1565814982 1170671206 /nfs/dbraw/zinc/67/12/06/1170671206.db2.gz QFIRBHRXGUSSDL-UHFFFAOYSA-N 1 1 196.250 -0.854 10 30 ABEEMO C=CC[N@H+](C)CCN(C)C(=O)C(N)=O 1568494974 1170672445 /nfs/dbraw/zinc/67/24/45/1170672445.db2.gz URWDSTFIYDUOEN-UHFFFAOYSA-N 1 1 199.254 -0.952 10 30 ABEEMO C=C(CO)C(=O)NCC[N@H+](C)C1CC1 1583538423 1170765097 /nfs/dbraw/zinc/76/50/97/1170765097.db2.gz LSRCVQHUGPYIMR-UHFFFAOYSA-N 1 1 198.266 -0.255 10 30 ABEEMO C=C(CO)C(=O)N[C@H]1CCC[N@H+](C)C1 1616733709 1170808454 /nfs/dbraw/zinc/80/84/54/1170808454.db2.gz MCNRLIRQGHCTTA-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO C=C(CO)C(=O)N[C@@H]1CCC[N@H+](C)C1 1616733708 1170806387 /nfs/dbraw/zinc/80/63/87/1170806387.db2.gz MCNRLIRQGHCTTA-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO C#CCNC(=O)C[N@@H+]1CC[C@H](O)[C@@H]1C 1617961462 1170813644 /nfs/dbraw/zinc/81/36/44/1170813644.db2.gz UURGXRYYCBILJL-IUCAKERBSA-N 1 1 196.250 -0.809 10 30 ABEEMO C=CC[NH2+]Cc1cn(CC(N)=O)nn1 1620704188 1170822664 /nfs/dbraw/zinc/82/26/64/1170822664.db2.gz XWZITRQQZXIGSL-UHFFFAOYSA-N 1 1 195.226 -0.961 10 30 ABEEMO C#C[C@H](CO)[NH2+]Cc1cccnc1N 1621460858 1170825763 /nfs/dbraw/zinc/82/57/63/1170825763.db2.gz CXRLORIDNRCPNT-SECBINFHSA-N 1 1 191.234 -0.253 10 30 ABEEMO C#C[C@@H](CO)[NH2+]Cc1cnnn1CC 1621461507 1170826345 /nfs/dbraw/zinc/82/63/45/1170826345.db2.gz UQJAFLGCBKEZET-QMMMGPOBSA-N 1 1 194.238 -0.618 10 30 ABEEMO C#C[C@H](CO)[NH2+]Cc1cnnn1CC 1621461506 1170827859 /nfs/dbraw/zinc/82/78/59/1170827859.db2.gz UQJAFLGCBKEZET-MRVPVSSYSA-N 1 1 194.238 -0.618 10 30 ABEEMO C#C[C@@H](CO)[NH2+]Cc1cccnc1N 1621460859 1170828149 /nfs/dbraw/zinc/82/81/49/1170828149.db2.gz CXRLORIDNRCPNT-VIFPVBQESA-N 1 1 191.234 -0.253 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H](O)C(C)(C)O 1641842757 1170860335 /nfs/dbraw/zinc/86/03/35/1170860335.db2.gz SUBWPQWPHPPQRM-SNVBAGLBSA-N 1 1 195.262 -0.313 10 30 ABEEMO C#CC[NH+](CC#C)C[C@H](O)C(C)(C)O 1641842756 1170861329 /nfs/dbraw/zinc/86/13/29/1170861329.db2.gz SUBWPQWPHPPQRM-JTQLQIEISA-N 1 1 195.262 -0.313 10 30 ABEEMO C[C@H]1C[N@@H+](CCO)CCN1CC#N 1643407635 1170872890 /nfs/dbraw/zinc/87/28/90/1170872890.db2.gz WIALCVJELBBKRN-VIFPVBQESA-N 1 1 183.255 -0.492 10 30 ABEEMO C[C@@H]1C[N@@H+](CCO)CCN1CC#N 1643407634 1170873226 /nfs/dbraw/zinc/87/32/26/1170873226.db2.gz WIALCVJELBBKRN-SECBINFHSA-N 1 1 183.255 -0.492 10 30 ABEEMO C#CCC[N@@H+]1CCOC[C@H]1CC(N)=O 1646241121 1170880518 /nfs/dbraw/zinc/88/05/18/1170880518.db2.gz TUJXDRYRGCGHCP-SECBINFHSA-N 1 1 196.250 -0.414 10 30 ABEEMO C#CCC[N@@H+]1CCOC[C@@H]1CC(N)=O 1646241122 1170881698 /nfs/dbraw/zinc/88/16/98/1170881698.db2.gz TUJXDRYRGCGHCP-VIFPVBQESA-N 1 1 196.250 -0.414 10 30 ABEEMO N#CCC1(O)C[NH+](C[C@H]2CCOC2)C1 1654251629 1170913842 /nfs/dbraw/zinc/91/38/42/1170913842.db2.gz SBQVCPKWZPBQAP-SECBINFHSA-N 1 1 196.250 -0.017 10 30 ABEEMO N#CCC1(O)C[NH+](C[C@@H]2CCOC2)C1 1654251630 1170914822 /nfs/dbraw/zinc/91/48/22/1170914822.db2.gz SBQVCPKWZPBQAP-VIFPVBQESA-N 1 1 196.250 -0.017 10 30 ABEEMO CC#CC[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 1654514683 1170919734 /nfs/dbraw/zinc/91/97/34/1170919734.db2.gz STTCQGLXGTVCDW-OCAPTIKFSA-N 1 1 192.218 -0.786 10 30 ABEEMO C#CCC[N@H+]1C[C@H](CO)[C@@H](CCO)C1 1655898456 1170921881 /nfs/dbraw/zinc/92/18/81/1170921881.db2.gz JZMPVRAYGXHYKO-WDEREUQCSA-N 1 1 197.278 -0.068 10 30 ABEEMO C#CCC[N@H+]1C[C@@H](CO)[C@H](CCO)C1 1655898454 1170922517 /nfs/dbraw/zinc/92/25/17/1170922517.db2.gz JZMPVRAYGXHYKO-MNOVXSKESA-N 1 1 197.278 -0.068 10 30 ABEEMO C#CCC[N@@H+]1C[C@@H](CCO)[C@@H](CO)C1 1655898453 1170924205 /nfs/dbraw/zinc/92/42/05/1170924205.db2.gz JZMPVRAYGXHYKO-GHMZBOCLSA-N 1 1 197.278 -0.068 10 30 ABEEMO C#CCC[N@H+]1C[C@@H](CO)[C@@H](CCO)C1 1655898455 1170924561 /nfs/dbraw/zinc/92/45/61/1170924561.db2.gz JZMPVRAYGXHYKO-QWRGUYRKSA-N 1 1 197.278 -0.068 10 30 ABEEMO C#CC[N@H+](C)C[C@@H](O)C(C)(C)O 1658521030 1170931711 /nfs/dbraw/zinc/93/17/11/1170931711.db2.gz XEZZLSAWAWUDEP-MRVPVSSYSA-N 1 1 171.240 -0.317 10 30 ABEEMO C#CC[N@H+](C)C[C@H](O)C(C)(C)O 1658521031 1170934591 /nfs/dbraw/zinc/93/45/91/1170934591.db2.gz XEZZLSAWAWUDEP-QMMMGPOBSA-N 1 1 171.240 -0.317 10 30 ABEEMO C#CC[N@H+](C)CCN(C)C(=O)COC 1667525181 1170958099 /nfs/dbraw/zinc/95/80/99/1170958099.db2.gz SHEGJEBMKSERSN-UHFFFAOYSA-N 1 1 198.266 -0.344 10 30 ABEEMO C#CC[N@H+]1CC[C@H](NC(=O)COC)C1 1713814815 1170962908 /nfs/dbraw/zinc/96/29/08/1170962908.db2.gz UMRSBVXYGRUACF-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[N@@H+]1CC[C@H](NC(=O)COC)C1 1713814815 1170962911 /nfs/dbraw/zinc/96/29/11/1170962911.db2.gz UMRSBVXYGRUACF-VIFPVBQESA-N 1 1 196.250 -0.544 10 30 ABEEMO C#CC[N@@H+](CC)CCNC(=O)COC 1713479325 1170964615 /nfs/dbraw/zinc/96/46/15/1170964615.db2.gz RPIOJSKWULHOOK-UHFFFAOYSA-N 1 1 198.266 -0.296 10 30 ABEEMO C=CCC[NH+]1CC(O)(CNC(C)=O)C1 1699907690 1170964633 /nfs/dbraw/zinc/96/46/33/1170964633.db2.gz CVSPFDAJGZAUIH-UHFFFAOYSA-N 1 1 198.266 -0.255 10 30 ABEEMO C=CC[N@@H+](CC)CCNC(=O)C(N)=O 1731810225 1170972764 /nfs/dbraw/zinc/97/27/64/1170972764.db2.gz XDTKEGLTHWDEAV-UHFFFAOYSA-N 1 1 199.254 -0.904 10 30 ABEEMO C=CC[N@H+](C)[C@@H](C)CNC(=O)C(N)=O 1734048287 1170976317 /nfs/dbraw/zinc/97/63/17/1170976317.db2.gz KHZXGKHYCRXZIF-ZETCQYMHSA-N 1 1 199.254 -0.906 10 30 ABEEMO C=CC[N@H+](C)[C@H](C)CNC(=O)C(N)=O 1734048286 1170977266 /nfs/dbraw/zinc/97/72/66/1170977266.db2.gz KHZXGKHYCRXZIF-SSDOTTSWSA-N 1 1 199.254 -0.906 10 30 ABEEMO CCCN(CC[NH+](C)C)/C(N)=N/O 52834409 571675818 /nfs/dbraw/zinc/67/58/18/571675818.db2.gz MSNMJVGPFNRHDI-UHFFFAOYSA-N 1 1 188.275 -0.036 10 30 ABEEMO CC(C)NC(=O)CN(C)/C(N)=[NH+]/O 52834542 571676045 /nfs/dbraw/zinc/67/60/45/571676045.db2.gz MCRAVOJCJHHGDX-UHFFFAOYSA-N 1 1 188.231 -0.853 10 30 ABEEMO COCCN(CCOC)/C(N)=[NH+]/O 52834613 571676098 /nfs/dbraw/zinc/67/60/98/571676098.db2.gz HKAPBCDWRDNLNI-UHFFFAOYSA-N 1 1 191.231 -0.715 10 30 ABEEMO CC(C)CN(CC(N)=O)/C(N)=[NH+]/O 52834248 571676126 /nfs/dbraw/zinc/67/61/26/571676126.db2.gz NNGLVBYNKBDSQC-UHFFFAOYSA-N 1 1 188.231 -0.866 10 30 ABEEMO CCN(CC(=O)N(C)C)/C(N)=[NH+]/O 52834418 571676163 /nfs/dbraw/zinc/67/61/63/571676163.db2.gz ZHQVPTZPABMAHI-UHFFFAOYSA-N 1 1 188.231 -0.900 10 30 ABEEMO CC[NH+](CC)CCN/C(N)=N/O 52833131 571676315 /nfs/dbraw/zinc/67/63/15/571676315.db2.gz JYUTWYXMEBWKGL-UHFFFAOYSA-N 1 1 174.248 -0.378 10 30 ABEEMO CCCN(CC(=O)NC)/C(N)=[NH+]/O 52834472 571677636 /nfs/dbraw/zinc/67/76/36/571677636.db2.gz DBMGYPMJHDINDW-UHFFFAOYSA-N 1 1 188.231 -0.852 10 30 ABEEMO CC(C)[C@H](C[NH+](C)C)N/C(N)=N/O 52834355 571677736 /nfs/dbraw/zinc/67/77/36/571677736.db2.gz NKJHMSPVLPMTFK-ZETCQYMHSA-N 1 1 188.275 -0.134 10 30 ABEEMO CC(C)[C@@H](C[NH+](C)C)N/C(N)=N/O 52834353 571678272 /nfs/dbraw/zinc/67/82/72/571678272.db2.gz NKJHMSPVLPMTFK-SSDOTTSWSA-N 1 1 188.275 -0.134 10 30 ABEEMO C[C@H](CC[NH+](C)C)N/C(N)=N/O 52834558 571678362 /nfs/dbraw/zinc/67/83/62/571678362.db2.gz SPOCBVGCLWUZCR-ZCFIWIBFSA-N 1 1 174.248 -0.380 10 30 ABEEMO C[NH+](C)CCCCN/C(N)=N/O 52834305 571678419 /nfs/dbraw/zinc/67/84/19/571678419.db2.gz CRPQMIWXAPDMKV-UHFFFAOYSA-N 1 1 174.248 -0.378 10 30 ABEEMO CCCNC(=O)CCN/C(N)=[NH+]/O 52834621 571678658 /nfs/dbraw/zinc/67/86/58/571678658.db2.gz SPDAJKQARISRJE-UHFFFAOYSA-N 1 1 188.231 -0.804 10 30 ABEEMO CCNC(=O)CN(CC)/C(N)=[NH+]/O 52834721 571678666 /nfs/dbraw/zinc/67/86/66/571678666.db2.gz XOHZPBBRZLRIQV-UHFFFAOYSA-N 1 1 188.231 -0.852 10 30 ABEEMO C[C@@H](CC[NH+](C)C)N/C(N)=N/O 52834556 571678671 /nfs/dbraw/zinc/67/86/71/571678671.db2.gz SPOCBVGCLWUZCR-LURJTMIESA-N 1 1 174.248 -0.380 10 30 ABEEMO COCCNC(=[NH+]N)c1ccncc1 53293439 571680824 /nfs/dbraw/zinc/68/08/24/571680824.db2.gz UJMVFFSLWZEMRZ-UHFFFAOYSA-N 1 1 194.238 -0.062 10 30 ABEEMO C[C@H](CNCC[NH+](C)C)/C(N)=N/O 70604564 571681732 /nfs/dbraw/zinc/68/17/32/571681732.db2.gz YRLIZESNEUDWCQ-SSDOTTSWSA-N 1 1 188.275 -0.480 10 30 ABEEMO C[NH+](C)CCCNCC/C(N)=N/O 70604763 571682081 /nfs/dbraw/zinc/68/20/81/571682081.db2.gz JCGRMCFMLFVLSK-UHFFFAOYSA-N 1 1 188.275 -0.336 10 30 ABEEMO C[C@H](C/C(N)=N/O)NCC[NH+](C)C 70604566 571682134 /nfs/dbraw/zinc/68/21/34/571682134.db2.gz OZTWOHRUFPUXAQ-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO CC[C@H]([NH2+]CCN(C)C)/C(N)=N/O 70604570 571682344 /nfs/dbraw/zinc/68/23/44/571682344.db2.gz GMXMYHXRCPLUFR-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[NH+](C)CCNCC/C(N)=N/O 70604562 571682453 /nfs/dbraw/zinc/68/24/53/571682453.db2.gz SQVBWROHMVTIRB-UHFFFAOYSA-N 1 1 174.248 -0.726 10 30 ABEEMO C[C@H]([NH2+]CCN(C)C)/C(N)=N/O 70604573 571682600 /nfs/dbraw/zinc/68/26/00/571682600.db2.gz MJUOZPKLBYEKAD-LURJTMIESA-N 1 1 174.248 -0.728 10 30 ABEEMO CC[C@@H]([NH2+]CCN(C)C)/C(N)=N/O 70604571 571683088 /nfs/dbraw/zinc/68/30/88/571683088.db2.gz GMXMYHXRCPLUFR-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[C@@H]([NH2+]CCN(C)C)/C(N)=N/O 70604574 571683113 /nfs/dbraw/zinc/68/31/13/571683113.db2.gz MJUOZPKLBYEKAD-ZCFIWIBFSA-N 1 1 174.248 -0.728 10 30 ABEEMO C[C@@H](CNCC[NH+](C)C)/C(N)=N/O 70604563 571683150 /nfs/dbraw/zinc/68/31/50/571683150.db2.gz YRLIZESNEUDWCQ-ZETCQYMHSA-N 1 1 188.275 -0.480 10 30 ABEEMO C[C@@H](C/C(N)=N/O)NCC[NH+](C)C 70604565 571683683 /nfs/dbraw/zinc/68/36/83/571683683.db2.gz OZTWOHRUFPUXAQ-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO N/C(CN[C@H]1CC[N@H+](C2CC2)C1)=N\O 70608186 571684248 /nfs/dbraw/zinc/68/42/48/571684248.db2.gz YLVSRKHYWGCHTK-ZETCQYMHSA-N 1 1 198.270 -0.441 10 30 ABEEMO N/C(C[NH2+][C@H]1CCN(C2CC2)C1)=N\O 70608186 571684250 /nfs/dbraw/zinc/68/42/50/571684250.db2.gz YLVSRKHYWGCHTK-ZETCQYMHSA-N 1 1 198.270 -0.441 10 30 ABEEMO C[N@@H+](CCNC/C(N)=N/O)C1CC1 70607566 571684278 /nfs/dbraw/zinc/68/42/78/571684278.db2.gz ZUAVDWJKJJRCCR-UHFFFAOYSA-N 1 1 186.259 -0.583 10 30 ABEEMO CN(CC[NH2+]C/C(N)=N/O)C1CC1 70607566 571684280 /nfs/dbraw/zinc/68/42/80/571684280.db2.gz ZUAVDWJKJJRCCR-UHFFFAOYSA-N 1 1 186.259 -0.583 10 30 ABEEMO C[C@@H]([NH2+]C[C@@H](C)N(C)C)/C(N)=N/O 70608287 571684285 /nfs/dbraw/zinc/68/42/85/571684285.db2.gz ACIUJHLAGJLUBF-RNFRBKRXSA-N 1 1 188.275 -0.339 10 30 ABEEMO CN(C)C(C)(C)C[NH2+]C/C(N)=N/O 70608890 571684400 /nfs/dbraw/zinc/68/44/00/571684400.db2.gz PFVMYQZVWRLSGQ-UHFFFAOYSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[C@H](CNCC/C(N)=N/O)[NH+](C)C 70608261 571684551 /nfs/dbraw/zinc/68/45/51/571684551.db2.gz PTFIRKPEVAHXSV-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[N@@H+]1CC[C@@H](NCC/C(N)=N/O)C1 70608354 571685357 /nfs/dbraw/zinc/68/53/57/571685357.db2.gz LDRKRDOCPKACEE-SSDOTTSWSA-N 1 1 186.259 -0.583 10 30 ABEEMO CC[N@@H+](C)CCNCC/C(N)=N/O 70606213 571684713 /nfs/dbraw/zinc/68/47/13/571684713.db2.gz QFZWLVRTNTWUNV-UHFFFAOYSA-N 1 1 188.275 -0.336 10 30 ABEEMO CCN(C)CC[NH2+]CC/C(N)=N/O 70606213 571684716 /nfs/dbraw/zinc/68/47/16/571684716.db2.gz QFZWLVRTNTWUNV-UHFFFAOYSA-N 1 1 188.275 -0.336 10 30 ABEEMO C[C@@H](C[NH2+][C@H](C)/C(N)=N/O)N(C)C 70608286 571684749 /nfs/dbraw/zinc/68/47/49/571684749.db2.gz ACIUJHLAGJLUBF-NKWVEPMBSA-N 1 1 188.275 -0.339 10 30 ABEEMO C[C@@H](CNCC/C(N)=N/O)[NH+](C)C 70608260 571685807 /nfs/dbraw/zinc/68/58/07/571685807.db2.gz PTFIRKPEVAHXSV-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO CC[N@@H+](C)CCNC/C(N)=N/O 70606219 571684854 /nfs/dbraw/zinc/68/48/54/571684854.db2.gz YFWLKZDHQDHERH-UHFFFAOYSA-N 1 1 174.248 -0.726 10 30 ABEEMO CCN(C)CC[NH2+]C/C(N)=N/O 70606219 571684856 /nfs/dbraw/zinc/68/48/56/571684856.db2.gz YFWLKZDHQDHERH-UHFFFAOYSA-N 1 1 174.248 -0.726 10 30 ABEEMO C[C@H]([NH2+]C[C@H](C)N(C)C)/C(N)=N/O 70608284 571684957 /nfs/dbraw/zinc/68/49/57/571684957.db2.gz ACIUJHLAGJLUBF-BQBZGAKWSA-N 1 1 188.275 -0.339 10 30 ABEEMO Cn1ccnc1C[NH2+]CC/C(N)=N/O 70606875 571685123 /nfs/dbraw/zinc/68/51/23/571685123.db2.gz MTTITIDHPRWBQL-UHFFFAOYSA-N 1 1 197.242 -0.354 10 30 ABEEMO C[N@H+]1CC[C@@H](NCC/C(N)=N/O)C1 70608354 571685359 /nfs/dbraw/zinc/68/53/59/571685359.db2.gz LDRKRDOCPKACEE-SSDOTTSWSA-N 1 1 186.259 -0.583 10 30 ABEEMO N/C(CN[C@@H]1CC[N@H+](C2CC2)C1)=N\O 70608187 571685367 /nfs/dbraw/zinc/68/53/67/571685367.db2.gz YLVSRKHYWGCHTK-SSDOTTSWSA-N 1 1 198.270 -0.441 10 30 ABEEMO N/C(C[NH2+][C@@H]1CCN(C2CC2)C1)=N\O 70608187 571685368 /nfs/dbraw/zinc/68/53/68/571685368.db2.gz YLVSRKHYWGCHTK-SSDOTTSWSA-N 1 1 198.270 -0.441 10 30 ABEEMO CC[N@@H+](C)CCN[C@@H](C)/C(N)=N/O 70606225 571685838 /nfs/dbraw/zinc/68/58/38/571685838.db2.gz WPUSIMIAARHBRA-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO CCN(C)CC[NH2+][C@@H](C)/C(N)=N/O 70606225 571685839 /nfs/dbraw/zinc/68/58/39/571685839.db2.gz WPUSIMIAARHBRA-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[C@H]([NH2+]C[C@@H](C)N(C)C)/C(N)=N/O 70608285 571685873 /nfs/dbraw/zinc/68/58/73/571685873.db2.gz ACIUJHLAGJLUBF-RQJHMYQMSA-N 1 1 188.275 -0.339 10 30 ABEEMO CC[N@@H+](C)CCN[C@H](C)/C(N)=N/O 70606226 571686140 /nfs/dbraw/zinc/68/61/40/571686140.db2.gz WPUSIMIAARHBRA-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO CCN(C)CC[NH2+][C@H](C)/C(N)=N/O 70606226 571686144 /nfs/dbraw/zinc/68/61/44/571686144.db2.gz WPUSIMIAARHBRA-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[C@@H](C[NH2+]C/C(N)=N/O)N(C)C 70608272 571686419 /nfs/dbraw/zinc/68/64/19/571686419.db2.gz MBWFITPQRAQZEJ-LURJTMIESA-N 1 1 174.248 -0.728 10 30 ABEEMO C[N@H+]1CC[C@@H](CNC/C(N)=N/O)C1 70605785 571686563 /nfs/dbraw/zinc/68/65/63/571686563.db2.gz CJBOILSIWCVHNH-ZETCQYMHSA-N 1 1 186.259 -0.726 10 30 ABEEMO C[N@H+]1CC[C@H](CNC/C(N)=N/O)C1 70605784 571686777 /nfs/dbraw/zinc/68/67/77/571686777.db2.gz CJBOILSIWCVHNH-SSDOTTSWSA-N 1 1 186.259 -0.726 10 30 ABEEMO C[C@H](C[NH2+]C/C(N)=N/O)N(C)C 70608273 571687103 /nfs/dbraw/zinc/68/71/03/571687103.db2.gz MBWFITPQRAQZEJ-ZCFIWIBFSA-N 1 1 174.248 -0.728 10 30 ABEEMO CC(C)[N@@H+](CCO)C/C(N)=N/O 105412512 571708342 /nfs/dbraw/zinc/70/83/42/571708342.db2.gz OEWUWXYKAARKIS-UHFFFAOYSA-N 1 1 175.232 -0.565 10 30 ABEEMO CC(C)[N@H+](CCO)C/C(N)=N/O 105412512 571708338 /nfs/dbraw/zinc/70/83/38/571708338.db2.gz OEWUWXYKAARKIS-UHFFFAOYSA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[N@H+](CCO)C/C(N)=N/O 103251098 571708808 /nfs/dbraw/zinc/70/88/08/571708808.db2.gz IOLVHNZTJOMMRB-UHFFFAOYSA-N 1 1 161.205 -0.953 10 30 ABEEMO CC[N@@H+](CCO)C/C(N)=N/O 103251098 571708811 /nfs/dbraw/zinc/70/88/11/571708811.db2.gz IOLVHNZTJOMMRB-UHFFFAOYSA-N 1 1 161.205 -0.953 10 30 ABEEMO C=CCC[C@@H]([NH3+])C(=O)c1nnnn1C 687894570 571717564 /nfs/dbraw/zinc/71/75/64/571717564.db2.gz OWBFCDQMVJJUJC-ZCFIWIBFSA-N 1 1 195.226 -0.314 10 30 ABEEMO C#CC[NH2+]CCCc1nc[nH]n1 70645828 571721582 /nfs/dbraw/zinc/72/15/82/571721582.db2.gz UESGRIPIVCIFIW-UHFFFAOYSA-N 1 1 164.212 -0.040 10 30 ABEEMO C[N@H+]1CCn2nc(CC#N)nc2C1 214151323 571722845 /nfs/dbraw/zinc/72/28/45/571722845.db2.gz IVHUUSIIQXCEHT-UHFFFAOYSA-N 1 1 177.211 -0.210 10 30 ABEEMO C=CCCN[C@@H](C[NH3+])CC(=O)NC 168612593 571726782 /nfs/dbraw/zinc/72/67/82/571726782.db2.gz DKLUHYSOAGBAJJ-MRVPVSSYSA-N 1 1 185.271 -0.385 10 30 ABEEMO C=CCCN[C@H](C[NH3+])CC(=O)NC 168612495 571729182 /nfs/dbraw/zinc/72/91/82/571729182.db2.gz DKLUHYSOAGBAJJ-QMMMGPOBSA-N 1 1 185.271 -0.385 10 30 ABEEMO C#CCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 687798744 571729300 /nfs/dbraw/zinc/72/93/00/571729300.db2.gz UGNWOOPDYZUXGT-DTORHVGOSA-N 1 1 169.224 -0.563 10 30 ABEEMO N#CCCN1CCC[N@H+](CCO)CC1 70914139 571742552 /nfs/dbraw/zinc/74/25/52/571742552.db2.gz NBEMFAFYQNMQPF-UHFFFAOYSA-N 1 1 197.282 -0.100 10 30 ABEEMO COCC#CC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 686232517 571743804 /nfs/dbraw/zinc/74/38/04/571743804.db2.gz AOMOBQUDZACMIG-ZJUUUORDSA-N 1 1 199.250 -0.936 10 30 ABEEMO COCC#CC[N@H+]1CC[C@@H](O)[C@@H](O)C1 686232517 571743808 /nfs/dbraw/zinc/74/38/08/571743808.db2.gz AOMOBQUDZACMIG-ZJUUUORDSA-N 1 1 199.250 -0.936 10 30 ABEEMO C=C(Cl)C[NH2+]C[C@@H](N)C(N)=O 236308767 571750272 /nfs/dbraw/zinc/75/02/72/571750272.db2.gz HLBGEHVJBWSIRB-RXMQYKEDSA-N 1 1 177.635 -0.859 10 30 ABEEMO C#CCN(C)CCN1CC[NH2+]CC1 70800517 571756076 /nfs/dbraw/zinc/75/60/76/571756076.db2.gz PZOWRTYPDJTIIB-UHFFFAOYSA-N 1 1 181.283 -0.543 10 30 ABEEMO C#CC[N@@H+](C)CCN1CC[NH2+]CC1 70800517 571756073 /nfs/dbraw/zinc/75/60/73/571756073.db2.gz PZOWRTYPDJTIIB-UHFFFAOYSA-N 1 1 181.283 -0.543 10 30 ABEEMO CC#CC[N@@H+](C)CCN1CC[NH2+]CC1 70800577 571756559 /nfs/dbraw/zinc/75/65/59/571756559.db2.gz JOAXEDXLDCCWDX-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO CC#CCN(C)CCN1CC[NH2+]CC1 70800577 571756562 /nfs/dbraw/zinc/75/65/62/571756562.db2.gz JOAXEDXLDCCWDX-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO NC(NCCCc1nc[nH]n1)=[NH+]O 70820738 571757914 /nfs/dbraw/zinc/75/79/14/571757914.db2.gz LWDYKWFGTXWNQP-UHFFFAOYSA-N 1 1 184.203 -0.969 10 30 ABEEMO CN(C[C@H](N)C#N)C[C@H]1CC[N@@H+](C)C1 70823156 571758801 /nfs/dbraw/zinc/75/88/01/571758801.db2.gz DHSKEINZQPLBJD-VHSXEESVSA-N 1 1 196.298 -0.279 10 30 ABEEMO CN(C[C@H](N)C#N)C[C@@H]1CC[N@@H+](C)C1 70823160 571760542 /nfs/dbraw/zinc/76/05/42/571760542.db2.gz DHSKEINZQPLBJD-NXEZZACHSA-N 1 1 196.298 -0.279 10 30 ABEEMO C=CC[NH2+]CCN[C@H](C)CO 35014633 571762291 /nfs/dbraw/zinc/76/22/91/571762291.db2.gz MSIJAZSZUOHBEH-MRVPVSSYSA-N 1 1 158.245 -0.268 10 30 ABEEMO CC#CC[NH2+][C@@H]1CC(=O)N(C)C1=O 116762583 571766745 /nfs/dbraw/zinc/76/67/45/571766745.db2.gz GIISQMAHSODVRT-SSDOTTSWSA-N 1 1 180.207 -0.643 10 30 ABEEMO CCn1cc(NC(=N)NC(N)=[NH2+])cn1 26510239 571769282 /nfs/dbraw/zinc/76/92/82/571769282.db2.gz GXCTVSYUIHOZCY-UHFFFAOYSA-N 1 1 195.230 -0.477 10 30 ABEEMO CNC(=O)CC[N@H+](C)CC=O 234348853 571771724 /nfs/dbraw/zinc/77/17/24/571771724.db2.gz GAZLIPMMXZUMQN-UHFFFAOYSA-N 1 1 158.201 -0.747 10 30 ABEEMO CNC(=O)CC[N@@H+](C)CC=O 234348853 571771726 /nfs/dbraw/zinc/77/17/26/571771726.db2.gz GAZLIPMMXZUMQN-UHFFFAOYSA-N 1 1 158.201 -0.747 10 30 ABEEMO Cn1cnnc1CC[NH2+]CCC#N 70960677 571771840 /nfs/dbraw/zinc/77/18/40/571771840.db2.gz FCVLXOOZIBLXDT-UHFFFAOYSA-N 1 1 179.227 -0.139 10 30 ABEEMO CNC(=O)CC[N@@H+](C)CCC=O 234349444 571777156 /nfs/dbraw/zinc/77/71/56/571777156.db2.gz DZUYWJATMMMPMU-UHFFFAOYSA-N 1 1 172.228 -0.357 10 30 ABEEMO CNC(=O)[C@@H](C)C[N@@H+](C)CCC=O 234358106 571782795 /nfs/dbraw/zinc/78/27/95/571782795.db2.gz YUKMLXDDURVYMA-QMMMGPOBSA-N 1 1 186.255 -0.111 10 30 ABEEMO CNC(=O)[C@@H](C)C[N@@H+](C)CC=O 234357877 571783985 /nfs/dbraw/zinc/78/39/85/571783985.db2.gz HOSPYIGCXLBOTQ-ZETCQYMHSA-N 1 1 172.228 -0.501 10 30 ABEEMO C=CC[N@@H+](CCO)[C@@H]1CCNC1=O 687801334 571794521 /nfs/dbraw/zinc/79/45/21/571794521.db2.gz AZLJWGKHMLJSLG-MRVPVSSYSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=CC[N@H+](CCO)[C@@H]1CCNC1=O 687801334 571794524 /nfs/dbraw/zinc/79/45/24/571794524.db2.gz AZLJWGKHMLJSLG-MRVPVSSYSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=CC[N@@H+](CCO)[C@H]1CCNC1=O 687801335 571796269 /nfs/dbraw/zinc/79/62/69/571796269.db2.gz AZLJWGKHMLJSLG-QMMMGPOBSA-N 1 1 184.239 -0.645 10 30 ABEEMO C=CC[N@H+](CCO)[C@H]1CCNC1=O 687801335 571796274 /nfs/dbraw/zinc/79/62/74/571796274.db2.gz AZLJWGKHMLJSLG-QMMMGPOBSA-N 1 1 184.239 -0.645 10 30 ABEEMO C[N@@H+](CCS)CCOCCO 301020451 571799639 /nfs/dbraw/zinc/79/96/39/571799639.db2.gz KARFGTUVQVGSPU-UHFFFAOYSA-N 1 1 179.285 -0.143 10 30 ABEEMO C=C[C@@H](CO)NCCC[NH3+] 143452047 571811005 /nfs/dbraw/zinc/81/10/05/571811005.db2.gz LZJOKALZWTVBFU-ZETCQYMHSA-N 1 1 144.218 -0.528 10 30 ABEEMO C[C@]1(C(N)=O)CC[N@@H+](CCC=O)C1 235746836 571817568 /nfs/dbraw/zinc/81/75/68/571817568.db2.gz JQWSZDZRBPIXCN-VIFPVBQESA-N 1 1 184.239 -0.227 10 30 ABEEMO CC[N@@H+](CCO)CC/C(N)=N/O 37900223 571818687 /nfs/dbraw/zinc/81/86/87/571818687.db2.gz LZIKBBMICNDOJD-UHFFFAOYSA-N 1 1 175.232 -0.563 10 30 ABEEMO C=C(C)C[N@H+]1CC[C@@H](O)[C@@H](O)C1 687722670 571822376 /nfs/dbraw/zinc/82/23/76/571822376.db2.gz KQKHIUOPYZKUIT-BDAKNGLRSA-N 1 1 171.240 -0.010 10 30 ABEEMO O=C[C@H]1CCCC[N@H+]1C[C@H](O)CO 122487556 571833703 /nfs/dbraw/zinc/83/37/03/571833703.db2.gz JIJGOOHIIPVDGS-BDAKNGLRSA-N 1 1 187.239 -0.607 10 30 ABEEMO O=C[C@H]1CCCC[N@@H+]1C[C@H](O)CO 122487556 571833705 /nfs/dbraw/zinc/83/37/05/571833705.db2.gz JIJGOOHIIPVDGS-BDAKNGLRSA-N 1 1 187.239 -0.607 10 30 ABEEMO O=C[C@@H]1CCCC[N@H+]1C[C@H](O)CO 122487311 571834455 /nfs/dbraw/zinc/83/44/55/571834455.db2.gz JIJGOOHIIPVDGS-IUCAKERBSA-N 1 1 187.239 -0.607 10 30 ABEEMO O=C[C@@H]1CCCC[N@@H+]1C[C@H](O)CO 122487311 571834459 /nfs/dbraw/zinc/83/44/59/571834459.db2.gz JIJGOOHIIPVDGS-IUCAKERBSA-N 1 1 187.239 -0.607 10 30 ABEEMO C[C@H](O)C[N@@H+](C)C[C@H](C)C(N)=NO 252445155 571835025 /nfs/dbraw/zinc/83/50/25/571835025.db2.gz QGPIJEWYLRJZGO-BQBZGAKWSA-N 1 1 189.259 -0.319 10 30 ABEEMO C[C@@H](O)C[N@H+](C)[C@H](C)C(N)=NO 252445340 571835114 /nfs/dbraw/zinc/83/51/14/571835114.db2.gz YMODLDJRRWKCBR-PHDIDXHHSA-N 1 1 175.232 -0.566 10 30 ABEEMO C[C@@H](O)C[N@@H+](C)[C@H](C)C(N)=NO 252445340 571835116 /nfs/dbraw/zinc/83/51/16/571835116.db2.gz YMODLDJRRWKCBR-PHDIDXHHSA-N 1 1 175.232 -0.566 10 30 ABEEMO O=C[C@H]1CCC[N@H+](C[C@H](O)CO)C1 122486889 571835319 /nfs/dbraw/zinc/83/53/19/571835319.db2.gz AQECSRPBJRYWTL-IUCAKERBSA-N 1 1 187.239 -0.750 10 30 ABEEMO O=C[C@@H]1CCC[N@H+](C[C@H](O)CO)C1 122487110 571835518 /nfs/dbraw/zinc/83/55/18/571835518.db2.gz AQECSRPBJRYWTL-BDAKNGLRSA-N 1 1 187.239 -0.750 10 30 ABEEMO CC[C@@H](C(N)=NO)[N@@H+](C)C[C@H](C)O 252445361 571835542 /nfs/dbraw/zinc/83/55/42/571835542.db2.gz ZSRCFFSMWCTRTM-BQBZGAKWSA-N 1 1 189.259 -0.176 10 30 ABEEMO C[C@H](O)C[N@H+](C)[C@H](C)C(N)=NO 252445339 571836140 /nfs/dbraw/zinc/83/61/40/571836140.db2.gz YMODLDJRRWKCBR-NTSWFWBYSA-N 1 1 175.232 -0.566 10 30 ABEEMO C[C@H](O)C[N@@H+](C)[C@H](C)C(N)=NO 252445339 571836144 /nfs/dbraw/zinc/83/61/44/571836144.db2.gz YMODLDJRRWKCBR-NTSWFWBYSA-N 1 1 175.232 -0.566 10 30 ABEEMO CC[C@H](C(N)=NO)[N@@H+](C)C[C@H](C)O 252445362 571836762 /nfs/dbraw/zinc/83/67/62/571836762.db2.gz ZSRCFFSMWCTRTM-NKWVEPMBSA-N 1 1 189.259 -0.176 10 30 ABEEMO C[C@H](O)C[N@@H+](C)[C@H](C)CC(N)=NO 252445199 571836921 /nfs/dbraw/zinc/83/69/21/571836921.db2.gz RYVAPLZHFMCUEQ-RQJHMYQMSA-N 1 1 189.259 -0.176 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)c1nnnn1C 687850858 571844312 /nfs/dbraw/zinc/84/43/12/571844312.db2.gz QFDGDMLRHWUMLQ-RXMQYKEDSA-N 1 1 181.199 -0.704 10 30 ABEEMO C=CC[NH2+]CC(=O)c1nnnn1C 687848177 571845165 /nfs/dbraw/zinc/84/51/65/571845165.db2.gz FPFRCXMFHNFCFG-UHFFFAOYSA-N 1 1 181.199 -0.832 10 30 ABEEMO C=CC[C@H]([NH3+])C(=O)c1nnnn1C 687850859 571845323 /nfs/dbraw/zinc/84/53/23/571845323.db2.gz QFDGDMLRHWUMLQ-YFKPBYRVSA-N 1 1 181.199 -0.704 10 30 ABEEMO C[NH+]1CCN(N=CC#N)CC1 379309531 571845471 /nfs/dbraw/zinc/84/54/71/571845471.db2.gz YQRLIQGZRFFXFK-UHFFFAOYSA-N 1 1 152.201 -0.257 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](C[NH3+])C1 301042935 571855033 /nfs/dbraw/zinc/85/50/33/571855033.db2.gz KXXRJXYIAZMBKO-JGVFFNPUSA-N 1 1 184.239 -0.094 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@H](C[NH3+])C1 301042936 571854511 /nfs/dbraw/zinc/85/45/11/571854511.db2.gz KXXRJXYIAZMBKO-SFYZADRCSA-N 1 1 184.239 -0.094 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](C[NH3+])C1 301042937 571854857 /nfs/dbraw/zinc/85/48/57/571854857.db2.gz KXXRJXYIAZMBKO-YUMQZZPRSA-N 1 1 184.239 -0.094 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](C[NH3+])C1 301042934 571855831 /nfs/dbraw/zinc/85/58/31/571855831.db2.gz KXXRJXYIAZMBKO-HTQZYQBOSA-N 1 1 184.239 -0.094 10 30 ABEEMO Cc1[nH+]c(/C=N/C#N)c(N)n1CCO 38812006 571858176 /nfs/dbraw/zinc/85/81/76/571858176.db2.gz NEPXOETXSLAIFR-NYYWCZLTSA-N 1 1 193.210 -0.334 10 30 ABEEMO COCCNC(=[NH+]N)c1cncn1C 234656972 571864481 /nfs/dbraw/zinc/86/44/81/571864481.db2.gz FCZWCVADSJPGPS-UHFFFAOYSA-N 1 1 197.242 -0.724 10 30 ABEEMO C[C@@H]1C=C[C@@H](C)N1CCNC(N)=[NH2+] 29340257 571864498 /nfs/dbraw/zinc/86/44/98/571864498.db2.gz JPNCGLOHRSZMLA-HTQZYQBOSA-N 1 1 182.271 -0.091 10 30 ABEEMO C[C@H]1C=C[C@@H](C)N1CCNC(N)=[NH2+] 29340260 571863734 /nfs/dbraw/zinc/86/37/34/571863734.db2.gz JPNCGLOHRSZMLA-OCAPTIKFSA-N 1 1 182.271 -0.091 10 30 ABEEMO C[C@@H]1CC[C@@H](C)[NH+]1CC(=O)[N-]C(N)=[NH2+] 29390101 571868606 /nfs/dbraw/zinc/86/86/06/571868606.db2.gz DRNPFRCTVOAZDF-RNFRBKRXSA-N 1 1 198.270 -0.341 10 30 ABEEMO C[N@H+](CCCO)C/C(N)=N/O 300750002 571872863 /nfs/dbraw/zinc/87/28/63/571872863.db2.gz GBIVEQNGGRZZIO-UHFFFAOYSA-N 1 1 161.205 -0.953 10 30 ABEEMO C[N@@H+](CCCO)C/C(N)=N/O 300750002 571872866 /nfs/dbraw/zinc/87/28/66/571872866.db2.gz GBIVEQNGGRZZIO-UHFFFAOYSA-N 1 1 161.205 -0.953 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+](C)CCCO 300741335 571873132 /nfs/dbraw/zinc/87/31/32/571873132.db2.gz APVREPIPNMZDQV-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+](C)CCCO 300741335 571873137 /nfs/dbraw/zinc/87/31/37/571873137.db2.gz APVREPIPNMZDQV-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+](C)CCCO 300741333 571873961 /nfs/dbraw/zinc/87/39/61/571873961.db2.gz APVREPIPNMZDQV-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)CCCO 300741333 571873965 /nfs/dbraw/zinc/87/39/65/571873965.db2.gz APVREPIPNMZDQV-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO C[N@@H+](CCOCCO)C[C@H]1CO1 301048715 571874974 /nfs/dbraw/zinc/87/49/74/571874974.db2.gz QUNLGYPJOLJWIR-QMMMGPOBSA-N 1 1 175.228 -0.674 10 30 ABEEMO C=C(C[NH3+])CN(C)CCCO 300752171 571878698 /nfs/dbraw/zinc/87/86/98/571878698.db2.gz HROBHPTZDNZBGT-UHFFFAOYSA-N 1 1 158.245 -0.185 10 30 ABEEMO C[C@@]([NH3+])(C#N)CCSCC(N)=O 300756850 571880737 /nfs/dbraw/zinc/88/07/37/571880737.db2.gz KHXNNERMLAXJDZ-ZETCQYMHSA-N 1 1 187.268 -0.164 10 30 ABEEMO CO[C@@H]1CC[N@@H+](CC[C@H](N)C#N)C1 300042124 571885638 /nfs/dbraw/zinc/88/56/38/571885638.db2.gz NGRLGECEEHWCKG-DTWKUNHWSA-N 1 1 183.255 -0.052 10 30 ABEEMO C#CCNC(=O)[C@H](C)[N@@H+](C)CCCO 300759229 571885024 /nfs/dbraw/zinc/88/50/24/571885024.db2.gz AHLNSWGSXRWFNG-VIFPVBQESA-N 1 1 198.266 -0.562 10 30 ABEEMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CCCO 300759227 571885707 /nfs/dbraw/zinc/88/57/07/571885707.db2.gz AHLNSWGSXRWFNG-SECBINFHSA-N 1 1 198.266 -0.562 10 30 ABEEMO CO[C@H]1CC[N@@H+](CC[C@H](N)C#N)C1 300042125 571887120 /nfs/dbraw/zinc/88/71/20/571887120.db2.gz NGRLGECEEHWCKG-IUCAKERBSA-N 1 1 183.255 -0.052 10 30 ABEEMO C[N@H+]1C[C@@H](S)C[C@H]1C(N)=O 39065507 571888410 /nfs/dbraw/zinc/88/84/10/571888410.db2.gz UXYMJUCKJACHCM-WHFBIAKZSA-N 1 1 160.242 -0.526 10 30 ABEEMO Cc1ncc(/C=[NH+]\N)c(N)n1 39090872 571888420 /nfs/dbraw/zinc/88/84/20/571888420.db2.gz BACPNHZJEKZDBO-KMKOMSMNSA-N 1 1 151.173 -0.340 10 30 ABEEMO C[C@H](C#N)CN1CC[NH+](CCO)CC1 31945873 571890204 /nfs/dbraw/zinc/89/02/04/571890204.db2.gz ZCYXGZDDNRWDGH-SNVBAGLBSA-N 1 1 197.282 -0.244 10 30 ABEEMO C[N@@H+](CC=O)CCOCCO 301051948 571898372 /nfs/dbraw/zinc/89/83/72/571898372.db2.gz VDUCGRAOYPBHHI-UHFFFAOYSA-N 1 1 161.201 -0.874 10 30 ABEEMO C[N@H+](CC=O)CCOCCO 301051948 571898376 /nfs/dbraw/zinc/89/83/76/571898376.db2.gz VDUCGRAOYPBHHI-UHFFFAOYSA-N 1 1 161.201 -0.874 10 30 ABEEMO C#CCC[NH2+][C@](C)(CN)COC 125219637 571905385 /nfs/dbraw/zinc/90/53/85/571905385.db2.gz CREZCLBTYPQWHX-SECBINFHSA-N 1 1 170.256 -0.037 10 30 ABEEMO N#C[C@H]1CCNCCC[NH2+]CCCN1 39185612 571906752 /nfs/dbraw/zinc/90/67/52/571906752.db2.gz ORXKMOHRPZPQCI-SNVBAGLBSA-N 1 1 196.298 -0.169 10 30 ABEEMO N#C[C@@H]1CCNCCC[NH2+]CCCN1 39185611 571907397 /nfs/dbraw/zinc/90/73/97/571907397.db2.gz ORXKMOHRPZPQCI-JTQLQIEISA-N 1 1 196.298 -0.169 10 30 ABEEMO C#CCC[NH2+][C@@]1(CN)CCOC1 125204510 571907844 /nfs/dbraw/zinc/90/78/44/571907844.db2.gz HFRPNMFBRDSEIA-SECBINFHSA-N 1 1 168.240 -0.283 10 30 ABEEMO CNC(=O)[C@H](C)C[N@@H+](C)CC=O 234374281 571908070 /nfs/dbraw/zinc/90/80/70/571908070.db2.gz HOSPYIGCXLBOTQ-SSDOTTSWSA-N 1 1 172.228 -0.501 10 30 ABEEMO CNC(=O)[C@H](C)C[N@@H+](C)CCC=O 234374497 571908746 /nfs/dbraw/zinc/90/87/46/571908746.db2.gz YUKMLXDDURVYMA-MRVPVSSYSA-N 1 1 186.255 -0.111 10 30 ABEEMO C[N@@H+](CCCO)CC/C(N)=N/O 300774889 571919482 /nfs/dbraw/zinc/91/94/82/571919482.db2.gz RZPBYUCIASXKFD-UHFFFAOYSA-N 1 1 175.232 -0.563 10 30 ABEEMO COC(=O)[C@H]1C[C@@H](S)C[NH2+]1 196158550 571930512 /nfs/dbraw/zinc/93/05/12/571930512.db2.gz LDAXEFKQVFCZJY-RFZPGFLSSA-N 1 1 161.226 -0.180 10 30 ABEEMO C#CCNC(=O)C[N@@H+](C)CCCO 300801109 571935129 /nfs/dbraw/zinc/93/51/29/571935129.db2.gz JDKUCEVZDNCKJV-UHFFFAOYSA-N 1 1 184.239 -0.950 10 30 ABEEMO [NH3+]CCN1CCN(CCS)CC1 39120723 571938475 /nfs/dbraw/zinc/93/84/75/571938475.db2.gz IPPAQMZOYADCJE-UHFFFAOYSA-N 1 1 189.328 -0.508 10 30 ABEEMO C[C@H]([NH2+]C[C@@H](O)C(F)F)/C(N)=N/O 235509364 571939012 /nfs/dbraw/zinc/93/90/12/571939012.db2.gz DFJUMOADFFBCTC-IUYQGCFVSA-N 1 1 197.185 -0.663 10 30 ABEEMO C=C(C)[C@@H](NN)[C@@H]1C[N@H+](C)CCO1 234305990 