smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1OCC[C@H]1C[NH3+] 238356302 582459687 /nfs/dbraw/zinc/45/96/87/582459687.db2.gz KTUOYOBLGIOGLU-NTSWFWBYSA-N 1 0 159.185 -0.477 20 0 ABADRO COC(=O)[C@@H]1C[C@H](O)C[C@@H]1[NH3+] 238349385 582459894 /nfs/dbraw/zinc/45/98/94/582459894.db2.gz ZNRAQOFXNWKNAT-JKUQZMGJSA-N 1 0 159.185 -0.742 20 0 ABADRO COC(=O)[C@H]1OCC[C@H]1C[NH3+] 238349734 582460050 /nfs/dbraw/zinc/46/00/50/582460050.db2.gz KTUOYOBLGIOGLU-WDSKDSINSA-N 1 0 159.185 -0.477 20 0 ABADRO COC(=O)[C@H]1OCC[C@@H]1C[NH3+] 238349646 582460051 /nfs/dbraw/zinc/46/00/51/582460051.db2.gz KTUOYOBLGIOGLU-RITPCOANSA-N 1 0 159.185 