571947013 /nfs/dbraw/zinc/94/70/13/571947013.db2.gz BVQQLPGFSLRJNV-DTWKUNHWSA-N 1 1 185.271 -0.275 10 30 ABEEMO C=C(C)[C@@H](NN)[C@@H]1C[N@@H+](C)CCO1 234305990 571947015 /nfs/dbraw/zinc/94/70/15/571947015.db2.gz BVQQLPGFSLRJNV-DTWKUNHWSA-N 1 1 185.271 -0.275 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1C[N@@H+](C)CCO1 234306031 571949088 /nfs/dbraw/zinc/94/90/88/571949088.db2.gz TXXJDAAQWRJNMH-SFYZADRCSA-N 1 1 171.244 -0.665 10 30 ABEEMO COCCOCCCN/C(N)=[NH+]/O 234775099 571949048 /nfs/dbraw/zinc/94/90/48/571949048.db2.gz RBPJOIFEDKWZRP-UHFFFAOYSA-N 1 1 191.231 -0.667 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1C[N@H+](C)CCO1 234306031 571949085 /nfs/dbraw/zinc/94/90/85/571949085.db2.gz TXXJDAAQWRJNMH-SFYZADRCSA-N 1 1 171.244 -0.665 10 30 ABEEMO C#CC[C@H](NN)[C@@H]1C[N@H+](C)CCO1 234305746 571949552 /nfs/dbraw/zinc/94/95/52/571949552.db2.gz WYNIIBDUHOCJAU-IUCAKERBSA-N 1 1 183.255 -0.828 10 30 ABEEMO C#CC[C@H](NN)[C@@H]1C[N@@H+](C)CCO1 234305746 571949557 /nfs/dbraw/zinc/94/95/57/571949557.db2.gz WYNIIBDUHOCJAU-IUCAKERBSA-N 1 1 183.255 -0.828 10 30 ABEEMO C[C@@H]1OC[C@@H](O)[C@H](C[N+](C)=O)O1 687757719 571954960 /nfs/dbraw/zinc/95/49/60/571954960.db2.gz YCQYFVLAVPVZII-LALXWHESSA-N 1 1 175.184 -0.680 10 30 ABEEMO CO[C@H]1C[N@H+](CCC=O)C[C@H]1OC 234786784 571957977 /nfs/dbraw/zinc/95/79/77/571957977.db2.gz AWTYYWSWQLOQMD-DTORHVGOSA-N 1 1 187.239 -0.079 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)c1cnnn1CC 300817708 571959233 /nfs/dbraw/zinc/95/92/33/571959233.db2.gz GRAHOAFDTXUZAT-ZETCQYMHSA-N 1 1 192.222 -0.169 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)c1cnnn1CC 300817699 571960310 /nfs/dbraw/zinc/96/03/10/571960310.db2.gz GRAHOAFDTXUZAT-SSDOTTSWSA-N 1 1 192.222 -0.169 10 30 ABEEMO COC(=O)C=CNC(=O)C[N+](C)=O 687761511 571962517 /nfs/dbraw/zinc/96/25/17/571962517.db2.gz MRQVURISEZSVOS-PRKJJMSOSA-N 1 1 186.167 -1.000 10 30 ABEEMO COC(=O)C=CNC(=O)C[N+](C)=O 687761513 571961902 /nfs/dbraw/zinc/96/19/02/571961902.db2.gz MRQVURISEZSVOS-YSXYLNKBSA-N 1 1 186.167 -1.000 10 30 ABEEMO COC(=O)C=CNC(=O)C[N+](C)=O 687761510 571962270 /nfs/dbraw/zinc/96/22/70/571962270.db2.gz MRQVURISEZSVOS-BEHOXYOFSA-N 1 1 186.167 -1.000 10 30 ABEEMO COC(=O)C=CNC(=O)C[N+](C)=O 687761512 571962790 /nfs/dbraw/zinc/96/27/90/571962790.db2.gz MRQVURISEZSVOS-XBURUKCPSA-N 1 1 186.167 -1.000 10 30 ABEEMO C#CCC(=O)N1CC[NH+](C)CC1 234323981 571964358 /nfs/dbraw/zinc/96/43/58/571964358.db2.gz OWBGJVGWCGHNFI-UHFFFAOYSA-N 1 1 166.224 -0.216 10 30 ABEEMO CO[C@H]1CC[N@@H+](CC/C(N)=N/O)C1 234796403 571964604 /nfs/dbraw/zinc/96/46/04/571964604.db2.gz KLQQAKKYDYERFV-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO CO[C@H]1CC[N@@H+](CC[C@@H](N)C#N)C1 234803570 571966199 /nfs/dbraw/zinc/96/61/99/571966199.db2.gz NGRLGECEEHWCKG-BDAKNGLRSA-N 1 1 183.255 -0.052 10 30 ABEEMO C=C(C)[C@H](NN)[C@H]1C[N@H+](C)CCN1C 234331787 571967646 /nfs/dbraw/zinc/96/76/46/571967646.db2.gz HWIZHDDMZFUHDT-ZJUUUORDSA-N 1 1 198.314 -0.360 10 30 ABEEMO C[C@@H]1OC[C@H](O)[C@@H](C[N+](C)=O)O1 687762828 571967316 /nfs/dbraw/zinc/96/73/16/571967316.db2.gz YCQYFVLAVPVZII-RSMDGXKRSA-N 1 1 175.184 -0.680 10 30 ABEEMO C#C[C@H](C[C@H]1CN(C)CC[N@H+]1C)NN 234331315 571967456 /nfs/dbraw/zinc/96/74/56/571967456.db2.gz WRLFWTSIGWIZSB-ZJUUUORDSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@H](C[C@H]1C[N@H+](C)CCN1C)NN 234331315 571967463 /nfs/dbraw/zinc/96/74/63/571967463.db2.gz WRLFWTSIGWIZSB-ZJUUUORDSA-N 1 1 196.298 -0.913 10 30 ABEEMO C[C@@H]1OC[C@H](O)[C@@H](C[N+](C)=O)O1 687762829 571967537 /nfs/dbraw/zinc/96/75/37/571967537.db2.gz YCQYFVLAVPVZII-ZTGYQKSJSA-N 1 1 175.184 -0.680 10 30 ABEEMO C[N+](=O)C[C@@H]1OC(C)(C)O[C@H]1CO 687762908 571968677 /nfs/dbraw/zinc/96/86/77/571968677.db2.gz LEAPHNKYGMPEOG-IHJFUUPQSA-N 1 1 189.211 -0.290 10 30 ABEEMO C=C[C@H](NN)[C@H]1C[N@H+](C)CCCN1C 234328082 571968704 /nfs/dbraw/zinc/96/87/04/571968704.db2.gz DCJKFKUETDJCRT-VHSXEESVSA-N 1 1 198.314 -0.360 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@H+](C)CCN1C 234332252 571968848 /nfs/dbraw/zinc/96/88/48/571968848.db2.gz KCBJISAFPIYHDX-RKDXNWHRSA-N 1 1 184.287 -0.750 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1C[N@H+](C)CCCN1C 234329279 571968963 /nfs/dbraw/zinc/96/89/63/571968963.db2.gz DCJKFKUETDJCRT-ZJUUUORDSA-N 1 1 198.314 -0.360 10 30 ABEEMO C[N+](=O)C[C@@H]1OC(C)(C)O[C@H]1CO 687762909 571969220 /nfs/dbraw/zinc/96/92/20/571969220.db2.gz LEAPHNKYGMPEOG-IKLXMSNFSA-N 1 1 189.211 -0.290 10 30 ABEEMO C=C[C@@H](NN)[C@H]1C[N@H+](C)CCCN1C 234328488 571969353 /nfs/dbraw/zinc/96/93/53/571969353.db2.gz DCJKFKUETDJCRT-NXEZZACHSA-N 1 1 198.314 -0.360 10 30 ABEEMO C=C[C@H](NN)[C@H]1C[N@H+](C)CCN1C 234331819 571969466 /nfs/dbraw/zinc/96/94/66/571969466.db2.gz KCBJISAFPIYHDX-DTWKUNHWSA-N 1 1 184.287 -0.750 10 30 ABEEMO C=C(C)[C@@H](NN)[C@H]1C[N@H+](C)CCN1C 234332220 571969870 /nfs/dbraw/zinc/96/98/70/571969870.db2.gz HWIZHDDMZFUHDT-NXEZZACHSA-N 1 1 198.314 -0.360 10 30 ABEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)CCCO 300828760 571970538 /nfs/dbraw/zinc/97/05/38/571970538.db2.gz OEGKBFQTNYPUES-ZETCQYMHSA-N 1 1 189.259 -0.174 10 30 ABEEMO C#C[C@H](C[C@@H]1CN(C)CC[N@H+]1C)NN 234333725 571971572 /nfs/dbraw/zinc/97/15/72/571971572.db2.gz WRLFWTSIGWIZSB-NXEZZACHSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@H](C[C@@H]1C[N@@H+](C)CCN1C)NN 234333725 571971574 /nfs/dbraw/zinc/97/15/74/571971574.db2.gz WRLFWTSIGWIZSB-NXEZZACHSA-N 1 1 196.298 -0.913 10 30 ABEEMO C#C[C@H](C[C@@H]1C[N@H+](C)CCN1C)NN 234333725 571971575 /nfs/dbraw/zinc/97/15/75/571971575.db2.gz WRLFWTSIGWIZSB-NXEZZACHSA-N 1 1 196.298 -0.913 10 30 ABEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)CCCO 300828757 571971928 /nfs/dbraw/zinc/97/19/28/571971928.db2.gz OEGKBFQTNYPUES-SSDOTTSWSA-N 1 1 189.259 -0.174 10 30 ABEEMO CO[C@@H]1CC[N@@H+](CC/C(N)=N/O)C1 234824426 571972326 /nfs/dbraw/zinc/97/23/26/571972326.db2.gz KLQQAKKYDYERFV-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO COC[C@H](CO)[NH2+][C@@H](C)CC#N 234820398 571973291 /nfs/dbraw/zinc/97/32/91/571973291.db2.gz SGBVIZWHJFFZCF-YUMQZZPRSA-N 1 1 172.228 -0.115 10 30 ABEEMO COC[C@H](CO)[NH2+][C@H](C)CC#N 234836257 571974352 /nfs/dbraw/zinc/97/43/52/571974352.db2.gz SGBVIZWHJFFZCF-SFYZADRCSA-N 1 1 172.228 -0.115 10 30 ABEEMO CO[C@H]1C[N@H+](C[C@H]2CO2)C[C@H]1OC 234853235 571977048 /nfs/dbraw/zinc/97/70/48/571977048.db2.gz ULGGUZAXOHASBK-XHNCKOQMSA-N 1 1 187.239 -0.269 10 30 ABEEMO C[C@@H](C[N@@H+](C)CCCO)/C(N)=N/O 300854097 571986612 /nfs/dbraw/zinc/98/66/12/571986612.db2.gz TZQKFKYUHFIANS-ZETCQYMHSA-N 1 1 189.259 -0.317 10 30 ABEEMO COC[C@@H](CO)[NH2+][C@H](C)CC#N 234897216 571987021 /nfs/dbraw/zinc/98/70/21/571987021.db2.gz SGBVIZWHJFFZCF-HTQZYQBOSA-N 1 1 172.228 -0.115 10 30 ABEEMO COC[C@@H](CO)[NH2+][C@@H](C)CC#N 234888019 571987117 /nfs/dbraw/zinc/98/71/17/571987117.db2.gz SGBVIZWHJFFZCF-JGVFFNPUSA-N 1 1 172.228 -0.115 10 30 ABEEMO C[C@H](C[N@@H+](C)CCCO)/C(N)=N/O 300854096 571988264 /nfs/dbraw/zinc/98/82/64/571988264.db2.gz TZQKFKYUHFIANS-SSDOTTSWSA-N 1 1 189.259 -0.317 10 30 ABEEMO C[NH+]1CCN(NCCC#N)CC1 41620089 571989513 /nfs/dbraw/zinc/98/95/13/571989513.db2.gz IOOGWNUAHDMGER-UHFFFAOYSA-N 1 1 168.244 -0.348 10 30 ABEEMO C1=C(/C=N\C2CNC[NH2+]C2)COCC1 687768948 571989531 /nfs/dbraw/zinc/98/95/31/571989531.db2.gz LTHOSGJJSCMSDX-PQMHYQBVSA-N 1 1 195.266 -0.077 10 30 ABEEMO C#C[C@@H]1C[C@@H]1[C@H]1C[NH2+]CN1 687769873 571991220 /nfs/dbraw/zinc/99/12/20/571991220.db2.gz IVEDERKQRTZVDT-GJMOJQLCSA-N 1 1 136.198 -0.225 10 30 ABEEMO C#C[C@@H]1C[C@H]1[C@@H]1C[NH2+]CN1 687769874 571991171 /nfs/dbraw/zinc/99/11/71/571991171.db2.gz IVEDERKQRTZVDT-PRJMDXOYSA-N 1 1 136.198 -0.225 10 30 ABEEMO C#C[C@@H]1C[C@@H]1[C@@H]1C[NH2+]CN1 687769872 571991650 /nfs/dbraw/zinc/99/16/50/571991650.db2.gz IVEDERKQRTZVDT-CSMHCCOUSA-N 1 1 136.198 -0.225 10 30 ABEEMO C#C[C@@H]1C[C@H]1[C@H]1C[NH2+]CN1 687769871 571991770 /nfs/dbraw/zinc/99/17/70/571991770.db2.gz IVEDERKQRTZVDT-BWZBUEFSSA-N 1 1 136.198 -0.225 10 30 ABEEMO CNC(=O)[C@@H]1C[C@H](S)C[N@H+]1C 39116224 571996245 /nfs/dbraw/zinc/99/62/45/571996245.db2.gz GWKDDULOUSDJAV-WDSKDSINSA-N 1 1 174.269 -0.265 10 30 ABEEMO C[N@@H+](CCCO)CCC/C(N)=N/O 300870886 571998290 /nfs/dbraw/zinc/99/82/90/571998290.db2.gz XGJGRRAOWRRZKF-UHFFFAOYSA-N 1 1 189.259 -0.173 10 30 ABEEMO CC#CC[N@H+]1CC[C@@H](O)[C@@H](O)C1 687697261 572001895 /nfs/dbraw/zinc/00/18/95/572001895.db2.gz CHDAQQIJZZTGAS-BDAKNGLRSA-N 1 1 169.224 -0.563 10 30 ABEEMO C#CC[C@H](NN)[C@H]1C[N@H+](C)CCO1 234349197 572002315 /nfs/dbraw/zinc/00/23/15/572002315.db2.gz WYNIIBDUHOCJAU-DTWKUNHWSA-N 1 1 183.255 -0.828 10 30 ABEEMO C#CC[C@H](NN)[C@H]1C[N@@H+](C)CCO1 234349197 572002318 /nfs/dbraw/zinc/00/23/18/572002318.db2.gz WYNIIBDUHOCJAU-DTWKUNHWSA-N 1 1 183.255 -0.828 10 30 ABEEMO [NH3+][C@H](CS)C(=O)O[C@@H]1CCOC1 82454358 572020406 /nfs/dbraw/zinc/02/04/06/572020406.db2.gz NBHGNOODDXBSEM-PHDIDXHHSA-N 1 1 191.252 -0.424 10 30 ABEEMO [NH3+][C@@H](CS)C(=O)O[C@@H]1CCOC1 82454361 572020626 /nfs/dbraw/zinc/02/06/26/572020626.db2.gz NBHGNOODDXBSEM-RITPCOANSA-N 1 1 191.252 -0.424 10 30 ABEEMO [NH3+][C@H](CS)C(=O)O[C@H]1CCOC1 82454359 572021759 /nfs/dbraw/zinc/02/17/59/572021759.db2.gz NBHGNOODDXBSEM-NTSWFWBYSA-N 1 1 191.252 -0.424 10 30 ABEEMO N/C(CC[N@H+]1CCC[C@H](O)C1)=N/O 42468590 572021957 /nfs/dbraw/zinc/02/19/57/572021957.db2.gz PFOGKNQBLKSTEG-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO [NH3+][C@@H](CS)C(=O)O[C@H]1CCOC1 82454363 572022463 /nfs/dbraw/zinc/02/24/63/572022463.db2.gz NBHGNOODDXBSEM-WDSKDSINSA-N 1 1 191.252 -0.424 10 30 ABEEMO C=CC[N@H+]1CC[C@@H](C)NC(=O)[C@H]1CO 219685597 572025757 /nfs/dbraw/zinc/02/57/57/572025757.db2.gz JVMZGFHOKYQVJT-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](C)NC(=O)[C@H]1CO 219685597 572025759 /nfs/dbraw/zinc/02/57/59/572025759.db2.gz JVMZGFHOKYQVJT-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](C)CNC(=O)[C@H]1CO 219684692 572026013 /nfs/dbraw/zinc/02/60/13/572026013.db2.gz YJBUGLGTAUYQTL-DTWKUNHWSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@H+]1C[C@@H](C)CNC(=O)[C@H]1CO 219684692 572026015 /nfs/dbraw/zinc/02/60/15/572026015.db2.gz YJBUGLGTAUYQTL-DTWKUNHWSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@H+]1CC[C@H](C)NC(=O)[C@H]1CO 219685663 572026949 /nfs/dbraw/zinc/02/69/49/572026949.db2.gz JVMZGFHOKYQVJT-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1CC[C@H](C)NC(=O)[C@H]1CO 219685663 572026951 /nfs/dbraw/zinc/02/69/51/572026951.db2.gz JVMZGFHOKYQVJT-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@H+]1[C@@H](CO)C(=O)NCC[C@H]1C 219683213 572027375 /nfs/dbraw/zinc/02/73/75/572027375.db2.gz SQPNGFMEICWVAM-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1[C@@H](CO)C(=O)NCC[C@H]1C 219683213 572027376 /nfs/dbraw/zinc/02/73/76/572027376.db2.gz SQPNGFMEICWVAM-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1C[C@H](C)CNC(=O)[C@@H]1CO 219684486 572027761 /nfs/dbraw/zinc/02/77/61/572027761.db2.gz YJBUGLGTAUYQTL-BDAKNGLRSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@H+]1C[C@H](C)CNC(=O)[C@@H]1CO 219684486 572027765 /nfs/dbraw/zinc/02/77/65/572027765.db2.gz YJBUGLGTAUYQTL-BDAKNGLRSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](C)CNC(=O)[C@@H]1CO 219684566 572028907 /nfs/dbraw/zinc/02/89/07/572028907.db2.gz YJBUGLGTAUYQTL-IUCAKERBSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CC[N@H+]1C[C@@H](C)CNC(=O)[C@@H]1CO 219684566 572028909 /nfs/dbraw/zinc/02/89/09/572028909.db2.gz YJBUGLGTAUYQTL-IUCAKERBSA-N 1 1 198.266 -0.399 10 30 ABEEMO [NH3+][C@@H](CS)c1nc(CCO)no1 687701000 572032902 /nfs/dbraw/zinc/03/29/02/572032902.db2.gz AVSBEYXNQVDFBX-BYPYZUCNSA-N 1 1 189.240 -0.466 10 30 ABEEMO [NH3+][C@H](CS)c1nc(CCO)no1 687701017 572033049 /nfs/dbraw/zinc/03/30/49/572033049.db2.gz AVSBEYXNQVDFBX-SCSAIBSYSA-N 1 1 189.240 -0.466 10 30 ABEEMO CN1CCO[C@H](C[NH2+]CCC#N)C1 82470955 572034107 /nfs/dbraw/zinc/03/41/07/572034107.db2.gz LZRMORIXJLSGIR-SECBINFHSA-N 1 1 183.255 -0.180 10 30 ABEEMO C[N@@H+]1CCO[C@H](CNCCC#N)C1 82470955 572034110 /nfs/dbraw/zinc/03/41/10/572034110.db2.gz LZRMORIXJLSGIR-SECBINFHSA-N 1 1 183.255 -0.180 10 30 ABEEMO C[N@H+]1CCO[C@H](CNCCC#N)C1 82470955 572034111 /nfs/dbraw/zinc/03/41/11/572034111.db2.gz LZRMORIXJLSGIR-SECBINFHSA-N 1 1 183.255 -0.180 10 30 ABEEMO Nc1noc([C@@H]([NH3+])CS)n1 687701041 572034435 /nfs/dbraw/zinc/03/44/35/572034435.db2.gz BAUFRXYCXVLOBI-REOHCLBHSA-N 1 1 160.202 -0.419 10 30 ABEEMO Nc1noc([C@H]([NH3+])CS)n1 687701054 572034592 /nfs/dbraw/zinc/03/45/92/572034592.db2.gz BAUFRXYCXVLOBI-UWTATZPHSA-N 1 1 160.202 -0.419 10 30 ABEEMO CN1CCO[C@@H](C[NH2+]CCC#N)C1 82470956 572036828 /nfs/dbraw/zinc/03/68/28/572036828.db2.gz LZRMORIXJLSGIR-VIFPVBQESA-N 1 1 183.255 -0.180 10 30 ABEEMO C[N@@H+]1CCO[C@@H](CNCCC#N)C1 82470956 572036832 /nfs/dbraw/zinc/03/68/32/572036832.db2.gz LZRMORIXJLSGIR-VIFPVBQESA-N 1 1 183.255 -0.180 10 30 ABEEMO C[N@H+]1CCO[C@@H](CNCCC#N)C1 82470956 572036836 /nfs/dbraw/zinc/03/68/36/572036836.db2.gz LZRMORIXJLSGIR-VIFPVBQESA-N 1 1 183.255 -0.180 10 30 ABEEMO C#CC[NH2+]CCN1CCN(C)[C@H](C)C1 82485196 572037491 /nfs/dbraw/zinc/03/74/91/572037491.db2.gz HOSNNPFQMBQGCL-LLVKDONJSA-N 1 1 195.310 -0.155 10 30 ABEEMO C[NH+](C)CNC(N)=S 33841237 572037895 /nfs/dbraw/zinc/03/78/95/572037895.db2.gz JMDKZMDNCCDJHH-UHFFFAOYSA-N 1 1 133.220 -0.250 10 30 ABEEMO C#CC[NH2+]CCN1CCN(C)[C@@H](C)C1 82485197 572037917 /nfs/dbraw/zinc/03/79/17/572037917.db2.gz HOSNNPFQMBQGCL-NSHDSACASA-N 1 1 195.310 -0.155 10 30 ABEEMO [NH3+][C@H](CS)c1ncno1 687701508 572039979 /nfs/dbraw/zinc/03/99/79/572039979.db2.gz RFZMNLJLDXHILH-GSVOUGTGSA-N 1 1 145.187 -0.001 10 30 ABEEMO [NH3+][C@@H](CS)c1ncno1 687701513 572040525 /nfs/dbraw/zinc/04/05/25/572040525.db2.gz RFZMNLJLDXHILH-VKHMYHEASA-N 1 1 145.187 -0.001 10 30 ABEEMO CC(=O)N1CCC[N@@H+](C[C@H]2CO2)CC1 42616362 572044681 /nfs/dbraw/zinc/04/46/81/572044681.db2.gz LHUZKKIUSXHUPN-JTQLQIEISA-N 1 1 198.266 -0.061 10 30 ABEEMO CC(=O)N1CCC[N@@H+](C[C@@H]2CO2)CC1 42616360 572045196 /nfs/dbraw/zinc/04/51/96/572045196.db2.gz LHUZKKIUSXHUPN-SNVBAGLBSA-N 1 1 198.266 -0.061 10 30 ABEEMO [NH3+]CCNCCS 33943370 572045396 /nfs/dbraw/zinc/04/53/96/572045396.db2.gz ISADKHQORCWQLD-UHFFFAOYSA-N 1 1 120.221 -0.536 10 30 ABEEMO CN(CCC[NH+](C)C)/C(N)=N/O 82544111 572048186 /nfs/dbraw/zinc/04/81/86/572048186.db2.gz QAVCGMDFTQPAKP-UHFFFAOYSA-N 1 1 174.248 -0.426 10 30 ABEEMO N/C(C[N@H+]1[C@H]2CC[C@@H]1CC(O)C2)=N\O 82597565 572059683 /nfs/dbraw/zinc/05/96/83/572059683.db2.gz WKKOZWNWMIYMJQ-DHBOJHSNSA-N 1 1 199.254 -0.280 10 30 ABEEMO N[C@H](CS)[C@@H]([NH3+])CS 34238203 572066265 /nfs/dbraw/zinc/06/62/65/572066265.db2.gz GSIRDVJGELFZCO-ZXZARUISSA-N 1 1 152.288 -0.499 10 30 ABEEMO COCC#CC[N@@H+]1CCOC[C@@H](O)C1 687821246 572073291 /nfs/dbraw/zinc/07/32/91/572073291.db2.gz HMELAKFQACCXAZ-JTQLQIEISA-N 1 1 199.250 -0.671 10 30 ABEEMO COCC#CC[N@H+]1CCOC[C@@H](O)C1 687821246 572073293 /nfs/dbraw/zinc/07/32/93/572073293.db2.gz HMELAKFQACCXAZ-JTQLQIEISA-N 1 1 199.250 -0.671 10 30 ABEEMO COCC#CC[N@@H+]1CCOC[C@H](O)C1 687821247 572074389 /nfs/dbraw/zinc/07/43/89/572074389.db2.gz HMELAKFQACCXAZ-SNVBAGLBSA-N 1 1 199.250 -0.671 10 30 ABEEMO COCC#CC[N@H+]1CCOC[C@H](O)C1 687821247 572074392 /nfs/dbraw/zinc/07/43/92/572074392.db2.gz HMELAKFQACCXAZ-SNVBAGLBSA-N 1 1 199.250 -0.671 10 30 ABEEMO C[N@H+]1CCN[C@@H](CC#N)C1 34411766 572078241 /nfs/dbraw/zinc/07/82/41/572078241.db2.gz SKEUXKQKGYPYGH-ZETCQYMHSA-N 1 1 139.202 -0.196 10 30 ABEEMO C[N@H+]1CCN[C@H](CC#N)C1 34411765 572080140 /nfs/dbraw/zinc/08/01/40/572080140.db2.gz SKEUXKQKGYPYGH-SSDOTTSWSA-N 1 1 139.202 -0.196 10 30 ABEEMO CN1CC[N@@H+](C)C[C@H]1CNCCC#N 82669118 572082831 /nfs/dbraw/zinc/08/28/31/572082831.db2.gz JECPFDDWJSCONA-SNVBAGLBSA-N 1 1 196.298 -0.265 10 30 ABEEMO CC(C)(C#N)C[NH2+]CCOCC(N)=O 405168354 572086815 /nfs/dbraw/zinc/08/68/15/572086815.db2.gz LCSMQUQFHYYOSD-UHFFFAOYSA-N 1 1 199.254 -0.372 10 30 ABEEMO C=CCNC(=O)[C@@H](C)[NH+]1CC(CO)C1 84989352 572087639 /nfs/dbraw/zinc/08/76/39/572087639.db2.gz ILVJSVBBIDRXNN-MRVPVSSYSA-N 1 1 198.266 -0.399 10 30 ABEEMO C=CCNC(=O)[C@H](C)[NH+]1CC(CO)C1 84989350 572088768 /nfs/dbraw/zinc/08/87/68/572088768.db2.gz ILVJSVBBIDRXNN-QMMMGPOBSA-N 1 1 198.266 -0.399 10 30 ABEEMO C#CCNC(=O)[C@@H](C)[NH+]1CC(CO)C1 84989211 572089062 /nfs/dbraw/zinc/08/90/62/572089062.db2.gz AWRABWRSUNOTOR-MRVPVSSYSA-N 1 1 196.250 -0.952 10 30 ABEEMO C#CCNC(=O)[C@H](C)[NH+]1CC(CO)C1 84989210 572089091 /nfs/dbraw/zinc/08/90/91/572089091.db2.gz AWRABWRSUNOTOR-QMMMGPOBSA-N 1 1 196.250 -0.952 10 30 ABEEMO Cn1c[nH+]c(/C(N)=N/[O-])c1N 17041968 572093729 /nfs/dbraw/zinc/09/37/29/572093729.db2.gz UWURDYHGMWPRJX-UHFFFAOYSA-N 1 1 155.161 -0.903 10 30 ABEEMO CC1(C)[NH2+][C@@H](C(=O)NO)CO1 238258558 572097074 /nfs/dbraw/zinc/09/70/74/572097074.db2.gz ZTLCGQYILXYRNQ-SCSAIBSYSA-N 1 1 160.173 -0.784 10 30 ABEEMO CC1(C)[NH2+][C@H](C(=O)NO)CO1 238259037 572098755 /nfs/dbraw/zinc/09/87/55/572098755.db2.gz ZTLCGQYILXYRNQ-BYPYZUCNSA-N 1 1 160.173 -0.784 10 30 ABEEMO Cc1n[nH]c2c1N(O)C(=O)[C@@H]([NH3+])C2 238495626 572105467 /nfs/dbraw/zinc/10/54/67/572105467.db2.gz NZHUPFBKQYKROH-BYPYZUCNSA-N 1 1 182.183 -0.676 10 30 ABEEMO Cc1n[nH]c2c1N(O)C(=O)[C@H]([NH3+])C2 238495605 572105572 /nfs/dbraw/zinc/10/55/72/572105572.db2.gz NZHUPFBKQYKROH-SCSAIBSYSA-N 1 1 182.183 -0.676 10 30 ABEEMO [NH3+][C@H](C(=O)NO)[C@@H](O)c1ccccc1 238621034 572114229 /nfs/dbraw/zinc/11/42/29/572114229.db2.gz UOACCUXHTFLILW-YUMQZZPRSA-N 1 1 196.206 -0.447 10 30 ABEEMO [NH3+][C@H](C(=O)NO)[C@H](O)c1ccccc1 238624958 572115080 /nfs/dbraw/zinc/11/50/80/572115080.db2.gz UOACCUXHTFLILW-JGVFFNPUSA-N 1 1 196.206 -0.447 10 30 ABEEMO [NH3+][C@@H](C(=O)NO)[C@@H](O)c1ccccc1 238607635 572117357 /nfs/dbraw/zinc/11/73/57/572117357.db2.gz UOACCUXHTFLILW-SFYZADRCSA-N 1 1 196.206 -0.447 10 30 ABEEMO [NH3+][C@@H](C(=O)NO)[C@H](O)c1ccccc1 238613450 572117590 /nfs/dbraw/zinc/11/75/90/572117590.db2.gz UOACCUXHTFLILW-HTQZYQBOSA-N 1 1 196.206 -0.447 10 30 ABEEMO C=CCNC[C@@H](O)C[NH3+] 71495216 572119621 /nfs/dbraw/zinc/11/96/21/572119621.db2.gz FSDZBUHSCAMRIB-LURJTMIESA-N 1 1 130.191 -0.918 10 30 ABEEMO C=CCNC[C@H](O)C[NH3+] 71495215 572119701 /nfs/dbraw/zinc/11/97/01/572119701.db2.gz FSDZBUHSCAMRIB-ZCFIWIBFSA-N 1 1 130.191 -0.918 10 30 ABEEMO COC(=O)[C@@H]([NH3+])CSCC#N 69567008 572119909 /nfs/dbraw/zinc/11/99/09/572119909.db2.gz IKJKHIRXMUFKRM-YFKPBYRVSA-N 1 1 174.225 -0.257 10 30 ABEEMO COC(=O)[C@H]([NH3+])CSCC#N 69567006 572119937 /nfs/dbraw/zinc/11/99/37/572119937.db2.gz IKJKHIRXMUFKRM-RXMQYKEDSA-N 1 1 174.225 -0.257 10 30 ABEEMO C[N@@H+](CC/C(N)=N/O)[C@@H]1CCOC1 69623042 572123885 /nfs/dbraw/zinc/12/38/85/572123885.db2.gz QNPDGARMYYDHFS-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO CC[N@H+](C/C(N)=N/O)[C@@H]1CCOC1 69623087 572122724 /nfs/dbraw/zinc/12/27/24/572122724.db2.gz VTCKXCRNFWKZKJ-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO CC[N@@H+](C/C(N)=N/O)[C@@H]1CCOC1 69623087 572122727 /nfs/dbraw/zinc/12/27/27/572122727.db2.gz VTCKXCRNFWKZKJ-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO CC[N@H+](C/C(N)=N/O)[C@H]1CCOC1 69623091 572124120 /nfs/dbraw/zinc/12/41/20/572124120.db2.gz VTCKXCRNFWKZKJ-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO CC[N@@H+](C/C(N)=N/O)[C@H]1CCOC1 69623091 572124127 /nfs/dbraw/zinc/12/41/27/572124127.db2.gz VTCKXCRNFWKZKJ-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[N@@H+](CC/C(N)=N/O)[C@H]1CCOC1 69623047 572124333 /nfs/dbraw/zinc/12/43/33/572124333.db2.gz QNPDGARMYYDHFS-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C#CCSC[C@H]([NH3+])C(=O)OC 69565431 572125628 /nfs/dbraw/zinc/12/56/28/572125628.db2.gz FITYGUSXGZJNNY-LURJTMIESA-N 1 1 173.237 -0.147 10 30 ABEEMO ON=C1CC[N@H+](CCn2cnnn2)C1 711791977 572126200 /nfs/dbraw/zinc/12/62/00/572126200.db2.gz FQKDAYGZORYBDA-UHFFFAOYSA-N 1 1 196.214 -0.791 10 30 ABEEMO ON=C1CC[N@@H+](CCn2cnnn2)C1 711791977 572126203 /nfs/dbraw/zinc/12/62/03/572126203.db2.gz FQKDAYGZORYBDA-UHFFFAOYSA-N 1 1 196.214 -0.791 10 30 ABEEMO C#CC(C)(C)[NH2+]C[C@H](O)CN(C)C 69681262 572134391 /nfs/dbraw/zinc/13/43/91/572134391.db2.gz LAHHMMFHOHEDAV-VIFPVBQESA-N 1 1 184.283 -0.090 10 30 ABEEMO C#CC(C)(C)[NH2+]C[C@@H](O)CN(C)C 69681266 572133061 /nfs/dbraw/zinc/13/30/61/572133061.db2.gz LAHHMMFHOHEDAV-SECBINFHSA-N 1 1 184.283 -0.090 10 30 ABEEMO COC[C@H](C)OC(=O)[C@H]([NH3+])CS 69735326 572138773 /nfs/dbraw/zinc/13/87/73/572138773.db2.gz RZDJISPTHAGICZ-NTSWFWBYSA-N 1 1 193.268 -0.178 10 30 ABEEMO COC[C@H](C)OC(=O)[C@@H]([NH3+])CS 69735328 572139254 /nfs/dbraw/zinc/13/92/54/572139254.db2.gz RZDJISPTHAGICZ-WDSKDSINSA-N 1 1 193.268 -0.178 10 30 ABEEMO COC[C@@H](C)OC(=O)[C@@H]([NH3+])CS 69735329 572140035 /nfs/dbraw/zinc/14/00/35/572140035.db2.gz RZDJISPTHAGICZ-RITPCOANSA-N 1 1 193.268 -0.178 10 30 ABEEMO COC[C@@H](C)OC(=O)[C@H]([NH3+])CS 69735327 572140062 /nfs/dbraw/zinc/14/00/62/572140062.db2.gz RZDJISPTHAGICZ-PHDIDXHHSA-N 1 1 193.268 -0.178 10 30 ABEEMO CC[C@H]1C[N@@H+](C)CCCN1C(N)=[NH+]N 234062534 572140251 /nfs/dbraw/zinc/14/02/51/572140251.db2.gz XJDVARIATOXAEV-QMMMGPOBSA-N 1 1 199.302 -0.409 10 30 ABEEMO C=C(C[N@@H+]1CC[C@H](C[NH3+])C1)C(=O)[O-] 69907918 572158779 /nfs/dbraw/zinc/15/87/79/572158779.db2.gz RWFDPZFWTBFLQA-MRVPVSSYSA-N 1 1 184.239 -0.092 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[NH2+]C[C@H](O)C(N)=O 300397944 572169655 /nfs/dbraw/zinc/16/96/55/572169655.db2.gz QSYSMZKPNPCCTD-FXQIFTODSA-N 1 1 197.238 -0.886 10 30 ABEEMO N#C[C@@H]1CCC[C@H]1[NH2+]C[C@H](O)C(N)=O 300397946 572170176 /nfs/dbraw/zinc/17/01/76/572170176.db2.gz QSYSMZKPNPCCTD-RNJXMRFFSA-N 1 1 197.238 -0.886 10 30 ABEEMO C[N@@H+](CCNC(N)N=N)C1CCCC1 82955909 572183518 /nfs/dbraw/zinc/18/35/18/572183518.db2.gz OYKPBHIQKFAQDZ-UHFFFAOYSA-N 1 1 199.302 -0.361 10 30 ABEEMO CCN(CC)C[C@@H](C)NC(N)=[NH+]N 82955696 572184653 /nfs/dbraw/zinc/18/46/53/572184653.db2.gz ONRKJBIVFCVTRF-SSDOTTSWSA-N 1 1 187.291 -0.505 10 30 ABEEMO CC(C)N(C)CCNC(N)=[NH+]N 82955808 572185095 /nfs/dbraw/zinc/18/50/95/572185095.db2.gz FKKUFMPWEDBJTH-UHFFFAOYSA-N 1 1 173.264 -0.895 10 30 ABEEMO NCC([NH3+])(CS)CS 35923532 572185669 /nfs/dbraw/zinc/18/56/69/572185669.db2.gz XXBOANCKBGUDKO-UHFFFAOYSA-N 1 1 152.288 -0.498 10 30 ABEEMO C#CC[NH2+]CCCN1CCN(C)CC1 70184596 572192642 /nfs/dbraw/zinc/19/26/42/572192642.db2.gz LMZHOFPAFRITOL-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+](C)CCO 43516092 572195870 /nfs/dbraw/zinc/19/58/70/572195870.db2.gz HYIHQDMTXROIDX-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+](C)CCO 43516092 572195872 /nfs/dbraw/zinc/19/58/72/572195872.db2.gz HYIHQDMTXROIDX-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO N/C(C[NH2+]Cc1ccncc1)=N\O 70202769 572195988 /nfs/dbraw/zinc/19/59/88/572195988.db2.gz VLJINSYOMYWOMF-UHFFFAOYSA-N 1 1 180.211 -0.082 10 30 ABEEMO C[N@H+]1CCCN(C/C(N)=N/O)CC1 20217617 572212223 /nfs/dbraw/zinc/21/22/23/572212223.db2.gz ZWKLNXIRPGCVDZ-UHFFFAOYSA-N 1 1 186.259 -0.630 10 30 ABEEMO C=C(C)CC[NH2+][C@@H](C[NH3+])CO 687796347 572218094 /nfs/dbraw/zinc/21/80/94/572218094.db2.gz KKYKKJMZPSZQEL-QMMMGPOBSA-N 1 1 158.245 -0.138 10 30 ABEEMO C=C(C)CCN[C@H](C[NH3+])CC(N)=O 687796412 572217935 /nfs/dbraw/zinc/21/79/35/572217935.db2.gz KSRTVHAIDBIADK-QMMMGPOBSA-N 1 1 185.271 -0.255 10 30 ABEEMO C=C(C)CC[NH2+][C@H](C[NH3+])CO 687796346 572218935 /nfs/dbraw/zinc/21/89/35/572218935.db2.gz KKYKKJMZPSZQEL-MRVPVSSYSA-N 1 1 158.245 -0.138 10 30 ABEEMO C=C(C)CCN[C@@H](C[NH3+])CC(N)=O 687796411 572219271 /nfs/dbraw/zinc/21/92/71/572219271.db2.gz KSRTVHAIDBIADK-MRVPVSSYSA-N 1 1 185.271 -0.255 10 30 ABEEMO C[C@H](C(N)=O)[NH+]1CCC(=NO)CC1 20421891 572219904 /nfs/dbraw/zinc/21/99/04/572219904.db2.gz VFEZNLJIMHQGAL-ZCFIWIBFSA-N 1 1 185.227 -0.214 10 30 ABEEMO CN(CCC#N)C(=O)C[N@H+](C)CCO 37855270 572221830 /nfs/dbraw/zinc/22/18/30/572221830.db2.gz SNNMNOZBHPVQOP-UHFFFAOYSA-N 1 1 199.254 -0.717 10 30 ABEEMO CN(CCC#N)C(=O)C[N@@H+](C)CCO 37855270 572221832 /nfs/dbraw/zinc/22/18/32/572221832.db2.gz SNNMNOZBHPVQOP-UHFFFAOYSA-N 1 1 199.254 -0.717 10 30 ABEEMO C#CC[N@H+](C)C[C@@H]1CN(C)CCO1 687797330 572224031 /nfs/dbraw/zinc/22/40/31/572224031.db2.gz MHDFUWLSPCQQMP-SNVBAGLBSA-N 1 1 182.267 -0.118 10 30 ABEEMO C#CC[N@H+](C)C[C@H]1CN(C)CCO1 687797329 572224051 /nfs/dbraw/zinc/22/40/51/572224051.db2.gz MHDFUWLSPCQQMP-JTQLQIEISA-N 1 1 182.267 -0.118 10 30 ABEEMO C=CCNC1=[NH+]C[C@]2(CCN(C)C2)N1 687797402 572225870 /nfs/dbraw/zinc/22/58/70/572225870.db2.gz BJGRNLQIRUZFBW-JTQLQIEISA-N 1 1 194.282 -0.205 10 30 ABEEMO C=CCNC1=[NH+]C[C@@]2(CCN(C)C2)N1 687797403 572226063 /nfs/dbraw/zinc/22/60/63/572226063.db2.gz BJGRNLQIRUZFBW-SNVBAGLBSA-N 1 1 194.282 -0.205 10 30 ABEEMO C[N@H+](CCC=O)CCOCCO 300990450 572227916 /nfs/dbraw/zinc/22/79/16/572227916.db2.gz FVMMDHBFLCQVKW-UHFFFAOYSA-N 1 1 175.228 -0.484 10 30 ABEEMO COCC[N@@H+](C)C[C@H](C)/C(N)=N\O 42459350 572235901 /nfs/dbraw/zinc/23/59/01/572235901.db2.gz KILWTYOMKFSELT-ZETCQYMHSA-N 1 1 189.259 -0.053 10 30 ABEEMO CC(C)[N@@H+](CCCO)C/C(N)=N/O 42507308 572235390 /nfs/dbraw/zinc/23/53/90/572235390.db2.gz WAYFMJFCWVGYDC-UHFFFAOYSA-N 1 1 189.259 -0.174 10 30 ABEEMO N/C(CC[N@@H+](CCO)C1CC1)=N/O 42479592 572236290 /nfs/dbraw/zinc/23/62/90/572236290.db2.gz YMZNJBLERUMNCS-UHFFFAOYSA-N 1 1 187.243 -0.420 10 30 ABEEMO CC[N@H+](CCO)[C@@H](C)/C(N)=N/O 43516093 572236980 /nfs/dbraw/zinc/23/69/80/572236980.db2.gz QVHDZEAVUVWPIM-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[N@@H+](CCO)[C@@H](C)/C(N)=N/O 43516093 572236982 /nfs/dbraw/zinc/23/69/82/572236982.db2.gz QVHDZEAVUVWPIM-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[C@@H](/C(N)=N/O)[N@@H+](CC)CCO 43539962 572237702 /nfs/dbraw/zinc/23/77/02/572237702.db2.gz UYQJNQRPMNOTEN-ZETCQYMHSA-N 1 1 189.259 -0.174 10 30 ABEEMO CCC[N@@H+](CCO)[C@H](C)/C(N)=N/O 43516176 572237714 /nfs/dbraw/zinc/23/77/14/572237714.db2.gz UEXDNAURDRZRJL-SSDOTTSWSA-N 1 1 189.259 -0.174 10 30 ABEEMO CC[C@H](/C(N)=N/O)[N@@H+](CC)CCO 43539963 572237731 /nfs/dbraw/zinc/23/77/31/572237731.db2.gz UYQJNQRPMNOTEN-SSDOTTSWSA-N 1 1 189.259 -0.174 10 30 ABEEMO CC[C@@H](/C(N)=N/O)[N@H+](C)CCO 43539952 572239256 /nfs/dbraw/zinc/23/92/56/572239256.db2.gz SHBFABNQLDSQGA-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[C@@H](/C(N)=N/O)[N@@H+](C)CCO 43539952 572239258 /nfs/dbraw/zinc/23/92/58/572239258.db2.gz SHBFABNQLDSQGA-LURJTMIESA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[C@H](/C(N)=N/O)[N@H+](C)CCO 43539953 572239431 /nfs/dbraw/zinc/23/94/31/572239431.db2.gz SHBFABNQLDSQGA-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[C@H](/C(N)=N/O)[N@@H+](C)CCO 43539953 572239433 /nfs/dbraw/zinc/23/94/33/572239433.db2.gz SHBFABNQLDSQGA-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[N@H+](CCO)[C@H](C)/C(N)=N/O 43516094 572239565 /nfs/dbraw/zinc/23/95/65/572239565.db2.gz QVHDZEAVUVWPIM-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO CC[N@@H+](CCO)[C@H](C)/C(N)=N/O 43516094 572239567 /nfs/dbraw/zinc/23/95/67/572239567.db2.gz QVHDZEAVUVWPIM-ZCFIWIBFSA-N 1 1 175.232 -0.565 10 30 ABEEMO CCC[N@@H+](CCO)[C@@H](C)/C(N)=N/O 43516175 572239592 /nfs/dbraw/zinc/23/95/92/572239592.db2.gz UEXDNAURDRZRJL-ZETCQYMHSA-N 1 1 189.259 -0.174 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+](CCO)C1CC1 43516301 572240786 /nfs/dbraw/zinc/24/07/86/572240786.db2.gz HRVQLKVXFCAOBD-ZCFIWIBFSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+](CCO)C1CC1 43516301 572240788 /nfs/dbraw/zinc/24/07/88/572240788.db2.gz HRVQLKVXFCAOBD-ZCFIWIBFSA-N 1 1 187.243 -0.422 10 30 ABEEMO CC(C)[N@@H+](CCO)[C@H](C)/C(N)=N/O 43516299 572241531 /nfs/dbraw/zinc/24/15/31/572241531.db2.gz QBSKIQVIKVPFRX-SSDOTTSWSA-N 1 1 189.259 -0.176 10 30 ABEEMO CC(C)[N@@H+](CCO)[C@@H](C)/C(N)=N/O 43516298 572241650 /nfs/dbraw/zinc/24/16/50/572241650.db2.gz QBSKIQVIKVPFRX-ZETCQYMHSA-N 1 1 189.259 -0.176 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+](CCO)C1CC1 43516300 572241917 /nfs/dbraw/zinc/24/19/17/572241917.db2.gz HRVQLKVXFCAOBD-LURJTMIESA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+](CCO)C1CC1 43516300 572241916 /nfs/dbraw/zinc/24/19/16/572241916.db2.gz HRVQLKVXFCAOBD-LURJTMIESA-N 1 1 187.243 -0.422 10 30 ABEEMO C#CCNC(=O)c1coc(C[NH2+]C)n1 43217211 572242017 /nfs/dbraw/zinc/24/20/17/572242017.db2.gz MAWJAAKXDGGINU-UHFFFAOYSA-N 1 1 193.206 -0.243 10 30 ABEEMO COCC[N@H+](C)[C@H](C)/C(N)=N/O 44427487 572242691 /nfs/dbraw/zinc/24/26/91/572242691.db2.gz GNRCUGNVSOLATL-ZCFIWIBFSA-N 1 1 175.232 -0.301 10 30 ABEEMO COCC[N@@H+](C)[C@H](C)/C(N)=N/O 44427487 572242692 /nfs/dbraw/zinc/24/26/92/572242692.db2.gz GNRCUGNVSOLATL-ZCFIWIBFSA-N 1 1 175.232 -0.301 10 30 ABEEMO COCC[N@H+](C)[C@@H](C)/C(N)=N/O 44427486 572244174 /nfs/dbraw/zinc/24/41/74/572244174.db2.gz GNRCUGNVSOLATL-LURJTMIESA-N 1 1 175.232 -0.301 10 30 ABEEMO COCC[N@@H+](C)[C@@H](C)/C(N)=N/O 44427486 572244175 /nfs/dbraw/zinc/24/41/75/572244175.db2.gz GNRCUGNVSOLATL-LURJTMIESA-N 1 1 175.232 -0.301 10 30 ABEEMO COCCC[N@H+](C)C/C(N)=N/O 45049559 572244442 /nfs/dbraw/zinc/24/44/42/572244442.db2.gz SNHAYKRRSTUNSF-UHFFFAOYSA-N 1 1 175.232 -0.299 10 30 ABEEMO COCCC[N@@H+](C)C/C(N)=N/O 45049559 572244446 /nfs/dbraw/zinc/24/44/46/572244446.db2.gz SNHAYKRRSTUNSF-UHFFFAOYSA-N 1 1 175.232 -0.299 10 30 ABEEMO C[N@H+](C/C(N)=N/O)C[C@H]1CCOC1 45049699 572245740 /nfs/dbraw/zinc/24/57/40/572245740.db2.gz JKXYHMQQRQCHAE-SSDOTTSWSA-N 1 1 187.243 -0.299 10 30 ABEEMO C[N@H+](C/C(N)=N/O)C[C@@H]1CCOC1 45049697 572245801 /nfs/dbraw/zinc/24/58/01/572245801.db2.gz JKXYHMQQRQCHAE-ZETCQYMHSA-N 1 1 187.243 -0.299 10 30 ABEEMO C[N@@H+](CC(=O)N1CCCC1)C[C@@H]1CO1 45951807 572246923 /nfs/dbraw/zinc/24/69/23/572246923.db2.gz VPPHKNCNKDORIX-SECBINFHSA-N 1 1 198.266 -0.061 10 30 ABEEMO C[N@H+](CC(=O)N1CCCC1)C[C@@H]1CO1 45951807 572246925 /nfs/dbraw/zinc/24/69/25/572246925.db2.gz VPPHKNCNKDORIX-SECBINFHSA-N 1 1 198.266 -0.061 10 30 ABEEMO C[N@@H+](CC(=O)N1CCCC1)C[C@H]1CO1 45951810 572248106 /nfs/dbraw/zinc/24/81/06/572248106.db2.gz VPPHKNCNKDORIX-VIFPVBQESA-N 1 1 198.266 -0.061 10 30 ABEEMO C[N@H+](CC(=O)N1CCCC1)C[C@H]1CO1 45951810 572248109 /nfs/dbraw/zinc/24/81/09/572248109.db2.gz VPPHKNCNKDORIX-VIFPVBQESA-N 1 1 198.266 -0.061 10 30 ABEEMO C#CCC(=O)[C@H]1C[N@H+]2CCCN1CC2 307005541 572330544 /nfs/dbraw/zinc/33/05/44/572330544.db2.gz KHHKWMHACQBNTK-SNVBAGLBSA-N 1 1 192.262 -0.031 10 30 ABEEMO C#CCC(=O)[C@H]1C[N@@H+]2CCCN1CC2 307005541 572330551 /nfs/dbraw/zinc/33/05/51/572330551.db2.gz KHHKWMHACQBNTK-SNVBAGLBSA-N 1 1 192.262 -0.031 10 30 ABEEMO C#C[C@@H](C[NH2+]CCO)NCCCC 238205152 572333727 /nfs/dbraw/zinc/33/37/27/572333727.db2.gz DFUBTSRIVYQBJB-JTQLQIEISA-N 1 1 184.283 -0.040 10 30 ABEEMO C#CCC[NH+]1CCN(C(N)=O)CC1 307183075 572338449 /nfs/dbraw/zinc/33/84/49/572338449.db2.gz OXOREOMAHPDLDP-UHFFFAOYSA-N 1 1 181.239 -0.294 10 30 ABEEMO C#C[C@@H](C[NH2+]CCO)NCCC 238216590 572344910 /nfs/dbraw/zinc/34/49/10/572344910.db2.gz YZRHSGJOQNIOCA-VIFPVBQESA-N 1 1 170.256 -0.430 10 30 ABEEMO C[C@@H](O)C[N@H+](C)C/C(N)=N/O 60392830 572348277 /nfs/dbraw/zinc/34/82/77/572348277.db2.gz AXCDTWBNNVYXLP-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@@H](O)C[N@@H+](C)C/C(N)=N/O 60392830 572348282 /nfs/dbraw/zinc/34/82/82/572348282.db2.gz AXCDTWBNNVYXLP-RXMQYKEDSA-N 1 1 161.205 -0.955 10 30 ABEEMO C#CCN(C)C(=O)[C@H]1[NH2+]CCO[C@@H]1C 307189598 572348290 /nfs/dbraw/zinc/34/82/90/572348290.db2.gz VAXGVOWVVDHATI-BDAKNGLRSA-N 1 1 196.250 -0.545 10 30 ABEEMO O[C@@H]1CC[N@@H+](CCOCCS)C1 87051690 572348487 /nfs/dbraw/zinc/34/84/87/572348487.db2.gz KHIBKGMWLGUPCG-MRVPVSSYSA-N 1 1 191.296 -0.001 10 30 ABEEMO C[C@H](O)C[N@H+](C)C/C(N)=N/O 60392829 572348573 /nfs/dbraw/zinc/34/85/73/572348573.db2.gz AXCDTWBNNVYXLP-YFKPBYRVSA-N 1 1 161.205 -0.955 10 30 ABEEMO C[C@H](O)C[N@@H+](C)C/C(N)=N/O 60392829 572348576 /nfs/dbraw/zinc/34/85/76/572348576.db2.gz AXCDTWBNNVYXLP-YFKPBYRVSA-N 1 1 161.205 -0.955 10 30 ABEEMO C#CCONC(=O)C1(C[NH3+])CC1 307986838 572349463 /nfs/dbraw/zinc/34/94/63/572349463.db2.gz RMPAPHVQFJBNPL-UHFFFAOYSA-N 1 1 168.196 -0.594 10 30 ABEEMO O[C@H]1CC[N@@H+](CCOCCS)C1 87051694 572349904 /nfs/dbraw/zinc/34/99/04/572349904.db2.gz KHIBKGMWLGUPCG-QMMMGPOBSA-N 1 1 191.296 -0.001 10 30 ABEEMO N#CCC[NH2+]CCN1CCNC1=O 238644018 572352571 /nfs/dbraw/zinc/35/25/71/572352571.db2.gz FNAOQJVYZICVME-UHFFFAOYSA-N 1 1 182.227 -0.485 10 30 ABEEMO C=CC[C@@H]([NH3+])c1nnc([C@H](O)CO)o1 238649267 572355833 /nfs/dbraw/zinc/35/58/33/572355833.db2.gz RPVZEXXFBILDLS-PHDIDXHHSA-N 1 1 199.210 -0.329 10 30 ABEEMO C=CC[C@@H]([NH3+])c1nnc([C@@H](O)CO)o1 238649250 572355865 /nfs/dbraw/zinc/35/58/65/572355865.db2.gz RPVZEXXFBILDLS-RITPCOANSA-N 1 1 199.210 -0.329 10 30 ABEEMO C[N@@H+](CCO)CCOCCS 87059333 572356561 /nfs/dbraw/zinc/35/65/61/572356561.db2.gz YMFNFAQMPUSLSS-UHFFFAOYSA-N 1 1 179.285 -0.143 10 30 ABEEMO C=C[C@H](C)[N@@H+](C)CC(N)=O 307155858 572357252 /nfs/dbraw/zinc/35/72/52/572357252.db2.gz FJMGXEFCASRATG-LURJTMIESA-N 1 1 142.202 -0.022 10 30 ABEEMO COC[C@H](O)C[N@@H+](C)CCS 87075792 572357457 /nfs/dbraw/zinc/35/74/57/572357457.db2.gz SDFLJIZFGGAOFA-SSDOTTSWSA-N 1 1 179.285 -0.145 10 30 ABEEMO C#CCN(C)C(=O)[C@@H]1[NH2+]CCO[C@H]1C 307189599 572357800 /nfs/dbraw/zinc/35/78/00/572357800.db2.gz VAXGVOWVVDHATI-DTWKUNHWSA-N 1 1 196.250 -0.545 10 30 ABEEMO C#CCC[N@@H+]1CCC[C@@](O)(CO)C1 307153111 572357826 /nfs/dbraw/zinc/35/78/26/572357826.db2.gz BPQYXTJTDZBEIN-JTQLQIEISA-N 1 1 183.251 -0.171 10 30 ABEEMO C#CCNC[C@H]1C[N@@H+]2CCCN1CC2 307163237 572357891 /nfs/dbraw/zinc/35/78/91/572357891.db2.gz ZDGRNXJBUVFQBG-NSHDSACASA-N 1 1 193.294 -0.401 10 30 ABEEMO COC[C@@H](O)C[N@@H+](C)CCS 87075790 572358509 /nfs/dbraw/zinc/35/85/09/572358509.db2.gz SDFLJIZFGGAOFA-ZETCQYMHSA-N 1 1 179.285 -0.145 10 30 ABEEMO C=CC[N@H+](C)C(CO)CO 307189698 572359724 /nfs/dbraw/zinc/35/97/24/572359724.db2.gz YNQOCROUAZQJNP-UHFFFAOYSA-N 1 1 145.202 -0.543 10 30 ABEEMO CC[N@@H+](C)CCC(=O)NCC#N 307993209 572366714 /nfs/dbraw/zinc/36/67/14/572366714.db2.gz VAGNCMAKCAQURP-UHFFFAOYSA-N 1 1 169.228 -0.032 10 30 ABEEMO C=CC[N@H+](C)C[C@@H](N)C(=O)OC 307995161 572372002 /nfs/dbraw/zinc/37/20/02/572372002.db2.gz BAMCSAJAGIDDMM-SSDOTTSWSA-N 1 1 172.228 -0.396 10 30 ABEEMO C=CC[N@H+](C)C[C@H](N)C(=O)OC 307995162 572372533 /nfs/dbraw/zinc/37/25/33/572372533.db2.gz BAMCSAJAGIDDMM-ZETCQYMHSA-N 1 1 172.228 -0.396 10 30 ABEEMO C[C@@H](C#N)C[NH2+]C(CO)CO 83695493 572379169 /nfs/dbraw/zinc/37/91/69/572379169.db2.gz WNTLFFVLZKQCDE-LURJTMIESA-N 1 1 158.201 -0.911 10 30 ABEEMO C[C@H](CC#N)[NH2+]C(CO)CO 83694664 572379788 /nfs/dbraw/zinc/37/97/88/572379788.db2.gz QBUAKCAWWGDOSW-ZCFIWIBFSA-N 1 1 158.201 -0.769 10 30 ABEEMO N#C[C@@H]1CCC[C@H]1[NH2+]C(CO)CO 83695171 572381584 /nfs/dbraw/zinc/38/15/84/572381584.db2.gz SGVVZSDQMYXCPP-IONNQARKSA-N 1 1 184.239 -0.379 10 30 ABEEMO N#C[C@H]1CCC[C@@H]1[NH2+]C(CO)CO 83695174 572380707 /nfs/dbraw/zinc/38/07/07/572380707.db2.gz SGVVZSDQMYXCPP-APPZFPTMSA-N 1 1 184.239 -0.379 10 30 ABEEMO N#C[C@H]1CCC[C@H]1[NH2+]C(CO)CO 83695170 572380781 /nfs/dbraw/zinc/38/07/81/572380781.db2.gz SGVVZSDQMYXCPP-VXNVDRBHSA-N 1 1 184.239 -0.379 10 30 ABEEMO CC[C@H](CC#N)[NH2+]C(CO)CO 83695005 572380856 /nfs/dbraw/zinc/38/08/56/572380856.db2.gz XETJFZKZAZLOEV-SSDOTTSWSA-N 1 1 172.228 -0.379 10 30 ABEEMO N#C[C@@H]1CCC[C@@H]1[NH2+]C(CO)CO 83695177 572381094 /nfs/dbraw/zinc/38/10/94/572381094.db2.gz SGVVZSDQMYXCPP-CBAPKCEASA-N 1 1 184.239 -0.379 10 30 ABEEMO CC[C@@H](CC#N)[NH2+]C(CO)CO 83695003 572381429 /nfs/dbraw/zinc/38/14/29/572381429.db2.gz XETJFZKZAZLOEV-ZETCQYMHSA-N 1 1 172.228 -0.379 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C(CO)CO 83694661 572382968 /nfs/dbraw/zinc/38/29/68/572382968.db2.gz QBUAKCAWWGDOSW-LURJTMIESA-N 1 1 158.201 -0.769 10 30 ABEEMO C#CC[N@H+](CC)C[C@@H](O)COC 308001547 572383046 /nfs/dbraw/zinc/38/30/46/572383046.db2.gz ZVUFIZBNXVUVHQ-SECBINFHSA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CC[N@H+](CC)C[C@H](O)COC 308001548 572383165 /nfs/dbraw/zinc/38/31/65/572383165.db2.gz ZVUFIZBNXVUVHQ-VIFPVBQESA-N 1 1 171.240 -0.051 10 30 ABEEMO C#CC[NH2+][C@H](CN)[C@@H]1CCOC1 83759017 572386391 /nfs/dbraw/zinc/38/63/91/572386391.db2.gz CWYJUZWWNOGCQO-RKDXNWHRSA-N 1 1 168.240 -0.427 10 30 ABEEMO C#CC[NH2+][C@@H](CN)[C@H]1CCOC1 83759018 572386781 /nfs/dbraw/zinc/38/67/81/572386781.db2.gz CWYJUZWWNOGCQO-IUCAKERBSA-N 1 1 168.240 -0.427 10 30 ABEEMO CC/C=[NH+]/[C@H](CC)C(C(N)=O)C(N)=O 238226296 572388893 /nfs/dbraw/zinc/38/88/93/572388893.db2.gz XHKDTJUKSQVJCG-HDDZKMFUSA-N 1 1 199.254 -0.167 10 30 ABEEMO CC/C=[NH+]/[C@@H](CC)C(C(N)=O)C(N)=O 238226218 572388855 /nfs/dbraw/zinc/38/88/55/572388855.db2.gz XHKDTJUKSQVJCG-XDZJJNIASA-N 1 1 199.254 -0.167 10 30 ABEEMO N#CCCNC(=O)C[NH2+]C1COC1 87195434 572389757 /nfs/dbraw/zinc/38/97/57/572389757.db2.gz NKJCYUHALVYHBQ-UHFFFAOYSA-N 1 1 183.211 -0.995 10 30 ABEEMO C#CCNC(=O)[C@H](C)[NH2+]C1COC1 87195592 572390209 /nfs/dbraw/zinc/39/02/09/572390209.db2.gz JUILRMAHZCEWHK-ZETCQYMHSA-N 1 1 182.223 -0.887 10 30 ABEEMO C#CCNC(=O)[C@@H](C)[NH2+]C1COC1 87195593 572393270 /nfs/dbraw/zinc/39/32/70/572393270.db2.gz JUILRMAHZCEWHK-SSDOTTSWSA-N 1 1 182.223 -0.887 10 30 ABEEMO C=CCNC(=O)[C@H](C)[NH2+]C1COC1 87195297 572393682 /nfs/dbraw/zinc/39/36/82/572393682.db2.gz CLRPUFRYKARXGG-ZETCQYMHSA-N 1 1 184.239 -0.335 10 30 ABEEMO C#CC[NH2+][C@@H](CN)C1CCOCC1 83758826 572394535 /nfs/dbraw/zinc/39/45/35/572394535.db2.gz SXNWPIQGQMEMHL-JTQLQIEISA-N 1 1 182.267 -0.037 10 30 ABEEMO C=CCNC(=O)[C@@H](C)[NH2+]C1COC1 87195298 572394022 /nfs/dbraw/zinc/39/40/22/572394022.db2.gz CLRPUFRYKARXGG-SSDOTTSWSA-N 1 1 184.239 -0.335 10 30 ABEEMO C#C[C@H](C)[N@H+](C)C[C@@H](O)COC 308007871 572394332 /nfs/dbraw/zinc/39/43/32/572394332.db2.gz IXAJRSRCIZVSFD-DTWKUNHWSA-N 1 1 171.240 -0.053 10 30 ABEEMO C#C[C@@H](C)[N@H+](C)C[C@@H](O)COC 308007874 572394372 /nfs/dbraw/zinc/39/43/72/572394372.db2.gz IXAJRSRCIZVSFD-RKDXNWHRSA-N 1 1 171.240 -0.053 10 30 ABEEMO C#CC[NH2+][C@@H](CN)[C@H]1CCCOC1 83758879 572395910 /nfs/dbraw/zinc/39/59/10/572395910.db2.gz AUNCLKYKKCXFLI-UWVGGRQHSA-N 1 1 182.267 -0.037 10 30 ABEEMO C=C[C@H](O)[C@H]1C[N@H+](C)CCO1 307217515 572398155 /nfs/dbraw/zinc/39/81/55/572398155.db2.gz FYCQXETUUZWXSN-JGVFFNPUSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@H](O)[C@H]1C[N@@H+](C)CCO1 307217515 572398158 /nfs/dbraw/zinc/39/81/58/572398158.db2.gz FYCQXETUUZWXSN-JGVFFNPUSA-N 1 1 157.213 -0.136 10 30 ABEEMO CC[N@@H+]1CCC[C@@H]1CN/C(N)=N/O 52833283 572398390 /nfs/dbraw/zinc/39/83/90/572398390.db2.gz SEEUSNKTNNGGGD-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@H+]1CCC[C@@H]1CN/C(N)=N/O 52833283 572398396 /nfs/dbraw/zinc/39/83/96/572398396.db2.gz SEEUSNKTNNGGGD-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO C#CCC[N@@H+]1CCC[C@](O)(CO)C1 307153112 572398476 /nfs/dbraw/zinc/39/84/76/572398476.db2.gz BPQYXTJTDZBEIN-SNVBAGLBSA-N 1 1 183.251 -0.171 10 30 ABEEMO CC[N@@H+]1CCC[C@H]1CN/C(N)=N/O 52833284 572398769 /nfs/dbraw/zinc/39/87/69/572398769.db2.gz SEEUSNKTNNGGGD-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO CC[N@H+]1CCC[C@H]1CN/C(N)=N/O 52833284 572398774 /nfs/dbraw/zinc/39/87/74/572398774.db2.gz SEEUSNKTNNGGGD-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[NH+](C)CCCN/C(N)=N/O 52833281 572399370 /nfs/dbraw/zinc/39/93/70/572399370.db2.gz AJHSDAPYXAFPCK-UHFFFAOYSA-N 1 1 160.221 -0.768 10 30 ABEEMO CCC[NH+]1CCN(/C(N)=N/O)CC1 52833316 572400286 /nfs/dbraw/zinc/40/02/86/572400286.db2.gz CLCDUJRJHCOFEA-UHFFFAOYSA-N 1 1 186.259 -0.282 10 30 ABEEMO C[C@@H](C[NH+]1CCCC1)N/C(N)=N/O 52834522 572402349 /nfs/dbraw/zinc/40/23/49/572402349.db2.gz LRHBJYJEQLYCPS-ZETCQYMHSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[C@H](C[NH+]1CCCC1)N/C(N)=N/O 52834524 572402403 /nfs/dbraw/zinc/40/24/03/572402403.db2.gz LRHBJYJEQLYCPS-SSDOTTSWSA-N 1 1 186.259 -0.236 10 30 ABEEMO C[NH+](C)C(C)(C)CN/C(N)=N/O 52834736 572402443 /nfs/dbraw/zinc/40/24/43/572402443.db2.gz IUZKZEJGUPBMMU-UHFFFAOYSA-N 1 1 174.248 -0.380 10 30 ABEEMO C#CCC[N@@H+]1CCOC[C@@H](O)C1 307229301 572402446 /nfs/dbraw/zinc/40/24/46/572402446.db2.gz LXFZOWUKZXHMBC-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO N/C(=N\O)NCC[NH+]1CCCCC1 52834233 572402461 /nfs/dbraw/zinc/40/24/61/572402461.db2.gz HCJIVRRYCPJJQE-UHFFFAOYSA-N 1 1 186.259 -0.234 10 30 ABEEMO C#CC[N@H+]1C[C@@H]2OCCN(C)[C@@H]2C1 307205498 572403873 /nfs/dbraw/zinc/40/38/73/572403873.db2.gz JPYHAKLHZHUDJX-ZJUUUORDSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CC[N@@H+]1C[C@@H]2OCCN(C)[C@@H]2C1 307205498 572403876 /nfs/dbraw/zinc/40/38/76/572403876.db2.gz JPYHAKLHZHUDJX-ZJUUUORDSA-N 1 1 180.251 -0.366 10 30 ABEEMO C=C(C[NH3+])CN1C[C@@H](C)[C@@H](O)C1 307245946 572406020 /nfs/dbraw/zinc/40/60/20/572406020.db2.gz WWYCPOCGJIKQIW-BDAKNGLRSA-N 1 1 170.256 -0.186 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@H+](C)CCO1 307217521 572414688 /nfs/dbraw/zinc/41/46/88/572414688.db2.gz FYCQXETUUZWXSN-YUMQZZPRSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@@H+](C)CCO1 307217521 572414689 /nfs/dbraw/zinc/41/46/89/572414689.db2.gz FYCQXETUUZWXSN-YUMQZZPRSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@H+](C)CCO1 307217517 572414796 /nfs/dbraw/zinc/41/47/96/572414796.db2.gz FYCQXETUUZWXSN-SFYZADRCSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@@H+](C)CCO1 307217517 572414798 /nfs/dbraw/zinc/41/47/98/572414798.db2.gz FYCQXETUUZWXSN-SFYZADRCSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)[C@@H]1CN(C)CC[N@H+]1C 307220824 572418138 /nfs/dbraw/zinc/41/81/38/572418138.db2.gz IFUVMGOYVIKRHY-DTWKUNHWSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@@H+](C)CCN1C 307220824 572418140 /nfs/dbraw/zinc/41/81/40/572418140.db2.gz IFUVMGOYVIKRHY-DTWKUNHWSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C(C[NH3+])CN1C[C@H](C)[C@H](O)C1 307245947 572417795 /nfs/dbraw/zinc/41/77/95/572417795.db2.gz WWYCPOCGJIKQIW-DTWKUNHWSA-N 1 1 170.256 -0.186 10 30 ABEEMO C=C[C@H](O)[C@@H]1CN(C)CC[N@H+]1C 307220828 572417933 /nfs/dbraw/zinc/41/79/33/572417933.db2.gz IFUVMGOYVIKRHY-IUCAKERBSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@@H+](C)CCN1C 307220828 572417938 /nfs/dbraw/zinc/41/79/38/572417938.db2.gz IFUVMGOYVIKRHY-IUCAKERBSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@H+](C)CCN1C 307220828 572417942 /nfs/dbraw/zinc/41/79/42/572417942.db2.gz IFUVMGOYVIKRHY-IUCAKERBSA-N 1 1 170.256 -0.221 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@H+](C)CCN1C 307220824 572418146 /nfs/dbraw/zinc/41/81/46/572418146.db2.gz IFUVMGOYVIKRHY-DTWKUNHWSA-N 1 1 170.256 -0.221 10 30 ABEEMO C#CC[N@H+]1C[C@@H]2OCCN(C)[C@H]2C1 307205497 572420677 /nfs/dbraw/zinc/42/06/77/572420677.db2.gz JPYHAKLHZHUDJX-UWVGGRQHSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CC[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1 307205497 572420680 /nfs/dbraw/zinc/42/06/80/572420680.db2.gz JPYHAKLHZHUDJX-UWVGGRQHSA-N 1 1 180.251 -0.366 10 30 ABEEMO C#CC[N@@H+]1C[C@H](C)[C@H](O)C1 307211043 572423384 /nfs/dbraw/zinc/42/33/84/572423384.db2.gz SCCJCVJRKPHSHB-JGVFFNPUSA-N 1 1 139.198 -0.068 10 30 ABEEMO C=C[C@@H](O)[C@H]1C[N@H+](C)CCO1 307217511 572426529 /nfs/dbraw/zinc/42/65/29/572426529.db2.gz FYCQXETUUZWXSN-HTQZYQBOSA-N 1 1 157.213 -0.136 10 30 ABEEMO C=C[C@@H](O)[C@H]1C[N@@H+](C)CCO1 307217511 572426532 /nfs/dbraw/zinc/42/65/32/572426532.db2.gz FYCQXETUUZWXSN-HTQZYQBOSA-N 1 1 157.213 -0.136 10 30 ABEEMO C#CC[N@@H+]1C[C@@H](C)[C@@H](O)C1 307211044 572427298 /nfs/dbraw/zinc/42/72/98/572427298.db2.gz SCCJCVJRKPHSHB-SFYZADRCSA-N 1 1 139.198 -0.068 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 307262822 572427376 /nfs/dbraw/zinc/42/73/76/572427376.db2.gz TZLTUTIZYGAVHB-SFYZADRCSA-N 1 1 157.213 -0.400 10 30 ABEEMO C=CCNC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 307202096 572427401 /nfs/dbraw/zinc/42/74/01/572427401.db2.gz DKLVDZFMGCEMJI-HTQZYQBOSA-N 1 1 184.239 -0.335 10 30 ABEEMO C=CCNC(=O)[C@@H]1[NH2+]CCO[C@H]1C 307202098 572428828 /nfs/dbraw/zinc/42/88/28/572428828.db2.gz DKLVDZFMGCEMJI-JGVFFNPUSA-N 1 1 184.239 -0.335 10 30 ABEEMO C=C(C[NH3+])CN1C[C@@H](O)[C@H](C)C1 307245949 572429852 /nfs/dbraw/zinc/42/98/52/572429852.db2.gz WWYCPOCGJIKQIW-RKDXNWHRSA-N 1 1 170.256 -0.186 10 30 ABEEMO CC(C)(C#N)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 687828231 572435438 /nfs/dbraw/zinc/43/54/38/572435438.db2.gz GZTKVZZDJQZTLL-DTORHVGOSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC(C)(C#N)C[N@@H+]1C[C@@H](O)C[C@@H](O)C1 687828231 572435432 /nfs/dbraw/zinc/43/54/32/572435432.db2.gz GZTKVZZDJQZTLL-DTORHVGOSA-N 1 1 198.266 -0.036 10 30 ABEEMO CC#CC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 307340047 572436629 /nfs/dbraw/zinc/43/66/29/572436629.db2.gz SQDJNFQBTVNBEX-IUCAKERBSA-N 1 1 169.224 -0.705 10 30 ABEEMO C=CCC[C@@]([NH3+])(CO)C(=O)OC 238799828 572436875 /nfs/dbraw/zinc/43/68/75/572436875.db2.gz HRJYANXOCWYCHF-MRVPVSSYSA-N 1 1 173.212 -0.185 10 30 ABEEMO N#CCCCNC(=O)[C@@H]1COCC[NH2+]1 83873520 572437940 /nfs/dbraw/zinc/43/79/40/572437940.db2.gz UAVZASIYBDZQEL-QMMMGPOBSA-N 1 1 197.238 -0.605 10 30 ABEEMO CN(CCC#N)C(=O)[C@@H]1COCC[NH2+]1 83872199 572438717 /nfs/dbraw/zinc/43/87/17/572438717.db2.gz FVHMECGVNZRIKG-QMMMGPOBSA-N 1 1 197.238 -0.653 10 30 ABEEMO CN(CCC#N)C(=O)[C@H]1COCC[NH2+]1 83872201 572439528 /nfs/dbraw/zinc/43/95/28/572439528.db2.gz FVHMECGVNZRIKG-MRVPVSSYSA-N 1 1 197.238 -0.653 10 30 ABEEMO N#CCCCNC(=O)[C@H]1COCC[NH2+]1 83873518 572440503 /nfs/dbraw/zinc/44/05/03/572440503.db2.gz UAVZASIYBDZQEL-MRVPVSSYSA-N 1 1 197.238 -0.605 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]([NH3+])C1 300941735 572443092 /nfs/dbraw/zinc/44/30/92/572443092.db2.gz DPRSCEGSDKIZPB-RNFRBKRXSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]([NH3+])C1 300941735 572443095 /nfs/dbraw/zinc/44/30/95/572443095.db2.gz DPRSCEGSDKIZPB-RNFRBKRXSA-N 1 1 170.212 -0.341 10 30 ABEEMO CC#CC[N@H+]1C[C@@H](O)[C@H](CO)C1 307340046 572444149 /nfs/dbraw/zinc/44/41/49/572444149.db2.gz SQDJNFQBTVNBEX-DTWKUNHWSA-N 1 1 169.224 -0.705 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](N)C1 300941732 572450771 /nfs/dbraw/zinc/45/07/71/572450771.db2.gz DPRSCEGSDKIZPB-NKWVEPMBSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](N)C1 300941732 572450776 /nfs/dbraw/zinc/45/07/76/572450776.db2.gz DPRSCEGSDKIZPB-NKWVEPMBSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H]([NH3+])C1 300941732 572450780 /nfs/dbraw/zinc/45/07/80/572450780.db2.gz DPRSCEGSDKIZPB-NKWVEPMBSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H]([NH3+])C1 300941732 572450783 /nfs/dbraw/zinc/45/07/83/572450783.db2.gz DPRSCEGSDKIZPB-NKWVEPMBSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=CCOCC[NH2+]CCN 307300184 572454422 /nfs/dbraw/zinc/45/44/22/572454422.db2.gz SFIDEFMLJHWBAG-UHFFFAOYSA-N 1 1 144.218 -0.263 10 30 ABEEMO CC#CCNC(=O)[C@H]1[NH2+]CCO[C@@H]1C 307391234 572461762 /nfs/dbraw/zinc/46/17/62/572461762.db2.gz VOTCEKUTHVHAEC-BDAKNGLRSA-N 1 1 196.250 -0.497 10 30 ABEEMO CC#CCNC(=O)[C@@H]1[NH2+]CCO[C@@H]1C 307391237 572461050 /nfs/dbraw/zinc/46/10/50/572461050.db2.gz VOTCEKUTHVHAEC-RKDXNWHRSA-N 1 1 196.250 -0.497 10 30 ABEEMO C#C[C@H](C[NH2+]CCO)NCCC 238254516 572462419 /nfs/dbraw/zinc/46/24/19/572462419.db2.gz YZRHSGJOQNIOCA-SECBINFHSA-N 1 1 170.256 -0.430 10 30 ABEEMO N/C(CC[N@H+]1CCCOCC1)=N\O 61918890 572464144 /nfs/dbraw/zinc/46/41/44/572464144.db2.gz BNIZJCZXIPSQQW-UHFFFAOYSA-N 1 1 187.243 -0.155 10 30 ABEEMO N#Cc1c(N)n[nH]c1N1CC[C@H]([NH3+])C1 227318312 572465210 /nfs/dbraw/zinc/46/52/10/572465210.db2.gz VOKMYHCOJLVINO-YFKPBYRVSA-N 1 1 192.226 -0.599 10 30 ABEEMO C=CC[N@H+]1CC[C@@H](O)[C@H]1C(N)=O 307349340 572465249 /nfs/dbraw/zinc/46/52/49/572465249.db2.gz FQYQOEWTHNPFBZ-RQJHMYQMSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](O)[C@H]1C(N)=O 307349340 572465255 /nfs/dbraw/zinc/46/52/55/572465255.db2.gz FQYQOEWTHNPFBZ-RQJHMYQMSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@H](O)C[C@H]1C(N)=O 307330202 572467796 /nfs/dbraw/zinc/46/77/96/572467796.db2.gz NBHGSCIFTXHIRZ-RNJXMRFFSA-N 1 1 184.239 -0.519 10 30 ABEEMO C#C[C@H](CC)[NH2+]C1CS(=O)(=O)C1 307385829 572469439 /nfs/dbraw/zinc/46/94/39/572469439.db2.gz KVRZQOPKJRFJCF-SSDOTTSWSA-N 1 1 187.264 -0.215 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H]([NH3+])C1 300941728 572470167 /nfs/dbraw/zinc/47/01/67/572470167.db2.gz DPRSCEGSDKIZPB-BQBZGAKWSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@H]([NH3+])C1 300941728 572470169 /nfs/dbraw/zinc/47/01/69/572470169.db2.gz DPRSCEGSDKIZPB-BQBZGAKWSA-N 1 1 170.212 -0.341 10 30 ABEEMO C[N@H+](CCN/C(N)=N/O)C1CC1 62013224 572470346 /nfs/dbraw/zinc/47/03/46/572470346.db2.gz VJOHGMYDYMVZNK-UHFFFAOYSA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@@H+](CCN/C(N)=N/O)C1CC1 62013224 572470353 /nfs/dbraw/zinc/47/03/53/572470353.db2.gz VJOHGMYDYMVZNK-UHFFFAOYSA-N 1 1 172.232 -0.626 10 30 ABEEMO C[N@@H+](CC[C@H]1CO1)C(CO)CO 308038430 572470935 /nfs/dbraw/zinc/47/09/35/572470935.db2.gz LXYDNHNAIGLIQT-QMMMGPOBSA-N 1 1 175.228 -0.940 10 30 ABEEMO COc1ccc(CN/C(N)=[NH+]/O)cn1 62072803 572475026 /nfs/dbraw/zinc/47/50/26/572475026.db2.gz WZZNZAWBRGLWJV-UHFFFAOYSA-N 1 1 196.210 -0.116 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@@H](O)C[C@@H]1C(N)=O 307330200 572471458 /nfs/dbraw/zinc/47/14/58/572471458.db2.gz NBHGSCIFTXHIRZ-BIIVOSGPSA-N 1 1 184.239 -0.519 10 30 ABEEMO C#C[C@@H](CC)[NH2+]C1CS(=O)(=O)C1 307385830 572472178 /nfs/dbraw/zinc/47/21/78/572472178.db2.gz KVRZQOPKJRFJCF-ZETCQYMHSA-N 1 1 187.264 -0.215 10 30 ABEEMO COc1cc(CN/C(N)=[NH+]/O)ccn1 62072801 572473063 /nfs/dbraw/zinc/47/30/63/572473063.db2.gz BLOMTZJQJVVONS-UHFFFAOYSA-N 1 1 196.210 -0.116 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H]([NH3+])C1 300941738 572480111 /nfs/dbraw/zinc/48/01/11/572480111.db2.gz DPRSCEGSDKIZPB-RQJHMYQMSA-N 1 1 170.212 -0.341 10 30 ABEEMO C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]([NH3+])C1 300941738 572480113 /nfs/dbraw/zinc/48/01/13/572480113.db2.gz DPRSCEGSDKIZPB-RQJHMYQMSA-N 1 1 170.212 -0.341 10 30 ABEEMO C[C@H](C#N)C(=O)N[C@@H]1CC[N@@H+](C)C1 44824907 572481877 /nfs/dbraw/zinc/48/18/77/572481877.db2.gz AFPFODRYZYRWGQ-HTQZYQBOSA-N 1 1 181.239 -0.034 10 30 ABEEMO CC#CCNC(=O)[C@@H]1[NH2+]CCO[C@H]1C 307391235 572482440 /nfs/dbraw/zinc/48/24/40/572482440.db2.gz VOTCEKUTHVHAEC-DTWKUNHWSA-N 1 1 196.250 -0.497 10 30 ABEEMO C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](C)C1 44824909 572482606 /nfs/dbraw/zinc/48/26/06/572482606.db2.gz AFPFODRYZYRWGQ-SFYZADRCSA-N 1 1 181.239 -0.034 10 30 ABEEMO CC#CCNC(=O)[C@H]1[NH2+]CCO[C@H]1C 307391236 572485403 /nfs/dbraw/zinc/48/54/03/572485403.db2.gz VOTCEKUTHVHAEC-IUCAKERBSA-N 1 1 196.250 -0.497 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)c1nnc(C)n1C 307393132 572486559 /nfs/dbraw/zinc/48/65/59/572486559.db2.gz LRUKKAOHTDSWPP-SSDOTTSWSA-N 1 1 192.222 -0.343 10 30 ABEEMO CN(Cc1nccn1C)/C(N)=[NH+]/O 62330925 572493436 /nfs/dbraw/zinc/49/34/36/572493436.db2.gz VMTDPRIWMWTTOI-UHFFFAOYSA-N 1 1 183.215 -0.444 10 30 ABEEMO CN(C)C(=O)C[N@H+](C)CCC=O 62540540 572500992 /nfs/dbraw/zinc/50/09/92/572500992.db2.gz FWLXTKQLZSVSJI-UHFFFAOYSA-N 1 1 172.228 -0.405 10 30 ABEEMO CN(C)C(=O)C[N@@H+](C)CCC=O 62540540 572500997 /nfs/dbraw/zinc/50/09/97/572500997.db2.gz FWLXTKQLZSVSJI-UHFFFAOYSA-N 1 1 172.228 -0.405 10 30 ABEEMO O=CCC[NH+]1CCN(CCO)CC1 62540280 572501778 /nfs/dbraw/zinc/50/17/78/572501778.db2.gz SVNISGHKXRHRMH-UHFFFAOYSA-N 1 1 186.255 -0.815 10 30 ABEEMO CC[N@@H+](CCO)CCC=O 62540659 572501857 /nfs/dbraw/zinc/50/18/57/572501857.db2.gz FPCPEJRBSVBTAB-UHFFFAOYSA-N 1 1 145.202 -0.110 10 30 ABEEMO C[C@H](O)C[N@@H+](C)CCC=O 62541922 572502250 /nfs/dbraw/zinc/50/22/50/572502250.db2.gz ZHJBHIMXEXUYAG-ZETCQYMHSA-N 1 1 145.202 -0.112 10 30 ABEEMO CNC(=O)C[N@H+](C)CCC=O 62540551 572502455 /nfs/dbraw/zinc/50/24/55/572502455.db2.gz MHBQNWXVKCNHFI-UHFFFAOYSA-N 1 1 158.201 -0.747 10 30 ABEEMO CNC(=O)C[N@@H+](C)CCC=O 62540551 572502458 /nfs/dbraw/zinc/50/24/58/572502458.db2.gz MHBQNWXVKCNHFI-UHFFFAOYSA-N 1 1 158.201 -0.747 10 30 ABEEMO C[C@@H](O)C[N@@H+](C)CCC=O 62541924 572502581 /nfs/dbraw/zinc/50/25/81/572502581.db2.gz ZHJBHIMXEXUYAG-SSDOTTSWSA-N 1 1 145.202 -0.112 10 30 ABEEMO C#C[C@@H](Cn1cc[nH+]c1C)NN 307435985 572503326 /nfs/dbraw/zinc/50/33/26/572503326.db2.gz OTMZQXQPAMNUKR-QMMMGPOBSA-N 1 1 164.212 -0.343 10 30 ABEEMO CC[N@H+](CCC=O)CC(=O)N(C)C 62541164 572503516 /nfs/dbraw/zinc/50/35/16/572503516.db2.gz ZIXYOPISIVUWQO-UHFFFAOYSA-N 1 1 186.255 -0.015 10 30 ABEEMO CC[N@@H+](CCC=O)CC(=O)N(C)C 62541164 572503519 /nfs/dbraw/zinc/50/35/19/572503519.db2.gz ZIXYOPISIVUWQO-UHFFFAOYSA-N 1 1 186.255 -0.015 10 30 ABEEMO C[N@@H+](CCO)CCC=O 62540663 572503648 /nfs/dbraw/zinc/50/36/48/572503648.db2.gz JNAQTVFIGWTXLS-UHFFFAOYSA-N 1 1 131.175 -0.501 10 30 ABEEMO C#CCONC(=O)[C@]1(C)CC[NH2+]C1 307407627 572504319 /nfs/dbraw/zinc/50/43/19/572504319.db2.gz LPBZGQQIFYVBHN-SECBINFHSA-N 1 1 182.223 -0.333 10 30 ABEEMO C[C@H](C=NO)[N@@H+](C)CCO 714465365 572507471 /nfs/dbraw/zinc/50/74/71/572507471.db2.gz DMGVDFWDCZBXGN-ZCFIWIBFSA-N 1 1 146.190 -0.241 10 30 ABEEMO CC#CCNC[C@@H]1C[NH+]2CCN1CC2 307481565 572507515 /nfs/dbraw/zinc/50/75/15/572507515.db2.gz PUDUHAJIRNQNSS-LLVKDONJSA-N 1 1 193.294 -0.401 10 30 ABEEMO C[C@@H](C=NO)[N@@H+](C)CCC(N)=O 714466377 572509746 /nfs/dbraw/zinc/50/97/46/572509746.db2.gz IOTREFWXYKTLQI-LURJTMIESA-N 1 1 173.216 -0.358 10 30 ABEEMO C[C@H](C=NO)[N@@H+](C)CCC(N)=O 714466381 572510255 /nfs/dbraw/zinc/51/02/55/572510255.db2.gz IOTREFWXYKTLQI-ZCFIWIBFSA-N 1 1 173.216 -0.358 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](CNC(N)=O)C1 307408286 572510351 /nfs/dbraw/zinc/51/03/51/572510351.db2.gz FWVCAZPQVAMQRS-QMMMGPOBSA-N 1 1 181.239 -0.390 10 30 ABEEMO C#C[C@H](Cn1cc[nH+]c1C)NN 307435976 572515443 /nfs/dbraw/zinc/51/54/43/572515443.db2.gz OTMZQXQPAMNUKR-MRVPVSSYSA-N 1 1 164.212 -0.343 10 30 ABEEMO C[C@H](C=NO)[N@H+](C)[C@H]1COC[C@H]1O 714473897 572518379 /nfs/dbraw/zinc/51/83/79/572518379.db2.gz VTIKKRWKEYSXJP-GJMOJQLCSA-N 1 1 188.227 -0.474 10 30 ABEEMO C[C@H](C=NO)[N@@H+](C)[C@H]1COC[C@H]1O 714473897 572518382 /nfs/dbraw/zinc/51/83/82/572518382.db2.gz VTIKKRWKEYSXJP-GJMOJQLCSA-N 1 1 188.227 -0.474 10 30 ABEEMO C[C@H](C=NO)[N@H+](C)[C@@H]1COC[C@@H]1O 714473899 572518616 /nfs/dbraw/zinc/51/86/16/572518616.db2.gz VTIKKRWKEYSXJP-PRJMDXOYSA-N 1 1 188.227 -0.474 10 30 ABEEMO C[C@H](C=NO)[N@@H+](C)[C@@H]1COC[C@@H]1O 714473899 572518619 /nfs/dbraw/zinc/51/86/19/572518619.db2.gz VTIKKRWKEYSXJP-PRJMDXOYSA-N 1 1 188.227 -0.474 10 30 ABEEMO N/C(=N/O)N1CCC[N@H+]2CCC[C@H]2C1 62943636 572521642 /nfs/dbraw/zinc/52/16/42/572521642.db2.gz CZFPDLMCJYNGDI-QMMMGPOBSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=[NH+]/O)N1CCC[N@H+]2CCC[C@@H]2C1 62943635 572522448 /nfs/dbraw/zinc/52/24/48/572522448.db2.gz CZFPDLMCJYNGDI-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CCC[N@@H+]2CCC[C@@H]2C1 62943635 572522452 /nfs/dbraw/zinc/52/24/52/572522452.db2.gz CZFPDLMCJYNGDI-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO N/C(=N/O)N1CCC[N@H+]2CCC[C@@H]2C1 62943635 572522456 /nfs/dbraw/zinc/52/24/56/572522456.db2.gz CZFPDLMCJYNGDI-MRVPVSSYSA-N 1 1 198.270 -0.140 10 30 ABEEMO C[N@H+]1CCCN(C[C@H](N)C#N)CC1 45308317 572525582 /nfs/dbraw/zinc/52/55/82/572525582.db2.gz AQZMBGCHSDKPRR-SECBINFHSA-N 1 1 182.271 -0.525 10 30 ABEEMO C=C[C@@H](O)[C@H]1C[N@H+]2CCCN1CC2 307477595 572530788 /nfs/dbraw/zinc/53/07/88/572530788.db2.gz MIOBEMYTDIBXCP-NXEZZACHSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@@H](O)[C@H]1C[N@@H+]2CCCN1CC2 307477595 572530792 /nfs/dbraw/zinc/53/07/92/572530792.db2.gz MIOBEMYTDIBXCP-NXEZZACHSA-N 1 1 182.267 -0.077 10 30 ABEEMO C[C@@H](CS)C[N@H+]1C[C@H](O)[C@H](O)C1 235127070 572532273 /nfs/dbraw/zinc/53/22/73/572532273.db2.gz OPSDCLHETIOCGD-PRJMDXOYSA-N 1 1 191.296 -0.410 10 30 ABEEMO C=C[C@@H](O)[C@@H]1CN2CCC[N@@H+]1CC2 307477612 572535971 /nfs/dbraw/zinc/53/59/71/572535971.db2.gz MIOBEMYTDIBXCP-VHSXEESVSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@H+]2CCCN1CC2 307477612 572535973 /nfs/dbraw/zinc/53/59/73/572535973.db2.gz MIOBEMYTDIBXCP-VHSXEESVSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@@H](O)[C@@H]1C[N@@H+]2CCCN1CC2 307477612 572535975 /nfs/dbraw/zinc/53/59/75/572535975.db2.gz MIOBEMYTDIBXCP-VHSXEESVSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@H](O)[C@@H]1CN2CCC[N@@H+]1CC2 307477604 572536478 /nfs/dbraw/zinc/53/64/78/572536478.db2.gz MIOBEMYTDIBXCP-UWVGGRQHSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@H+]2CCCN1CC2 307477604 572536486 /nfs/dbraw/zinc/53/64/86/572536486.db2.gz MIOBEMYTDIBXCP-UWVGGRQHSA-N 1 1 182.267 -0.077 10 30 ABEEMO C=C[C@H](O)[C@@H]1C[N@@H+]2CCCN1CC2 307477604 572536491 /nfs/dbraw/zinc/53/64/91/572536491.db2.gz MIOBEMYTDIBXCP-UWVGGRQHSA-N 1 1 182.267 -0.077 10 30 ABEEMO C#C[C@H](NC)[C@@H]1C[N@@H+]2CCCN1CC2 307592670 572541878 /nfs/dbraw/zinc/54/18/78/572541878.db2.gz FQEZWPAOGSTUMX-QWRGUYRKSA-N 1 1 193.294 -0.403 10 30 ABEEMO C#C[C@H]([NH2+]C)[C@@H]1CN2CCCN1CC2 307592670 572541881 /nfs/dbraw/zinc/54/18/81/572541881.db2.gz FQEZWPAOGSTUMX-QWRGUYRKSA-N 1 1 193.294 -0.403 10 30 ABEEMO C#CCC[N@@H+]1CC[C@@H](NC(N)=O)C1 307517097 572543448 /nfs/dbraw/zinc/54/34/48/572543448.db2.gz WPNYDAJLFDNLAY-MRVPVSSYSA-N 1 1 181.239 -0.248 10 30 ABEEMO C[C@@H](C=O)[N@@H+](C)C[C@@H]1CCC(=O)N1 714494580 572547923 /nfs/dbraw/zinc/54/79/23/572547923.db2.gz FUZKSAVUQPYPQT-YUMQZZPRSA-N 1 1 184.239 -0.216 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@@H]2CCOC2)C1 307561268 572546363 /nfs/dbraw/zinc/54/63/63/572546363.db2.gz YNAKNILDFGDDSM-ZJUUUORDSA-N 1 1 181.235 -0.155 10 30 ABEEMO C[C@H](C=O)[N@H+](C)C[C@@H]1CCC(=O)N1 714494577 572547580 /nfs/dbraw/zinc/54/75/80/572547580.db2.gz FUZKSAVUQPYPQT-SFYZADRCSA-N 1 1 184.239 -0.216 10 30 ABEEMO C[C@H](C=O)[N@@H+](C)C[C@@H]1CCC(=O)N1 714494577 572547584 /nfs/dbraw/zinc/54/75/84/572547584.db2.gz FUZKSAVUQPYPQT-SFYZADRCSA-N 1 1 184.239 -0.216 10 30 ABEEMO C#C[C@@H](NC)[C@@H]1C[N@@H+]2CCCN1CC2 307592669 572547811 /nfs/dbraw/zinc/54/78/11/572547811.db2.gz FQEZWPAOGSTUMX-MNOVXSKESA-N 1 1 193.294 -0.403 10 30 ABEEMO C#C[C@@H]([NH2+]C)[C@@H]1CN2CCCN1CC2 307592669 572547816 /nfs/dbraw/zinc/54/78/16/572547816.db2.gz FQEZWPAOGSTUMX-MNOVXSKESA-N 1 1 193.294 -0.403 10 30 ABEEMO C[C@@H](C=O)[N@H+](C)C[C@@H]1CCC(=O)N1 714494580 572547920 /nfs/dbraw/zinc/54/79/20/572547920.db2.gz FUZKSAVUQPYPQT-YUMQZZPRSA-N 1 1 184.239 -0.216 10 30 ABEEMO C[C@@H](C=O)[N@H+](C)C[C@H]1CCC(=O)N1 714494573 572548584 /nfs/dbraw/zinc/54/85/84/572548584.db2.gz FUZKSAVUQPYPQT-JGVFFNPUSA-N 1 1 184.239 -0.216 10 30 ABEEMO C[C@@H](C=O)[N@@H+](C)C[C@H]1CCC(=O)N1 714494573 572548589 /nfs/dbraw/zinc/54/85/89/572548589.db2.gz FUZKSAVUQPYPQT-JGVFFNPUSA-N 1 1 184.239 -0.216 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+](C)[C@@H]1CCOC1 69623107 572548924 /nfs/dbraw/zinc/54/89/24/572548924.db2.gz CGIHLNDVKIASTL-RNFRBKRXSA-N 1 1 187.243 -0.158 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+](C)[C@@H]1CCOC1 69623107 572548927 /nfs/dbraw/zinc/54/89/27/572548927.db2.gz CGIHLNDVKIASTL-RNFRBKRXSA-N 1 1 187.243 -0.158 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+](C)[C@@H]1CCOC1 69623105 572549118 /nfs/dbraw/zinc/54/91/18/572549118.db2.gz CGIHLNDVKIASTL-NKWVEPMBSA-N 1 1 187.243 -0.158 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)[C@@H]1CCOC1 69623105 572549121 /nfs/dbraw/zinc/54/91/21/572549121.db2.gz CGIHLNDVKIASTL-NKWVEPMBSA-N 1 1 187.243 -0.158 10 30 ABEEMO C[C@H](C=O)[N@H+](C)C[C@H]1CCC(=O)N1 714494571 572549285 /nfs/dbraw/zinc/54/92/85/572549285.db2.gz FUZKSAVUQPYPQT-HTQZYQBOSA-N 1 1 184.239 -0.216 10 30 ABEEMO C[C@H](C=O)[N@@H+](C)C[C@H]1CCC(=O)N1 714494571 572549288 /nfs/dbraw/zinc/54/92/88/572549288.db2.gz FUZKSAVUQPYPQT-HTQZYQBOSA-N 1 1 184.239 -0.216 10 30 ABEEMO C=CC[N@@H+]1CC[C@@](O)(CO)C1 307536837 572551015 /nfs/dbraw/zinc/55/10/15/572551015.db2.gz UCYNHCIKBLELLL-QMMMGPOBSA-N 1 1 157.213 -0.399 10 30 ABEEMO C#CC(=O)NCC[N@@H+]1CC=CCC1 307510122 572553257 /nfs/dbraw/zinc/55/32/57/572553257.db2.gz CKTBUHHOFKBSOM-UHFFFAOYSA-N 1 1 178.235 -0.002 10 30 ABEEMO CC(C)C[C@H]1[NH2+]C[C@@H](C=O)NC1=O 74283672 572560376 /nfs/dbraw/zinc/56/03/76/572560376.db2.gz MQMFDZBBYVQTSY-JGVFFNPUSA-N 1 1 184.239 -0.312 10 30 ABEEMO CC(C)C[C@H]1[NH2+]C[C@H](C=O)NC1=O 74283675 572561444 /nfs/dbraw/zinc/56/14/44/572561444.db2.gz MQMFDZBBYVQTSY-HTQZYQBOSA-N 1 1 184.239 -0.312 10 30 ABEEMO C=CC[N@@H+]1CC[C@](O)(CO)C1 307536836 572563335 /nfs/dbraw/zinc/56/33/35/572563335.db2.gz UCYNHCIKBLELLL-MRVPVSSYSA-N 1 1 157.213 -0.399 10 30 ABEEMO C=CC[C@H](CO)NCC[NH3+] 307557767 572563377 /nfs/dbraw/zinc/56/33/77/572563377.db2.gz CAYSYMQHVDXOTL-SSDOTTSWSA-N 1 1 144.218 -0.528 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@H](O)C[C@H]1CO 307508205 572563829 /nfs/dbraw/zinc/56/38/29/572563829.db2.gz BJDKDGCBQVLQKK-XHNCKOQMSA-N 1 1 171.240 -0.012 10 30 ABEEMO C#CC[NH+]1CC(C(=O)NCC)C1 306177932 572565255 /nfs/dbraw/zinc/56/52/55/572565255.db2.gz YCFGUCQDGKZQKU-UHFFFAOYSA-N 1 1 166.224 -0.313 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](CCO)C1 306198824 572565779 /nfs/dbraw/zinc/56/57/79/572565779.db2.gz YXWUYKLESGWVPK-QMMMGPOBSA-N 1 1 155.197 -0.951 10 30 ABEEMO C#CC[C@@H](N)c1nnc(C[NH2+]C)o1 238333378 572566468 /nfs/dbraw/zinc/56/64/68/572566468.db2.gz FWYSFHQNRGTMFH-ZCFIWIBFSA-N 1 1 180.211 -0.188 10 30 ABEEMO C[NH2+]Cc1nnc([C@H](N)CS)o1 238333473 572567046 /nfs/dbraw/zinc/56/70/46/572567046.db2.gz QLKRYQUTXYOLOL-SCSAIBSYSA-N 1 1 188.256 -0.281 10 30 ABEEMO C#CC[NH2+]CC(=O)Nc1nccn1C 307555926 572567425 /nfs/dbraw/zinc/56/74/25/572567425.db2.gz NWZJATCNDPLXMD-UHFFFAOYSA-N 1 1 192.222 -0.419 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@@H](O)[C@@H](CO)C1 306177339 572568300 /nfs/dbraw/zinc/56/83/00/572568300.db2.gz OYUCFZTYZJOBEL-DJLDLDEBSA-N 1 1 171.240 -0.154 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)c1cn(C)cn1 306150557 572571923 /nfs/dbraw/zinc/57/19/23/572571923.db2.gz DCYHWAQVLIQPDK-ZETCQYMHSA-N 1 1 177.207 -0.047 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)c1ncnn1C 306188514 572569641 /nfs/dbraw/zinc/56/96/41/572569641.db2.gz GGTHIAOOBOOMEO-LURJTMIESA-N 1 1 178.195 -0.652 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](C[C@@H](O)CC)C1 307549741 572571789 /nfs/dbraw/zinc/57/17/89/572571789.db2.gz NVGMVNGPAZQOIM-VHSXEESVSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@@H](O)C[C@@H](O)C1 306229164 572572564 /nfs/dbraw/zinc/57/25/64/572572564.db2.gz IXQUDAUUCHMIPA-XHNCKOQMSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=CCC[N@@H+]1CCNC[C@H](O)C1 306207644 572572732 /nfs/dbraw/zinc/57/27/32/572572732.db2.gz DALOIKCDRGNQAK-VIFPVBQESA-N 1 1 170.256 -0.171 10 30 ABEEMO C=CCCN1CC[NH2+]C[C@H](O)C1 306207644 572572738 /nfs/dbraw/zinc/57/27/38/572572738.db2.gz DALOIKCDRGNQAK-VIFPVBQESA-N 1 1 170.256 -0.171 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+]([C@@H]2CCOC2)C1 307561265 572572819 /nfs/dbraw/zinc/57/28/19/572572819.db2.gz YNAKNILDFGDDSM-NXEZZACHSA-N 1 1 181.235 -0.155 10 30 ABEEMO CC#CCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 306217636 572575334 /nfs/dbraw/zinc/57/53/34/572575334.db2.gz MYUZUWIVAIJECG-NXEZZACHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=CC[C@@H](CO)NCC[NH3+] 307557769 572575507 /nfs/dbraw/zinc/57/55/07/572575507.db2.gz CAYSYMQHVDXOTL-ZETCQYMHSA-N 1 1 144.218 -0.528 10 30 ABEEMO COC(CN(C)/C(N)=[NH+]/O)OC 238336153 572575773 /nfs/dbraw/zinc/57/57/73/572575773.db2.gz NYRVKZZTMIUOHV-UHFFFAOYSA-N 1 1 177.204 -0.759 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@H]2CCOC2)C1 307561266 572576149 /nfs/dbraw/zinc/57/61/49/572576149.db2.gz YNAKNILDFGDDSM-UWVGGRQHSA-N 1 1 181.235 -0.155 10 30 ABEEMO CO[C@]1(CO)CC[N@H+](CC=O)C1 402728517 572576548 /nfs/dbraw/zinc/57/65/48/572576548.db2.gz QFLKBCRJFUBCKK-MRVPVSSYSA-N 1 1 173.212 -0.732 10 30 ABEEMO CO[C@]1(CO)CC[N@@H+](CC=O)C1 402728517 572576550 /nfs/dbraw/zinc/57/65/50/572576550.db2.gz QFLKBCRJFUBCKK-MRVPVSSYSA-N 1 1 173.212 -0.732 10 30 ABEEMO C#CC[N@H+](C)[C@H]1COC[C@@H]1O 306291243 572576804 /nfs/dbraw/zinc/57/68/04/572576804.db2.gz QWBGSJBRSFPXDK-YUMQZZPRSA-N 1 1 155.197 -0.689 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](C[C@@H](C)O)C1 306269672 572578557 /nfs/dbraw/zinc/57/85/57/572578557.db2.gz STTMUMHZMMAITH-RKDXNWHRSA-N 1 1 169.224 -0.563 10 30 ABEEMO C#CC[N@H+](C)[C@@H]1C[C@H](C)O[C@@H](O)[C@@H]1O 306279505 572580525 /nfs/dbraw/zinc/58/05/25/572580525.db2.gz ZALMXMFEFBMIJD-SGIHWFKDSA-N 1 1 199.250 -0.592 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@H]1[NH2+]CCO[C@H]1C 306259822 572580677 /nfs/dbraw/zinc/58/06/77/572580677.db2.gz SVSMKNFJGCPLDY-CIUDSAMLSA-N 1 1 196.250 -0.499 10 30 ABEEMO C=C[C@@H](C)[N@H+]1C[C@H](O)C[C@H]1CO 307508200 572581697 /nfs/dbraw/zinc/58/16/97/572581697.db2.gz BJDKDGCBQVLQKK-HRDYMLBCSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=C[C@H](C)[N@H+]1CC[C@@](O)(CO)C1 306283127 572581944 /nfs/dbraw/zinc/58/19/44/572581944.db2.gz BMZBTOUFMIJAEA-IUCAKERBSA-N 1 1 171.240 -0.010 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+]([C@H]2CCOC2)C1 307561267 572583288 /nfs/dbraw/zinc/58/32/88/572583288.db2.gz YNAKNILDFGDDSM-VHSXEESVSA-N 1 1 181.235 -0.155 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](C[C@@H](O)CC)C1 307549740 572583360 /nfs/dbraw/zinc/58/33/60/572583360.db2.gz NVGMVNGPAZQOIM-UWVGGRQHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CC[C@H]([NH3+])C(=O)c1cn(C)nn1 306268642 572585037 /nfs/dbraw/zinc/58/50/37/572585037.db2.gz KXPFCZCUKWEWRT-LURJTMIESA-N 1 1 178.195 -0.652 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@H]1[NH2+]CCO[C@@H]1C 306259825 572585710 /nfs/dbraw/zinc/58/57/10/572585710.db2.gz SVSMKNFJGCPLDY-YIZRAAEISA-N 1 1 196.250 -0.499 10 30 ABEEMO C#CC[N@H+](C)[C@@H]1COC[C@@H]1O 306291242 572588903 /nfs/dbraw/zinc/58/89/03/572588903.db2.gz QWBGSJBRSFPXDK-SFYZADRCSA-N 1 1 155.197 -0.689 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)c1cn(C)nn1 306268843 572589180 /nfs/dbraw/zinc/58/91/80/572589180.db2.gz KXPFCZCUKWEWRT-ZCFIWIBFSA-N 1 1 178.195 -0.652 10 30 ABEEMO C#CCNC(=O)C[N@H+]1CC[C@@H]2C[C@@H]21 306230518 572589409 /nfs/dbraw/zinc/58/94/09/572589409.db2.gz ANABHKSKLCBXMF-BDAKNGLRSA-N 1 1 178.235 -0.170 10 30 ABEEMO CC#CCC[N@H+]1CC[C@](O)(CO)C1 306247351 572592916 /nfs/dbraw/zinc/59/29/16/572592916.db2.gz FCCYMWZHXKDNRV-SNVBAGLBSA-N 1 1 183.251 -0.171 10 30 ABEEMO C#C[C@@H](NC)[C@H]1C[N@@H+]2CCCN1CC2 307592668 572593304 /nfs/dbraw/zinc/59/33/04/572593304.db2.gz FQEZWPAOGSTUMX-GHMZBOCLSA-N 1 1 193.294 -0.403 10 30 ABEEMO C#C[C@@H]([NH2+]C)[C@H]1CN2CCCN1CC2 307592668 572593306 /nfs/dbraw/zinc/59/33/06/572593306.db2.gz FQEZWPAOGSTUMX-GHMZBOCLSA-N 1 1 193.294 -0.403 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CC[C@](O)(CO)C1 306283130 572593627 /nfs/dbraw/zinc/59/36/27/572593627.db2.gz BMZBTOUFMIJAEA-RKDXNWHRSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=CCC[N@@H+]1CCNC[C@@H](O)C1 306207640 572593748 /nfs/dbraw/zinc/59/37/48/572593748.db2.gz DALOIKCDRGNQAK-SECBINFHSA-N 1 1 170.256 -0.171 10 30 ABEEMO C=CCCN1CC[NH2+]C[C@@H](O)C1 306207640 572593752 /nfs/dbraw/zinc/59/37/52/572593752.db2.gz DALOIKCDRGNQAK-SECBINFHSA-N 1 1 170.256 -0.171 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](C[C@H](O)CC)C1 306263955 572595313 /nfs/dbraw/zinc/59/53/13/572595313.db2.gz NVGMVNGPAZQOIM-NXEZZACHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#C[C@H](C)NC(=O)[C@@H]1[NH2+]CCO[C@H]1C 306259824 572595843 /nfs/dbraw/zinc/59/58/43/572595843.db2.gz SVSMKNFJGCPLDY-XHNCKOQMSA-N 1 1 196.250 -0.499 10 30 ABEEMO C=C[C@@H](C)[N@H+]1C[C@@H](O)C[C@@H](O)C1 306229162 572596378 /nfs/dbraw/zinc/59/63/78/572596378.db2.gz IXQUDAUUCHMIPA-HLTSFMKQSA-N 1 1 171.240 -0.012 10 30 ABEEMO C#CC[N@@H+]1CC[C@](O)(C#C)C1 307533812 572596706 /nfs/dbraw/zinc/59/67/06/572596706.db2.gz HIPRMQHUSOZQNS-SECBINFHSA-N 1 1 149.193 -0.310 10 30 ABEEMO C#C[C@H]([NH2+]C)[C@H]1CN2CCCN1CC2 307592671 572597372 /nfs/dbraw/zinc/59/73/72/572597372.db2.gz FQEZWPAOGSTUMX-WDEREUQCSA-N 1 1 193.294 -0.403 10 30 ABEEMO C=C(C)C[N@H+]1CC[C@](O)(CO)C1 306240891 572597492 /nfs/dbraw/zinc/59/74/92/572597492.db2.gz LLMBTEZFFMAJOM-SECBINFHSA-N 1 1 171.240 -0.008 10 30 ABEEMO C#CC[NH2+]CC(=O)Cc1cn(C)nn1 236067736 572598931 /nfs/dbraw/zinc/59/89/31/572598931.db2.gz XZVBNOWRFLLCRS-UHFFFAOYSA-N 1 1 192.222 -0.851 10 30 ABEEMO C#CC[N@@H+]1CCC[C@H]1CC(N)=O 306393757 572600696 /nfs/dbraw/zinc/60/06/96/572600696.db2.gz DBWDAJMRZRVSFV-QMMMGPOBSA-N 1 1 166.224 -0.041 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](CO)N[C@H](C)C1 251628289 572600777 /nfs/dbraw/zinc/60/07/77/572600777.db2.gz IEIAVMHTOSZJNH-BDAKNGLRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=CC[N@H+]1C[C@@H](CO)N[C@H](C)C1 251628289 572600778 /nfs/dbraw/zinc/60/07/78/572600778.db2.gz IEIAVMHTOSZJNH-BDAKNGLRSA-N 1 1 170.256 -0.173 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nnc(CO)o1 306383085 572600899 /nfs/dbraw/zinc/60/08/99/572600899.db2.gz PTSHDOVZHOGBTK-RXMQYKEDSA-N 1 1 167.168 -0.415 10 30 ABEEMO C=CC[N@H+]1C[C@H](C)N[C@H](CO)C1 251628292 572601215 /nfs/dbraw/zinc/60/12/15/572601215.db2.gz IEIAVMHTOSZJNH-IUCAKERBSA-N 1 1 170.256 -0.173 10 30 ABEEMO C=CC[N@@H+]1C[C@H](C)N[C@H](CO)C1 251628292 572601217 /nfs/dbraw/zinc/60/12/17/572601217.db2.gz IEIAVMHTOSZJNH-IUCAKERBSA-N 1 1 170.256 -0.173 10 30 ABEEMO C#CCC[N@@H+]1CC[C@H](NC(N)=O)C1 307517098 572601712 /nfs/dbraw/zinc/60/17/12/572601712.db2.gz WPNYDAJLFDNLAY-QMMMGPOBSA-N 1 1 181.239 -0.248 10 30 ABEEMO C=C(C)C[N@H+]1C[C@H](O)C[C@@H]1C(N)=O 306316026 572601718 /nfs/dbraw/zinc/60/17/18/572601718.db2.gz GUQWSZXXLUWUIP-HTQZYQBOSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=CC[N@H+]1C[C@@H](O)C[C@@H]1C(N)=O 306374760 572601735 /nfs/dbraw/zinc/60/17/35/572601735.db2.gz VUMYRRBEPBJLGC-NKWVEPMBSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1C(N)=O 306374760 572601739 /nfs/dbraw/zinc/60/17/39/572601739.db2.gz VUMYRRBEPBJLGC-NKWVEPMBSA-N 1 1 170.212 -0.907 10 30 ABEEMO C#CCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 306329298 572602112 /nfs/dbraw/zinc/60/21/12/572602112.db2.gz MQVSFTDBGYDBJD-IUCAKERBSA-N 1 1 169.224 -0.705 10 30 ABEEMO C#CC[N@@H+]1CCC[C@@H]1CC(N)=O 306393756 572606786 /nfs/dbraw/zinc/60/67/86/572606786.db2.gz DBWDAJMRZRVSFV-MRVPVSSYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CC[C@@H](O)[C@@H](O)C1 306395505 572603641 /nfs/dbraw/zinc/60/36/41/572603641.db2.gz PJFZLHPLXQTXQM-HLTSFMKQSA-N 1 1 171.240 -0.012 10 30 ABEEMO C=CC[N@H+]1C[C@@H](O)C[C@H]1C(N)=O 306374759 572608426 /nfs/dbraw/zinc/60/84/26/572608426.db2.gz VUMYRRBEPBJLGC-BQBZGAKWSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=CC[N@@H+]1C[C@@H](O)C[C@H]1C(N)=O 306374759 572608430 /nfs/dbraw/zinc/60/84/30/572608430.db2.gz VUMYRRBEPBJLGC-BQBZGAKWSA-N 1 1 170.212 -0.907 10 30 ABEEMO C#CCC[N@H+]1C[C@H](O)[C@@H](CO)C1 306329296 572610335 /nfs/dbraw/zinc/61/03/35/572610335.db2.gz MQVSFTDBGYDBJD-BDAKNGLRSA-N 1 1 169.224 -0.705 10 30 ABEEMO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H]1C(N)=O 306316029 572610020 /nfs/dbraw/zinc/61/00/20/572610020.db2.gz GUQWSZXXLUWUIP-JGVFFNPUSA-N 1 1 184.239 -0.517 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](O)[C@@H](O)C1 306314787 572610786 /nfs/dbraw/zinc/61/07/86/572610786.db2.gz QBIVPNIGMPBYCR-SFYZADRCSA-N 1 1 155.197 -0.953 10 30 ABEEMO C#CCC[N@H+]1C[C@@H](O)[C@@H](CO)C1 306329299 572611022 /nfs/dbraw/zinc/61/10/22/572611022.db2.gz MQVSFTDBGYDBJD-RKDXNWHRSA-N 1 1 169.224 -0.705 10 30 ABEEMO C#CCNS(=O)(=O)CC[NH+](C)C 308075638 572612694 /nfs/dbraw/zinc/61/26/94/572612694.db2.gz CQWOGRHMJPYIOF-UHFFFAOYSA-N 1 1 190.268 -0.899 10 30 ABEEMO C[N@H+]1CCn2c(CC#N)nnc2C1 74307300 572612769 /nfs/dbraw/zinc/61/27/69/572612769.db2.gz XLEGKMXNJHMGGM-UHFFFAOYSA-N 1 1 177.211 -0.210 10 30 ABEEMO C#CC[N@H+](CCC(N)=O)C1CC1 308075645 572614071 /nfs/dbraw/zinc/61/40/71/572614071.db2.gz FASVWPKJTXNUFN-UHFFFAOYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C[N@H+]1CCC[C@H](C(=O)NO)C1 606246593 572614181 /nfs/dbraw/zinc/61/41/81/572614181.db2.gz QHOQGYUMHBHAJW-LURJTMIESA-N 1 1 158.201 -0.166 10 30 ABEEMO CCn1nc(C#N)cc1C(=O)C[NH3+] 74306267 572614210 /nfs/dbraw/zinc/61/42/10/572614210.db2.gz IJWKLCZJONPLIL-UHFFFAOYSA-N 1 1 178.195 -0.084 10 30 ABEEMO C1O[C@@H]1C[NH+](C[C@@H]1CO1)C[C@@H]1CO1 115361824 572614741 /nfs/dbraw/zinc/61/47/41/572614741.db2.gz CBOLARLSGQXRBB-IWSPIJDZSA-N 1 1 185.223 -0.515 10 30 ABEEMO C[N@H+]1CCC[C@@H](C(=O)NO)C1 606246594 572614837 /nfs/dbraw/zinc/61/48/37/572614837.db2.gz QHOQGYUMHBHAJW-ZCFIWIBFSA-N 1 1 158.201 -0.166 10 30 ABEEMO C#CCCNC(=O)[C@@H]1[NH2+]CCO[C@H]1C 306390660 572614929 /nfs/dbraw/zinc/61/49/29/572614929.db2.gz WPJCMDRJXPKYMW-DTWKUNHWSA-N 1 1 196.250 -0.497 10 30 ABEEMO C1O[C@H]1C[NH+](C[C@@H]1CO1)C[C@@H]1CO1 115361826 572615858 /nfs/dbraw/zinc/61/58/58/572615858.db2.gz CBOLARLSGQXRBB-HLTSFMKQSA-N 1 1 185.223 -0.515 10 30 ABEEMO CO[C@H]1CN(/C(N)=[NH+]/O)C[C@H]1OC 234779839 572619667 /nfs/dbraw/zinc/61/96/67/572619667.db2.gz XFIDPBMENAUYHX-OLQVQODUSA-N 1 1 189.215 -0.964 10 30 ABEEMO C=C[C@H](C)[N@H+]1CC[C@@H](O)[C@@H](O)C1 306395506 572620912 /nfs/dbraw/zinc/62/09/12/572620912.db2.gz PJFZLHPLXQTXQM-YIZRAAEISA-N 1 1 171.240 -0.012 10 30 ABEEMO CO[C@@H]1CN(/C(N)=[NH+]/O)C[C@H]1OC 234779881 572621850 /nfs/dbraw/zinc/62/18/50/572621850.db2.gz XFIDPBMENAUYHX-PHDIDXHHSA-N 1 1 189.215 -0.964 10 30 ABEEMO C=CC[N@H+]1C[C@H](O)C[C@@H]1C(N)=O 306374762 572622337 /nfs/dbraw/zinc/62/23/37/572622337.db2.gz VUMYRRBEPBJLGC-RNFRBKRXSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=CC[N@@H+]1C[C@H](O)C[C@@H]1C(N)=O 306374762 572622340 /nfs/dbraw/zinc/62/23/40/572622340.db2.gz VUMYRRBEPBJLGC-RNFRBKRXSA-N 1 1 170.212 -0.907 10 30 ABEEMO C#CCCNC(=O)[C@H]1[NH2+]CCO[C@H]1C 306390661 572622495 /nfs/dbraw/zinc/62/24/95/572622495.db2.gz WPJCMDRJXPKYMW-IUCAKERBSA-N 1 1 196.250 -0.497 10 30 ABEEMO C[C@H](C#N)N1CC[NH+](CCO)CC1 47916084 572629660 /nfs/dbraw/zinc/62/96/60/572629660.db2.gz GNVOPFDHLIVFPB-SECBINFHSA-N 1 1 183.255 -0.492 10 30 ABEEMO C=C[C@H](CO)[NH2+]C1COC1 306482904 572630536 /nfs/dbraw/zinc/63/05/36/572630536.db2.gz OMNFKFLOLPUWJR-ZCFIWIBFSA-N 1 1 143.186 -0.478 10 30 ABEEMO C=CCONC(=O)C1C[NH2+]C1 307649938 572631463 /nfs/dbraw/zinc/63/14/63/572631463.db2.gz GQXPZQQWOZMVDW-UHFFFAOYSA-N 1 1 156.185 -0.560 10 30 ABEEMO C#CC[N@@H+]1C[C@@H](O)C[C@@H]1CO 306471597 572634160 /nfs/dbraw/zinc/63/41/60/572634160.db2.gz ZLRZSPOQQNWDKY-SFYZADRCSA-N 1 1 155.197 -0.953 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@H](O)C[C@@H]1CO 307658501 572636377 /nfs/dbraw/zinc/63/63/77/572636377.db2.gz BJDKDGCBQVLQKK-DJLDLDEBSA-N 1 1 171.240 -0.012 10 30 ABEEMO C#CC(=O)[C@@]([NH3+])(CC)COC 307628133 572638010 /nfs/dbraw/zinc/63/80/10/572638010.db2.gz SRCQDHHGXOXEOL-MRVPVSSYSA-N 1 1 155.197 -0.057 10 30 ABEEMO CC[N@H+](C)CCN/C(N)=N/O 54133790 572638166 /nfs/dbraw/zinc/63/81/66/572638166.db2.gz HXDNMGORTFNXDD-UHFFFAOYSA-N 1 1 160.221 -0.768 10 30 ABEEMO CC[N@@H+](C)CCN/C(N)=N/O 54133790 572638171 /nfs/dbraw/zinc/63/81/71/572638171.db2.gz HXDNMGORTFNXDD-UHFFFAOYSA-N 1 1 160.221 -0.768 10 30 ABEEMO C#CCON[C@@H]1CC[N@H+](C)C1 307658176 572639520 /nfs/dbraw/zinc/63/95/20/572639520.db2.gz BVSNHAHCSIKTPY-MRVPVSSYSA-N 1 1 154.213 -0.155 10 30 ABEEMO C#CC(=O)NCC[N@H+](C)CC 307644829 572640251 /nfs/dbraw/zinc/64/02/51/572640251.db2.gz VRHHJXHALVNTJP-UHFFFAOYSA-N 1 1 154.213 -0.313 10 30 ABEEMO C=C[C@H](C)[N@H+]1CCC[C@](O)(C(N)=O)C1 307615044 572640700 /nfs/dbraw/zinc/64/07/00/572640700.db2.gz MAEDQJYIRMLRIR-WCBMZHEXSA-N 1 1 198.266 -0.127 10 30 ABEEMO C#CCC[N@H+](C)CC(=O)NC 70159667 572648528 /nfs/dbraw/zinc/64/85/28/572648528.db2.gz ARXDKBHYWUTTIW-UHFFFAOYSA-N 1 1 154.213 -0.313 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](CCCO)C1 306480765 572651181 /nfs/dbraw/zinc/65/11/81/572651181.db2.gz NMDZILPDPZOYLE-VIFPVBQESA-N 1 1 169.224 -0.561 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](CC(C)(C)O)C1 307659948 572653111 /nfs/dbraw/zinc/65/31/11/572653111.db2.gz BZEMDFGYPLCGCM-JTQLQIEISA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CC(=O)N[C@@H]1CCC[N@H+](CCO)C1 307619735 572656587 /nfs/dbraw/zinc/65/65/87/572656587.db2.gz ZBIVNJDKUWYPFY-SECBINFHSA-N 1 1 196.250 -0.808 10 30 ABEEMO NC(=O)CC[N@H+]1CCC[C@@H](C=O)C1 54218955 572659057 /nfs/dbraw/zinc/65/90/57/572659057.db2.gz PKRJORVYOPWLMG-MRVPVSSYSA-N 1 1 184.239 -0.227 10 30 ABEEMO C[C@H](C(N)=O)[N@@H+]1CCC[C@H](C=O)C1 54219357 572659827 /nfs/dbraw/zinc/65/98/27/572659827.db2.gz ZTLUNUGSWWFWQA-SFYZADRCSA-N 1 1 184.239 -0.229 10 30 ABEEMO C[C@H](C(N)=O)[N@H+]1CCC[C@H](C=O)C1 54219357 572659836 /nfs/dbraw/zinc/65/98/36/572659836.db2.gz ZTLUNUGSWWFWQA-SFYZADRCSA-N 1 1 184.239 -0.229 10 30 ABEEMO N/C(CN[C@H]1C[NH+]2CCC1CC2)=N\O 70202954 572660107 /nfs/dbraw/zinc/66/01/07/572660107.db2.gz YCDSAHYUEQWZHL-QMMMGPOBSA-N 1 1 198.270 -0.583 10 30 ABEEMO O=C[C@H]1C[N@H+]2CCC[C@H]2C(=O)N1 74334474 572661496 /nfs/dbraw/zinc/66/14/96/572661496.db2.gz YUDPWXISTIVPCD-RQJHMYQMSA-N 1 1 168.196 -0.852 10 30 ABEEMO C#CCCNC(=O)C[NH+]1CCC1 308087264 572661139 /nfs/dbraw/zinc/66/11/39/572661139.db2.gz PLCZITUNQQWMDB-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO O=C[C@H]1C[N@H+]2CCC[C@@H]2C(=O)N1 74334468 572661439 /nfs/dbraw/zinc/66/14/39/572661439.db2.gz YUDPWXISTIVPCD-RNFRBKRXSA-N 1 1 168.196 -0.852 10 30 ABEEMO N/C(CN[C@@H]1C[NH+]2CCC1CC2)=N\O 70202952 572661785 /nfs/dbraw/zinc/66/17/85/572661785.db2.gz YCDSAHYUEQWZHL-MRVPVSSYSA-N 1 1 198.270 -0.583 10 30 ABEEMO O=C[C@@H]1C[N@H+]2CCC[C@@H]2C(=O)N1 74334460 572662240 /nfs/dbraw/zinc/66/22/40/572662240.db2.gz YUDPWXISTIVPCD-NKWVEPMBSA-N 1 1 168.196 -0.852 10 30 ABEEMO C=C[C@H](O)C[N@H+](CCO)C[C@@H](C)O 238386156 572663698 /nfs/dbraw/zinc/66/36/98/572663698.db2.gz LZFBYVRBNYYNFZ-BDAKNGLRSA-N 1 1 189.255 -0.792 10 30 ABEEMO C=C[C@@H](O)C[N@H+](CCO)C[C@@H](C)O 238386178 572664233 /nfs/dbraw/zinc/66/42/33/572664233.db2.gz LZFBYVRBNYYNFZ-RKDXNWHRSA-N 1 1 189.255 -0.792 10 30 ABEEMO C#CC[NH2+][C@]1(CN)CCOC[C@H]1C 301047244 572664435 /nfs/dbraw/zinc/66/44/35/572664435.db2.gz YSQZMPBIKNQKJY-ZJUUUORDSA-N 1 1 182.267 -0.037 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](CCCO)C1 306480764 572665770 /nfs/dbraw/zinc/66/57/70/572665770.db2.gz NMDZILPDPZOYLE-SECBINFHSA-N 1 1 169.224 -0.561 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCC[C@](O)(C(N)=O)C1 307615036 572666590 /nfs/dbraw/zinc/66/65/90/572666590.db2.gz MAEDQJYIRMLRIR-PSASIEDQSA-N 1 1 198.266 -0.127 10 30 ABEEMO C=CC[N@H+]1CC[C@H](C)NC(=O)[C@@H]1CO 252124133 572667021 /nfs/dbraw/zinc/66/70/21/572667021.db2.gz JVMZGFHOKYQVJT-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1CC[C@H](C)NC(=O)[C@@H]1CO 252124133 572667026 /nfs/dbraw/zinc/66/70/26/572667026.db2.gz JVMZGFHOKYQVJT-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO C#CCC[N@H+](CC(N)=O)C1CC1 308091108 572672396 /nfs/dbraw/zinc/67/23/96/572672396.db2.gz TVOJQWWHCUCRET-UHFFFAOYSA-N 1 1 166.224 -0.041 10 30 ABEEMO C#CC(=O)N[C@H]1CCC[N@H+](CCO)C1 307619736 572668508 /nfs/dbraw/zinc/66/85/08/572668508.db2.gz ZBIVNJDKUWYPFY-VIFPVBQESA-N 1 1 196.250 -0.808 10 30 ABEEMO C=CCC[C@]([NH3+])(CO)C(=O)OC 238388659 572669131 /nfs/dbraw/zinc/66/91/31/572669131.db2.gz HRJYANXOCWYCHF-QMMMGPOBSA-N 1 1 173.212 -0.185 10 30 ABEEMO C#CC(=O)[C@]([NH3+])(CC)COC 307628135 572669243 /nfs/dbraw/zinc/66/92/43/572669243.db2.gz SRCQDHHGXOXEOL-QMMMGPOBSA-N 1 1 155.197 -0.057 10 30 ABEEMO C=CC[N@H+]1CC[C@@H](C)NC(=O)[C@@H]1CO 252124132 572669777 /nfs/dbraw/zinc/66/97/77/572669777.db2.gz JVMZGFHOKYQVJT-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=CC[N@@H+]1CC[C@@H](C)NC(=O)[C@@H]1CO 252124132 572669779 /nfs/dbraw/zinc/66/97/79/572669779.db2.gz JVMZGFHOKYQVJT-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C#CC[NH2+][C@]1(CN)CCOC[C@@H]1C 301047241 572671772 /nfs/dbraw/zinc/67/17/72/572671772.db2.gz YSQZMPBIKNQKJY-UWVGGRQHSA-N 1 1 182.267 -0.037 10 30 ABEEMO O=C[C@@H]1C[N@H+]2CCC[C@@H]2CN1 74342907 572671814 /nfs/dbraw/zinc/67/18/14/572671814.db2.gz SAPSXXSTKWJAMN-JGVFFNPUSA-N 1 1 154.213 -0.379 10 30 ABEEMO C=C[C@@H](C)[N@H+]1CCC[C@@](O)(C(N)=O)C1 307615037 572672612 /nfs/dbraw/zinc/67/26/12/572672612.db2.gz MAEDQJYIRMLRIR-SCZZXKLOSA-N 1 1 198.266 -0.127 10 30 ABEEMO C#CCNC(=O)[C@H](C)[NH+]1CCC1 306528498 572672688 /nfs/dbraw/zinc/67/26/88/572672688.db2.gz AYKGHYMXJKUOAL-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO O=C[C@H]1C[N@H+]2CCC[C@H]2CN1 74342910 572673337 /nfs/dbraw/zinc/67/33/37/572673337.db2.gz SAPSXXSTKWJAMN-SFYZADRCSA-N 1 1 154.213 -0.379 10 30 ABEEMO C=CCC[NH2+]Cc1nnn(C)n1 236151538 572674768 /nfs/dbraw/zinc/67/47/68/572674768.db2.gz YWTUGYYPHQSMSM-UHFFFAOYSA-N 1 1 167.216 -0.124 10 30 ABEEMO C=C(C[NH3+])C[N@@H+]1C[C@@H](O)C[C@H]1C 307600317 572675385 /nfs/dbraw/zinc/67/53/85/572675385.db2.gz SHYOFXQNYIBGBT-BDAKNGLRSA-N 1 1 170.256 -0.044 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)CCC(N)=O 307643845 572675579 /nfs/dbraw/zinc/67/55/79/572675579.db2.gz QNNVFSALOZHCMC-ZETCQYMHSA-N 1 1 154.213 -0.185 10 30 ABEEMO N#C[C@@H]1OCC[C@H]1[NH2+]CCCO 308091711 572675972 /nfs/dbraw/zinc/67/59/72/572675972.db2.gz UCOOAQULBDFVQY-SFYZADRCSA-N 1 1 170.212 -0.361 10 30 ABEEMO N#C[C@@H]1OCC[C@@H]1[NH2+]CCCO 308091717 572676855 /nfs/dbraw/zinc/67/68/55/572676855.db2.gz UCOOAQULBDFVQY-YUMQZZPRSA-N 1 1 170.212 -0.361 10 30 ABEEMO C=CCNC(=O)C[NH+]1CCC1 307623431 572677323 /nfs/dbraw/zinc/67/73/23/572677323.db2.gz DPFXDXVBERBXTC-UHFFFAOYSA-N 1 1 154.213 -0.006 10 30 ABEEMO N#C[C@H]1OCC[C@H]1[NH2+]CCCO 308091701 572677419 /nfs/dbraw/zinc/67/74/19/572677419.db2.gz UCOOAQULBDFVQY-HTQZYQBOSA-N 1 1 170.212 -0.361 10 30 ABEEMO C#CC[NH2+]CN1CCC(=O)CC1 306558079 572678361 /nfs/dbraw/zinc/67/83/61/572678361.db2.gz OEKSYXFNQCNARU-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO C#CC[N@H+]1C[C@@H](OC)C[C@H]1CO 306530493 572678573 /nfs/dbraw/zinc/67/85/73/572678573.db2.gz GXWKQLJIKUZSTD-IUCAKERBSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CC[N@H+](CC)[C@@H]1COC[C@@H]1O 306517322 572683376 /nfs/dbraw/zinc/68/33/76/572683376.db2.gz CFGISPXLXUEYQI-BDAKNGLRSA-N 1 1 169.224 -0.299 10 30 ABEEMO COCCOC(=O)[C@H]([NH3+])CCS 48639099 572683846 /nfs/dbraw/zinc/68/38/46/572683846.db2.gz XMOOCJQEHRLZKT-ZCFIWIBFSA-N 1 1 193.268 -0.177 10 30 ABEEMO C=C[C@H](C)[N@H+]1C[C@@H](O)C[C@@H]1CO 307658502 572684267 /nfs/dbraw/zinc/68/42/67/572684267.db2.gz BJDKDGCBQVLQKK-YIZRAAEISA-N 1 1 171.240 -0.012 10 30 ABEEMO C#C[C@@]1(O)CC[N@H+](CC(C)(C)O)C1 307659949 572685998 /nfs/dbraw/zinc/68/59/98/572685998.db2.gz BZEMDFGYPLCGCM-SNVBAGLBSA-N 1 1 183.251 -0.173 10 30 ABEEMO C#CCC[NH+]1CCN(C=O)CC1 306532441 572687949 /nfs/dbraw/zinc/68/79/49/572687949.db2.gz JBJJQWSUVVOMNW-UHFFFAOYSA-N 1 1 166.224 -0.216 10 30 ABEEMO C#CC[N@H+](CC)[C@@H]1COC[C@H]1O 306517333 572688726 /nfs/dbraw/zinc/68/87/26/572688726.db2.gz CFGISPXLXUEYQI-RKDXNWHRSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#C[C@H](C)[NH2+][C@@H](CN)[C@H]1CCOC1 253152819 572691718 /nfs/dbraw/zinc/69/17/18/572691718.db2.gz KCLCBSQJIUYZBH-GUBZILKMSA-N 1 1 182.267 -0.039 10 30 ABEEMO C#C[C@H](C)[NH2+][C@H](CN)[C@H]1CCOC1 253152820 572692184 /nfs/dbraw/zinc/69/21/84/572692184.db2.gz KCLCBSQJIUYZBH-LPEHRKFASA-N 1 1 182.267 -0.039 10 30 ABEEMO C#CCNC(=O)[C@@H](C)[NH+]1CCC1 306528492 572694260 /nfs/dbraw/zinc/69/42/60/572694260.db2.gz AYKGHYMXJKUOAL-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CCC[N@H+](C)[C@H](C)C(N)=O 307628011 572695356 /nfs/dbraw/zinc/69/53/56/572695356.db2.gz SCELPNHADCFIQF-SSDOTTSWSA-N 1 1 154.213 -0.185 10 30 ABEEMO C#CC[N@H+]1C[C@@H](O)C[C@@H](O)C1 306527280 572696589 /nfs/dbraw/zinc/69/65/89/572696589.db2.gz WXJHOJUDHYTFOI-OCAPTIKFSA-N 1 1 155.197 -0.953 10 30 ABEEMO Cn1cnc(CC[NH2+]CCC#N)n1 87766280 572703039 /nfs/dbraw/zinc/70/30/39/572703039.db2.gz YMEVBHILFGXJAC-UHFFFAOYSA-N 1 1 179.227 -0.139 10 30 ABEEMO C#CC[NH2+][C@@]1(CN)CCOC[C@H]1C 301047239 572704768 /nfs/dbraw/zinc/70/47/68/572704768.db2.gz YSQZMPBIKNQKJY-NXEZZACHSA-N 1 1 182.267 -0.037 10 30 ABEEMO CN1CC[C@H]([NH2+]C/C(N)=N/O)C1 70608365 572708304 /nfs/dbraw/zinc/70/83/04/572708304.db2.gz VUGADLSNEZLNAM-LURJTMIESA-N 1 1 172.232 -0.974 10 30 ABEEMO N/C(CN[C@@H]1CC[N@H+]2CCC[C@H]12)=N\O 70608244 572707316 /nfs/dbraw/zinc/70/73/16/572707316.db2.gz KXSOUKQGSJBUSF-HTQZYQBOSA-N 1 1 198.270 -0.441 10 30 ABEEMO N/C(CN[C@H]1CC[N@H+]2CCC[C@@H]12)=N\O 70608247 572707659 /nfs/dbraw/zinc/70/76/59/572707659.db2.gz KXSOUKQGSJBUSF-YUMQZZPRSA-N 1 1 198.270 -0.441 10 30 ABEEMO C#CC[NH2+][C@@H](CC)/C(N)=N/O 70603573 572707786 /nfs/dbraw/zinc/70/77/86/572707786.db2.gz KKVWIQKYGXEYQI-LURJTMIESA-N 1 1 155.201 -0.266 10 30 ABEEMO N/C(CN[C@@H]1CC[N@H+]2CCC[C@@H]12)=N\O 70608245 572708127 /nfs/dbraw/zinc/70/81/27/572708127.db2.gz KXSOUKQGSJBUSF-SFYZADRCSA-N 1 1 198.270 -0.441 10 30 ABEEMO C[N@H+]1CC[C@H](NC/C(N)=N/O)C1 70608365 572708300 /nfs/dbraw/zinc/70/83/00/572708300.db2.gz VUGADLSNEZLNAM-LURJTMIESA-N 1 1 172.232 -0.974 10 30 ABEEMO C#CC[NH2+][C@H](CC)/C(N)=N/O 70603574 572708425 /nfs/dbraw/zinc/70/84/25/572708425.db2.gz KKVWIQKYGXEYQI-ZCFIWIBFSA-N 1 1 155.201 -0.266 10 30 ABEEMO C=CC[N@H+](C)[C@@H]1COC[C@@H]1O 306676472 572708761 /nfs/dbraw/zinc/70/87/61/572708761.db2.gz WDLOSVUIHZXNTD-SFYZADRCSA-N 1 1 157.213 -0.136 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C[C@](C)(O)CO 85254072 572709129 /nfs/dbraw/zinc/70/91/29/572709129.db2.gz SARAIFSEGMKAGR-YUMQZZPRSA-N 1 1 172.228 -0.379 10 30 ABEEMO C[N@H+]1CC[C@@H](NC/C(N)=N/O)C1 70608366 572709315 /nfs/dbraw/zinc/70/93/15/572709315.db2.gz VUGADLSNEZLNAM-ZCFIWIBFSA-N 1 1 172.232 -0.974 10 30 ABEEMO CN1CC[C@@H]([NH2+]C/C(N)=N/O)C1 70608366 572709318 /nfs/dbraw/zinc/70/93/18/572709318.db2.gz VUGADLSNEZLNAM-ZCFIWIBFSA-N 1 1 172.232 -0.974 10 30 ABEEMO C[C@H](C#N)C[NH2+]C[C@H](O)CO 85248039 572709566 /nfs/dbraw/zinc/70/95/66/572709566.db2.gz YTLFNQVKKMZMSS-RQJHMYQMSA-N 1 1 158.201 -0.911 10 30 ABEEMO C[C@@H](C#N)C[NH2+]C[C@H](O)CO 85248041 572709684 /nfs/dbraw/zinc/70/96/84/572709684.db2.gz YTLFNQVKKMZMSS-BQBZGAKWSA-N 1 1 158.201 -0.911 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@@](C)(O)CO 85254079 572709801 /nfs/dbraw/zinc/70/98/01/572709801.db2.gz SARAIFSEGMKAGR-HTQZYQBOSA-N 1 1 172.228 -0.379 10 30 ABEEMO C=C1C[C@H]2[C@@H](O)C[C@H](O)C[N@@H+]2C1 306699084 572710242 /nfs/dbraw/zinc/71/02/42/572710242.db2.gz HVPSWUMLRWLQOB-CIUDSAMLSA-N 1 1 169.224 -0.258 10 30 ABEEMO CC[C@@H](CC#N)[NH2+]C[C@@H](O)CO 85248477 572710295 /nfs/dbraw/zinc/71/02/95/572710295.db2.gz XJNPZQMIPXLMPG-JGVFFNPUSA-N 1 1 172.228 -0.379 10 30 ABEEMO C[C@@H](C#N)C[NH2+]C[C@@H](O)CO 85248044 572710395 /nfs/dbraw/zinc/71/03/95/572710395.db2.gz YTLFNQVKKMZMSS-NKWVEPMBSA-N 1 1 158.201 -0.911 10 30 ABEEMO N/C(CN[C@H]1CC[N@H+]2CCC[C@H]12)=N\O 70608246 572710483 /nfs/dbraw/zinc/71/04/83/572710483.db2.gz KXSOUKQGSJBUSF-JGVFFNPUSA-N 1 1 198.270 -0.441 10 30 ABEEMO C[C@H](C#N)C[NH2+]C[C@@H](O)CO 85248043 572710557 /nfs/dbraw/zinc/71/05/57/572710557.db2.gz YTLFNQVKKMZMSS-RNFRBKRXSA-N 1 1 158.201 -0.911 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@](C)(O)CO 85254074 572710841 /nfs/dbraw/zinc/71/08/41/572710841.db2.gz SARAIFSEGMKAGR-SFYZADRCSA-N 1 1 172.228 -0.379 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C[C@@H](O)CO 85248251 572711026 /nfs/dbraw/zinc/71/10/26/572711026.db2.gz BACPPSFPWXMPJO-NKWVEPMBSA-N 1 1 158.201 -0.769 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@@H](O)CO 85248253 572711773 /nfs/dbraw/zinc/71/17/73/572711773.db2.gz BACPPSFPWXMPJO-RNFRBKRXSA-N 1 1 158.201 -0.769 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C[C@@](C)(O)CO 85254077 572712153 /nfs/dbraw/zinc/71/21/53/572712153.db2.gz SARAIFSEGMKAGR-JGVFFNPUSA-N 1 1 172.228 -0.379 10 30 ABEEMO CC[C@H](CC#N)[NH2+]C[C@@H](O)CO 85248479 572712372 /nfs/dbraw/zinc/71/23/72/572712372.db2.gz XJNPZQMIPXLMPG-HTQZYQBOSA-N 1 1 172.228 -0.379 10 30 ABEEMO C#CC[N@H+]1C[C@@H](OC)C[C@@H]1CO 306653779 572716091 /nfs/dbraw/zinc/71/60/91/572716091.db2.gz GXWKQLJIKUZSTD-BDAKNGLRSA-N 1 1 169.224 -0.299 10 30 ABEEMO C#CCC(=O)NCC(F)(F)C[NH3+] 236180386 572721166 /nfs/dbraw/zinc/72/11/66/572721166.db2.gz VGAGXEHELGAMJA-UHFFFAOYSA-N 1 1 176.166 -0.280 10 30 ABEEMO C[C@H](O)C[N@@H+](CCO)C[C@@H]1CO1 308110253 572733959 /nfs/dbraw/zinc/73/39/59/572733959.db2.gz JTGQFDCEFLIXSP-JGVFFNPUSA-N 1 1 175.228 -0.940 10 30 ABEEMO C[C@@H](O)C[N@@H+](CCO)C[C@@H]1CO1 308110252 572734006 /nfs/dbraw/zinc/73/40/06/572734006.db2.gz JTGQFDCEFLIXSP-HTQZYQBOSA-N 1 1 175.228 -0.940 10 30 ABEEMO N/C(NCCOCC1CC1)=[NH+]\O 236191518 572734041 /nfs/dbraw/zinc/73/40/41/572734041.db2.gz IITKKSDUJWBMJE-UHFFFAOYSA-N 1 1 173.216 -0.294 10 30 ABEEMO N/C(NCCOCC(F)F)=[NH+]\O 236191397 572735465 /nfs/dbraw/zinc/73/54/65/572735465.db2.gz ZQWPGRVYZZTMAK-UHFFFAOYSA-N 1 1 183.158 -0.438 10 30 ABEEMO C[C@H](O)C[N@@H+](CCO)CCC=O 308106909 572737518 /nfs/dbraw/zinc/73/75/18/572737518.db2.gz IHIDIYFZCZNKLZ-QMMMGPOBSA-N 1 1 175.228 -0.750 10 30 ABEEMO C#CCNC(=O)C[N@H+]1CCC(=C)C1 688689074 572739197 /nfs/dbraw/zinc/73/91/97/572739197.db2.gz DZEMHZPNTUHNHC-UHFFFAOYSA-N 1 1 178.235 -0.002 10 30 ABEEMO C#CCNC(=O)C[N@@H+]1CCC(=C)C1 688689074 572739201 /nfs/dbraw/zinc/73/92/01/572739201.db2.gz DZEMHZPNTUHNHC-UHFFFAOYSA-N 1 1 178.235 -0.002 10 30 ABEEMO C=CC[NH2+]Cc1cn(CCO)nn1 85418708 572739387 /nfs/dbraw/zinc/73/93/87/572739387.db2.gz HDUJKAYUQUWTSH-UHFFFAOYSA-N 1 1 182.227 -0.454 10 30 ABEEMO CC(C)(Cl)[C@@H]([NH3+])C(=O)NO 215027546 572739512 /nfs/dbraw/zinc/73/95/12/572739512.db2.gz YRHZKHPZLRTSSM-VKHMYHEASA-N 1 1 166.608 -0.164 10 30 ABEEMO C=CC[NH2+]Cc1cn(CCCO)nn1 85418971 572740960 /nfs/dbraw/zinc/74/09/60/572740960.db2.gz KGFDDJILHKKWNC-UHFFFAOYSA-N 1 1 196.254 -0.064 10 30 ABEEMO Cc1nnc(CN(C)/C(N)=[NH+]/O)[nH]1 70819240 572743506 /nfs/dbraw/zinc/74/35/06/572743506.db2.gz QZQSSOQBVYIIIX-UHFFFAOYSA-N 1 1 184.203 -0.751 10 30 ABEEMO COCCC(N)=[NH+]OCCO 307906993 572745543 /nfs/dbraw/zinc/74/55/43/572745543.db2.gz SIRAWDFFDSPOPB-UHFFFAOYSA-N 1 1 162.189 -0.696 10 30 ABEEMO C[C@H]1CCC[N@H+]1CCC(=O)ONN 85496258 572750753 /nfs/dbraw/zinc/75/07/53/572750753.db2.gz RIWANQNVXKKCKY-ZETCQYMHSA-N 1 1 187.243 -0.218 10 30 ABEEMO N#CCN1CCC[N@H+](CCO)CC1 70913812 572751127 /nfs/dbraw/zinc/75/11/27/572751127.db2.gz WKYGXIWPGTXNRG-UHFFFAOYSA-N 1 1 183.255 -0.490 10 30 ABEEMO CC(C)[N@@H+](C)CCC(=O)ONN 85496346 572752891 /nfs/dbraw/zinc/75/28/91/572752891.db2.gz WXCGPIVUOALUPH-UHFFFAOYSA-N 1 1 175.232 -0.362 10 30 ABEEMO C[C@@H]1CCC[N@H+]1CCC(=O)ONN 85496255 572753333 /nfs/dbraw/zinc/75/33/33/572753333.db2.gz RIWANQNVXKKCKY-SSDOTTSWSA-N 1 1 187.243 -0.218 10 30 ABEEMO C[N@@H+](CCC(=O)ONN)CC1CC1 85496658 572753989 /nfs/dbraw/zinc/75/39/89/572753989.db2.gz UQYVRUOTUUURHB-UHFFFAOYSA-N 1 1 187.243 -0.360 10 30 ABEEMO Cc1[nH+]ccn1CCC(=O)ONN 85497303 572754513 /nfs/dbraw/zinc/75/45/13/572754513.db2.gz BEGWJCZQFBDUQK-UHFFFAOYSA-N 1 1 184.199 -0.497 10 30 ABEEMO CCc1[nH+]ccn1CCC(=O)ONN 85497435 572754865 /nfs/dbraw/zinc/75/48/65/572754865.db2.gz XFRKUPDNCAOJRW-UHFFFAOYSA-N 1 1 198.226 -0.243 10 30 ABEEMO Cc1[nH+]cn(CCC(=O)ONN)c1C 85497396 572754824 /nfs/dbraw/zinc/75/48/24/572754824.db2.gz BEPMZGLCVUBNFP-UHFFFAOYSA-N 1 1 198.226 -0.188 10 30 ABEEMO CC(C)C[N@@H+](C)CCC(=O)ONN 85496454 572754993 /nfs/dbraw/zinc/75/49/93/572754993.db2.gz GBGHHTOGTSLZKV-UHFFFAOYSA-N 1 1 189.259 -0.114 10 30 ABEEMO C[C@H]1CC[N@@H+](CCC(=O)ONN)C1 85496665 572755080 /nfs/dbraw/zinc/75/50/80/572755080.db2.gz WWFGZEJDESJBPT-ZETCQYMHSA-N 1 1 187.243 -0.360 10 30 ABEEMO C[C@@H]1CC[N@@H+](CCC(=O)ONN)C1 85496662 572755352 /nfs/dbraw/zinc/75/53/52/572755352.db2.gz WWFGZEJDESJBPT-SSDOTTSWSA-N 1 1 187.243 -0.360 10 30 ABEEMO CCC[N@@H+](C)CCC(=O)ONN 85496447 572755661 /nfs/dbraw/zinc/75/56/61/572755661.db2.gz HUURJEVVUOAHQT-UHFFFAOYSA-N 1 1 175.232 -0.360 10 30 ABEEMO CC[N@@H+](C)CCC(=O)ONN 85496431 572755750 /nfs/dbraw/zinc/75/57/50/572755750.db2.gz QGCLTOXSKIVOOX-UHFFFAOYSA-N 1 1 161.205 -0.750 10 30 ABEEMO C#CCC[N@H+](C)C[C@H](O)C[NH3+] 307923233 572758672 /nfs/dbraw/zinc/75/86/72/572758672.db2.gz NPPQXNKBGIONIF-MRVPVSSYSA-N 1 1 156.229 -0.739 10 30 ABEEMO C#CCCN(C)C[C@H](O)C[NH3+] 307923233 572758676 /nfs/dbraw/zinc/75/86/76/572758676.db2.gz NPPQXNKBGIONIF-MRVPVSSYSA-N 1 1 156.229 -0.739 10 30 ABEEMO C#CCC[N@H+](C)C[C@@H](O)C[NH3+] 307923234 572759897 /nfs/dbraw/zinc/75/98/97/572759897.db2.gz NPPQXNKBGIONIF-QMMMGPOBSA-N 1 1 156.229 -0.739 10 30 ABEEMO C#CCCN(C)C[C@@H](O)C[NH3+] 307923234 572759900 /nfs/dbraw/zinc/75/99/00/572759900.db2.gz NPPQXNKBGIONIF-QMMMGPOBSA-N 1 1 156.229 -0.739 10 30 ABEEMO C=C(C)CN(C)C[C@H](O)C[NH3+] 307917404 572765909 /nfs/dbraw/zinc/76/59/09/572765909.db2.gz BUPKDECGJMDFMJ-MRVPVSSYSA-N 1 1 158.245 -0.186 10 30 ABEEMO C#CCCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 307758532 572766045 /nfs/dbraw/zinc/76/60/45/572766045.db2.gz OYHNWCNDYZJXHZ-AOOOYVTPSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C(C)CN(C)C[C@@H](O)C[NH3+] 307917405 572766313 /nfs/dbraw/zinc/76/63/13/572766313.db2.gz BUPKDECGJMDFMJ-QMMMGPOBSA-N 1 1 158.245 -0.186 10 30 ABEEMO N#CCNC(=O)C[NH2+]CCF 307918664 572770308 /nfs/dbraw/zinc/77/03/08/572770308.db2.gz FHWQWCVDEZWNAY-UHFFFAOYSA-N 1 1 159.164 -0.815 10 30 ABEEMO C#C[C@]1(O)CC[N@H+](C[C@H](C)CO)C1 307753243 572772187 /nfs/dbraw/zinc/77/21/87/572772187.db2.gz VBANYUHTEOCFIL-UWVGGRQHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=CC[NH2+][C@H](CN)CC(=O)NC 85624144 572779898 /nfs/dbraw/zinc/77/98/98/572779898.db2.gz PRWXTBJHACDCGR-ZETCQYMHSA-N 1 1 171.244 -0.775 10 30 ABEEMO C[C@@H](C#N)C[N@H+](C)CC[C@H](O)CO 308118879 572776214 /nfs/dbraw/zinc/77/62/14/572776214.db2.gz BXYNNUABMPAMTE-IUCAKERBSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@@H](C#N)C[N@@H+](C)CC[C@H](O)CO 308118879 572776217 /nfs/dbraw/zinc/77/62/17/572776217.db2.gz BXYNNUABMPAMTE-IUCAKERBSA-N 1 1 186.255 -0.179 10 30 ABEEMO C=CC[NH2+][C@@H](CN)CC(=O)N(C)C 85627510 572777222 /nfs/dbraw/zinc/77/72/22/572777222.db2.gz RQLQMCRORWIZPZ-MRVPVSSYSA-N 1 1 185.271 -0.432 10 30 ABEEMO C=CCC[N@H+](C)C[C@H](O)C[NH3+] 307929657 572777691 /nfs/dbraw/zinc/77/76/91/572777691.db2.gz URDKCLJPIXCYQR-MRVPVSSYSA-N 1 1 158.245 -0.186 10 30 ABEEMO C=CCC[N@H+](C)C[C@@H](O)C[NH3+] 307929658 572778157 /nfs/dbraw/zinc/77/81/57/572778157.db2.gz URDKCLJPIXCYQR-QMMMGPOBSA-N 1 1 158.245 -0.186 10 30 ABEEMO C=CC[NH2+][C@@H](CN)CC(=O)NCC 85625098 572778259 /nfs/dbraw/zinc/77/82/59/572778259.db2.gz RZSGYKHSEZJAJK-MRVPVSSYSA-N 1 1 185.271 -0.385 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@@H]2C[C@H]2CO)C1 307734601 572778285 /nfs/dbraw/zinc/77/82/85/572778285.db2.gz VVXJDSHSMKWRAS-AEJSXWLSSA-N 1 1 181.235 -0.563 10 30 ABEEMO C=CC[NH2+][C@@H](CN)CC(=O)NC 85624148 572778595 /nfs/dbraw/zinc/77/85/95/572778595.db2.gz PRWXTBJHACDCGR-SSDOTTSWSA-N 1 1 171.244 -0.775 10 30 ABEEMO C=CC[NH2+][C@H](CN)CC(=O)NC1CC1 85626472 572778660 /nfs/dbraw/zinc/77/86/60/572778660.db2.gz LYYTYEWABJPKHR-VIFPVBQESA-N 1 1 197.282 -0.242 10 30 ABEEMO C=CC[NH2+][C@H](CN)CC(=O)NCC 85625093 572778802 /nfs/dbraw/zinc/77/88/02/572778802.db2.gz RZSGYKHSEZJAJK-QMMMGPOBSA-N 1 1 185.271 -0.385 10 30 ABEEMO C=CC[NH2+][C@H](CN)CC(=O)N(C)C 85627507 572780057 /nfs/dbraw/zinc/78/00/57/572780057.db2.gz RQLQMCRORWIZPZ-QMMMGPOBSA-N 1 1 185.271 -0.432 10 30 ABEEMO C=CC[NH2+][C@@H](CN)CC(=O)NC1CC1 85626478 572780621 /nfs/dbraw/zinc/78/06/21/572780621.db2.gz LYYTYEWABJPKHR-SECBINFHSA-N 1 1 197.282 -0.242 10 30 ABEEMO C#C[C@H](Cn1c[nH+]c(C)c1C)NN 306885159 572780671 /nfs/dbraw/zinc/78/06/71/572780671.db2.gz MYAQKEGVWODACD-SECBINFHSA-N 1 1 178.239 -0.035 10 30 ABEEMO O=CCC[N@H+]1CCC[C@@H]2C(=O)NC[C@H]21 299999480 572782415 /nfs/dbraw/zinc/78/24/15/572782415.db2.gz VSOUNIUBTOMLQT-DTWKUNHWSA-N 1 1 196.250 -0.214 10 30 ABEEMO O=CCC[N@H+]1CCC[C@H]2C(=O)NC[C@H]21 299999481 572783162 /nfs/dbraw/zinc/78/31/62/572783162.db2.gz VSOUNIUBTOMLQT-RKDXNWHRSA-N 1 1 196.250 -0.214 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@H]2C[C@H]2CO)C1 307734603 572784414 /nfs/dbraw/zinc/78/44/14/572784414.db2.gz VVXJDSHSMKWRAS-GUBZILKMSA-N 1 1 181.235 -0.563 10 30 ABEEMO C=C(Cl)C[NH2+]C(CO)(CO)CO 236493979 572785599 /nfs/dbraw/zinc/78/55/99/572785599.db2.gz ZROSOUCRLJOADP-UHFFFAOYSA-N 1 1 195.646 -0.956 10 30 ABEEMO C#CC[NH2+]CC(=O)Cc1csnn1 308129870 572785856 /nfs/dbraw/zinc/78/58/56/572785856.db2.gz DBKSZOOFKKXLJS-UHFFFAOYSA-N 1 1 195.247 -0.128 10 30 ABEEMO C[N@@H+]1C[C@H](O)C[C@@H]1CC#N 141593355 572787319 /nfs/dbraw/zinc/78/73/19/572787319.db2.gz XRWRNWVGQNGXIX-NKWVEPMBSA-N 1 1 140.186 -0.035 10 30 ABEEMO C[N@H+]1C[C@H](O)C[C@@H]1CC#N 141593355 572787320 /nfs/dbraw/zinc/78/73/20/572787320.db2.gz XRWRNWVGQNGXIX-NKWVEPMBSA-N 1 1 140.186 -0.035 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@@H]2C[C@@H]2CO)C1 307734602 572788742 /nfs/dbraw/zinc/78/87/42/572788742.db2.gz VVXJDSHSMKWRAS-BBBLOLIVSA-N 1 1 181.235 -0.563 10 30 ABEEMO COCCOCC[N@@H+](C)C[C@@H]1CO1 308131566 572788798 /nfs/dbraw/zinc/78/87/98/572788798.db2.gz FEEBDAXBZCOLLL-SECBINFHSA-N 1 1 189.255 -0.020 10 30 ABEEMO N#CC(=NNC(N)=[NH2+])c1ccco1 141612641 572790756 /nfs/dbraw/zinc/79/07/56/572790756.db2.gz UAPUBMPTVGDYCE-VZUCSPMQSA-N 1 1 177.167 -0.219 10 30 ABEEMO C#CC[C@@H](O)[C@H]1CN2CCC[N@@H+]1CC2 306816202 572791177 /nfs/dbraw/zinc/79/11/77/572791177.db2.gz DIAQYHUCLDWLTH-GHMZBOCLSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@@H](O)[C@H]1C[N@H+]2CCCN1CC2 306816202 572791183 /nfs/dbraw/zinc/79/11/83/572791183.db2.gz DIAQYHUCLDWLTH-GHMZBOCLSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@@H](O)[C@H]1C[N@@H+]2CCCN1CC2 306816202 572791189 /nfs/dbraw/zinc/79/11/89/572791189.db2.gz DIAQYHUCLDWLTH-GHMZBOCLSA-N 1 1 194.278 -0.240 10 30 ABEEMO C=CC[N@@H+]1CCOC[C@@H](O)C1 307714006 572792483 /nfs/dbraw/zinc/79/24/83/572792483.db2.gz CZFPVDXSDTWABW-QMMMGPOBSA-N 1 1 157.213 -0.135 10 30 ABEEMO CC#CC[N@H+]1CC[C@@H](O)[C@@H](CO)C1 306848513 572792512 /nfs/dbraw/zinc/79/25/12/572792512.db2.gz LPLOTAFNSNMFCO-NXEZZACHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=C[C@H](NN)[C@@H]1C[N@@H+]2CCCN1CC2 306848647 572800015 /nfs/dbraw/zinc/80/00/15/572800015.db2.gz MVBLSAUUXBOLDL-UWVGGRQHSA-N 1 1 196.298 -0.606 10 30 ABEEMO C#C[C@]1(O)CC[N@H+]([C@@H](C)[C@H](C)O)C1 307758948 572800255 /nfs/dbraw/zinc/80/02/55/572800255.db2.gz QGEWVLDUBRNDKR-GUBZILKMSA-N 1 1 183.251 -0.174 10 30 ABEEMO C#C[C@H](COC)[NH2+][C@@H](C)C(N)=O 307940447 572802449 /nfs/dbraw/zinc/80/24/49/572802449.db2.gz WUFSYJUIEZXOLR-NKWVEPMBSA-N 1 1 170.212 -0.902 10 30 ABEEMO C#C[C@@H](COC)[NH2+][C@H](C)C(N)=O 307940449 572803572 /nfs/dbraw/zinc/80/35/72/572803572.db2.gz WUFSYJUIEZXOLR-RQJHMYQMSA-N 1 1 170.212 -0.902 10 30 ABEEMO C#C[C@H](COC)[NH2+][C@H](C)C(N)=O 307940448 572803704 /nfs/dbraw/zinc/80/37/04/572803704.db2.gz WUFSYJUIEZXOLR-RNFRBKRXSA-N 1 1 170.212 -0.902 10 30 ABEEMO C#C[C@@H](COC)[NH2+][C@@H](C)C(N)=O 307940446 572804014 /nfs/dbraw/zinc/80/40/14/572804014.db2.gz WUFSYJUIEZXOLR-BQBZGAKWSA-N 1 1 170.212 -0.902 10 30 ABEEMO C=C[C@@H](NN)[C@@H]1C[N@@H+]2CCCN1CC2 306848649 572804462 /nfs/dbraw/zinc/80/44/62/572804462.db2.gz MVBLSAUUXBOLDL-ZJUUUORDSA-N 1 1 196.298 -0.606 10 30 ABEEMO C#CC[N@H+](CC)C[C@@H](N)C(=O)OC 308132844 572806111 /nfs/dbraw/zinc/80/61/11/572806111.db2.gz GCDJVVHAEFUXJI-MRVPVSSYSA-N 1 1 184.239 -0.558 10 30 ABEEMO CN(CC#N)C(=O)C[NH+]1CCC1 308137489 572808889 /nfs/dbraw/zinc/80/88/89/572808889.db2.gz FFCFPYORTUADBX-UHFFFAOYSA-N 1 1 167.212 -0.326 10 30 ABEEMO C#CCC(=O)N1CC[NH+](CCO)CC1 236526493 572808997 /nfs/dbraw/zinc/80/89/97/572808997.db2.gz YKJDYYJECBJCAD-UHFFFAOYSA-N 1 1 196.250 -0.854 10 30 ABEEMO CC#CC[N@H+]1CC[C@H](O)[C@H](CO)C1 306848514 572809922 /nfs/dbraw/zinc/80/99/22/572809922.db2.gz LPLOTAFNSNMFCO-UWVGGRQHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CC[N@H+]1CC[C@H](O)[C@H](CO)C1 306864111 572812875 /nfs/dbraw/zinc/81/28/75/572812875.db2.gz JXRSLHABWCJRCI-IUCAKERBSA-N 1 1 169.224 -0.705 10 30 ABEEMO C#CC[C@H](O)[C@H]1CN2CCC[N@@H+]1CC2 306816210 572814049 /nfs/dbraw/zinc/81/40/49/572814049.db2.gz DIAQYHUCLDWLTH-MNOVXSKESA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@H+]2CCCN1CC2 306816210 572814051 /nfs/dbraw/zinc/81/40/51/572814051.db2.gz DIAQYHUCLDWLTH-MNOVXSKESA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@H](O)[C@H]1C[N@@H+]2CCCN1CC2 306816210 572814053 /nfs/dbraw/zinc/81/40/53/572814053.db2.gz DIAQYHUCLDWLTH-MNOVXSKESA-N 1 1 194.278 -0.240 10 30 ABEEMO C=CCC[N@H+](C)C[C@H](N)C(=O)OC 308135980 572817800 /nfs/dbraw/zinc/81/78/00/572817800.db2.gz IGVUTBXAZQJOLZ-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO C#CC[N@H+](C)[C@H]1C[C@H]1CO 306950971 572818352 /nfs/dbraw/zinc/81/83/52/572818352.db2.gz FYKKCTOMOACKGQ-YUMQZZPRSA-N 1 1 139.198 -0.068 10 30 ABEEMO C=CCC[N@H+](C)C[C@@H](N)C(=O)OC 308135979 572819259 /nfs/dbraw/zinc/81/92/59/572819259.db2.gz IGVUTBXAZQJOLZ-MRVPVSSYSA-N 1 1 186.255 -0.005 10 30 ABEEMO C#CCNC(=O)C[N@@H+]1C[C@H]2C[C@H]2C1 306968279 572820841 /nfs/dbraw/zinc/82/08/41/572820841.db2.gz HOITYJGJBQWQSL-DTORHVGOSA-N 1 1 178.235 -0.313 10 30 ABEEMO CC#CC[N@H+]1CC[C@@H](O)[C@H](CO)C1 306848515 572821740 /nfs/dbraw/zinc/82/17/40/572821740.db2.gz LPLOTAFNSNMFCO-VHSXEESVSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CC[C@H](O)[C@@H]1CN2CCC[N@@H+]1CC2 306816217 572821771 /nfs/dbraw/zinc/82/17/71/572821771.db2.gz DIAQYHUCLDWLTH-QWRGUYRKSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@H+]2CCCN1CC2 306816217 572821773 /nfs/dbraw/zinc/82/17/73/572821773.db2.gz DIAQYHUCLDWLTH-QWRGUYRKSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@H](O)[C@@H]1C[N@@H+]2CCCN1CC2 306816217 572821776 /nfs/dbraw/zinc/82/17/76/572821776.db2.gz DIAQYHUCLDWLTH-QWRGUYRKSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[N@H+]1CC[C@@H](O)[C@@H](CO)C1 306864112 572822018 /nfs/dbraw/zinc/82/20/18/572822018.db2.gz JXRSLHABWCJRCI-RKDXNWHRSA-N 1 1 169.224 -0.705 10 30 ABEEMO C#CC[C@@H](O)[C@@H]1CN2CCC[N@@H+]1CC2 306816221 572823210 /nfs/dbraw/zinc/82/32/10/572823210.db2.gz DIAQYHUCLDWLTH-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@@H](O)[C@@H]1C[N@H+]2CCCN1CC2 306816221 572823214 /nfs/dbraw/zinc/82/32/14/572823214.db2.gz DIAQYHUCLDWLTH-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CC[C@@H](O)[C@@H]1C[N@@H+]2CCCN1CC2 306816221 572823217 /nfs/dbraw/zinc/82/32/17/572823217.db2.gz DIAQYHUCLDWLTH-WDEREUQCSA-N 1 1 194.278 -0.240 10 30 ABEEMO C#CCC[N@@H+]1C[C@H]2C(=O)NC(=O)[C@H]2C1 306889686 572823570 /nfs/dbraw/zinc/82/35/70/572823570.db2.gz XQLRINURBQOBSN-OCAPTIKFSA-N 1 1 192.218 -0.786 10 30 ABEEMO CCS(=O)(=O)CCC(N)=[NH+]OC 308141070 572825804 /nfs/dbraw/zinc/82/58/04/572825804.db2.gz HLOOUCUMSIJHNV-UHFFFAOYSA-N 1 1 194.256 -0.270 10 30 ABEEMO C#CC[N@H+](C)[C@H]1C[C@@H]1CO 306950970 572826943 /nfs/dbraw/zinc/82/69/43/572826943.db2.gz FYKKCTOMOACKGQ-SFYZADRCSA-N 1 1 139.198 -0.068 10 30 ABEEMO C#C[C@H](C)NC(=O)C[NH+]1CCC1 306963904 572826447 /nfs/dbraw/zinc/82/64/47/572826447.db2.gz LZJIPWCTSAMDIK-QMMMGPOBSA-N 1 1 166.224 -0.170 10 30 ABEEMO C#CC[N@@H+]1CCOC[C@H](O)C1 306950311 572826580 /nfs/dbraw/zinc/82/65/80/572826580.db2.gz YMLYTRJBOZHINS-MRVPVSSYSA-N 1 1 155.197 -0.687 10 30 ABEEMO C#CCCC[N@@H+]1CCNC[C@H](O)C1 306962512 572828882 /nfs/dbraw/zinc/82/88/82/572828882.db2.gz KHAHARFPGFBBHE-JTQLQIEISA-N 1 1 182.267 -0.334 10 30 ABEEMO C#CCCCN1CC[NH2+]C[C@H](O)C1 306962512 572828885 /nfs/dbraw/zinc/82/88/85/572828885.db2.gz KHAHARFPGFBBHE-JTQLQIEISA-N 1 1 182.267 -0.334 10 30 ABEEMO C#CCC[N@@H+]1CC[C@](O)(CO)C1 306997903 572828993 /nfs/dbraw/zinc/82/89/93/572828993.db2.gz ANTLNKJBUVRSQC-SECBINFHSA-N 1 1 169.224 -0.561 10 30 ABEEMO C#CCC[N@H+]1CC[C@@H](O)[C@H](CO)C1 306905035 572829291 /nfs/dbraw/zinc/82/92/91/572829291.db2.gz KPEIODCGCUVADG-VHSXEESVSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=C1C[C@@H]2[C@@H](O)C[C@@H](O)C[N@@H+]2C1 306963563 572829741 /nfs/dbraw/zinc/82/97/41/572829741.db2.gz HVPSWUMLRWLQOB-HLTSFMKQSA-N 1 1 169.224 -0.258 10 30 ABEEMO C#CCC[N@@H+]1CC[C@@](O)(CO)C1 306997904 572830362 /nfs/dbraw/zinc/83/03/62/572830362.db2.gz ANTLNKJBUVRSQC-VIFPVBQESA-N 1 1 169.224 -0.561 10 30 ABEEMO C#CCC[N@H+]1CC[C@H](O)[C@H](CO)C1 306905034 572832321 /nfs/dbraw/zinc/83/23/21/572832321.db2.gz KPEIODCGCUVADG-UWVGGRQHSA-N 1 1 183.251 -0.315 10 30 ABEEMO C=C1C[C@@H]2[C@H](O)C[C@H](O)C[N@@H+]2C1 306963562 572835032 /nfs/dbraw/zinc/83/50/32/572835032.db2.gz HVPSWUMLRWLQOB-DJLDLDEBSA-N 1 1 169.224 -0.258 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nnc([C@@H](O)CO)o1 238583943 572835047 /nfs/dbraw/zinc/83/50/47/572835047.db2.gz JEEIFEBTNZDMDO-RITPCOANSA-N 1 1 197.194 -0.882 10 30 ABEEMO C#C[C@@H](C)NC(=O)C[NH+]1CCC1 306963902 572835141 /nfs/dbraw/zinc/83/51/41/572835141.db2.gz LZJIPWCTSAMDIK-MRVPVSSYSA-N 1 1 166.224 -0.170 10 30 ABEEMO CO[C@H]1CN(/C(N)=[NH+]/O)C[C@@H]1OC 234866834 572835788 /nfs/dbraw/zinc/83/57/88/572835788.db2.gz XFIDPBMENAUYHX-WDSKDSINSA-N 1 1 189.215 -0.964 10 30 ABEEMO CO[C@@H]1C[C@H](CO)[N@H+](CC=O)C1 307955711 572835927 /nfs/dbraw/zinc/83/59/27/572835927.db2.gz FLDGZTZYRCSWEP-HTQZYQBOSA-N 1 1 173.212 -0.733 10 30 ABEEMO CO[C@@H]1C[C@H](CO)[N@@H+](CC=O)C1 307955711 572835932 /nfs/dbraw/zinc/83/59/32/572835932.db2.gz FLDGZTZYRCSWEP-HTQZYQBOSA-N 1 1 173.212 -0.733 10 30 ABEEMO CO[C@H]1C[C@H](CO)[N@H+](CC=O)C1 307955713 572835954 /nfs/dbraw/zinc/83/59/54/572835954.db2.gz FLDGZTZYRCSWEP-SFYZADRCSA-N 1 1 173.212 -0.733 10 30 ABEEMO CO[C@H]1C[C@H](CO)[N@@H+](CC=O)C1 307955713 572835956 /nfs/dbraw/zinc/83/59/56/572835956.db2.gz FLDGZTZYRCSWEP-SFYZADRCSA-N 1 1 173.212 -0.733 10 30 ABEEMO C[C@@H](CC#N)[N@H+](C)CC[C@H](O)CO 308143186 572836649 /nfs/dbraw/zinc/83/66/49/572836649.db2.gz WCNXIONIZHGRCP-IUCAKERBSA-N 1 1 186.255 -0.036 10 30 ABEEMO C[C@H](CC#N)[N@H+](C)CC[C@@H](O)CO 308143187 572836415 /nfs/dbraw/zinc/83/64/15/572836415.db2.gz WCNXIONIZHGRCP-RKDXNWHRSA-N 1 1 186.255 -0.036 10 30 ABEEMO C[C@H](CC#N)[N@@H+](C)CC[C@@H](O)CO 308143187 572836418 /nfs/dbraw/zinc/83/64/18/572836418.db2.gz WCNXIONIZHGRCP-RKDXNWHRSA-N 1 1 186.255 -0.036 10 30 ABEEMO C[C@@H](CC#N)[N@@H+](C)CC[C@H](O)CO 308143186 572836651 /nfs/dbraw/zinc/83/66/51/572836651.db2.gz WCNXIONIZHGRCP-IUCAKERBSA-N 1 1 186.255 -0.036 10 30 ABEEMO C#CC[N@H+](C)[C@@H]1C[C@@H]1CO 306950968 572836738 /nfs/dbraw/zinc/83/67/38/572836738.db2.gz FYKKCTOMOACKGQ-HTQZYQBOSA-N 1 1 139.198 -0.068 10 30 ABEEMO C[C@@H](CC#N)[NH2+][C@H](CO)CCO 307955749 572837504 /nfs/dbraw/zinc/83/75/04/572837504.db2.gz RCDUXHOMMWDCOW-YUMQZZPRSA-N 1 1 172.228 -0.379 10 30 ABEEMO CO[C@H]1C[C@@H](CO)[N@H+](CC=O)C1 307955714 572837917 /nfs/dbraw/zinc/83/79/17/572837917.db2.gz FLDGZTZYRCSWEP-YUMQZZPRSA-N 1 1 173.212 -0.733 10 30 ABEEMO CO[C@H]1C[C@@H](CO)[N@@H+](CC=O)C1 307955714 572837924 /nfs/dbraw/zinc/83/79/24/572837924.db2.gz FLDGZTZYRCSWEP-YUMQZZPRSA-N 1 1 173.212 -0.733 10 30 ABEEMO C[C@H](CC#N)[N@H+](C)CC[C@H](O)CO 308143183 572838174 /nfs/dbraw/zinc/83/81/74/572838174.db2.gz WCNXIONIZHGRCP-BDAKNGLRSA-N 1 1 186.255 -0.036 10 30 ABEEMO C[C@H](CC#N)[N@@H+](C)CC[C@H](O)CO 308143183 572838175 /nfs/dbraw/zinc/83/81/75/572838175.db2.gz WCNXIONIZHGRCP-BDAKNGLRSA-N 1 1 186.255 -0.036 10 30 ABEEMO O[C@H]1C[N@@H+](CCCCS)C[C@H]1O 236574075 572838320 /nfs/dbraw/zinc/83/83/20/572838320.db2.gz PEDSASCWINTALJ-OCAPTIKFSA-N 1 1 191.296 -0.266 10 30 ABEEMO CO[C@@H]1C[C@@H](CO)[N@H+](CC=O)C1 307955712 572838662 /nfs/dbraw/zinc/83/86/62/572838662.db2.gz FLDGZTZYRCSWEP-JGVFFNPUSA-N 1 1 173.212 -0.733 10 30 ABEEMO CO[C@@H]1C[C@@H](CO)[N@@H+](CC=O)C1 307955712 572838664 /nfs/dbraw/zinc/83/86/64/572838664.db2.gz FLDGZTZYRCSWEP-JGVFFNPUSA-N 1 1 173.212 -0.733 10 30 ABEEMO CN(C)N=CC[N@@H+]1CCC[C@H](O)C1 308149767 572843204 /nfs/dbraw/zinc/84/32/04/572843204.db2.gz GJWOFJDZJJIRFL-VIFPVBQESA-N 1 1 185.271 -0.010 10 30 ABEEMO CN(C)N=CC[N@H+]1CCC[C@H](O)C1 308149767 572843206 /nfs/dbraw/zinc/84/32/06/572843206.db2.gz GJWOFJDZJJIRFL-VIFPVBQESA-N 1 1 185.271 -0.010 10 30 ABEEMO CCC#C[C@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 306928681 572843801 /nfs/dbraw/zinc/84/38/01/572843801.db2.gz YXNVROWNAMTRLJ-LPEHRKFASA-N 1 1 183.251 -0.174 10 30 ABEEMO C#CCC[N@H+]1CC[C@H](O)[C@@H](CO)C1 306905036 572846431 /nfs/dbraw/zinc/84/64/31/572846431.db2.gz KPEIODCGCUVADG-ZJUUUORDSA-N 1 1 183.251 -0.315 10 30 ABEEMO C#CCCCN1CC[NH2+]C[C@@H](O)C1 306962513 572847728 /nfs/dbraw/zinc/84/77/28/572847728.db2.gz KHAHARFPGFBBHE-SNVBAGLBSA-N 1 1 182.267 -0.334 10 30 ABEEMO NC(=O)[C@@H]1CC[N@@H+](CCC=O)C1 236254358 572849010 /nfs/dbraw/zinc/84/90/10/572849010.db2.gz MHSUVBUHKAKIAM-SSDOTTSWSA-N 1 1 170.212 -0.617 10 30 ABEEMO C#CCS(=O)(=O)CCC[NH+](C)C 75492835 572851488 /nfs/dbraw/zinc/85/14/88/572851488.db2.gz XTFPPEWCRPTIQJ-UHFFFAOYSA-N 1 1 189.280 -0.014 10 30 ABEEMO C=CCOC[C@@H](O)C[NH2+]CCN 238588669 572851670 /nfs/dbraw/zinc/85/16/70/572851670.db2.gz BSPQJZZBXWEXEV-QMMMGPOBSA-N 1 1 174.244 -0.902 10 30 ABEEMO C=CCNC(=O)C[NH2+]C1COC1 307961201 572852144 /nfs/dbraw/zinc/85/21/44/572852144.db2.gz LJHZDISTHADIAH-UHFFFAOYSA-N 1 1 170.212 -0.723 10 30 ABEEMO CCC#C[C@@H](C)[N@H+]1C[C@H](O)[C@H](O)C1 306928678 572852300 /nfs/dbraw/zinc/85/23/00/572852300.db2.gz YXNVROWNAMTRLJ-BBBLOLIVSA-N 1 1 183.251 -0.174 10 30 ABEEMO C=CCOC[C@H](O)C[NH2+]CCN 238588568 572852659 /nfs/dbraw/zinc/85/26/59/572852659.db2.gz BSPQJZZBXWEXEV-MRVPVSSYSA-N 1 1 174.244 -0.902 10 30 ABEEMO C=C1C[C@@H]2[C@H](O)C[C@@H](O)C[N@@H+]2C1 306963564 572852974 /nfs/dbraw/zinc/85/29/74/572852974.db2.gz HVPSWUMLRWLQOB-IWSPIJDZSA-N 1 1 169.224 -0.258 10 30 ABEEMO C=CCNS(=O)(=O)CC[NH+](C)C 308145715 572852989 /nfs/dbraw/zinc/85/29/89/572852989.db2.gz KBDLWOWCBVIOIP-UHFFFAOYSA-N 1 1 192.284 -0.347 10 30 ABEEMO N#C[C@H]1CCC[C@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 236604223 572853445 /nfs/dbraw/zinc/85/34/45/572853445.db2.gz PAWKSVWGUOMBMA-KYXWUPHJSA-N 1 1 196.250 -0.284 10 30 ABEEMO N#C[C@H]1CCC[C@H]1[N@H+]1C[C@H](O)[C@H](O)C1 236604223 572853448 /nfs/dbraw/zinc/85/34/48/572853448.db2.gz PAWKSVWGUOMBMA-KYXWUPHJSA-N 1 1 196.250 -0.284 10 30 ABEEMO C#C[C@@H](C)NC[C@@H]1C[NH+]2CCN1CC2 306971115 572854407 /nfs/dbraw/zinc/85/44/07/572854407.db2.gz JUCIQBXXHAPISM-GHMZBOCLSA-N 1 1 193.294 -0.403 10 30 ABEEMO C#CC[NH+](CC#C)C[C@@H](O)COC 308145467 572854415 /nfs/dbraw/zinc/85/44/15/572854415.db2.gz AFGMKJBAYLKFTA-SNVBAGLBSA-N 1 1 181.235 -0.438 10 30 ABEEMO N#C[C@H]1CCC[C@@H]1[N@@H+]1C[C@H](O)[C@H](O)C1 236605289 572854466 /nfs/dbraw/zinc/85/44/66/572854466.db2.gz PAWKSVWGUOMBMA-RGOKHQFPSA-N 1 1 196.250 -0.284 10 30 ABEEMO N#C[C@H]1CCC[C@@H]1[N@H+]1C[C@H](O)[C@H](O)C1 236605289 572854469 /nfs/dbraw/zinc/85/44/69/572854469.db2.gz PAWKSVWGUOMBMA-RGOKHQFPSA-N 1 1 196.250 -0.284 10 30 ABEEMO C[C@H](C#N)[C@H](C)[NH2+]C(CO)CO 307961636 572854506 /nfs/dbraw/zinc/85/45/06/572854506.db2.gz XJPQYSNVNIKLNX-RQJHMYQMSA-N 1 1 172.228 -0.523 10 30 ABEEMO C[C@@H](C#N)[C@@H](C)[NH2+]C(CO)CO 307961634 572855387 /nfs/dbraw/zinc/85/53/87/572855387.db2.gz XJPQYSNVNIKLNX-NKWVEPMBSA-N 1 1 172.228 -0.523 10 30 ABEEMO C=C1C[C@@H]2[C@@H](O)C[C@H](O)C[N@@H+]2C1 306963565 572855901 /nfs/dbraw/zinc/85/59/01/572855901.db2.gz HVPSWUMLRWLQOB-YIZRAAEISA-N 1 1 169.224 -0.258 10 30 ABEEMO C[C@H](C#N)[C@@H](C)[NH2+]C(CO)CO 307961635 572856508 /nfs/dbraw/zinc/85/65/08/572856508.db2.gz XJPQYSNVNIKLNX-RNFRBKRXSA-N 1 1 172.228 -0.523 10 30 ABEEMO C[C@H]([NH2+]C(CO)CO)[C@@H](C)C#N 307961633 572856645 /nfs/dbraw/zinc/85/66/45/572856645.db2.gz XJPQYSNVNIKLNX-BQBZGAKWSA-N 1 1 172.228 -0.523 10 30 ABEEMO CNC(=O)C1CC[NH+](CC=O)CC1 50151701 572860400 /nfs/dbraw/zinc/86/04/00/572860400.db2.gz HROWHWHDSOZEPZ-UHFFFAOYSA-N 1 1 184.239 -0.357 10 30 ABEEMO C#C[C@H](C)NC[C@@H]1C[NH+]2CCN1CC2 306971118 572860825 /nfs/dbraw/zinc/86/08/25/572860825.db2.gz JUCIQBXXHAPISM-WDEREUQCSA-N 1 1 193.294 -0.403 10 30 ABEEMO C=CC[N@H+](CC)CCS(N)(=O)=O 307964713 572866334 /nfs/dbraw/zinc/86/63/34/572866334.db2.gz BFHAVCPAHOOMAK-UHFFFAOYSA-N 1 1 192.284 -0.217 10 30 ABEEMO C=CC[N@@H+](CC)CCS(N)(=O)=O 307964713 572866335 /nfs/dbraw/zinc/86/63/35/572866335.db2.gz BFHAVCPAHOOMAK-UHFFFAOYSA-N 1 1 192.284 -0.217 10 30 ABEEMO CC[N@H+](CCC=O)CCOCCO 308156245 572870324 /nfs/dbraw/zinc/87/03/24/572870324.db2.gz UHNPYEAOMNJHGW-UHFFFAOYSA-N 1 1 189.255 -0.094 10 30 ABEEMO CC#CCNC(=O)C[NH+]1CCC1 307037841 572871955 /nfs/dbraw/zinc/87/19/55/572871955.db2.gz PCQRYHFZRCOIMA-UHFFFAOYSA-N 1 1 166.224 -0.168 10 30 ABEEMO COC1C[NH+](C[C@H](C)C(N)=NO)C1 308158559 572877184 /nfs/dbraw/zinc/87/71/84/572877184.db2.gz VIGUCSYLRXJSPS-LURJTMIESA-N 1 1 187.243 -0.301 10 30 ABEEMO CN(C[C@H](N)C#N)C[C@@H]1CCC[N@H+]1C 86189970 572878720 /nfs/dbraw/zinc/87/87/20/572878720.db2.gz IGCHGYRVMXJVMQ-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO CN(C[C@H](N)C#N)C[C@H]1CCC[N@H+]1C 86189969 572878771 /nfs/dbraw/zinc/87/87/71/572878771.db2.gz IGCHGYRVMXJVMQ-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO O=CCCC(=O)NCC[NH+]1CCC1 308159201 572880950 /nfs/dbraw/zinc/88/09/50/572880950.db2.gz COOCUVKTCKRQRV-UHFFFAOYSA-N 1 1 184.239 -0.213 10 30 ABEEMO N#C[C@]1(NCCCO)CCC[NH2+]C1 86161512 572881797 /nfs/dbraw/zinc/88/17/97/572881797.db2.gz KUPGDGMYQZLKMI-SECBINFHSA-N 1 1 183.255 -0.396 10 30 ABEEMO COCCN[C@@]1(C#N)CCC[NH2+]C1 86161506 572882418 /nfs/dbraw/zinc/88/24/18/572882418.db2.gz NASLHHGWHVGMDB-SECBINFHSA-N 1 1 183.255 -0.132 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C[C@H]1CNC(=O)O1 308165214 572882850 /nfs/dbraw/zinc/88/28/50/572882850.db2.gz XGZWOKNOBVGSRI-BQBZGAKWSA-N 1 1 183.211 -0.013 10 30 ABEEMO COCCN[C@]1(C#N)CCC[NH2+]C1 86161505 572883529 /nfs/dbraw/zinc/88/35/29/572883529.db2.gz NASLHHGWHVGMDB-VIFPVBQESA-N 1 1 183.255 -0.132 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@@H]1CNC(=O)O1 308165216 572883687 /nfs/dbraw/zinc/88/36/87/572883687.db2.gz XGZWOKNOBVGSRI-RNFRBKRXSA-N 1 1 183.211 -0.013 10 30 ABEEMO C[C@@H](CC#N)[NH2+]C[C@@H]1CNC(=O)O1 308165215 572884003 /nfs/dbraw/zinc/88/40/03/572884003.db2.gz XGZWOKNOBVGSRI-NKWVEPMBSA-N 1 1 183.211 -0.013 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@H]1CNC(=O)O1 308165217 572884452 /nfs/dbraw/zinc/88/44/52/572884452.db2.gz XGZWOKNOBVGSRI-RQJHMYQMSA-N 1 1 183.211 -0.013 10 30 ABEEMO C=CC[N@H+](C)C[C@@H](O)C(=O)OC 307968293 572885476 /nfs/dbraw/zinc/88/54/76/572885476.db2.gz DVJCVFSFXRJGSB-SSDOTTSWSA-N 1 1 173.212 -0.362 10 30 ABEEMO CC[C@@H](C)[N@@H+](CCO)CC(N)=NO 308166932 572886280 /nfs/dbraw/zinc/88/62/80/572886280.db2.gz ZQUGYCNYKOZZCO-SSDOTTSWSA-N 1 1 189.259 -0.174 10 30 ABEEMO CC[C@H](C)[N@@H+](CCO)CC(N)=NO 308166933 572887026 /nfs/dbraw/zinc/88/70/26/572887026.db2.gz ZQUGYCNYKOZZCO-ZETCQYMHSA-N 1 1 189.259 -0.174 10 30 ABEEMO C[C@H](CC#N)[NH2+]C[C@@H]1COC(=O)N1 308167004 572887422 /nfs/dbraw/zinc/88/74/22/572887422.db2.gz XYCWORWMFQLEKD-RNFRBKRXSA-N 1 1 183.211 -0.013 10 30 ABEEMO C=CC[N@H+](CCO)[C@H]1COC[C@@H]1O 308172557 572893049 /nfs/dbraw/zinc/89/30/49/572893049.db2.gz CZTUCCZCNNDGBC-IUCAKERBSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=CC[N@H+](CCO)[C@@H]1COC[C@H]1O 308172559 572893250 /nfs/dbraw/zinc/89/32/50/572893250.db2.gz CZTUCCZCNNDGBC-RKDXNWHRSA-N 1 1 187.239 -0.774 10 30 ABEEMO COCCC(N)=[NH+]OCCCO 307973385 572893760 /nfs/dbraw/zinc/89/37/60/572893760.db2.gz IQQKUQVHPZGPJZ-UHFFFAOYSA-N 1 1 176.216 -0.306 10 30 ABEEMO C=CC[N@H+](CCO)[C@H]1COC[C@H]1O 308172554 572893960 /nfs/dbraw/zinc/89/39/60/572893960.db2.gz CZTUCCZCNNDGBC-DTWKUNHWSA-N 1 1 187.239 -0.774 10 30 ABEEMO COC1C[NH+](CCCC(N)=NO)C1 308163615 572896392 /nfs/dbraw/zinc/89/63/92/572896392.db2.gz YEXKNYUMYPXGCA-UHFFFAOYSA-N 1 1 187.243 -0.156 10 30 ABEEMO Cn1c(C(N)=[NH+]N)nc2c1CCCC2 75851569 572899534 /nfs/dbraw/zinc/89/95/34/572899534.db2.gz WAKMCEACKMOONJ-UHFFFAOYSA-N 1 1 193.254 -0.122 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@@H+](C)CC(C)(C)O 86275481 572904210 /nfs/dbraw/zinc/90/42/10/572904210.db2.gz JVBKTUQPSQMFJI-LURJTMIESA-N 1 1 189.259 -0.176 10 30 ABEEMO CC[N@@H+](C/C(N)=N/O)CC(C)(C)O 86275494 572904375 /nfs/dbraw/zinc/90/43/75/572904375.db2.gz OQZOFBFPNCOAAV-UHFFFAOYSA-N 1 1 189.259 -0.174 10 30 ABEEMO C[N@H+](C/C(N)=N/O)CC(C)(C)O 86275478 572904482 /nfs/dbraw/zinc/90/44/82/572904482.db2.gz UYPZJJXYPZWCHK-UHFFFAOYSA-N 1 1 175.232 -0.565 10 30 ABEEMO C[N@@H+](C/C(N)=N/O)CC(C)(C)O 86275478 572904484 /nfs/dbraw/zinc/90/44/84/572904484.db2.gz UYPZJJXYPZWCHK-UHFFFAOYSA-N 1 1 175.232 -0.565 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@@H+](C)CC(C)(C)O 86275482 572904808 /nfs/dbraw/zinc/90/48/08/572904808.db2.gz JVBKTUQPSQMFJI-ZCFIWIBFSA-N 1 1 189.259 -0.176 10 30 ABEEMO C[C@@]1(C(N)=O)CC[N@@H+](CC=O)C1 235397975 572905244 /nfs/dbraw/zinc/90/52/44/572905244.db2.gz QTFFFRWXPDVGAE-MRVPVSSYSA-N 1 1 170.212 -0.617 10 30 ABEEMO C#CCCC[N@@H+]1C[C@H](O)C[C@@H]1CO 308179923 572905255 /nfs/dbraw/zinc/90/52/55/572905255.db2.gz FQKLYMFWWISCCA-NXEZZACHSA-N 1 1 183.251 -0.173 10 30 ABEEMO C=C(C)C[N@H+](C)C[C@H](N)C(=O)OC 308178468 572905745 /nfs/dbraw/zinc/90/57/45/572905745.db2.gz GGOMBIZRLZYBGC-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO C#CCN(C)C(=O)C[NH+]1CCC1 307972762 572906175 /nfs/dbraw/zinc/90/61/75/572906175.db2.gz IIZMUKWQLSGSRN-UHFFFAOYSA-N 1 1 166.224 -0.216 10 30 ABEEMO C[N@H+](CC=NO)CCCO 714591889 572907216 /nfs/dbraw/zinc/90/72/16/572907216.db2.gz KVJZCKRZUVOWHX-UHFFFAOYSA-N 1 1 146.190 -0.239 10 30 ABEEMO C=CCNC(=O)[C@@H](C)[NH2+]CCN 50523130 572907528 /nfs/dbraw/zinc/90/75/28/572907528.db2.gz TYJFBNNHOPAVAY-SSDOTTSWSA-N 1 1 171.244 -0.775 10 30 ABEEMO N[NH+]=C(N)c1ncc2cnccn12 75851525 572908072 /nfs/dbraw/zinc/90/80/72/572908072.db2.gz UFTDEOIPGIJWJI-UHFFFAOYSA-N 1 1 176.183 -0.692 10 30 ABEEMO N[NH+]=C(N)c1ncc2ccccn12 75851519 572909038 /nfs/dbraw/zinc/90/90/38/572909038.db2.gz CWICNYUURBGPJJ-UHFFFAOYSA-N 1 1 175.195 -0.087 10 30 ABEEMO Cn1ncc(C#N)c1C(=[NH2+])NO 75848315 572909492 /nfs/dbraw/zinc/90/94/92/572909492.db2.gz FQWCHPOTAIMNDC-UHFFFAOYSA-N 1 1 165.156 -0.404 10 30 ABEEMO Cc1nc(C(N)=[NH+]N)n(C)c1C 75851516 572909627 /nfs/dbraw/zinc/90/96/27/572909627.db2.gz VOSJHCZECYUZJN-UHFFFAOYSA-N 1 1 167.216 -0.384 10 30 ABEEMO C=C[C@@H](CO)[NH2+]Cc1cnnn1C 308190565 572920692 /nfs/dbraw/zinc/92/06/92/572920692.db2.gz NPVQFXVRGUZZMX-ZETCQYMHSA-N 1 1 182.227 -0.548 10 30 ABEEMO C=C(C[NH3+])CN1CC[C@@](C)(O)C1 235415324 572920832 /nfs/dbraw/zinc/92/08/32/572920832.db2.gz DINPTQUAJWTCME-SECBINFHSA-N 1 1 170.256 -0.042 10 30 ABEEMO C[N@@H+](CCOCCO)CC[C@@H]1CO1 308194209 572923086 /nfs/dbraw/zinc/92/30/86/572923086.db2.gz LLTHMHWAMXXIIW-SECBINFHSA-N 1 1 189.255 -0.284 10 30 ABEEMO C[C@@]1(O)CC[N@@H+](CC/C(N)=N/O)C1 235416101 572923453 /nfs/dbraw/zinc/92/34/53/572923453.db2.gz UDZHEQWWVHFJMM-MRVPVSSYSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[N@@H+](CCOCCO)CC[C@H]1CO1 308194210 572923881 /nfs/dbraw/zinc/92/38/81/572923881.db2.gz LLTHMHWAMXXIIW-VIFPVBQESA-N 1 1 189.255 -0.284 10 30 ABEEMO OC[C@@H]1COCC[N@H+]1CC[C@@H]1CO1 308193290 572924559 /nfs/dbraw/zinc/92/45/59/572924559.db2.gz KVOPWKIGYCGBPB-RKDXNWHRSA-N 1 1 187.239 -0.532 10 30 ABEEMO OC[C@@H]1COCC[N@H+]1CC[C@H]1CO1 308193274 572925111 /nfs/dbraw/zinc/92/51/11/572925111.db2.gz KVOPWKIGYCGBPB-BDAKNGLRSA-N 1 1 187.239 -0.532 10 30 ABEEMO NC(C[N@H+]1CCC[C@H]1CCO)=NO 308198840 572926938 /nfs/dbraw/zinc/92/69/38/572926938.db2.gz OQLBONQZKMUAPP-ZETCQYMHSA-N 1 1 187.243 -0.420 10 30 ABEEMO CC[N@@H+](CCOCCO)C[C@@H]1CO1 308191348 572926576 /nfs/dbraw/zinc/92/65/76/572926576.db2.gz NXDSECUKNOTZTL-SECBINFHSA-N 1 1 189.255 -0.284 10 30 ABEEMO NC(C[N@H+]1CCC[C@@H]1CCO)=NO 308198837 572927278 /nfs/dbraw/zinc/92/72/78/572927278.db2.gz OQLBONQZKMUAPP-SSDOTTSWSA-N 1 1 187.243 -0.420 10 30 ABEEMO C=CC[N@H+](CC)C[C@@H](N)C(=O)OC 308205806 572935408 /nfs/dbraw/zinc/93/54/08/572935408.db2.gz YTJXSGQLCNOTBG-MRVPVSSYSA-N 1 1 186.255 -0.005 10 30 ABEEMO C=CC[N@H+](CC)C[C@H](N)C(=O)OC 308205807 572935702 /nfs/dbraw/zinc/93/57/02/572935702.db2.gz YTJXSGQLCNOTBG-QMMMGPOBSA-N 1 1 186.255 -0.005 10 30 ABEEMO Cn1ncc(C#N)c1[C@H]([NH3+])CO 76136401 572947487 /nfs/dbraw/zinc/94/74/87/572947487.db2.gz BIUCZDRPTCRYLY-ZCFIWIBFSA-N 1 1 166.184 -0.716 10 30 ABEEMO Cn1ncc(C#N)c1[C@@H]([NH3+])CO 76136402 572948791 /nfs/dbraw/zinc/94/87/91/572948791.db2.gz BIUCZDRPTCRYLY-LURJTMIESA-N 1 1 166.184 -0.716 10 30 ABEEMO C#C[C@H](CNCCO)[NH2+]C(C)C 238146050 572951369 /nfs/dbraw/zinc/95/13/69/572951369.db2.gz AJWGKHRSDWHLMV-SECBINFHSA-N 1 1 170.256 -0.432 10 30 ABEEMO O=C[C@@]1(C[NH+]2CCOCC2)CCOC1 51175265 572953135 /nfs/dbraw/zinc/95/31/35/572953135.db2.gz YNQKNTRPVOENJM-JTQLQIEISA-N 1 1 199.250 -0.076 10 30 ABEEMO O=C[C@]1(C[NH+]2CCOCC2)CCOC1 51175267 572953684 /nfs/dbraw/zinc/95/36/84/572953684.db2.gz YNQKNTRPVOENJM-SNVBAGLBSA-N 1 1 199.250 -0.076 10 30 ABEEMO C=C[C@H](N)[C@H]([NH3+])COC(C)=O 238153216 572956071 /nfs/dbraw/zinc/95/60/71/572956071.db2.gz LGEQKGDWSQSEBO-NKWVEPMBSA-N 1 1 158.201 -0.610 10 30 ABEEMO C=C[C@@H](N)[C@H]([NH3+])COC(C)=O 238153237 572956578 /nfs/dbraw/zinc/95/65/78/572956578.db2.gz LGEQKGDWSQSEBO-RNFRBKRXSA-N 1 1 158.201 -0.610 10 30 ABEEMO C#C[C@@H](CNCCO)[NH2+]C(C)C 238155384 572958129 /nfs/dbraw/zinc/95/81/29/572958129.db2.gz AJWGKHRSDWHLMV-VIFPVBQESA-N 1 1 170.256 -0.432 10 30 ABEEMO C=C[C@H](N)[C@@H]([NH3+])COC(C)=O 238163791 572958398 /nfs/dbraw/zinc/95/83/98/572958398.db2.gz LGEQKGDWSQSEBO-BQBZGAKWSA-N 1 1 158.201 -0.610 10 30 ABEEMO C=C[C@@H](N)[C@@H]([NH3+])COC(C)=O 238163815 572958730 /nfs/dbraw/zinc/95/87/30/572958730.db2.gz LGEQKGDWSQSEBO-RQJHMYQMSA-N 1 1 158.201 -0.610 10 30 ABEEMO C=C(Cl)C[NH2+]C[C@H](N)C(N)=O 236291192 572961350 /nfs/dbraw/zinc/96/13/50/572961350.db2.gz HLBGEHVJBWSIRB-YFKPBYRVSA-N 1 1 177.635 -0.859 10 30 ABEEMO C[C@@H]1CO[C@@H](CO)C[N@@H+]1CCC=O 88092862 572964279 /nfs/dbraw/zinc/96/42/79/572964279.db2.gz CDKUAZAAPVUEIA-RKDXNWHRSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@@H]1CO[C@@H](CO)C[N@H+]1CCC=O 88092862 572964280 /nfs/dbraw/zinc/96/42/80/572964280.db2.gz CDKUAZAAPVUEIA-RKDXNWHRSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@@H]1CO[C@H](CO)C[N@@H+]1CCC=O 88092860 572965202 /nfs/dbraw/zinc/96/52/02/572965202.db2.gz CDKUAZAAPVUEIA-BDAKNGLRSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@H]1CO[C@H](CO)C[N@@H+]1CCC=O 88092861 572963850 /nfs/dbraw/zinc/96/38/50/572963850.db2.gz CDKUAZAAPVUEIA-IUCAKERBSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@H]1CO[C@H](CO)C[N@H+]1CCC=O 88092861 572963851 /nfs/dbraw/zinc/96/38/51/572963851.db2.gz CDKUAZAAPVUEIA-IUCAKERBSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@H]1CO[C@@H](CO)C[N@@H+]1CCC=O 88092863 572963773 /nfs/dbraw/zinc/96/37/73/572963773.db2.gz CDKUAZAAPVUEIA-DTWKUNHWSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@H]1CO[C@@H](CO)C[N@H+]1CCC=O 88092863 572963775 /nfs/dbraw/zinc/96/37/75/572963775.db2.gz CDKUAZAAPVUEIA-DTWKUNHWSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@@H]1CO[C@H](CO)C[N@H+]1CCC=O 88092860 572965206 /nfs/dbraw/zinc/96/52/06/572965206.db2.gz CDKUAZAAPVUEIA-BDAKNGLRSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[C@H]1CC[N@@H+](C/C(N)=N/O)[C@H]1CO 299916160 572983853 /nfs/dbraw/zinc/98/38/53/572983853.db2.gz VVSRCFJAFDVUOD-BQBZGAKWSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[C@@H]1CC[N@@H+](C/C(N)=N/O)[C@H]1CO 299916162 572984347 /nfs/dbraw/zinc/98/43/47/572984347.db2.gz VVSRCFJAFDVUOD-RQJHMYQMSA-N 1 1 187.243 -0.565 10 30 ABEEMO C[N@@H+](CCC#N)CCC[C@H](O)CO 308217905 572995725 /nfs/dbraw/zinc/99/57/25/572995725.db2.gz AZQAITORYNRPFY-VIFPVBQESA-N 1 1 186.255 -0.035 10 30 ABEEMO C[N@H+](CCC#N)CCC[C@H](O)CO 308217905 572995728 /nfs/dbraw/zinc/99/57/28/572995728.db2.gz AZQAITORYNRPFY-VIFPVBQESA-N 1 1 186.255 -0.035 10 30 ABEEMO CC(C)[N@@H+](CCO)CCC(=O)NO 308219339 572996647 /nfs/dbraw/zinc/99/66/47/572996647.db2.gz BKNGGDMOHZUZJI-UHFFFAOYSA-N 1 1 190.243 -0.415 10 30 ABEEMO C[N@@H+](CCC#N)CCC[C@@H](O)CO 308217903 572997343 /nfs/dbraw/zinc/99/73/43/572997343.db2.gz AZQAITORYNRPFY-SECBINFHSA-N 1 1 186.255 -0.035 10 30 ABEEMO C[N@H+](CCC#N)CCC[C@@H](O)CO 308217903 572997350 /nfs/dbraw/zinc/99/73/50/572997350.db2.gz AZQAITORYNRPFY-SECBINFHSA-N 1 1 186.255 -0.035 10 30 ABEEMO C[N@H+](CC=NO)C[C@H]1CCC(=O)N1 714617220 573001830 /nfs/dbraw/zinc/00/18/30/573001830.db2.gz SIXNVUHORLCKLN-SSDOTTSWSA-N 1 1 185.227 -0.343 10 30 ABEEMO C[N@@H+](CC=NO)C[C@H]1CCC(=O)N1 714617220 573001835 /nfs/dbraw/zinc/00/18/35/573001835.db2.gz SIXNVUHORLCKLN-SSDOTTSWSA-N 1 1 185.227 -0.343 10 30 ABEEMO C[C@H](O)C[N@H+](CCO)C[C@H](C)C#N 308220187 573002433 /nfs/dbraw/zinc/00/24/33/573002433.db2.gz OAEDTZQYQLYMGL-BDAKNGLRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@H](O)C[N@@H+](CCO)C[C@H](C)C#N 308220187 573002438 /nfs/dbraw/zinc/00/24/38/573002438.db2.gz OAEDTZQYQLYMGL-BDAKNGLRSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@@H](O)C[N@H+](CCO)C[C@@H](C)C#N 308220188 573005211 /nfs/dbraw/zinc/00/52/11/573005211.db2.gz OAEDTZQYQLYMGL-DTWKUNHWSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[C@@H](O)C[N@@H+](CCO)C[C@@H](C)C#N 308220188 573005217 /nfs/dbraw/zinc/00/52/17/573005217.db2.gz OAEDTZQYQLYMGL-DTWKUNHWSA-N 1 1 186.255 -0.179 10 30 ABEEMO C[NH+]1CCN(CCC#CC=O)CC1 258216362 573006132 /nfs/dbraw/zinc/00/61/32/573006132.db2.gz OKZBBIFAEYOIRR-UHFFFAOYSA-N 1 1 180.251 -0.174 10 30 ABEEMO C[N@H+](CC=NO)C[C@@H]1CCC(=O)N1 714617234 573006168 /nfs/dbraw/zinc/00/61/68/573006168.db2.gz SIXNVUHORLCKLN-ZETCQYMHSA-N 1 1 185.227 -0.343 10 30 ABEEMO C[N@@H+](CC=NO)C[C@@H]1CCC(=O)N1 714617234 573006174 /nfs/dbraw/zinc/00/61/74/573006174.db2.gz SIXNVUHORLCKLN-ZETCQYMHSA-N 1 1 185.227 -0.343 10 30 ABEEMO C[NH+]1CCC([C@H](N)C=O)CC1 259305497 573008629 /nfs/dbraw/zinc/00/86/29/573008629.db2.gz KHIVVQPPRPJTBN-MRVPVSSYSA-N 1 1 156.229 -0.146 10 30 ABEEMO C[NH+]1CCC([C@@H](N)C=O)CC1 259305503 573007339 /nfs/dbraw/zinc/00/73/39/573007339.db2.gz KHIVVQPPRPJTBN-QMMMGPOBSA-N 1 1 156.229 -0.146 10 30 ABEEMO C[C@H]1[NH2+]CCN(C)[C@@H]1C#N 259595359 573012499 /nfs/dbraw/zinc/01/24/99/573012499.db2.gz CFQOXDWBTXGYMF-RNFRBKRXSA-N 1 1 139.202 -0.198 10 30 ABEEMO C[C@H]1[NH2+]CCN(C)[C@H]1C#N 259595361 573012847 /nfs/dbraw/zinc/01/28/47/573012847.db2.gz CFQOXDWBTXGYMF-RQJHMYQMSA-N 1 1 139.202 -0.198 10 30 ABEEMO C=CC[N@H+](CC)CC(=O)NC(N)=O 308228691 573026760 /nfs/dbraw/zinc/02/67/60/573026760.db2.gz NZKIWSBEGCVHOO-UHFFFAOYSA-N 1 1 185.227 -0.311 10 30 ABEEMO N=C(NC(N)=[NH2+])SCc1cn[nH]c1 308236150 573033379 /nfs/dbraw/zinc/03/33/79/573033379.db2.gz WCDCCPDBRCMDJE-UHFFFAOYSA-N 1 1 198.255 -0.149 10 30 ABEEMO C=CC[C@H]([NH3+])C(=O)NCc1nnc[nH]1 128437194 573035094 /nfs/dbraw/zinc/03/50/94/573035094.db2.gz XPMBYUVITZCHMI-LURJTMIESA-N 1 1 195.226 -0.676 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)NCc1nnc[nH]1 128437402 573036130 /nfs/dbraw/zinc/03/61/30/573036130.db2.gz XPMBYUVITZCHMI-ZCFIWIBFSA-N 1 1 195.226 -0.676 10 30 ABEEMO NC1=[NH+]N[C@H](S)S1 104586893 573038603 /nfs/dbraw/zinc/03/86/03/573038603.db2.gz MZXSQUULJXQWHL-UWTATZPHSA-N 1 1 135.217 -0.234 10 30 ABEEMO CC(=O)ONC(=N)CC[NH3+] 104585402 573039031 /nfs/dbraw/zinc/03/90/31/573039031.db2.gz LJNWNBLRXHXDAC-UHFFFAOYSA-N 1 1 145.162 -0.830 10 30 ABEEMO CCNC(=[NH2+])C(=O)NCC 104587780 573039523 /nfs/dbraw/zinc/03/95/23/573039523.db2.gz DFGPHLINGXSVTC-UHFFFAOYSA-N 1 1 143.190 -0.500 10 30 ABEEMO O=CCC[N@H+]1CCN2C(=O)CC[C@H]2C1 123496722 573040329 /nfs/dbraw/zinc/04/03/29/573040329.db2.gz HZONRAHDGXFWHI-VIFPVBQESA-N 1 1 196.250 -0.118 10 30 ABEEMO O=CCC[N@@H+]1CCN2C(=O)CC[C@@H]2C1 123496963 573041412 /nfs/dbraw/zinc/04/14/12/573041412.db2.gz HZONRAHDGXFWHI-SECBINFHSA-N 1 1 196.250 -0.118 10 30 ABEEMO O=CCC[N@H+]1CCN2C(=O)CC[C@@H]2C1 123496963 573041417 /nfs/dbraw/zinc/04/14/17/573041417.db2.gz HZONRAHDGXFWHI-SECBINFHSA-N 1 1 196.250 -0.118 10 30 ABEEMO CCOC[C@H](O)C[N@H+](C)CC=NO 714621538 573046656 /nfs/dbraw/zinc/04/66/56/573046656.db2.gz HBWPWILWCGGBLG-MRVPVSSYSA-N 1 1 190.243 -0.224 10 30 ABEEMO CCOC[C@H](O)C[N@@H+](C)CC=NO 714621538 573046670 /nfs/dbraw/zinc/04/66/70/573046670.db2.gz HBWPWILWCGGBLG-MRVPVSSYSA-N 1 1 190.243 -0.224 10 30 ABEEMO N#Cc1noc(C[NH3+])n1 104591835 573048351 /nfs/dbraw/zinc/04/83/51/573048351.db2.gz CDRKTTOGZXVYNZ-UHFFFAOYSA-N 1 1 124.103 -0.600 10 30 ABEEMO CCOC[C@@H](O)C[N@H+](C)CC=NO 714621541 573048439 /nfs/dbraw/zinc/04/84/39/573048439.db2.gz HBWPWILWCGGBLG-QMMMGPOBSA-N 1 1 190.243 -0.224 10 30 ABEEMO CCOC[C@@H](O)C[N@@H+](C)CC=NO 714621541 573048445 /nfs/dbraw/zinc/04/84/45/573048445.db2.gz HBWPWILWCGGBLG-QMMMGPOBSA-N 1 1 190.243 -0.224 10 30 ABEEMO C=C[C@H](O)CNCC[NH3+] 104593993 573054411 /nfs/dbraw/zinc/05/44/11/573054411.db2.gz DKCXSDUGABSSJB-LURJTMIESA-N 1 1 130.191 -0.918 10 30 ABEEMO C[N@@H+]1CCO[C@H](CNCC#N)C1 82462991 573054664 /nfs/dbraw/zinc/05/46/64/573054664.db2.gz MJKYJBDIGMDOFB-MRVPVSSYSA-N 1 1 169.228 -0.570 10 30 ABEEMO C[N@H+]1CCO[C@H](CNCC#N)C1 82462991 573054671 /nfs/dbraw/zinc/05/46/71/573054671.db2.gz MJKYJBDIGMDOFB-MRVPVSSYSA-N 1 1 169.228 -0.570 10 30 ABEEMO C[N@@H+]1CCO[C@@H](CNCC#N)C1 82462993 573055879 /nfs/dbraw/zinc/05/58/79/573055879.db2.gz MJKYJBDIGMDOFB-QMMMGPOBSA-N 1 1 169.228 -0.570 10 30 ABEEMO C[N@H+]1CCO[C@@H](CNCC#N)C1 82462993 573055886 /nfs/dbraw/zinc/05/58/86/573055886.db2.gz MJKYJBDIGMDOFB-QMMMGPOBSA-N 1 1 169.228 -0.570 10 30 ABEEMO N/C(NCc1ccon1)=[NH+]/O 88054772 573056445 /nfs/dbraw/zinc/05/64/45/573056445.db2.gz OZBIRZJVCQYOMM-UHFFFAOYSA-N 1 1 156.145 -0.532 10 30 ABEEMO CCO/N=C(/C[NH3+])[C@H](C)N 104597732 573057460 /nfs/dbraw/zinc/05/74/60/573057460.db2.gz QUUJAJGHESQYRN-ICPXLOEFSA-N 1 1 145.206 -0.315 10 30 ABEEMO C[C@H]1CN(/C(N)=N/O)CC[N@@H+]1C 82477352 573059099 /nfs/dbraw/zinc/05/90/99/573059099.db2.gz XMLJYKKCZHYCDK-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@H]1CN(/C(N)=N/O)CC[N@H+]1C 82477352 573059104 /nfs/dbraw/zinc/05/91/04/573059104.db2.gz XMLJYKKCZHYCDK-LURJTMIESA-N 1 1 172.232 -0.674 10 30 ABEEMO CC[N@@H+]1CCN(/C(N)=N/O)C[C@H]1C 82477354 573059136 /nfs/dbraw/zinc/05/91/36/573059136.db2.gz UUOIKDPUNHHDSC-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[N@H+]1CCN(/C(N)=N/O)C[C@H]1C 82477354 573059142 /nfs/dbraw/zinc/05/91/42/573059142.db2.gz UUOIKDPUNHHDSC-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CCO/N=C(/C[NH3+])[C@@H](C)N 104597728 573059191 /nfs/dbraw/zinc/05/91/91/573059191.db2.gz QUUJAJGHESQYRN-ZOWGJHEZSA-N 1 1 145.206 -0.315 10 30 ABEEMO CC[C@@H]1CN(/C(N)=N/O)CC[N@@H+]1C 82477355 573059249 /nfs/dbraw/zinc/05/92/49/573059249.db2.gz FWJWONWUPKGVNX-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[C@@H]1CN(/C(N)=N/O)CC[N@H+]1C 82477355 573059267 /nfs/dbraw/zinc/05/92/67/573059267.db2.gz FWJWONWUPKGVNX-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[C@H]1CN(/C(N)=N/O)CC[N@@H+]1C 82477356 573060843 /nfs/dbraw/zinc/06/08/43/573060843.db2.gz FWJWONWUPKGVNX-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[C@H]1CN(/C(N)=N/O)CC[N@H+]1C 82477356 573060847 /nfs/dbraw/zinc/06/08/47/573060847.db2.gz FWJWONWUPKGVNX-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC1(C)[NH2+]CCN(CC#N)C1=O 82476375 573061051 /nfs/dbraw/zinc/06/10/51/573061051.db2.gz HOOWKEIMETZOHI-UHFFFAOYSA-N 1 1 167.212 -0.280 10 30 ABEEMO C=C[C@@H](O)[C@H](O)C[NH+]1CCOCC1 308242309 573061082 /nfs/dbraw/zinc/06/10/82/573061082.db2.gz ZJVLCKAYIASHTQ-RKDXNWHRSA-N 1 1 187.239 -0.774 10 30 ABEEMO C=C[C@H](O)[C@@H](O)C[NH+]1CCOCC1 308242308 573061143 /nfs/dbraw/zinc/06/11/43/573061143.db2.gz ZJVLCKAYIASHTQ-IUCAKERBSA-N 1 1 187.239 -0.774 10 30 ABEEMO C[C@@H]1CN(/C(N)=N/O)CC[N@@H+]1C 82477351 573062512 /nfs/dbraw/zinc/06/25/12/573062512.db2.gz XMLJYKKCZHYCDK-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO C[C@@H]1CN(/C(N)=N/O)CC[N@H+]1C 82477351 573062519 /nfs/dbraw/zinc/06/25/19/573062519.db2.gz XMLJYKKCZHYCDK-ZCFIWIBFSA-N 1 1 172.232 -0.674 10 30 ABEEMO C=C[C@H](O)[C@H](O)C[NH+]1CCOCC1 308242307 573062744 /nfs/dbraw/zinc/06/27/44/573062744.db2.gz ZJVLCKAYIASHTQ-DTWKUNHWSA-N 1 1 187.239 -0.774 10 30 ABEEMO CC[N@@H+]1CCN(/C(N)=N/O)C[C@@H]1C 82477353 573063848 /nfs/dbraw/zinc/06/38/48/573063848.db2.gz UUOIKDPUNHHDSC-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[N@H+]1CCN(/C(N)=N/O)C[C@@H]1C 82477353 573063855 /nfs/dbraw/zinc/06/38/55/573063855.db2.gz UUOIKDPUNHHDSC-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[C@@H]1[NH2+]CCN(CC#N)C1=O 82476269 573064849 /nfs/dbraw/zinc/06/48/49/573064849.db2.gz IZFFQKHSQMJYGE-LURJTMIESA-N 1 1 153.185 -0.670 10 30 ABEEMO C=C[C@@H](O)[C@@H](O)C[NH+]1CCOCC1 308242306 573065039 /nfs/dbraw/zinc/06/50/39/573065039.db2.gz ZJVLCKAYIASHTQ-BDAKNGLRSA-N 1 1 187.239 -0.774 10 30 ABEEMO CNCC[NH2+]CCS 104603121 573065182 /nfs/dbraw/zinc/06/51/82/573065182.db2.gz PIULKPAOOZOKDR-UHFFFAOYSA-N 1 1 134.248 -0.275 10 30 ABEEMO C[N@@H+]1CCN(/C(N)=N/O)CC1(C)C 82477357 573065212 /nfs/dbraw/zinc/06/52/12/573065212.db2.gz UYQRDHBUDNKFDL-UHFFFAOYSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[N@H+]1CCN(/C(N)=N/O)CC1(C)C 82477357 573065216 /nfs/dbraw/zinc/06/52/16/573065216.db2.gz UYQRDHBUDNKFDL-UHFFFAOYSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC[C@@H]1[NH2+]CCN(CC#N)C1=O 82477010 573065918 /nfs/dbraw/zinc/06/59/18/573065918.db2.gz PRCDMJAVQJEREN-ZETCQYMHSA-N 1 1 167.212 -0.280 10 30 ABEEMO SC[C@@H]1CNCC[NH2+]1 104609283 573066229 /nfs/dbraw/zinc/06/62/29/573066229.db2.gz IMZZSURQHHOOGP-YFKPBYRVSA-N 1 1 132.232 -0.522 10 30 ABEEMO SC[C@H]1CNCC[NH2+]1 104609284 573066397 /nfs/dbraw/zinc/06/63/97/573066397.db2.gz IMZZSURQHHOOGP-RXMQYKEDSA-N 1 1 132.232 -0.522 10 30 ABEEMO C#CCNC1CC[NH+](CCO)CC1 308246082 573067036 /nfs/dbraw/zinc/06/70/36/573067036.db2.gz VVPXVESVRYKZFO-UHFFFAOYSA-N 1 1 182.267 -0.334 10 30 ABEEMO C[C@@H]1CN(C[C@](C)(N)C#N)CC[N@H+]1C 82484490 573067143 /nfs/dbraw/zinc/06/71/43/573067143.db2.gz YPIVHHGCYFEYOC-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1CN(C/C(N)=N/O)CC[N@H+]1C 82483757 573067453 /nfs/dbraw/zinc/06/74/53/573067453.db2.gz MHPHVVYQQAHLMI-ZETCQYMHSA-N 1 1 186.259 -0.631 10 30 ABEEMO C[C@@H]1CN(C/C(N)=N/O)CC[N@H+]1C 82483756 573067473 /nfs/dbraw/zinc/06/74/73/573067473.db2.gz MHPHVVYQQAHLMI-SSDOTTSWSA-N 1 1 186.259 -0.631 10 30 ABEEMO C[C@H]1CN(CC=O)CC[N@@H+]1C 82484167 573067550 /nfs/dbraw/zinc/06/75/50/573067550.db2.gz LUNNLSBKKIYZKA-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO C[C@H]1CN(CC=O)CC[N@H+]1C 82484167 573067552 /nfs/dbraw/zinc/06/75/52/573067552.db2.gz LUNNLSBKKIYZKA-QMMMGPOBSA-N 1 1 156.229 -0.179 10 30 ABEEMO CN[C@H](C#N)CN1CC[N@@H+](C)[C@H](C)C1 82484502 573068194 /nfs/dbraw/zinc/06/81/94/573068194.db2.gz DGSYHHGRAGAEOJ-NXEZZACHSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[N@H+]1CCN(C[C@H](N)C#N)CC1(C)C 82484534 573069267 /nfs/dbraw/zinc/06/92/67/573069267.db2.gz WVSRNYMYGWJYGD-SECBINFHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1CN(C[C@H](N)C#N)CC[N@H+]1C 82484501 573069291 /nfs/dbraw/zinc/06/92/91/573069291.db2.gz IWBAQUCFWZKNSB-DTWKUNHWSA-N 1 1 182.271 -0.527 10 30 ABEEMO N#CCN1CCC[NH2+]C1 104611178 573069816 /nfs/dbraw/zinc/06/98/16/573069816.db2.gz PEUNDYMCXHCCNR-UHFFFAOYSA-N 1 1 125.175 -0.237 10 30 ABEEMO C[C@H]1CN(CC[C@H](N)C#N)CC[N@H+]1C 82484485 573069923 /nfs/dbraw/zinc/06/99/23/573069923.db2.gz GOYREARKKUENMH-UWVGGRQHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[N@H+]1CCC=C(/C(N)=N/O)C1 114296129 573070088 /nfs/dbraw/zinc/07/00/88/573070088.db2.gz UFZCNNHHVRDUED-UHFFFAOYSA-N 1 1 155.201 -0.005 10 30 ABEEMO C[C@@H]1CN(CC[C@H](N)C#N)CC[N@H+]1C 82484484 573070890 /nfs/dbraw/zinc/07/08/90/573070890.db2.gz GOYREARKKUENMH-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@H]1CN(C[C@](C)(N)C#N)CC[N@H+]1C 82484491 573070950 /nfs/dbraw/zinc/07/09/50/573070950.db2.gz YPIVHHGCYFEYOC-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[C@@H]1CN(C[C@H](N)C#N)CC[N@H+]1C 82484500 573071085 /nfs/dbraw/zinc/07/10/85/573071085.db2.gz IWBAQUCFWZKNSB-RKDXNWHRSA-N 1 1 182.271 -0.527 10 30 ABEEMO CN[C@H](C#N)CN1CC[N@@H+](C)[C@@H](C)C1 82484503 573071239 /nfs/dbraw/zinc/07/12/39/573071239.db2.gz DGSYHHGRAGAEOJ-VHSXEESVSA-N 1 1 196.298 -0.266 10 30 ABEEMO C#CC[NH2+]C1COC1 82487787 573072412 /nfs/dbraw/zinc/07/24/12/573072412.db2.gz MHDGXUFFYJYSPH-UHFFFAOYSA-N 1 1 111.144 -0.392 10 30 ABEEMO N#CCNC(=O)c1csc(C[NH3+])n1 85545223 573073492 /nfs/dbraw/zinc/07/34/92/573073492.db2.gz JJDZINAHYBVZHG-UHFFFAOYSA-N 1 1 196.235 -0.145 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)N[C@H]1CCN(C)C1 128568739 573073750 /nfs/dbraw/zinc/07/37/50/573073750.db2.gz SUMQLJAPCUHCIP-DTWKUNHWSA-N 1 1 197.282 -0.290 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)N[C@@H]1CCN(C)C1 128568996 573074539 /nfs/dbraw/zinc/07/45/39/573074539.db2.gz SUMQLJAPCUHCIP-RKDXNWHRSA-N 1 1 197.282 -0.290 10 30 ABEEMO CC[C@@H]1CN(C[C@H](N)C#N)CC[N@H+]1C 82484523 573075275 /nfs/dbraw/zinc/07/52/75/573075275.db2.gz XIZYJSURAOUCFV-NXEZZACHSA-N 1 1 196.298 -0.137 10 30 ABEEMO C=C(O)NC1=[NH+]CCCN1 104616887 573078157 /nfs/dbraw/zinc/07/81/57/573078157.db2.gz WJTKODNAGPQUPZ-UHFFFAOYSA-N 1 1 141.174 -0.528 10 30 ABEEMO C/N=C(NC)\C(NC)=[NH+]/C 104619175 573078188 /nfs/dbraw/zinc/07/81/88/573078188.db2.gz MKXXXUQWHSVBDJ-UHFFFAOYSA-N 1 1 142.206 -0.518 10 30 ABEEMO CC[N@H+]1CCN(C[C@H](N)C#N)C[C@@H]1C 82494330 573079343 /nfs/dbraw/zinc/07/93/43/573079343.db2.gz RYJIHQBBAGZBDZ-VHSXEESVSA-N 1 1 196.298 -0.137 10 30 ABEEMO CO[C@H]1C[C@@H](CO)[N@@H+](C[C@H]2CO2)C1 308253368 573082276 /nfs/dbraw/zinc/08/22/76/573082276.db2.gz HEAUYXVZCSEOFP-CIUDSAMLSA-N 1 1 187.239 -0.533 10 30 ABEEMO CO[C@H]1C[C@@H](CO)[N@@H+](CCC=O)C1 308253266 573082346 /nfs/dbraw/zinc/08/23/46/573082346.db2.gz HAKVHODVMIYWCY-IUCAKERBSA-N 1 1 187.239 -0.343 10 30 ABEEMO CO[C@H]1C[C@H](CO)[N@@H+](CCC=O)C1 308253262 573082748 /nfs/dbraw/zinc/08/27/48/573082748.db2.gz HAKVHODVMIYWCY-BDAKNGLRSA-N 1 1 187.239 -0.343 10 30 ABEEMO C[N@@H+]1CCN/C(=N/O)C1 104621799 573085480 /nfs/dbraw/zinc/08/54/80/573085480.db2.gz OBHWKGMYCUROCU-UHFFFAOYSA-N 1 1 129.163 -0.691 10 30 ABEEMO C[N@H+]1CCN/C(=N/O)C1 104621799 573085482 /nfs/dbraw/zinc/08/54/82/573085482.db2.gz OBHWKGMYCUROCU-UHFFFAOYSA-N 1 1 129.163 -0.691 10 30 ABEEMO CO[C@@H]1C[C@H](CO)[N@@H+](C[C@H]2CO2)C1 308253372 573085247 /nfs/dbraw/zinc/08/52/47/573085247.db2.gz HEAUYXVZCSEOFP-HLTSFMKQSA-N 1 1 187.239 -0.533 10 30 ABEEMO CO[C@@H]1C[C@@H](CO)[N@@H+](CCC=O)C1 308253264 573085413 /nfs/dbraw/zinc/08/54/13/573085413.db2.gz HAKVHODVMIYWCY-DTWKUNHWSA-N 1 1 187.239 -0.343 10 30 ABEEMO CO[C@@H]1C[C@H](CO)[N@@H+](C[C@@H]2CO2)C1 308253376 573086405 /nfs/dbraw/zinc/08/64/05/573086405.db2.gz HEAUYXVZCSEOFP-IWSPIJDZSA-N 1 1 187.239 -0.533 10 30 ABEEMO CO[C@H]1C[C@H](CO)[N@@H+](C[C@@H]2CO2)C1 308253374 573086630 /nfs/dbraw/zinc/08/66/30/573086630.db2.gz HEAUYXVZCSEOFP-HRDYMLBCSA-N 1 1 187.239 -0.533 10 30 ABEEMO C#CC1C(C=[NH+]N)=CNCC1=CN=N 308259044 573093581 /nfs/dbraw/zinc/09/35/81/573093581.db2.gz DSBJVJWDEAPJNK-UHFFFAOYSA-N 1 1 189.222 -0.504 10 30 ABEEMO C[NH2+]C[C@H](S)CN 104634868 573099408 /nfs/dbraw/zinc/09/94/08/573099408.db2.gz OJMYSFOPAFQVED-SCSAIBSYSA-N 1 1 120.221 -0.537 10 30 ABEEMO N#CCCOC(=O)C[NH3+] 104632493 573100402 /nfs/dbraw/zinc/10/04/02/573100402.db2.gz BMRQHOWBMBAVIX-UHFFFAOYSA-N 1 1 128.131 -0.598 10 30 ABEEMO CN[C@@H](C=O)[C@H]1CC[N@@H+](C)C1 259330533 573102513 /nfs/dbraw/zinc/10/25/13/573102513.db2.gz JYPBVEBLWLKGJC-YUMQZZPRSA-N 1 1 156.229 -0.275 10 30 ABEEMO C[NH2+][C@@H](C=O)[C@H]1CCN(C)C1 259330533 573102519 /nfs/dbraw/zinc/10/25/19/573102519.db2.gz JYPBVEBLWLKGJC-YUMQZZPRSA-N 1 1 156.229 -0.275 10 30 ABEEMO CN[C@H](C=O)[C@H]1CC[N@@H+](C)C1 259330528 573104405 /nfs/dbraw/zinc/10/44/05/573104405.db2.gz JYPBVEBLWLKGJC-JGVFFNPUSA-N 1 1 156.229 -0.275 10 30 ABEEMO C[NH2+][C@H](C=O)[C@H]1CCN(C)C1 259330528 573104409 /nfs/dbraw/zinc/10/44/09/573104409.db2.gz JYPBVEBLWLKGJC-JGVFFNPUSA-N 1 1 156.229 -0.275 10 30 ABEEMO CN[C@H](C=O)[C@@H]1CC[N@@H+](C)C1 259330526 573105198 /nfs/dbraw/zinc/10/51/98/573105198.db2.gz JYPBVEBLWLKGJC-HTQZYQBOSA-N 1 1 156.229 -0.275 10 30 ABEEMO C[NH2+][C@H](C=O)[C@@H]1CCN(C)C1 259330526 573105201 /nfs/dbraw/zinc/10/52/01/573105201.db2.gz JYPBVEBLWLKGJC-HTQZYQBOSA-N 1 1 156.229 -0.275 10 30 ABEEMO C[C@@H](C#N)C[N@H+](C)CCC(=O)NO 308264525 573112855 /nfs/dbraw/zinc/11/28/55/573112855.db2.gz PEJBJMNIUPXUNT-ZETCQYMHSA-N 1 1 185.227 -0.027 10 30 ABEEMO C[C@@H](C#N)C[N@@H+](C)CCC(=O)NO 308264525 573112859 /nfs/dbraw/zinc/11/28/59/573112859.db2.gz PEJBJMNIUPXUNT-ZETCQYMHSA-N 1 1 185.227 -0.027 10 30 ABEEMO CN(CC=O)C(=O)[C@@H]1CC[N@@H+](C)C1 714628676 573114866 /nfs/dbraw/zinc/11/48/66/573114866.db2.gz WVSOXLPGAVZZJI-MRVPVSSYSA-N 1 1 184.239 -0.405 10 30 ABEEMO C=C(O)NC(=[NH2+])NCC 104647478 573117952 /nfs/dbraw/zinc/11/79/52/573117952.db2.gz QANFFPZZTJSNHA-UHFFFAOYSA-N 1 1 129.163 -0.543 10 30 ABEEMO C[C@H]1[NH2+]CCN(CC=O)C1=O 257947615 573119369 /nfs/dbraw/zinc/11/93/69/573119369.db2.gz CBYWCWJLCYOOPT-ZCFIWIBFSA-N 1 1 156.185 -0.994 10 30 ABEEMO N#CC1([NH3+])C2C3C2C2C3C21 104647582 573120472 /nfs/dbraw/zinc/12/04/72/573120472.db2.gz KJPRQVRLPRXEHN-UHFFFAOYSA-N 1 1 132.166 -0.041 10 30 ABEEMO C[C@@H]1[NH2+]CCN(CC=O)C1=O 257947612 573120760 /nfs/dbraw/zinc/12/07/60/573120760.db2.gz CBYWCWJLCYOOPT-LURJTMIESA-N 1 1 156.185 -0.994 10 30 ABEEMO N#C[C@@H]1C[NH2+]CCCO1 88451613 573124067 /nfs/dbraw/zinc/12/40/67/573124067.db2.gz GYYLOBNIXPFEKU-ZCFIWIBFSA-N 1 1 126.159 -0.112 10 30 ABEEMO N#C[C@H]1C[NH2+]CCCO1 88451612 573124176 /nfs/dbraw/zinc/12/41/76/573124176.db2.gz GYYLOBNIXPFEKU-LURJTMIESA-N 1 1 126.159 -0.112 10 30 ABEEMO COC(=O)[C@H]([NH3+])[C@H](C)S 104652247 573126203 /nfs/dbraw/zinc/12/62/03/573126203.db2.gz LOUOXAPLVPCRAA-IUYQGCFVSA-N 1 1 149.215 -0.195 10 30 ABEEMO COC(=O)[C@H]([NH3+])[C@@H](C)S 104653661 573126255 /nfs/dbraw/zinc/12/62/55/573126255.db2.gz LOUOXAPLVPCRAA-QWWZWVQMSA-N 1 1 149.215 -0.195 10 30 ABEEMO O=CC[N@@H+]1CC[C@H](CCO)C1 123694272 573129114 /nfs/dbraw/zinc/12/91/14/573129114.db2.gz LOMQCSGZGCPNAY-MRVPVSSYSA-N 1 1 157.213 -0.110 10 30 ABEEMO C[C@H]([NH3+])C(=O)OCC#N 104656037 573129970 /nfs/dbraw/zinc/12/99/70/573129970.db2.gz NVUAYWBGENIOKY-BYPYZUCNSA-N 1 1 128.131 -0.600 10 30 ABEEMO C[C@@H]([NH3+])C(=O)OCC#N 104656042 573131841 /nfs/dbraw/zinc/13/18/41/573131841.db2.gz NVUAYWBGENIOKY-SCSAIBSYSA-N 1 1 128.131 -0.600 10 30 ABEEMO NC(=O)ONC1=[NH+]CCC1 104655321 573132985 /nfs/dbraw/zinc/13/29/85/573132985.db2.gz QPWGKSYXCPOWCY-UHFFFAOYSA-N 1 1 143.146 -0.221 10 30 ABEEMO N#CCOC(=O)C[NH3+] 104655677 573133689 /nfs/dbraw/zinc/13/36/89/573133689.db2.gz HHTZFNHKNMWISR-UHFFFAOYSA-N 1 1 114.104 -0.988 10 30 ABEEMO N/C(NCc1cscn1)=[NH+]\O 82627161 573135279 /nfs/dbraw/zinc/13/52/79/573135279.db2.gz OYUYCGAWGXVMDZ-UHFFFAOYSA-N 1 1 172.213 -0.063 10 30 ABEEMO CC/C=[NH+]\[C@H](CC)C(C(N)=O)C(N)=O 308280330 573136219 /nfs/dbraw/zinc/13/62/19/573136219.db2.gz XHKDTJUKSQVJCG-BUMXUPNCSA-N 1 1 199.254 -0.167 10 30 ABEEMO CC/C=[NH+]\[C@@H](CC)C(C(N)=O)C(N)=O 308280331 573136420 /nfs/dbraw/zinc/13/64/20/573136420.db2.gz XHKDTJUKSQVJCG-QOICWCORSA-N 1 1 199.254 -0.167 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CCN1C[C@@](C)(N)C#N 235484262 573138652 /nfs/dbraw/zinc/13/86/52/573138652.db2.gz NPIJEIBLOBSGCP-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO N#CCNC[C@H]1C[N@H+]2CCC[C@H]2CO1 85790739 573139675 /nfs/dbraw/zinc/13/96/75/573139675.db2.gz QMPYUIGIVOFCBX-UWVGGRQHSA-N 1 1 195.266 -0.037 10 30 ABEEMO N#CCNC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 85790734 573139733 /nfs/dbraw/zinc/13/97/33/573139733.db2.gz QMPYUIGIVOFCBX-NXEZZACHSA-N 1 1 195.266 -0.037 10 30 ABEEMO C=CC[C@@H]([NH3+])C(=O)NCc1cnc[nH]1 128940383 573141048 /nfs/dbraw/zinc/14/10/48/573141048.db2.gz KVQWHRXPTWEDEK-MRVPVSSYSA-N 1 1 194.238 -0.071 10 30 ABEEMO N#CCNC[C@H]1C[N@H+]2CCC[C@@H]2CO1 85790737 573142592 /nfs/dbraw/zinc/14/25/92/573142592.db2.gz QMPYUIGIVOFCBX-ZJUUUORDSA-N 1 1 195.266 -0.037 10 30 ABEEMO N#CCNC[C@@H]1C[N@H+]2CCC[C@H]2CO1 85790736 573142747 /nfs/dbraw/zinc/14/27/47/573142747.db2.gz QMPYUIGIVOFCBX-VHSXEESVSA-N 1 1 195.266 -0.037 10 30 ABEEMO C=CC[C@H]([NH3+])C(=O)NCc1cnc[nH]1 128940154 573143903 /nfs/dbraw/zinc/14/39/03/573143903.db2.gz KVQWHRXPTWEDEK-QMMMGPOBSA-N 1 1 194.238 -0.071 10 30 ABEEMO CN1CC[N@@H+](C)C[C@H]1CNCC#N 82669064 573152172 /nfs/dbraw/zinc/15/21/72/573152172.db2.gz BWWQTOSXXDGJKK-SECBINFHSA-N 1 1 182.271 -0.655 10 30 ABEEMO C#CC[N@@H+](CCO)CCNC(C)=O 308282571 573152848 /nfs/dbraw/zinc/15/28/48/573152848.db2.gz XOOUFXDYCBSJFE-UHFFFAOYSA-N 1 1 184.239 -0.950 10 30 ABEEMO C#CC[N@H+](CCO)CCNC(C)=O 308282571 573152857 /nfs/dbraw/zinc/15/28/57/573152857.db2.gz XOOUFXDYCBSJFE-UHFFFAOYSA-N 1 1 184.239 -0.950 10 30 ABEEMO C[C@H](C#N)NC[C@@H]1C[N@@H+](C)CCN1C 82669046 573154012 /nfs/dbraw/zinc/15/40/12/573154012.db2.gz NJDAYOIWYXHLAG-NXEZZACHSA-N 1 1 196.298 -0.266 10 30 ABEEMO NN=C(N)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 85800883 573157742 /nfs/dbraw/zinc/15/77/42/573157742.db2.gz GSPUMDAYTZTLBW-RQJHMYQMSA-N 1 1 184.243 -0.920 10 30 ABEEMO NN=C(N)[C@@H]1C[N@H+]2CCC[C@@H]2CO1 85800883 573157750 /nfs/dbraw/zinc/15/77/50/573157750.db2.gz GSPUMDAYTZTLBW-RQJHMYQMSA-N 1 1 184.243 -0.920 10 30 ABEEMO NN=C(N)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 85800892 573158732 /nfs/dbraw/zinc/15/87/32/573158732.db2.gz GSPUMDAYTZTLBW-RNFRBKRXSA-N 1 1 184.243 -0.920 10 30 ABEEMO NN=C(N)[C@H]1C[N@H+]2CCC[C@@H]2CO1 85800892 573158739 /nfs/dbraw/zinc/15/87/39/573158739.db2.gz GSPUMDAYTZTLBW-RNFRBKRXSA-N 1 1 184.243 -0.920 10 30 ABEEMO C#CCC[N@@H+](C)CC(=O)N(C)OC 308507300 573159095 /nfs/dbraw/zinc/15/90/95/573159095.db2.gz ZWKZQPVPJCGRMO-UHFFFAOYSA-N 1 1 184.239 -0.039 10 30 ABEEMO C#CCC[N@H+](C)CC(=O)N(C)OC 308507300 573159100 /nfs/dbraw/zinc/15/91/00/573159100.db2.gz ZWKZQPVPJCGRMO-UHFFFAOYSA-N 1 1 184.239 -0.039 10 30 ABEEMO NN=C(N)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 85800884 573159740 /nfs/dbraw/zinc/15/97/40/573159740.db2.gz GSPUMDAYTZTLBW-BQBZGAKWSA-N 1 1 184.243 -0.920 10 30 ABEEMO NN=C(N)[C@@H]1C[N@H+]2CCC[C@H]2CO1 85800884 573159745 /nfs/dbraw/zinc/15/97/45/573159745.db2.gz GSPUMDAYTZTLBW-BQBZGAKWSA-N 1 1 184.243 -0.920 10 30 ABEEMO NC(=[NH2+])N=NC1CCOC1 82686882 573159756 /nfs/dbraw/zinc/15/97/56/573159756.db2.gz CXAIBBGHEIKOMB-YWEYNIOJSA-N 1 1 142.162 -0.964 10 30 ABEEMO C[C@H](C#N)OCCn1cnc(C[NH3+])n1 308513109 573165229 /nfs/dbraw/zinc/16/52/29/573165229.db2.gz CZLKZSQOKPVXRW-SSDOTTSWSA-N 1 1 195.226 -0.335 10 30 ABEEMO C[C@@H](C#N)OCCn1cnc(C[NH3+])n1 308513110 573165786 /nfs/dbraw/zinc/16/57/86/573165786.db2.gz CZLKZSQOKPVXRW-ZETCQYMHSA-N 1 1 195.226 -0.335 10 30 ABEEMO C[N@H+]1CC[C@@H](CC=O)[C@@H](O)C1 259354059 573175100 /nfs/dbraw/zinc/17/51/00/573175100.db2.gz PSRBQDLHFHBSTA-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[N@H+]1CC[C@H](CC=O)[C@@H](O)C1 259354054 573175714 /nfs/dbraw/zinc/17/57/14/573175714.db2.gz PSRBQDLHFHBSTA-SFYZADRCSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[N@H+]1CC[C@@H](CC=O)[C@H](O)C1 259354047 573176567 /nfs/dbraw/zinc/17/65/67/573176567.db2.gz PSRBQDLHFHBSTA-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[N@H+]1CC[C@H](CC=O)[C@H](O)C1 259354039 573177146 /nfs/dbraw/zinc/17/71/46/573177146.db2.gz PSRBQDLHFHBSTA-HTQZYQBOSA-N 1 1 157.213 -0.112 10 30 ABEEMO C[N@H+]1CC[C@@H](OS(C)(=O)=O)C1 115254169 573177528 /nfs/dbraw/zinc/17/75/28/573177528.db2.gz ZLSJKTQPVNLALJ-ZCFIWIBFSA-N 1 1 179.241 -0.333 10 30 ABEEMO C[N@H+]1CC[C@@](O)(CC#N)C1 85877898 573178716 /nfs/dbraw/zinc/17/87/16/573178716.db2.gz XZLNAJSBYUQVOW-ZETCQYMHSA-N 1 1 140.186 -0.033 10 30 ABEEMO C[N@H+]1CC[C@](O)(CC#N)C1 85877892 573179841 /nfs/dbraw/zinc/17/98/41/573179841.db2.gz XZLNAJSBYUQVOW-SSDOTTSWSA-N 1 1 140.186 -0.033 10 30 ABEEMO C[NH+](C)CCN=CNCC#N 238305779 573182161 /nfs/dbraw/zinc/18/21/61/573182161.db2.gz NTNBVYPETXJKTA-UHFFFAOYSA-N 1 1 154.217 -0.311 10 30 ABEEMO C[N@H+]1CC[C@@](O)([C@]2(C#N)CCOC2)C1 85882872 573185719 /nfs/dbraw/zinc/18/57/19/573185719.db2.gz BUJAPFCVISKCII-UWVGGRQHSA-N 1 1 196.250 -0.017 10 30 ABEEMO CN(C)/N=C/C[N@@H+]1CCC[C@H](O)C1 238306236 573188766 /nfs/dbraw/zinc/18/87/66/573188766.db2.gz GJWOFJDZJJIRFL-UMYFRRCYSA-N 1 1 185.271 -0.010 10 30 ABEEMO CN(C)/N=C/C[N@H+]1CCC[C@H](O)C1 238306236 573188770 /nfs/dbraw/zinc/18/87/70/573188770.db2.gz GJWOFJDZJJIRFL-UMYFRRCYSA-N 1 1 185.271 -0.010 10 30 ABEEMO N#C[C@H]1CS(=O)(=O)CC[C@H]1[NH3+] 257967791 573196899 /nfs/dbraw/zinc/19/68/99/573196899.db2.gz YDIBICMVPUGOFO-NTSWFWBYSA-N 1 1 174.225 -0.728 10 30 ABEEMO N#C[C@@H]1CS(=O)(=O)CC[C@H]1[NH3+] 257967792 573197518 /nfs/dbraw/zinc/19/75/18/573197518.db2.gz YDIBICMVPUGOFO-PHDIDXHHSA-N 1 1 174.225 -0.728 10 30 ABEEMO N#C[C@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 257967795 573197769 /nfs/dbraw/zinc/19/77/69/573197769.db2.gz YDIBICMVPUGOFO-WDSKDSINSA-N 1 1 174.225 -0.728 10 30 ABEEMO N#C[C@@H]1CS(=O)(=O)CC[C@@H]1[NH3+] 257967794 573198054 /nfs/dbraw/zinc/19/80/54/573198054.db2.gz YDIBICMVPUGOFO-RITPCOANSA-N 1 1 174.225 -0.728 10 30 ABEEMO C=C(O)NC(NC)=[NH+]C 104704049 573203807 /nfs/dbraw/zinc/20/38/07/573203807.db2.gz NZWJTYKVIKTLIC-UHFFFAOYSA-N 1 1 129.163 -0.672 10 30 ABEEMO CN/C(=[NH+]\C)OC(C)=O 104705462 573206826 /nfs/dbraw/zinc/20/68/26/573206826.db2.gz LCZJIRBRKQHHKP-UHFFFAOYSA-N 1 1 130.147 -0.245 10 30 ABEEMO O=C[C@@H]1C=C[C@@H](C=O)[NH2+]1 104705430 573207731 /nfs/dbraw/zinc/20/77/31/573207731.db2.gz FQLTYKRCJUQSKN-WDSKDSINSA-N 1 1 125.127 -0.719 10 30 ABEEMO O=C[C@@H]1C=C[C@H](C=O)[NH2+]1 104705426 573209645 /nfs/dbraw/zinc/20/96/45/573209645.db2.gz FQLTYKRCJUQSKN-OLQVQODUSA-N 1 1 125.127 -0.719 10 30 ABEEMO C[N@H+]1CC[C@@H](NC(=O)NCC=O)C1 258252192 573209712 /nfs/dbraw/zinc/20/97/12/573209712.db2.gz APIARBRCMKDGNB-SSDOTTSWSA-N 1 1 185.227 -0.811 10 30 ABEEMO C#CCC[NH2+]CCN1CCN(C)CC1 125896037 573210442 /nfs/dbraw/zinc/21/04/42/573210442.db2.gz ZNKYUUJOLPRDED-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO C[N@H+]1CC[C@H](NC(=O)NCC=O)C1 258252217 573210885 /nfs/dbraw/zinc/21/08/85/573210885.db2.gz APIARBRCMKDGNB-ZETCQYMHSA-N 1 1 185.227 -0.811 10 30 ABEEMO CC[N@H+]1CCO[C@H](C/C(N)=N/O)C1 86004881 573221665 /nfs/dbraw/zinc/22/16/65/573221665.db2.gz CDYWTHHHIKULDX-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C#CCCC[N@@H+]1CC[C@@](O)(C(N)=O)C1 308518982 573223640 /nfs/dbraw/zinc/22/36/40/573223640.db2.gz WPWKUGWPUYFPEB-JTQLQIEISA-N 1 1 196.250 -0.678 10 30 ABEEMO CCNC(=O)NCC[NH2+]CCC#N 308318483 573223760 /nfs/dbraw/zinc/22/37/60/573223760.db2.gz YSMOZDFWOZDOJM-UHFFFAOYSA-N 1 1 184.243 -0.191 10 30 ABEEMO C[NH+](C)C1(CC=O)COC1 238321158 573228283 /nfs/dbraw/zinc/22/82/83/573228283.db2.gz JZSMYRIQDHQPBX-UHFFFAOYSA-N 1 1 143.186 -0.094 10 30 ABEEMO COC[C@@H](O)C[N@@H+](C)CC=O 50158044 573241954 /nfs/dbraw/zinc/24/19/54/573241954.db2.gz IKQWPFUXTBICCQ-ZETCQYMHSA-N 1 1 161.201 -0.876 10 30 ABEEMO COC[C@@H](O)C[N@H+](C)CC=O 50158044 573241949 /nfs/dbraw/zinc/24/19/49/573241949.db2.gz IKQWPFUXTBICCQ-ZETCQYMHSA-N 1 1 161.201 -0.876 10 30 ABEEMO N#CCCN[C@H]1CCC[N@@H+](CCO)C1 308523877 573245206 /nfs/dbraw/zinc/24/52/06/573245206.db2.gz WGIWDLOLYSCNKJ-JTQLQIEISA-N 1 1 197.282 -0.054 10 30 ABEEMO N#CCCN[C@H]1CCC[N@H+](CCO)C1 308523877 573245215 /nfs/dbraw/zinc/24/52/15/573245215.db2.gz WGIWDLOLYSCNKJ-JTQLQIEISA-N 1 1 197.282 -0.054 10 30 ABEEMO C[N@@H+]1C[C@@H](C=O)C[C@@H]1C=O 238316689 573246291 /nfs/dbraw/zinc/24/62/91/573246291.db2.gz QNAQQILVOCAYOR-NKWVEPMBSA-N 1 1 141.170 -0.296 10 30 ABEEMO C[N@H+]1C[C@@H](C=O)C[C@@H]1C=O 238316689 573246297 /nfs/dbraw/zinc/24/62/97/573246297.db2.gz QNAQQILVOCAYOR-NKWVEPMBSA-N 1 1 141.170 -0.296 10 30 ABEEMO C[N@@H+](CC=O)CCO 105283692 573251380 /nfs/dbraw/zinc/25/13/80/573251380.db2.gz QPMYCHHFSJMYSJ-UHFFFAOYSA-N 1 1 117.148 -0.891 10 30 ABEEMO C[N@H+](CC=O)CCO 105283692 573251382 /nfs/dbraw/zinc/25/13/82/573251382.db2.gz QPMYCHHFSJMYSJ-UHFFFAOYSA-N 1 1 117.148 -0.891 10 30 ABEEMO C=CCNC(=O)C[C@@H]1C[N@H+](C)CCN1 258613429 573256361 /nfs/dbraw/zinc/25/63/61/573256361.db2.gz BJYFONFHVCBHLR-SECBINFHSA-N 1 1 197.282 -0.418 10 30 ABEEMO C=CCNC(=O)C[C@@H]1C[N@@H+](C)CCN1 258613429 573256364 /nfs/dbraw/zinc/25/63/64/573256364.db2.gz BJYFONFHVCBHLR-SECBINFHSA-N 1 1 197.282 -0.418 10 30 ABEEMO C[NH+](C)C[C@@](Cl)(C=O)CO 238328156 573268293 /nfs/dbraw/zinc/26/82/93/573268293.db2.gz KFBRQOUCXMTGGK-ZCFIWIBFSA-N 1 1 165.620 -0.283 10 30 ABEEMO C=CC[NH2+]CC(=O)c1cn(C)nn1 308329094 573259506 /nfs/dbraw/zinc/25/95/06/573259506.db2.gz JHRPLUFNSRKYCV-UHFFFAOYSA-N 1 1 180.211 -0.227 10 30 ABEEMO C=CC[NH2+]CC(=O)c1cnnn1C 129211599 573260546 /nfs/dbraw/zinc/26/05/46/573260546.db2.gz BKIPWWUMYFOLLN-UHFFFAOYSA-N 1 1 180.211 -0.227 10 30 ABEEMO N/C(C[N@H+](CCO)C1CC1)=N/O 105412567 573261990 /nfs/dbraw/zinc/26/19/90/573261990.db2.gz WAKKQFMZSQINPS-UHFFFAOYSA-N 1 1 173.216 -0.811 10 30 ABEEMO N/C(C[N@@H+](CCO)C1CC1)=N/O 105412567 573261997 /nfs/dbraw/zinc/26/19/97/573261997.db2.gz WAKKQFMZSQINPS-UHFFFAOYSA-N 1 1 173.216 -0.811 10 30 ABEEMO COCC[N@@H+](CCO)C[C@@H]1CO1 123923681 573263295 /nfs/dbraw/zinc/26/32/95/573263295.db2.gz UDGVACWFAILEGM-MRVPVSSYSA-N 1 1 175.228 -0.674 10 30 ABEEMO C[C@]1(C(N)=O)CC[N@@H+](CC=O)C1 235746554 573263329 /nfs/dbraw/zinc/26/33/29/573263329.db2.gz QTFFFRWXPDVGAE-QMMMGPOBSA-N 1 1 170.212 -0.617 10 30 ABEEMO C=C(C)[C@@H](NCC[NH+](C)C)C(N)=O 158881588 573264588 /nfs/dbraw/zinc/26/45/88/573264588.db2.gz WIMWJDXVVBCKBN-MRVPVSSYSA-N 1 1 185.271 -0.432 10 30 ABEEMO C#CCOCC[N@H+](C)[C@@H]1C[C@@H]1CO 308309972 573264592 /nfs/dbraw/zinc/26/45/92/573264592.db2.gz QSDRUCDIWPILCT-NXEZZACHSA-N 1 1 183.251 -0.051 10 30 ABEEMO C[N@@H+](CCCCC#N)C(CO)CO 393579163 573265391 /nfs/dbraw/zinc/26/53/91/573265391.db2.gz CGILGSMSBSNLDT-UHFFFAOYSA-N 1 1 186.255 -0.035 10 30 ABEEMO C=C(C)[C@H](NCC[NH+](C)C)C(N)=O 158881445 573268238 /nfs/dbraw/zinc/26/82/38/573268238.db2.gz WIMWJDXVVBCKBN-QMMMGPOBSA-N 1 1 185.271 -0.432 10 30 ABEEMO COC(=O)C[C@@H]([NH3+])CC#N 238327957 573268344 /nfs/dbraw/zinc/26/83/44/573268344.db2.gz PENYYCCLGIPIIY-YFKPBYRVSA-N 1 1 142.158 -0.210 10 30 ABEEMO CC[C@@H](CC#N)[NH+](CCO)CCO 40750627 573275273 /nfs/dbraw/zinc/27/52/73/573275273.db2.gz UKADUBQXNOOKAE-VIFPVBQESA-N 1 1 186.255 -0.035 10 30 ABEEMO CN[C@@]1(C#N)CCC[NH2+]C1 86161398 573278793 /nfs/dbraw/zinc/27/87/93/573278793.db2.gz URSIRNURYFROMN-SSDOTTSWSA-N 1 1 139.202 -0.148 10 30 ABEEMO COCC[N@H+](C)CC=O 105789503 573278137 /nfs/dbraw/zinc/27/81/37/573278137.db2.gz ZIXDNRNBZXTNRW-UHFFFAOYSA-N 1 1 131.175 -0.237 10 30 ABEEMO COCC[N@@H+](C)CC=O 105789503 573278147 /nfs/dbraw/zinc/27/81/47/573278147.db2.gz ZIXDNRNBZXTNRW-UHFFFAOYSA-N 1 1 131.175 -0.237 10 30 ABEEMO N#C[C@]1(N2CC[NH2+]CC2)CCCNC1 86161396 573278864 /nfs/dbraw/zinc/27/88/64/573278864.db2.gz WXNRLJAFWZAIFF-SNVBAGLBSA-N 1 1 194.282 -0.463 10 30 ABEEMO N#C[C@@]1(N2CC[NH2+]CC2)CCCNC1 86161395 573278952 /nfs/dbraw/zinc/27/89/52/573278952.db2.gz WXNRLJAFWZAIFF-JTQLQIEISA-N 1 1 194.282 -0.463 10 30 ABEEMO C[NH+]1CCN(C2(C#N)CNC2)CC1 86161392 573279837 /nfs/dbraw/zinc/27/98/37/573279837.db2.gz XQUIQOWWSTVFRV-UHFFFAOYSA-N 1 1 180.255 -0.901 10 30 ABEEMO C=CCN1CC[NH2+][C@H](CN)C1 259403196 573282648 /nfs/dbraw/zinc/28/26/48/573282648.db2.gz XWBRFIJZBBCQAG-MRVPVSSYSA-N 1 1 155.245 -0.595 10 30 ABEEMO C=CCN1CC[NH2+][C@@H](CN)C1 259403197 573284113 /nfs/dbraw/zinc/28/41/13/573284113.db2.gz XWBRFIJZBBCQAG-QMMMGPOBSA-N 1 1 155.245 -0.595 10 30 ABEEMO CN(C[C@H]1CCC[N@@H+]1C)/C(N)=N/O 86190239 573287952 /nfs/dbraw/zinc/28/79/52/573287952.db2.gz WSGVQKKXXIKLSQ-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CN(C[C@H]1CCC[N@H+]1C)/C(N)=N/O 86190239 573287959 /nfs/dbraw/zinc/28/79/59/573287959.db2.gz WSGVQKKXXIKLSQ-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO CN(C[C@@H]1CCC[N@@H+]1C)/C(N)=N/O 86190241 573289286 /nfs/dbraw/zinc/28/92/86/573289286.db2.gz WSGVQKKXXIKLSQ-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CN(C[C@@H]1CCC[N@H+]1C)/C(N)=N/O 86190241 573289293 /nfs/dbraw/zinc/28/92/93/573289293.db2.gz WSGVQKKXXIKLSQ-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO CC(C)[N@H+](CC=O)CCO 106400930 573301526 /nfs/dbraw/zinc/30/15/26/573301526.db2.gz WBEJYHANLXOUMO-UHFFFAOYSA-N 1 1 145.202 -0.112 10 30 ABEEMO CCC[N@H+](CC=O)CCO 106398060 573301737 /nfs/dbraw/zinc/30/17/37/573301737.db2.gz OHEMGNJYAIXFJE-UHFFFAOYSA-N 1 1 145.202 -0.110 10 30 ABEEMO C[N@H+](C/C(N)=N/O)[C@@H]1CCCOC1 224871647 573304685 /nfs/dbraw/zinc/30/46/85/573304685.db2.gz MKRWWLWIXHPOTE-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[N@@H+](C/C(N)=N/O)[C@@H]1CCCOC1 224871647 573304688 /nfs/dbraw/zinc/30/46/88/573304688.db2.gz MKRWWLWIXHPOTE-SSDOTTSWSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[N@H+](C/C(N)=N/O)[C@H]1CCCOC1 224871694 573305451 /nfs/dbraw/zinc/30/54/51/573305451.db2.gz MKRWWLWIXHPOTE-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[N@@H+](C/C(N)=N/O)[C@H]1CCCOC1 224871694 573305458 /nfs/dbraw/zinc/30/54/58/573305458.db2.gz MKRWWLWIXHPOTE-ZETCQYMHSA-N 1 1 187.243 -0.156 10 30 ABEEMO C[C@H](O)C[N@H+](C)CC=O 106577061 573307604 /nfs/dbraw/zinc/30/76/04/573307604.db2.gz GUNNNCCBXVUJFO-LURJTMIESA-N 1 1 131.175 -0.502 10 30 ABEEMO C[C@H](O)C[N@@H+](C)CC=O 106577061 573307608 /nfs/dbraw/zinc/30/76/08/573307608.db2.gz GUNNNCCBXVUJFO-LURJTMIESA-N 1 1 131.175 -0.502 10 30 ABEEMO CC(C)[N@H+]1CC[C@@H](CNC(N)N=N)C1 82955601 573321278 /nfs/dbraw/zinc/32/12/78/573321278.db2.gz JOWWJHLLCDTPPS-QMMMGPOBSA-N 1 1 199.302 -0.505 10 30 ABEEMO CC[N@H+]1CCC[C@H]1CNC(N)N=N 82955446 573321754 /nfs/dbraw/zinc/32/17/54/573321754.db2.gz SFGNXBDSPPDVFO-ZETCQYMHSA-N 1 1 185.275 -0.751 10 30 ABEEMO CC[N@H+]1CCC[C@@H](NC(N)N=N)C1 82955624 573323473 /nfs/dbraw/zinc/32/34/73/573323473.db2.gz CWRIOTGEZSQDJG-SSDOTTSWSA-N 1 1 185.275 -0.751 10 30 ABEEMO CN1CCC[C@H](N(C)C(N)=[NH+]N)C1 82955804 573327509 /nfs/dbraw/zinc/32/75/09/573327509.db2.gz VFYVPUGJFZTOOU-ZETCQYMHSA-N 1 1 185.275 -0.799 10 30 ABEEMO CN1CCCC[C@H]1CNC(N)=[NH+]N 82955663 573330260 /nfs/dbraw/zinc/33/02/60/573330260.db2.gz WDXINSIONINXEA-ZETCQYMHSA-N 1 1 185.275 -0.751 10 30 ABEEMO C[C@@H]1C[N@H+](C)CC1=NNCCCO 308350576 573341432 /nfs/dbraw/zinc/34/14/32/573341432.db2.gz YCCNJGYXVRWEAZ-MRVPVSSYSA-N 1 1 185.271 -0.104 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CC1=NNCCCO 308350576 573341437 /nfs/dbraw/zinc/34/14/37/573341437.db2.gz YCCNJGYXVRWEAZ-MRVPVSSYSA-N 1 1 185.271 -0.104 10 30 ABEEMO C[C@H]1C[N@H+](C)CC1=NNCCCO 308350577 573341097 /nfs/dbraw/zinc/34/10/97/573341097.db2.gz YCCNJGYXVRWEAZ-QMMMGPOBSA-N 1 1 185.271 -0.104 10 30 ABEEMO C[C@H]1C[N@@H+](C)CC1=NNCCCO 308350577 573341103 /nfs/dbraw/zinc/34/11/03/573341103.db2.gz YCCNJGYXVRWEAZ-QMMMGPOBSA-N 1 1 185.271 -0.104 10 30 ABEEMO COC(=O)C[C@H]([NH3+])CC#N 238357748 573342958 /nfs/dbraw/zinc/34/29/58/573342958.db2.gz PENYYCCLGIPIIY-RXMQYKEDSA-N 1 1 142.158 -0.210 10 30 ABEEMO CNN=C1CC[N@H+](C)C1 393938161 573343127 /nfs/dbraw/zinc/34/31/27/573343127.db2.gz FDTOORKCTUYCDW-UHFFFAOYSA-N 1 1 127.191 -0.103 10 30 ABEEMO CNN=C1CC[N@@H+](C)C1 393938161 573343131 /nfs/dbraw/zinc/34/31/31/573343131.db2.gz FDTOORKCTUYCDW-UHFFFAOYSA-N 1 1 127.191 -0.103 10 30 ABEEMO C[NH+]1CCN(CC#CC=O)CC1 258288258 573345579 /nfs/dbraw/zinc/34/55/79/573345579.db2.gz TUIHBXBNVMLZQU-UHFFFAOYSA-N 1 1 166.224 -0.564 10 30 ABEEMO C[N@H+]1CC[C@H](OS(C)(=O)=O)C1 117554132 573349274 /nfs/dbraw/zinc/34/92/74/573349274.db2.gz ZLSJKTQPVNLALJ-LURJTMIESA-N 1 1 179.241 -0.333 10 30 ABEEMO C[N@H+]1CC[C@@H](CCNC(=O)C#N)C1 258636194 573350262 /nfs/dbraw/zinc/35/02/62/573350262.db2.gz FIBJNHKHYZNFAV-MRVPVSSYSA-N 1 1 181.239 -0.032 10 30 ABEEMO C#CC[N@@H+]1CC[C@@H](OCC(N)=O)C1 308357570 573355349 /nfs/dbraw/zinc/35/53/49/573355349.db2.gz BNDNDWRENHNJTB-MRVPVSSYSA-N 1 1 182.223 -0.804 10 30 ABEEMO C[N@@H+]1CCN(CC#N)C[C@@H]1CO 107122221 573360200 /nfs/dbraw/zinc/36/02/00/573360200.db2.gz XHCJCXIKWFKMDY-MRVPVSSYSA-N 1 1 169.228 -0.882 10 30 ABEEMO C[N@H+]1CCN(CC#N)C[C@@H]1CO 107122221 573360202 /nfs/dbraw/zinc/36/02/02/573360202.db2.gz XHCJCXIKWFKMDY-MRVPVSSYSA-N 1 1 169.228 -0.882 10 30 ABEEMO CN1CCN(CCC#CC[NH3+])CC1 258318232 573365046 /nfs/dbraw/zinc/36/50/46/573365046.db2.gz VXRLOMZTZGPXSC-UHFFFAOYSA-N 1 1 181.283 -0.414 10 30 ABEEMO CC[C@H](CC#N)[N@@H+]1C[C@H](O)[C@H](O)C1 86331125 573367097 /nfs/dbraw/zinc/36/70/97/573367097.db2.gz XETDNZFTESZKLX-HLTSFMKQSA-N 1 1 184.239 -0.284 10 30 ABEEMO CC[C@H](CC#N)[N@H+]1C[C@H](O)[C@H](O)C1 86331125 573367102 /nfs/dbraw/zinc/36/71/02/573367102.db2.gz XETDNZFTESZKLX-HLTSFMKQSA-N 1 1 184.239 -0.284 10 30 ABEEMO CC1=NOC(=O)C1C[NH3+] 117915026 573376537 /nfs/dbraw/zinc/37/65/37/573376537.db2.gz CDSSSJPWKLNDND-SCSAIBSYSA-N 1 1 128.131 -0.506 10 30 ABEEMO C[NH+](C)CC#CC=O 258327621 573377029 /nfs/dbraw/zinc/37/70/29/573377029.db2.gz WSNWHJJMQWCZQH-UHFFFAOYSA-N 1 1 111.144 -0.250 10 30 ABEEMO CC[N@@H+](C)C[C@H](O)CN(C)CC=O 714688739 573391586 /nfs/dbraw/zinc/39/15/86/573391586.db2.gz OFCAMAIKTRXFPN-VIFPVBQESA-N 1 1 188.271 -0.570 10 30 ABEEMO CC[N@@H+](C)C[C@@H](O)CN(C)CC=O 714688736 573393265 /nfs/dbraw/zinc/39/32/65/573393265.db2.gz OFCAMAIKTRXFPN-SECBINFHSA-N 1 1 188.271 -0.570 10 30 ABEEMO N#CCC[NH2+]CCNC(N)=O 133227173 573394193 /nfs/dbraw/zinc/39/41/93/573394193.db2.gz FFWIJZQXKRHIDQ-UHFFFAOYSA-N 1 1 156.189 -0.842 10 30 ABEEMO CC[N@@H+](C)CCNC(=O)C=NOC 308380580 573401945 /nfs/dbraw/zinc/40/19/45/573401945.db2.gz UPSIOZDGENXPNR-UHFFFAOYSA-N 1 1 187.243 -0.314 10 30 ABEEMO C[C@@H]1[C@H](C#N)[C@H](O)C[N@@H+]1C 107217863 573407438 /nfs/dbraw/zinc/40/74/38/573407438.db2.gz KBDSRQDUQYMMJB-DSYKOEDSSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[C@H](C#N)[C@H](O)C[N@H+]1C 107217863 573407443 /nfs/dbraw/zinc/40/74/43/573407443.db2.gz KBDSRQDUQYMMJB-DSYKOEDSSA-N 1 1 140.186 -0.179 10 30 ABEEMO C[C@@H]1[NH2+]CC2=NOC(=O)[C@@H]21 107217785 573408119 /nfs/dbraw/zinc/40/81/19/573408119.db2.gz BFOXBENSHMSQFB-WVZVXSGGSA-N 1 1 140.142 -0.493 10 30 ABEEMO C[N@H+]1CC[C@H](C#N)[C@H](O)C1 107217890 573408157 /nfs/dbraw/zinc/40/81/57/573408157.db2.gz JQVYOTZAYDEXBL-RNFRBKRXSA-N 1 1 140.186 -0.177 10 30 ABEEMO C#CC[N@@H+]1CC[C@@](CO)(OC)C1 401880797 573411636 /nfs/dbraw/zinc/41/16/36/573411636.db2.gz QEEXEDNPUDNTON-SECBINFHSA-N 1 1 169.224 -0.297 10 30 ABEEMO C#CC[N@@H+]1CC[C@](CO)(OC)C1 401880798 573411703 /nfs/dbraw/zinc/41/17/03/573411703.db2.gz QEEXEDNPUDNTON-VIFPVBQESA-N 1 1 169.224 -0.297 10 30 ABEEMO N#CCCCC[N@H+]1CCNC[C@@H](O)C1 308577266 573413241 /nfs/dbraw/zinc/41/32/41/573413241.db2.gz ICMPQZKGXFQNFF-SNVBAGLBSA-N 1 1 197.282 -0.054 10 30 ABEEMO N#CCCCC[N@@H+]1CCNC[C@@H](O)C1 308577266 573413247 /nfs/dbraw/zinc/41/32/47/573413247.db2.gz ICMPQZKGXFQNFF-SNVBAGLBSA-N 1 1 197.282 -0.054 10 30 ABEEMO C[C@H]1[C@@H]2C(=O)ON=C2C[N@@H+]1C 107219633 573413619 /nfs/dbraw/zinc/41/36/19/573413619.db2.gz PPPFKCSVBCIPMS-NJGYIYPDSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@H]1[C@@H]2C(=O)ON=C2C[N@H+]1C 107219633 573413623 /nfs/dbraw/zinc/41/36/23/573413623.db2.gz PPPFKCSVBCIPMS-NJGYIYPDSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@@H]1[C@H]2C(=O)ON=C2C[N@@H+]1C 107219623 573415953 /nfs/dbraw/zinc/41/59/53/573415953.db2.gz PPPFKCSVBCIPMS-INEUFUBQSA-N 1 1 154.169 -0.151 10 30 ABEEMO C[C@@H]1[C@H]2C(=O)ON=C2C[N@H+]1C 107219623 573415959 /nfs/dbraw/zinc/41/59/59/573415959.db2.gz PPPFKCSVBCIPMS-INEUFUBQSA-N 1 1 154.169 -0.151 10 30 ABEEMO C=C(CO)C[NH+]1CCN(C)CC1 258026548 573422970 /nfs/dbraw/zinc/42/29/70/573422970.db2.gz BVPGNRSKLATYRP-UHFFFAOYSA-N 1 1 170.256 -0.218 10 30 ABEEMO N#CC[C@H]1CNCC[C@@H]1[NH3+] 258649778 573426068 /nfs/dbraw/zinc/42/60/68/573426068.db2.gz ZKFRTSFIHNPAFD-BQBZGAKWSA-N 1 1 139.202 -0.163 10 30 ABEEMO N#CC[C@@H]1CNCC[C@H]1[NH3+] 258649792 573429354 /nfs/dbraw/zinc/42/93/54/573429354.db2.gz ZKFRTSFIHNPAFD-RNFRBKRXSA-N 1 1 139.202 -0.163 10 30 ABEEMO CC[S@@](=O)CC[NH2+]C/C(N)=N/O 217364280 573433330 /nfs/dbraw/zinc/43/33/30/573433330.db2.gz MYWXRTZCXXGNGR-GFCCVEGCSA-N 1 1 193.272 -0.909 10 30 ABEEMO C[C@@H](O)C[C@@H](C=O)[NH+](C)C 238394693 573433751 /nfs/dbraw/zinc/43/37/51/573433751.db2.gz FYFQVLFPWIDDLE-RQJHMYQMSA-N 1 1 145.202 -0.114 10 30 ABEEMO C#C[C@@]1(O)CCCN(CC#CC[NH3+])C1 717425931 573439802 /nfs/dbraw/zinc/43/98/02/573439802.db2.gz CVBHQCIUVUCLQK-LLVKDONJSA-N 1 1 192.262 -0.591 10 30 ABEEMO CN1CC[NH+](CCC#CCO)CC1 258344682 573436614 /nfs/dbraw/zinc/43/66/14/573436614.db2.gz YBPQVJFBMUXESF-UHFFFAOYSA-N 1 1 182.267 -0.380 10 30 ABEEMO C[N@H+]1CC[C@H](C#N)[C@@H](N)C1 258655680 573437501 /nfs/dbraw/zinc/43/75/01/573437501.db2.gz ZXUACDOKIRUFOJ-RQJHMYQMSA-N 1 1 139.202 -0.211 10 30 ABEEMO CN1CC[C@H](C#N)[C@@H]([NH3+])C1 258655680 573437511 /nfs/dbraw/zinc/43/75/11/573437511.db2.gz ZXUACDOKIRUFOJ-RQJHMYQMSA-N 1 1 139.202 -0.211 10 30 ABEEMO C[N@H+]1CC[C@@H](C#N)[C@@H](N)C1 258655670 573437580 /nfs/dbraw/zinc/43/75/80/573437580.db2.gz ZXUACDOKIRUFOJ-BQBZGAKWSA-N 1 1 139.202 -0.211 10 30 ABEEMO CN1CC[C@@H](C#N)[C@@H]([NH3+])C1 258655670 573437592 /nfs/dbraw/zinc/43/75/92/573437592.db2.gz ZXUACDOKIRUFOJ-BQBZGAKWSA-N 1 1 139.202 -0.211 10 30 ABEEMO C[C@@H]([NH3+])[C@H](C#N)N1CCOCC1 238395163 573438350 /nfs/dbraw/zinc/43/83/50/573438350.db2.gz HFWSFIPMWACEFV-SFYZADRCSA-N 1 1 169.228 -0.442 10 30 ABEEMO C[N@H+]1CC[C@@H](C#N)[C@H](N)C1 258655671 573440106 /nfs/dbraw/zinc/44/01/06/573440106.db2.gz ZXUACDOKIRUFOJ-NKWVEPMBSA-N 1 1 139.202 -0.211 10 30 ABEEMO CN1CC[C@@H](C#N)[C@H]([NH3+])C1 258655671 573440116 /nfs/dbraw/zinc/44/01/16/573440116.db2.gz ZXUACDOKIRUFOJ-NKWVEPMBSA-N 1 1 139.202 -0.211 10 30 ABEEMO C=CCNC(=O)[C@H](C)[NH2+]CCN 50523128 573442867 /nfs/dbraw/zinc/44/28/67/573442867.db2.gz TYJFBNNHOPAVAY-ZETCQYMHSA-N 1 1 171.244 -0.775 10 30 ABEEMO C[N@H+]1CC[C@H](NC(=O)C#N)C1 258656559 573443691 /nfs/dbraw/zinc/44/36/91/573443691.db2.gz HRTRMPLEVXOBEL-LURJTMIESA-N 1 1 153.185 -0.670 10 30 ABEEMO C[N@H+]1CCC[C@@H]([C@H](N)C=O)C1 259453092 573447148 /nfs/dbraw/zinc/44/71/48/573447148.db2.gz QNGVGVUTDABMSN-HTQZYQBOSA-N 1 1 156.229 -0.146 10 30 ABEEMO C[N@H+]1CCC[C@H]([C@H](N)C=O)C1 259453093 573447322 /nfs/dbraw/zinc/44/73/22/573447322.db2.gz QNGVGVUTDABMSN-JGVFFNPUSA-N 1 1 156.229 -0.146 10 30 ABEEMO C[N@H+]1CCC[C@H]([C@@H](N)C=O)C1 259453097 573447786 /nfs/dbraw/zinc/44/77/86/573447786.db2.gz QNGVGVUTDABMSN-YUMQZZPRSA-N 1 1 156.229 -0.146 10 30 ABEEMO C[C@@H](O)C[C@H](C=O)[NH+](C)C 238398821 573448177 /nfs/dbraw/zinc/44/81/77/573448177.db2.gz FYFQVLFPWIDDLE-RNFRBKRXSA-N 1 1 145.202 -0.114 10 30 ABEEMO C[N@H+]1CC[C@@H](NC(=O)C#N)C1 258656563 573448319 /nfs/dbraw/zinc/44/83/19/573448319.db2.gz HRTRMPLEVXOBEL-ZCFIWIBFSA-N 1 1 153.185 -0.670 10 30 ABEEMO C[N@H+]1CC[C@@H]([C@@H](N)C=O)C1 259454835 573452977 /nfs/dbraw/zinc/45/29/77/573452977.db2.gz QOLBHDPUQKMUNS-RQJHMYQMSA-N 1 1 142.202 -0.536 10 30 ABEEMO C#C[C@@H](C)[N@@H+](C)CCO 238410519 573455069 /nfs/dbraw/zinc/45/50/69/573455069.db2.gz JFEBKUVQNDCLFR-SSDOTTSWSA-N 1 1 127.187 -0.068 10 30 ABEEMO C[N@H+]1CC[C@@H]([C@H](N)C=O)C1 259454834 573455760 /nfs/dbraw/zinc/45/57/60/573455760.db2.gz QOLBHDPUQKMUNS-RNFRBKRXSA-N 1 1 142.202 -0.536 10 30 ABEEMO CN[C@@H](C#N)CN(C)[C@H]1CC[N@@H+](C)C1 308591188 573456487 /nfs/dbraw/zinc/45/64/87/573456487.db2.gz VNYWDEXJAUCJJA-UWVGGRQHSA-N 1 1 196.298 -0.266 10 30 ABEEMO C[N@H+]1CCC[C@@H]1CNC(=O)NCC=O 258377602 573461934 /nfs/dbraw/zinc/46/19/34/573461934.db2.gz HBIXYNNSAIGOSA-MRVPVSSYSA-N 1 1 199.254 -0.421 10 30 ABEEMO N#C[C@@H]1C[NH2+]C[C@@H](O)C1 259461413 573466087 /nfs/dbraw/zinc/46/60/87/573466087.db2.gz ADCINUSKCOWMGY-RITPCOANSA-N 1 1 126.159 -0.520 10 30 ABEEMO N#C[C@H]1C[NH2+]C[C@@H](O)C1 259461415 573466349 /nfs/dbraw/zinc/46/63/49/573466349.db2.gz ADCINUSKCOWMGY-WDSKDSINSA-N 1 1 126.159 -0.520 10 30 ABEEMO C[C@H](C#N)C[NH2+]C(C)(C)C(N)=O 40675000 573466532 /nfs/dbraw/zinc/46/65/32/573466532.db2.gz KVGPSAGOLQFMJE-ZCFIWIBFSA-N 1 1 169.228 0.000 10 30 ABEEMO CN(CC[C@@H](N)C#N)[C@H]1CC[N@@H+](C)C1 308584284 573470993 /nfs/dbraw/zinc/47/09/93/573470993.db2.gz QYZDVQOILSBLHM-ZJUUUORDSA-N 1 1 196.298 -0.137 10 30 ABEEMO C[N@H+]1C[C@H](S)C[C@@H]1C(N)=O 141588427 573471266 /nfs/dbraw/zinc/47/12/66/573471266.db2.gz UXYMJUCKJACHCM-RFZPGFLSSA-N 1 1 160.242 -0.526 10 30 ABEEMO C[N@H+]1CCC[C@](C#N)(NCCO)CC1 83419674 573489048 /nfs/dbraw/zinc/48/90/48/573489048.db2.gz UWKWVGWSCAXJFK-JTQLQIEISA-N 1 1 197.282 -0.054 10 30 ABEEMO C#C[C@H](C)[N@@H+](C)CCO 238406679 573491544 /nfs/dbraw/zinc/49/15/44/573491544.db2.gz JFEBKUVQNDCLFR-ZETCQYMHSA-N 1 1 127.187 -0.068 10 30 ABEEMO C[N@H+]1CCC[C@@](C#N)(NCCO)CC1 83419664 573491596 /nfs/dbraw/zinc/49/15/96/573491596.db2.gz UWKWVGWSCAXJFK-SNVBAGLBSA-N 1 1 197.282 -0.054 10 30 ABEEMO C[N@H+]1CCC[C@@H](CNC(=O)C#N)C1 258688461 573494846 /nfs/dbraw/zinc/49/48/46/573494846.db2.gz LYIJYIOIRFVJEU-QMMMGPOBSA-N 1 1 181.239 -0.032 10 30 ABEEMO COCC[NH2+]CC1(C#N)COC1 258703280 573497481 /nfs/dbraw/zinc/49/74/81/573497481.db2.gz RNRPDVVDWRNBPU-UHFFFAOYSA-N 1 1 170.212 -0.237 10 30 ABEEMO C[N@H+]1CC[C@H](CNC(=O)NCC=O)C1 258696259 573501514 /nfs/dbraw/zinc/50/15/14/573501514.db2.gz ULFJVGBWAZLMBO-MRVPVSSYSA-N 1 1 199.254 -0.564 10 30 ABEEMO C=CCC[N@@H+]1C[C@H](O)C[C@@H]1C(N)=O 308397988 573503775 /nfs/dbraw/zinc/50/37/75/573503775.db2.gz GMSSTLCWUFXXHW-HTQZYQBOSA-N 1 1 184.239 -0.517 10 30 ABEEMO C[C@@]([NH3+])(C=O)c1ccc(=O)[nH]c1 238420346 573509803 /nfs/dbraw/zinc/50/98/03/573509803.db2.gz QGZILMDLCUFUCT-HTRCEHHLSA-N 1 1 166.180 -0.314 10 30 ABEEMO C[C@@]([NH3+])(C=O)c1ccc(=O)[nH]c1 238420367 573510238 /nfs/dbraw/zinc/51/02/38/573510238.db2.gz QGZILMDLCUFUCT-POYBYMJQSA-N 1 1 166.180 -0.314 10 30 ABEEMO [NH3+]CC1C=NOC1=O 107323525 573510699 /nfs/dbraw/zinc/51/06/99/573510699.db2.gz KEDJDLNNZVTYIR-VKHMYHEASA-N 1 1 114.104 -0.896 10 30 ABEEMO CC(=O)N[C@@]1(C#N)CCC[NH2+]C1 222693451 573511540 /nfs/dbraw/zinc/51/15/40/573511540.db2.gz IJABMLVULWTKHQ-MRVPVSSYSA-N 1 1 167.212 -0.232 10 30 ABEEMO CC(=O)N[C@]1(C#N)CCC[NH2+]C1 222693385 573512740 /nfs/dbraw/zinc/51/27/40/573512740.db2.gz IJABMLVULWTKHQ-QMMMGPOBSA-N 1 1 167.212 -0.232 10 30 ABEEMO C=CC[NH2+]CNN 258725903 573512926 /nfs/dbraw/zinc/51/29/26/573512926.db2.gz USDNROAPFGLWHG-UHFFFAOYSA-N 1 1 101.153 -0.817 10 30 ABEEMO C[N@H+]1CCC[C@H](CNCC#CCO)C1 717460306 573513476 /nfs/dbraw/zinc/51/34/76/573513476.db2.gz QYJPDHRJGJGRIY-LLVKDONJSA-N 1 1 196.294 -0.087 10 30 ABEEMO C#CCN(C)CCN1CCC[NH2+]CC1 130297178 573513633 /nfs/dbraw/zinc/51/36/33/573513633.db2.gz CTGDRQDRCPRNKT-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO C#CCN(CC)C[C@H]1COC[C@@H]1[NH3+] 130384779 573514932 /nfs/dbraw/zinc/51/49/32/573514932.db2.gz QKQPUGUGRNIDTQ-UWVGGRQHSA-N 1 1 182.267 -0.085 10 30 ABEEMO C=CCNCC1C[NH2+]C1 258722604 573515406 /nfs/dbraw/zinc/51/54/06/573515406.db2.gz LYCXEPBTXUFABP-UHFFFAOYSA-N 1 1 126.203 -0.019 10 30 ABEEMO C=C[C@@H](CO)[NH2+]C[C@@H](O)CN(C)C 717462289 573516499 /nfs/dbraw/zinc/51/64/99/573516499.db2.gz YUDAPSQLAPLNKS-DTWKUNHWSA-N 1 1 188.271 -0.955 10 30 ABEEMO C#CCONC[C@@H]1C[N@H+](CC)CCO1 308604075 573517550 /nfs/dbraw/zinc/51/75/50/573517550.db2.gz GENVDZYIHCRQDC-SNVBAGLBSA-N 1 1 198.266 -0.139 10 30 ABEEMO C#CCONC[C@@H]1C[N@@H+](CC)CCO1 308604075 573517558 /nfs/dbraw/zinc/51/75/58/573517558.db2.gz GENVDZYIHCRQDC-SNVBAGLBSA-N 1 1 198.266 -0.139 10 30 ABEEMO CN(C[C@H]1CC[N@@H+](C)C1)C(=O)C#N 258731281 573517590 /nfs/dbraw/zinc/51/75/90/573517590.db2.gz RAGPPZXGOQJTAQ-QMMMGPOBSA-N 1 1 181.239 -0.080 10 30 ABEEMO C#CCONC[C@H]1C[N@H+](CC)CCO1 308604074 573517854 /nfs/dbraw/zinc/51/78/54/573517854.db2.gz GENVDZYIHCRQDC-JTQLQIEISA-N 1 1 198.266 -0.139 10 30 ABEEMO C#CCONC[C@H]1C[N@@H+](CC)CCO1 308604074 573517861 /nfs/dbraw/zinc/51/78/61/573517861.db2.gz GENVDZYIHCRQDC-JTQLQIEISA-N 1 1 198.266 -0.139 10 30 ABEEMO CN(C[C@@H]1CC[N@@H+](C)C1)C(=O)C#N 258731279 573518346 /nfs/dbraw/zinc/51/83/46/573518346.db2.gz RAGPPZXGOQJTAQ-MRVPVSSYSA-N 1 1 181.239 -0.080 10 30 ABEEMO CN(C(=O)C#N)[C@H]1CC[N@@H+](C)C1 258731309 573520103 /nfs/dbraw/zinc/52/01/03/573520103.db2.gz RASTXIONNKJPKK-ZETCQYMHSA-N 1 1 167.212 -0.328 10 30 ABEEMO C=C[C@@H](CO)[NH2+]C[C@H](O)CN(C)C 717462290 573520209 /nfs/dbraw/zinc/52/02/09/573520209.db2.gz YUDAPSQLAPLNKS-IUCAKERBSA-N 1 1 188.271 -0.955 10 30 ABEEMO CC[NH+]1CCN(C(=O)C#N)CC1 258741153 573520762 /nfs/dbraw/zinc/52/07/62/573520762.db2.gz NMISJDLFWKGOGM-UHFFFAOYSA-N 1 1 167.212 -0.326 10 30 ABEEMO C[N@H+]1CC[C@@H](CNC(=O)C#N)C1 258756572 573529812 /nfs/dbraw/zinc/52/98/12/573529812.db2.gz VCVYCQPUNYZFHQ-ZETCQYMHSA-N 1 1 167.212 -0.422 10 30 ABEEMO C#CCC[N@H+]1C[C@H](O)[C@@H](OC)C1 686246322 573533132 /nfs/dbraw/zinc/53/31/32/573533132.db2.gz HHSIWEBEZHVYPT-IUCAKERBSA-N 1 1 169.224 -0.299 10 30 ABEEMO CO[C@H]1CN(CC#CC[NH3+])C[C@@H]1OC 717472384 573534771 /nfs/dbraw/zinc/53/47/71/573534771.db2.gz PAUAFZFSUMXKDU-UWVGGRQHSA-N 1 1 198.266 -0.706 10 30 ABEEMO CCC[N@H+]1CCO[C@@H](C(N)=[NH+]N)C1 86654786 573538624 /nfs/dbraw/zinc/53/86/24/573538624.db2.gz AAICXBDSCILJKN-SSDOTTSWSA-N 1 1 186.259 -0.672 10 30 ABEEMO C#CC[N@@H+](C)CCOCC[NH3+] 130305719 573539453 /nfs/dbraw/zinc/53/94/53/573539453.db2.gz ARGYRVVLEWNADF-UHFFFAOYSA-N 1 1 156.229 -0.473 10 30 ABEEMO CC(C)[N@H+]1CCO[C@@H](C(N)=[NH+]N)C1 86655278 573539862 /nfs/dbraw/zinc/53/98/62/573539862.db2.gz FUJKWLRYNSQEMJ-SSDOTTSWSA-N 1 1 186.259 -0.674 10 30 ABEEMO CC(C)[N@H+]1CCO[C@H](C(N)=[NH+]N)C1 86655277 573541450 /nfs/dbraw/zinc/54/14/50/573541450.db2.gz FUJKWLRYNSQEMJ-ZETCQYMHSA-N 1 1 186.259 -0.674 10 30 ABEEMO C=CC(=O)[C@@H]1C[N@@H+](C)CCN1C 86640659 573543939 /nfs/dbraw/zinc/54/39/39/573543939.db2.gz MAZNNPAVCSGONU-QMMMGPOBSA-N 1 1 168.240 -0.013 10 30 ABEEMO C=CC(=O)[C@@H]1C[N@H+](C)CCN1C 86640659 573543944 /nfs/dbraw/zinc/54/39/44/573543944.db2.gz MAZNNPAVCSGONU-QMMMGPOBSA-N 1 1 168.240 -0.013 10 30 ABEEMO N/C(=N/O)[C@H]1C[N@@H+](CC2CC2)CCO1 86656570 573545157 /nfs/dbraw/zinc/54/51/57/573545157.db2.gz WQSYLVHGCXDDRZ-MRVPVSSYSA-N 1 1 199.254 -0.156 10 30 ABEEMO N#Cc1noc2c1[C@H](O)C[NH2+]C2 259507656 573554281 /nfs/dbraw/zinc/55/42/81/573554281.db2.gz BOKSPRALEXVGHB-RXMQYKEDSA-N 1 1 165.152 -0.317 10 30 ABEEMO N#Cc1noc2c1[C@@H](O)C[NH2+]C2 259507658 573554400 /nfs/dbraw/zinc/55/44/00/573554400.db2.gz BOKSPRALEXVGHB-YFKPBYRVSA-N 1 1 165.152 -0.317 10 30 ABEEMO C#CC[N@@H+](CC)C[C@@H]1COCCN1 130373748 573558900 /nfs/dbraw/zinc/55/89/00/573558900.db2.gz DLPBDDQOUXFVTE-SNVBAGLBSA-N 1 1 182.267 -0.070 10 30 ABEEMO C#CC[N@H+](CC)C[C@@H]1COCCN1 130373748 573558903 /nfs/dbraw/zinc/55/89/03/573558903.db2.gz DLPBDDQOUXFVTE-SNVBAGLBSA-N 1 1 182.267 -0.070 10 30 ABEEMO C#CC[N@@H+](CC)C[C@H]1COCCN1 130373960 573559420 /nfs/dbraw/zinc/55/94/20/573559420.db2.gz DLPBDDQOUXFVTE-JTQLQIEISA-N 1 1 182.267 -0.070 10 30 ABEEMO C#CC[N@H+](CC)C[C@H]1COCCN1 130373960 573559423 /nfs/dbraw/zinc/55/94/23/573559423.db2.gz DLPBDDQOUXFVTE-JTQLQIEISA-N 1 1 182.267 -0.070 10 30 ABEEMO CN1CCN2CC[N@H+](C)C[C@H]2[C@H]1C#N 259512493 573563229 /nfs/dbraw/zinc/56/32/29/573563229.db2.gz AASCJFYNFPAZKG-ZJUUUORDSA-N 1 1 194.282 -0.560 10 30 ABEEMO CN1CCN2CC[N@@H+](C)C[C@H]2[C@H]1C#N 259512493 573563235 /nfs/dbraw/zinc/56/32/35/573563235.db2.gz AASCJFYNFPAZKG-ZJUUUORDSA-N 1 1 194.282 -0.560 10 30 ABEEMO NN=C(N)SCCC[NH3+] 83590254 573563933 /nfs/dbraw/zinc/56/39/33/573563933.db2.gz UGOUFHGVCVXNIP-UHFFFAOYSA-N 1 1 148.235 -0.743 10 30 ABEEMO CN1CCN2CC[N@H+](C)C[C@@H]2[C@H]1C#N 259512490 573565164 /nfs/dbraw/zinc/56/51/64/573565164.db2.gz AASCJFYNFPAZKG-NXEZZACHSA-N 1 1 194.282 -0.560 10 30 ABEEMO CN1CCN2CC[N@@H+](C)C[C@@H]2[C@H]1C#N 259512490 573565169 /nfs/dbraw/zinc/56/51/69/573565169.db2.gz AASCJFYNFPAZKG-NXEZZACHSA-N 1 1 194.282 -0.560 10 30 ABEEMO C[C@@H](C[NH+](C)C)NCC/C(N)=N/O 130505968 573572664 /nfs/dbraw/zinc/57/26/64/573572664.db2.gz PUCUOWISVMJPOF-ZETCQYMHSA-N 1 1 188.275 -0.337 10 30 ABEEMO C[C@H](C[NH+](C)C)NCC/C(N)=N/O 130506172 573571460 /nfs/dbraw/zinc/57/14/60/573571460.db2.gz PUCUOWISVMJPOF-SSDOTTSWSA-N 1 1 188.275 -0.337 10 30 ABEEMO C=C[C@H]([NH3+])[C@H](C)[NH3+] 145267435 573575697 /nfs/dbraw/zinc/57/56/97/573575697.db2.gz LBOVESRAUDMKSH-WHFBIAKZSA-N 1 1 100.165 -0.153 10 30 ABEEMO C[C@@H](CN(C)C)[NH2+][C@H](C)/C(N)=N/O 130513815 573575919 /nfs/dbraw/zinc/57/59/19/573575919.db2.gz SGKPXUNOQRFWIA-NKWVEPMBSA-N 1 1 188.275 -0.339 10 30 ABEEMO C[C@@H](CN(C)C)[NH2+][C@@H](C)/C(N)=N/O 130513393 573576200 /nfs/dbraw/zinc/57/62/00/573576200.db2.gz SGKPXUNOQRFWIA-BQBZGAKWSA-N 1 1 188.275 -0.339 10 30 ABEEMO C[C@H](CN(C)C)[NH2+][C@H](C)/C(N)=N/O 130514032 573578145 /nfs/dbraw/zinc/57/81/45/573578145.db2.gz SGKPXUNOQRFWIA-RNFRBKRXSA-N 1 1 188.275 -0.339 10 30 ABEEMO CC(C)(Cl)[C@H]([NH3+])C(=O)NO 90741693 573580020 /nfs/dbraw/zinc/58/00/20/573580020.db2.gz YRHZKHPZLRTSSM-GSVOUGTGSA-N 1 1 166.608 -0.164 10 30 ABEEMO C[C@H](CN(C)C)[NH2+]C/C(N)=N/O 130511382 573580527 /nfs/dbraw/zinc/58/05/27/573580527.db2.gz GRZDQQGNINXABQ-ZCFIWIBFSA-N 1 1 174.248 -0.728 10 30 ABEEMO C[C@H]([NH2+][C@H](C)CN(C)C)/C(N)=N/O 130513605 573580773 /nfs/dbraw/zinc/58/07/73/573580773.db2.gz SGKPXUNOQRFWIA-RQJHMYQMSA-N 1 1 188.275 -0.339 10 30 ABEEMO N[NH+]=C(N)NCCN1CCCCC1 78720730 573591112 /nfs/dbraw/zinc/59/11/12/573591112.db2.gz QMMFEFWBPLRGMZ-UHFFFAOYSA-N 1 1 185.275 -0.750 10 30 ABEEMO CN1CCC[C@@H](NC(=O)C#CC[NH3+])C1 717498841 573591202 /nfs/dbraw/zinc/59/12/02/573591202.db2.gz YRKIFQMALXMJJQ-SECBINFHSA-N 1 1 195.266 -0.841 10 30 ABEEMO C[C@@H]1C[C@H](NCC#CCO)C[N@H+]1C 717504931 573595394 /nfs/dbraw/zinc/59/53/94/573595394.db2.gz ALXGMTQUTMSRIL-ZJUUUORDSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@@H]1C[C@H]([NH2+]CC#CCO)CN1C 717504931 573595398 /nfs/dbraw/zinc/59/53/98/573595398.db2.gz ALXGMTQUTMSRIL-ZJUUUORDSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H]1C[C@@H](NCC#CCO)C[N@H+]1C 717504928 573596277 /nfs/dbraw/zinc/59/62/77/573596277.db2.gz ALXGMTQUTMSRIL-VHSXEESVSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H]1C[C@@H]([NH2+]CC#CCO)CN1C 717504928 573596281 /nfs/dbraw/zinc/59/62/81/573596281.db2.gz ALXGMTQUTMSRIL-VHSXEESVSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H](O)[C@@H](C=O)[NH+](C)C 238457437 573597575 /nfs/dbraw/zinc/59/75/75/573597575.db2.gz QQDVWOZJSBLJDJ-NTSWFWBYSA-N 1 1 131.175 -0.504 10 30 ABEEMO C[N@H+]1CC[C@H]([C@@H](N)C#N)C1 259139443 573599995 /nfs/dbraw/zinc/59/99/95/573599995.db2.gz SZSWQOFIIOGBKE-BQBZGAKWSA-N 1 1 139.202 -0.211 10 30 ABEEMO C[NH+]1CCN(c2nnc(C#N)o2)CC1 259526421 573600096 /nfs/dbraw/zinc/60/00/96/573600096.db2.gz BIZUHRIFXXFYDC-UHFFFAOYSA-N 1 1 193.210 -0.307 10 30 ABEEMO C[C@H]1C[C@H](NCC#CCO)C[N@H+]1C 717504926 573600188 /nfs/dbraw/zinc/60/01/88/573600188.db2.gz ALXGMTQUTMSRIL-UWVGGRQHSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H]1C[C@H]([NH2+]CC#CCO)CN1C 717504926 573600194 /nfs/dbraw/zinc/60/01/94/573600194.db2.gz ALXGMTQUTMSRIL-UWVGGRQHSA-N 1 1 182.267 -0.336 10 30 ABEEMO C[C@H]1C[N@@H+](C)CC[C@H]1NCC#CCO 717507097 573601518 /nfs/dbraw/zinc/60/15/18/573601518.db2.gz STUGUPASSGEQMU-WDEREUQCSA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@H]1CN(C)CC[C@H]1[NH2+]CC#CCO 717507097 573601522 /nfs/dbraw/zinc/60/15/22/573601522.db2.gz STUGUPASSGEQMU-WDEREUQCSA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@@H](O)[C@H](C=O)[NH+](C)C 238446413 573602871 /nfs/dbraw/zinc/60/28/71/573602871.db2.gz QQDVWOZJSBLJDJ-RITPCOANSA-N 1 1 131.175 -0.504 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CC[C@H]1NCC#CCO 717507094 573603085 /nfs/dbraw/zinc/60/30/85/573603085.db2.gz STUGUPASSGEQMU-GHMZBOCLSA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@@H]1CN(C)CC[C@H]1[NH2+]CC#CCO 717507094 573603090 /nfs/dbraw/zinc/60/30/90/573603090.db2.gz STUGUPASSGEQMU-GHMZBOCLSA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@@H]1C[N@@H+](C)CC[C@@H]1NCC#CCO 717507095 573603627 /nfs/dbraw/zinc/60/36/27/573603627.db2.gz STUGUPASSGEQMU-MNOVXSKESA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@@H]1CN(C)CC[C@@H]1[NH2+]CC#CCO 717507095 573603632 /nfs/dbraw/zinc/60/36/32/573603632.db2.gz STUGUPASSGEQMU-MNOVXSKESA-N 1 1 196.294 -0.088 10 30 ABEEMO C[C@@H]1C(=O)[C@@](C)(C#N)C(=O)[C@@H]1[NH3+] 238446430 573604194 /nfs/dbraw/zinc/60/41/94/573604194.db2.gz XIFZRUGXRDPEJN-CPDSJTNBSA-N 1 1 166.180 -0.369 10 30 ABEEMO C[C@H](O)C[C@@H](C=O)[NH+](C)C 238446729 573604284 /nfs/dbraw/zinc/60/42/84/573604284.db2.gz FYFQVLFPWIDDLE-BQBZGAKWSA-N 1 1 145.202 -0.114 10 30 ABEEMO C[C@@H]1C(=O)[C@](C)(C#N)C(=O)[C@@H]1[NH3+] 238446418 573604481 /nfs/dbraw/zinc/60/44/81/573604481.db2.gz XIFZRUGXRDPEJN-UUEMRFSQSA-N 1 1 166.180 -0.369 10 30 ABEEMO C[N@H+]1CCN2[C@H](CC#N)COC[C@H]2C1 259526685 573606353 /nfs/dbraw/zinc/60/63/53/573606353.db2.gz BKUBBGKQMZCSSN-NXEZZACHSA-N 1 1 195.266 -0.085 10 30 ABEEMO N#C[C@H]1CC[N@@H+](CCO)C1 107454853 573607726 /nfs/dbraw/zinc/60/77/26/573607726.db2.gz JKLFJLSBYHXUIX-SSDOTTSWSA-N 1 1 140.186 -0.176 10 30 ABEEMO N#C[C@H]1CC[N@H+](CCO)C1 107454853 573607729 /nfs/dbraw/zinc/60/77/29/573607729.db2.gz JKLFJLSBYHXUIX-SSDOTTSWSA-N 1 1 140.186 -0.176 10 30 ABEEMO C[N@H+]1CCN2[C@H](COC[C@H]2CC#N)C1 259526695 573607843 /nfs/dbraw/zinc/60/78/43/573607843.db2.gz BKUBBGKQMZCSSN-ZJUUUORDSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CCN2[C@@H](CC#N)COC[C@H]2C1 259526691 573610482 /nfs/dbraw/zinc/61/04/82/573610482.db2.gz BKUBBGKQMZCSSN-VHSXEESVSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[N@H+]1CCN2[C@@H](CC#N)COC[C@@H]2C1 259526688 573612854 /nfs/dbraw/zinc/61/28/54/573612854.db2.gz BKUBBGKQMZCSSN-UWVGGRQHSA-N 1 1 195.266 -0.085 10 30 ABEEMO O=CCC[N@@H+]1CCCNC(=O)C1 83747916 573618103 /nfs/dbraw/zinc/61/81/03/573618103.db2.gz CRVZVYZRUDHAKV-UHFFFAOYSA-N 1 1 170.212 -0.603 10 30 ABEEMO O=CCC[N@H+]1CCCNC(=O)C1 83747916 573618110 /nfs/dbraw/zinc/61/81/10/573618110.db2.gz CRVZVYZRUDHAKV-UHFFFAOYSA-N 1 1 170.212 -0.603 10 30 ABEEMO NC(=O)[C@H]1CCC[N@@H+](CC[C@@H]2CO2)C1 308643043 573619508 /nfs/dbraw/zinc/61/95/08/573619508.db2.gz FAVKZWOSYSYSBZ-DTWKUNHWSA-N 1 1 198.266 -0.027 10 30 ABEEMO Cc1nc[nH]c1C[NH2+]CC#CCO 717513904 573628070 /nfs/dbraw/zinc/62/80/70/573628070.db2.gz PCJRQBQUCZJGHZ-UHFFFAOYSA-N 1 1 179.223 -0.197 10 30 ABEEMO CN(C)CCC(N)=[NH+]N 96570068 573635585 /nfs/dbraw/zinc/63/55/85/573635585.db2.gz IWYAJDDFHJDHCA-UHFFFAOYSA-N 1 1 130.195 -0.831 10 30 ABEEMO N#CC(=NNC(N)=[NH2+])c1ccco1 206024482 573641477 /nfs/dbraw/zinc/64/14/77/573641477.db2.gz UAPUBMPTVGDYCE-WZUFQYTHSA-N 1 1 177.167 -0.219 10 30 ABEEMO C[NH+]1CCN([C@]2(C#N)CCOC2)CC1 83804603 573642046 /nfs/dbraw/zinc/64/20/46/573642046.db2.gz RFPOJZUTBZABIH-JTQLQIEISA-N 1 1 195.266 -0.084 10 30 ABEEMO C[NH+]1CCN([C@@]2(C#N)CCOC2)CC1 83804605 573642624 /nfs/dbraw/zinc/64/26/24/573642624.db2.gz RFPOJZUTBZABIH-SNVBAGLBSA-N 1 1 195.266 -0.084 10 30 ABEEMO C#C[C@@]([NH3+])(Cc1c[nH+]c(C)[nH]1)C(=O)[O-] 238474682 573664868 /nfs/dbraw/zinc/66/48/68/573664868.db2.gz CLMBPGVTJQUNGT-SECBINFHSA-N 1 1 193.206 -0.324 10 30 ABEEMO Cn1ccc(CN/C(N)=[NH+]/O)n1 124852813 573672734 /nfs/dbraw/zinc/67/27/34/573672734.db2.gz JQUMMRGWIOHXKT-UHFFFAOYSA-N 1 1 169.188 -0.786 10 30 ABEEMO C=CCNC(=O)CC[N@@H+](C)CCO 308414237 573677675 /nfs/dbraw/zinc/67/76/75/573677675.db2.gz MNTBERISWNXLEY-UHFFFAOYSA-N 1 1 186.255 -0.397 10 30 ABEEMO O=C(CC[N@@H+]1CC[C@H](CO)C1)NO 308421343 573688344 /nfs/dbraw/zinc/68/83/44/573688344.db2.gz SXGIPDPEUUKRNR-ZETCQYMHSA-N 1 1 188.227 -0.804 10 30 ABEEMO C[C@H](CC#N)NC(=O)[C@H]1COCC[NH2+]1 83873422 573689382 /nfs/dbraw/zinc/68/93/82/573689382.db2.gz CCPUVOVZOUJCOG-HTQZYQBOSA-N 1 1 197.238 -0.607 10 30 ABEEMO C[C@@H](C#N)CNC(=O)[C@H]1COCC[NH2+]1 83873526 573689927 /nfs/dbraw/zinc/68/99/27/573689927.db2.gz BYBLYXVZDXONTP-JGVFFNPUSA-N 1 1 197.238 -0.749 10 30 ABEEMO N#C[C@H]1CC[NH+]2CCN1CC2 259558647 573692788 /nfs/dbraw/zinc/69/27/88/573692788.db2.gz IAWMZVBBNIHZCJ-MRVPVSSYSA-N 1 1 151.213 -0.100 10 30 ABEEMO N#CCCNC(=O)[C@@H]1COCC[NH2+]1 83872283 573694190 /nfs/dbraw/zinc/69/41/90/573694190.db2.gz DDHQZWOVIUGARV-ZETCQYMHSA-N 1 1 183.211 -0.995 10 30 ABEEMO N#C[C@@H]1CC[NH+]2CCN1CC2 259558649 573695822 /nfs/dbraw/zinc/69/58/22/573695822.db2.gz IAWMZVBBNIHZCJ-QMMMGPOBSA-N 1 1 151.213 -0.100 10 30 ABEEMO O=CCN1CC[N@H+]2CCC[C@@H]2C1 86933024 573700359 /nfs/dbraw/zinc/70/03/59/573700359.db2.gz JDYMVMLHTNEYFN-SECBINFHSA-N 1 1 168.240 -0.035 10 30 ABEEMO N/C(CN1CC[N@H+]2CCC[C@H]2C1)=N\O 86932712 573700606 /nfs/dbraw/zinc/70/06/06/573700606.db2.gz MWMJUKVZSNDCEV-QMMMGPOBSA-N 1 1 198.270 -0.487 10 30 ABEEMO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1/C(N)=N/O 86933443 573701023 /nfs/dbraw/zinc/70/10/23/573701023.db2.gz CRLPJCBYBWOOGX-JGVFFNPUSA-N 1 1 198.270 -0.141 10 30 ABEEMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1/C(N)=N/O 86933443 573701028 /nfs/dbraw/zinc/70/10/28/573701028.db2.gz CRLPJCBYBWOOGX-JGVFFNPUSA-N 1 1 198.270 -0.141 10 30 ABEEMO O=CCN1CC[N@H+]2CCC[C@H]2C1 86933026 573701114 /nfs/dbraw/zinc/70/11/14/573701114.db2.gz JDYMVMLHTNEYFN-VIFPVBQESA-N 1 1 168.240 -0.035 10 30 ABEEMO N#C[C@@H](N)CN1CC[N@H+]2CCC[C@H]2C1 86933309 573701337 /nfs/dbraw/zinc/70/13/37/573701337.db2.gz DFOKYVDQBJBVPR-ZJUUUORDSA-N 1 1 194.282 -0.383 10 30 ABEEMO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1/C(N)=N/O 86933442 573701902 /nfs/dbraw/zinc/70/19/02/573701902.db2.gz CRLPJCBYBWOOGX-HTQZYQBOSA-N 1 1 198.270 -0.141 10 30 ABEEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1/C(N)=N/O 86933442 573701909 /nfs/dbraw/zinc/70/19/09/573701909.db2.gz CRLPJCBYBWOOGX-HTQZYQBOSA-N 1 1 198.270 -0.141 10 30 ABEEMO Cc1n[nH]c(C)c1C(N)=[NH+]N 75851361 573708313 /nfs/dbraw/zinc/70/83/13/573708313.db2.gz MCPVGXRORBCJGL-UHFFFAOYSA-N 1 1 153.189 -0.394 10 30 ABEEMO O[C@H]1C[N@@H+](C/C=C/CS)C[C@H]1O 236574891 573717272 /nfs/dbraw/zinc/71/72/72/573717272.db2.gz RVIMWMSYSSOFBA-SRLPBZNGSA-N 1 1 189.280 -0.490 10 30 ABEEMO C#CC[N@@H+](CC1CC1)C[C@@H](N)C(=O)[O-] 130970650 573717845 /nfs/dbraw/zinc/71/78/45/573717845.db2.gz MEMAJOCYPNDIIX-SECBINFHSA-N 1 1 196.250 -0.257 10 30 ABEEMO C=C(CS)C[N@@H+]1C[C@H](O)[C@H](O)C1 236573006 573718789 /nfs/dbraw/zinc/71/87/89/573718789.db2.gz VSXDFODFPBFCBV-OCAPTIKFSA-N 1 1 189.280 -0.490 10 30 ABEEMO C#CC[N@@H+](C)C[C@H](N)C(=O)OCC 393557300 573729224 /nfs/dbraw/zinc/72/92/24/573729224.db2.gz WTAWTXNGGOCLQZ-QMMMGPOBSA-N 1 1 184.239 -0.558 10 30 ABEEMO C#CC[N@H+](C)C[C@H](N)C(=O)OCC 393557300 573729230 /nfs/dbraw/zinc/72/92/30/573729230.db2.gz WTAWTXNGGOCLQZ-QMMMGPOBSA-N 1 1 184.239 -0.558 10 30 ABEEMO C[C@H]1C(=O)N(CC=O)CCC[N@H+]1C 258108485 573729863 /nfs/dbraw/zinc/72/98/63/573729863.db2.gz LCHAFMNGOOLKMB-QMMMGPOBSA-N 1 1 184.239 -0.262 10 30 ABEEMO C[C@H]1C(=O)N(CC=O)CCC[N@@H+]1C 258108485 573729866 /nfs/dbraw/zinc/72/98/66/573729866.db2.gz LCHAFMNGOOLKMB-QMMMGPOBSA-N 1 1 184.239 -0.262 10 30 ABEEMO CC(C)(O)CSC(=N)NC(N)=[NH2+] 215750566 573733154 /nfs/dbraw/zinc/73/31/54/573733154.db2.gz AETQYDKFMPXAFF-UHFFFAOYSA-N 1 1 190.272 -0.301 10 30 ABEEMO N=C(NC(N)=[NH2+])SCCCCO 215751104 573733493 /nfs/dbraw/zinc/73/34/93/573733493.db2.gz XNJBCOYIBVQYOE-UHFFFAOYSA-N 1 1 190.272 -0.300 10 30 ABEEMO C[N@H+]1CC[C@@H](NC(=O)CS)C1 84003942 573737214 /nfs/dbraw/zinc/73/72/14/573737214.db2.gz WJMKYQVGZCQXLK-ZCFIWIBFSA-N 1 1 174.269 -0.264 10 30 ABEEMO C[N@H+]1CC[C@H](NC(=O)CS)C1 84003939 573737428 /nfs/dbraw/zinc/73/74/28/573737428.db2.gz WJMKYQVGZCQXLK-LURJTMIESA-N 1 1 174.269 -0.264 10 30 ABEEMO CC[C@@H](O)CSC(=N)NC(N)=[NH2+] 215783707 573743647 /nfs/dbraw/zinc/74/36/47/573743647.db2.gz RYNKIULUBXDNMS-SCSAIBSYSA-N 1 1 190.272 -0.301 10 30 ABEEMO N/C(NCc1c[nH]cn1)=[NH+]\O 84081528 573764700 /nfs/dbraw/zinc/76/47/00/573764700.db2.gz MNGIFOJLXQYHIQ-UHFFFAOYSA-N 1 1 155.161 -0.797 10 30 ABEEMO C[N@@H+](CCO)CCS 87059313 573765326 /nfs/dbraw/zinc/76/53/26/573765326.db2.gz RLYMONHYMLQJGR-UHFFFAOYSA-N 1 1 135.232 -0.160 10 30 ABEEMO C[C@]([NH3+])(CO)c1c[nH]c(=O)c(C#N)c1 238512978 573777774 /nfs/dbraw/zinc/77/77/74/573777774.db2.gz IWENHMIXWPOLGE-VIFPVBQESA-N 1 1 193.206 -0.175 10 30 ABEEMO C[NH+]1CCN(C(/C=N\O)=N\O)CC1 100283766 573789132 /nfs/dbraw/zinc/78/91/32/573789132.db2.gz QLEMOTCYLGXNGC-VRHVFUOLSA-N 1 1 186.215 -0.519 10 30 ABEEMO CC[C@H](/C(N)=N/O)[N@H+]1CC[C@H](O)C1 108381856 573789196 /nfs/dbraw/zinc/78/91/96/573789196.db2.gz NYPOTLSZVYMTFU-NKWVEPMBSA-N 1 1 187.243 -0.422 10 30 ABEEMO C[C@@H](/C(N)=N/O)[N@H+]1CC[C@H](O)C1 108381843 573790194 /nfs/dbraw/zinc/79/01/94/573790194.db2.gz OMPAGPMBRPBUBW-WDSKDSINSA-N 1 1 173.216 -0.812 10 30 ABEEMO C[C@H](/C(N)=N/O)[N@H+]1CC[C@H](O)C1 108381847 573790774 /nfs/dbraw/zinc/79/07/74/573790774.db2.gz OMPAGPMBRPBUBW-RITPCOANSA-N 1 1 173.216 -0.812 10 30 ABEEMO CC[C@@H](/C(N)=N/O)[N@H+]1CC[C@H](O)C1 108381852 573791106 /nfs/dbraw/zinc/79/11/06/573791106.db2.gz NYPOTLSZVYMTFU-BQBZGAKWSA-N 1 1 187.243 -0.422 10 30 ABEEMO CC(C)(C#N)C[N@@H+]1CC[C@@](O)(CO)C1 405113024 573801889 /nfs/dbraw/zinc/80/18/89/573801889.db2.gz UQWZTTMZUXZUBW-JTQLQIEISA-N 1 1 198.266 -0.035 10 30 ABEEMO CC(C)(C#N)C[N@H+]1CC[C@@](O)(CO)C1 405113024 573801894 /nfs/dbraw/zinc/80/18/94/573801894.db2.gz UQWZTTMZUXZUBW-JTQLQIEISA-N 1 1 198.266 -0.035 10 30 ABEEMO N/C(C[N@H+]1CCC[C@@H]1CO)=N\O 108945871 573816314 /nfs/dbraw/zinc/81/63/14/573816314.db2.gz XKMHMCNTKIBAJE-ZCFIWIBFSA-N 1 1 173.216 -0.811 10 30 ABEEMO N/C(C[N@H+]1CCC[C@H]1CO)=N\O 108945875 573816553 /nfs/dbraw/zinc/81/65/53/573816553.db2.gz XKMHMCNTKIBAJE-LURJTMIESA-N 1 1 173.216 -0.811 10 30 ABEEMO C[NH2+]CC#CCCN1CCN(C)CC1 258147067 573817661 /nfs/dbraw/zinc/81/76/61/573817661.db2.gz KDZQFDXEAUQVPA-UHFFFAOYSA-N 1 1 195.310 -0.153 10 30 ABEEMO C=CC[C@@H](NN)[C@H]1C[N@H+](C)CCO1 127322454 573820551 /nfs/dbraw/zinc/82/05/51/573820551.db2.gz MEVCNBXEAACVJW-RKDXNWHRSA-N 1 1 185.271 -0.275 10 30 ABEEMO C=CC[C@@H](NN)[C@H]1C[N@@H+](C)CCO1 127322454 573820556 /nfs/dbraw/zinc/82/05/56/573820556.db2.gz MEVCNBXEAACVJW-RKDXNWHRSA-N 1 1 185.271 -0.275 10 30 ABEEMO C[N@H+]1CC[C@@H](O)[C@@H](CC=O)C1 259209237 573844985 /nfs/dbraw/zinc/84/49/85/573844985.db2.gz JKHIVEKFCXKQFU-JGVFFNPUSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC[C@@H](C#N)N1CC[NH+](CCO)CC1 43556370 573845487 /nfs/dbraw/zinc/84/54/87/573845487.db2.gz FHKLHGFOIVZVIU-JTQLQIEISA-N 1 1 197.282 -0.102 10 30 ABEEMO C[N@H+]1CC[C@H](O)[C@@H](CC=O)C1 259209243 573847948 /nfs/dbraw/zinc/84/79/48/573847948.db2.gz JKHIVEKFCXKQFU-YUMQZZPRSA-N 1 1 157.213 -0.112 10 30 ABEEMO CC[C@H](C#N)N1CC[NH+](CCO)CC1 43556372 573848009 /nfs/dbraw/zinc/84/80/09/573848009.db2.gz FHKLHGFOIVZVIU-SNVBAGLBSA-N 1 1 197.282 -0.102 10 30 ABEEMO C[C@H](O)C[N@H+](CCS)C[C@@H](C)O 78221502 573852565 /nfs/dbraw/zinc/85/25/65/573852565.db2.gz NBIOGQGEWOZMLU-OCAPTIKFSA-N 1 1 193.312 -0.020 10 30 ABEEMO C=CC[C@@H](C)[N@H+]1CC[C@@](O)(C(N)=O)C1 715028756 573856214 /nfs/dbraw/zinc/85/62/14/573856214.db2.gz MAVPWSRQNBBSBP-SCZZXKLOSA-N 1 1 198.266 -0.127 10 30 ABEEMO CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@@H]1C#N 197071371 573856189 /nfs/dbraw/zinc/85/61/89/573856189.db2.gz WFJMRVARTHEOQS-WYDQCIBASA-N 1 1 197.263 -0.100 10 30 ABEEMO C[N@H+]1C[C@@H]2CNC[C@@H](C#N)[C@@H]2C1 259576251 573860108 /nfs/dbraw/zinc/86/01/08/573860108.db2.gz JUCMXDKWGZPDIK-VGMNWLOBSA-N 1 1 165.240 -0.093 10 30 ABEEMO CC#CCNC[C@@H](O)C[N@H+](C)CC 393567433 573870573 /nfs/dbraw/zinc/87/05/73/573870573.db2.gz OHNQOOJMQXECPS-SNVBAGLBSA-N 1 1 184.283 -0.088 10 30 ABEEMO C[C@@H](CC#N)[NH2+][C@@H]1CCC(=O)NC1=O 84405386 573872045 /nfs/dbraw/zinc/87/20/45/573872045.db2.gz HSTZOQZNHNDPQA-NKWVEPMBSA-N 1 1 195.222 -0.317 10 30 ABEEMO C[N@H+]1CC[C@@H](N2CCOC[C@@H]2C#N)C1 259575808 573873133 /nfs/dbraw/zinc/87/31/33/573873133.db2.gz BAERCWYVOMJQJV-ZJUUUORDSA-N 1 1 195.266 -0.085 10 30 ABEEMO C[C@H](CC#N)[NH2+][C@H]1CCC(=O)NC1=O 84405392 573873177 /nfs/dbraw/zinc/87/31/77/573873177.db2.gz HSTZOQZNHNDPQA-RQJHMYQMSA-N 1 1 195.222 -0.317 10 30 ABEEMO C[N@H+]1C[C@@H](O)[C@H](CC#N)C1 258518623 573878991 /nfs/dbraw/zinc/87/89/91/573878991.db2.gz LYPPOBMRXHQCLI-RNFRBKRXSA-N 1 1 140.186 -0.177 10 30 ABEEMO C[N@H+]1C[C@@H](O)[C@@H](CC#N)C1 258518610 573879007 /nfs/dbraw/zinc/87/90/07/573879007.db2.gz LYPPOBMRXHQCLI-NKWVEPMBSA-N 1 1 140.186 -0.177 10 30 ABEEMO NNOC(=O)CC[N@@H+]1CC[C@@H](F)C1 689828058 573881787 /nfs/dbraw/zinc/88/17/87/573881787.db2.gz NZAWBUHQMVJPQL-ZCFIWIBFSA-N 1 1 191.206 -0.658 10 30 ABEEMO NNOC(=O)CC[N@H+]1CC[C@@H](F)C1 689828058 573881792 /nfs/dbraw/zinc/88/17/92/573881792.db2.gz NZAWBUHQMVJPQL-ZCFIWIBFSA-N 1 1 191.206 -0.658 10 30 ABEEMO C[NH+](C)[C@@H]1CCCN(/C(N)=N/O)C1 84421102 573882036 /nfs/dbraw/zinc/88/20/36/573882036.db2.gz GBQKYNFXKSTHFZ-SSDOTTSWSA-N 1 1 186.259 -0.284 10 30 ABEEMO C[NH+](C)[C@H]1CCCN(/C(N)=N/O)C1 84421106 573885210 /nfs/dbraw/zinc/88/52/10/573885210.db2.gz GBQKYNFXKSTHFZ-ZETCQYMHSA-N 1 1 186.259 -0.284 10 30 ABEEMO N#CNC(=N)[NH+]=CN1CCOCC1 238554954 573884947 /nfs/dbraw/zinc/88/49/47/573884947.db2.gz YWAZLOZSNVTDPX-IZZDOVSWSA-N 1 1 181.199 -0.648 10 30 ABEEMO N#Cc1nccn1CC[C@H]([NH3+])C#N 87342719 573887370 /nfs/dbraw/zinc/88/73/70/573887370.db2.gz NRGJODOSAUJYEA-ZETCQYMHSA-N 1 1 175.195 -0.004 10 30 ABEEMO N#Cc1cnc(CC[NH3+])[nH]c1=O 84427682 573892121 /nfs/dbraw/zinc/89/21/21/573892121.db2.gz YCWHZPSRLDXCJP-UHFFFAOYSA-N 1 1 164.168 -0.445 10 30 ABEEMO N#C[C@@H]1CCS(=O)(=O)CC[C@H]1[NH3+] 257896167 573903942 /nfs/dbraw/zinc/90/39/42/573903942.db2.gz YAGTYEWORJDTEE-NKWVEPMBSA-N 1 1 188.252 -0.338 10 30 ABEEMO Cc1cnn(CCN/C(N)=[NH+]/O)c1 235805136 573923315 /nfs/dbraw/zinc/92/33/15/573923315.db2.gz FKFBNOMWDFQZEB-UHFFFAOYSA-N 1 1 183.215 -0.515 10 30 ABEEMO C[N@H+]1CCc2nnn(CC#N)c2C1 259583205 573924473 /nfs/dbraw/zinc/92/44/73/573924473.db2.gz FMAMOHJMJLFIRJ-UHFFFAOYSA-N 1 1 177.211 -0.210 10 30 ABEEMO C[N@H+]1CC[C@H](NCC2(C#N)COC2)C1 259010779 573926381 /nfs/dbraw/zinc/92/63/81/573926381.db2.gz ORBXOTFJLCTLEV-VIFPVBQESA-N 1 1 195.266 -0.180 10 30 ABEEMO CN1CC[C@H]([NH2+]CC2(C#N)COC2)C1 259010779 573926386 /nfs/dbraw/zinc/92/63/86/573926386.db2.gz ORBXOTFJLCTLEV-VIFPVBQESA-N 1 1 195.266 -0.180 10 30 ABEEMO O=CC[N@@H+](CCO)C1CC1 110279296 573929665 /nfs/dbraw/zinc/92/96/65/573929665.db2.gz TWEXJVPILIMCPI-UHFFFAOYSA-N 1 1 143.186 -0.358 10 30 ABEEMO O=CC[N@H+](CCO)C1CC1 110279296 573929670 /nfs/dbraw/zinc/92/96/70/573929670.db2.gz TWEXJVPILIMCPI-UHFFFAOYSA-N 1 1 143.186 -0.358 10 30 ABEEMO C#CC[C@H](N)C(=O)O[C@H]1CC[N@H+](C)C1 308468202 573939314 /nfs/dbraw/zinc/93/93/14/573939314.db2.gz ILWYDDPRRPSRNL-IUCAKERBSA-N 1 1 196.250 -0.416 10 30 ABEEMO N/C(CC[N@H+]1CCC[C@@H]1CO)=N\O 42432905 573949744 /nfs/dbraw/zinc/94/97/44/573949744.db2.gz KANURAVHUILZPI-SSDOTTSWSA-N 1 1 187.243 -0.420 10 30 ABEEMO C[C@H](CNCC(=O)NCC#N)[NH+](C)C 45107711 573949952 /nfs/dbraw/zinc/94/99/52/573949952.db2.gz LWHJKTWULZJXMF-MRVPVSSYSA-N 1 1 198.270 -0.834 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)OC[C@@H]1CCOC1 127857206 573958472 /nfs/dbraw/zinc/95/84/72/573958472.db2.gz WKWZDOXXBCHZJS-RKDXNWHRSA-N 1 1 197.234 -0.083 10 30 ABEEMO C#CC[C@@H]([NH3+])C(=O)OC[C@H]1CCOC1 127857662 573959637 /nfs/dbraw/zinc/95/96/37/573959637.db2.gz WKWZDOXXBCHZJS-DTWKUNHWSA-N 1 1 197.234 -0.083 10 30 ABEEMO COC[C@@H](O)C[N@@H+](C)C[C@H]1CO1 42502778 573964683 /nfs/dbraw/zinc/96/46/83/573964683.db2.gz MAWKLNOKLLNWLX-YUMQZZPRSA-N 1 1 175.228 -0.676 10 30 ABEEMO COC[C@@H](O)C[N@@H+](C)C[C@@H]1CO1 42502775 573966995 /nfs/dbraw/zinc/96/69/95/573966995.db2.gz MAWKLNOKLLNWLX-JGVFFNPUSA-N 1 1 175.228 -0.676 10 30 ABEEMO C#CC[C@@H]([NH3+])c1cn[nH]n1 87600334 573974437 /nfs/dbraw/zinc/97/44/37/573974437.db2.gz VLVJBSLPIWBFHR-RXMQYKEDSA-N 1 1 136.158 -0.172 10 30 ABEEMO CN1CCC(N=NC(N)=[NH2+])C1 82238093 573991791 /nfs/dbraw/zinc/99/17/91/573991791.db2.gz LPGZJERJFMLGRS-WEVVVXLNSA-N 1 1 155.205 -0.839 10 30 ABEEMO N#C[C@H](C[NH3+])Cc1cn2c(n1)NCC2 259590856 573993295 /nfs/dbraw/zinc/99/32/95/573993295.db2.gz FPOMTCLGHKOUNW-ZETCQYMHSA-N 1 1 191.238 -0.050 10 30 ABEEMO Cc1nnc(NC(=O)C[NH3+])[nH]1 82274938 573997186 /nfs/dbraw/zinc/99/71/86/573997186.db2.gz KKHXHSXFYWITQS-UHFFFAOYSA-N 1 1 155.161 -0.340 10 30 ABEEMO C[NH2+]CC(=O)Nc1n[nH]c(C)n1 82276124 573998378 /nfs/dbraw/zinc/99/83/78/573998378.db2.gz SBKDWVVZCODAKS-UHFFFAOYSA-N 1 1 169.188 -0.079 10 30 ABEEMO COCCCOC(=O)[C@H]([NH3+])CS 48631911 574015711 /nfs/dbraw/zinc/01/57/11/574015711.db2.gz PKEQCVOVTCFZLE-ZCFIWIBFSA-N 1 1 193.268 -0.177 10 30 ABEEMO C#CC[C@@H]([NH3+])c1nnc([C@H](O)CO)o1 238583960 574026931 /nfs/dbraw/zinc/02/69/31/574026931.db2.gz JEEIFEBTNZDMDO-PHDIDXHHSA-N 1 1 197.194 -0.882 10 30 ABEEMO CC#CC[N@H+]1C[C@@H](O)C[C@@H](O)C1 674464486 486800223 /nfs/dbraw/zinc/80/02/23/486800223.db2.gz FVHKXDZHIUONNY-DTORHVGOSA-N 1 1 169.224 -0.563 10 30 ABEEMO C=C(C)C[N@H+]1C[C@@H](O)C[C@@H](O)C1 674465222 486801288 /nfs/dbraw/zinc/80/12/88/486801288.db2.gz LHDXAYCUZGYAAA-DTORHVGOSA-N 1 1 171.240 -0.010 10 30 ABEEMO C=C(C)[C@H](CO)[N@H+]1CCNC(=O)CC1 677133041 486879137 /nfs/dbraw/zinc/87/91/37/486879137.db2.gz DXGFONXYOCNCTK-VIFPVBQESA-N 1 1 198.266 -0.255 10 30 ABEEMO C=C(C)[C@@H](CO)[N@H+]1CCNC(=O)CC1 677133040 486879438 /nfs/dbraw/zinc/87/94/38/486879438.db2.gz DXGFONXYOCNCTK-SECBINFHSA-N 1 1 198.266 -0.255 10 30 ABEEMO COCC#CC[N@@H+]1C[C@@H](O)C[C@@H](O)C1 677819899 486903570 /nfs/dbraw/zinc/90/35/70/486903570.db2.gz CXCDZGMMTPKEKO-AOOOYVTPSA-N 1 1 199.250 -0.936 10 30 ABEEMO COCC#CC[N@H+]1C[C@@H](O)C[C@@H](O)C1 677819899 486903575 /nfs/dbraw/zinc/90/35/75/486903575.db2.gz CXCDZGMMTPKEKO-AOOOYVTPSA-N 1 1 199.250 -0.936 10 30 ABEEMO CC#CCC[N@H+]1C[C@@H](O)C[C@@H](O)C1 680884744 486999365 /nfs/dbraw/zinc/99/93/65/486999365.db2.gz SDBIJBDTAWJVBF-AOOOYVTPSA-N 1 1 183.251 -0.173 10 30 ABEEMO COCC#CC[N@H+]1C[C@@H](O)C[C@@H]1CO 680886066 487000300 /nfs/dbraw/zinc/00/03/00/487000300.db2.gz AQTLKACVJRHEOF-ZJUUUORDSA-N 1 1 199.250 -0.936 10 30 ABEEMO COCC#CC[N@H+]1C[C@H](O)C[C@@H]1CO 680886063 487000449 /nfs/dbraw/zinc/00/04/49/487000449.db2.gz AQTLKACVJRHEOF-NXEZZACHSA-N 1 1 199.250 -0.936 10 30 ABEEMO COCC#CC[N@H+]1C[C@H](O)C[C@H]1CO 680886065 487000472 /nfs/dbraw/zinc/00/04/72/487000472.db2.gz AQTLKACVJRHEOF-VHSXEESVSA-N 1 1 199.250 -0.936 10 30 ABEEMO C=CC[N@H+]1CCOC[C@@H]1CO 168803428 487004785 /nfs/dbraw/zinc/00/47/85/487004785.db2.gz DUIPSXDLXPNQFZ-QMMMGPOBSA-N 1 1 157.213 -0.135 10 30 ABEEMO C=CC[N@@H+]1CCOC[C@@H]1CO 168803428 487004788 /nfs/dbraw/zinc/00/47/88/487004788.db2.gz DUIPSXDLXPNQFZ-QMMMGPOBSA-N 1 1 157.213 -0.135 10 30 ABEEMO C=CCCNC(=O)[C@H]1COCC[NH2+]1 168823634 487005229 /nfs/dbraw/zinc/00/52/29/487005229.db2.gz NIGWIGXGSDQSSH-MRVPVSSYSA-N 1 1 184.239 -0.333 10 30 ABEEMO C=CCCNC(=O)[C@@H]1COCC[NH2+]1 168823538 487005467 /nfs/dbraw/zinc/00/54/67/487005467.db2.gz NIGWIGXGSDQSSH-QMMMGPOBSA-N 1 1 184.239 -0.333 10 30 ABEEMO COCC#CC[N@@H+](C)CCCO 685047293 487142079 /nfs/dbraw/zinc/14/20/79/487142079.db2.gz QYWGWTRDBXNKQV-UHFFFAOYSA-N 1 1 171.240 -0.050 10 30 ABEEMO C=C(C)C[N@H+]1C[C@H](O)C[C@H]1C(N)=O 306316031 487153278 /nfs/dbraw/zinc/15/32/78/487153278.db2.gz GUQWSZXXLUWUIP-SFYZADRCSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=CC[N@H+]1C[C@H](O)C[C@H]1C(N)=O 306374763 487154528 /nfs/dbraw/zinc/15/45/28/487154528.db2.gz VUMYRRBEPBJLGC-RQJHMYQMSA-N 1 1 170.212 -0.907 10 30 ABEEMO C=CC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 306374763 487154532 /nfs/dbraw/zinc/15/45/32/487154532.db2.gz VUMYRRBEPBJLGC-RQJHMYQMSA-N 1 1 170.212 -0.907 10 30 ABEEMO COCC#CC[N@@H+](C)[C@@H](C)CO 307983203 487192476 /nfs/dbraw/zinc/19/24/76/487192476.db2.gz QASWKZXVDCOMRB-VIFPVBQESA-N 1 1 171.240 -0.051 10 30 ABEEMO C=CCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O 308397990 487199917 /nfs/dbraw/zinc/19/99/17/487199917.db2.gz GMSSTLCWUFXXHW-SFYZADRCSA-N 1 1 184.239 -0.517 10 30 ABEEMO C=C[C@@H](O)C(=O)N[C@H]1CCC[N@H+](C)C1 668330414 487361473 /nfs/dbraw/zinc/36/14/73/487361473.db2.gz RIOFYUSUBSTQEX-DTWKUNHWSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@@H]1CCC[N@H+](C)C1 668330413 487361497 /nfs/dbraw/zinc/36/14/97/487361497.db2.gz RIOFYUSUBSTQEX-BDAKNGLRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@@H](O)C(=O)N[C@@H]1CCC[N@H+](C)C1 668330416 487361696 /nfs/dbraw/zinc/36/16/96/487361696.db2.gz RIOFYUSUBSTQEX-RKDXNWHRSA-N 1 1 198.266 -0.256 10 30 ABEEMO C=C[C@H](O)C(=O)N[C@H]1CCC[N@H+](C)C1 668330415 487361753 /nfs/dbraw/zinc/36/17/53/487361753.db2.gz RIOFYUSUBSTQEX-IUCAKERBSA-N 1 1 198.266 -0.256 10 30 ABEEMO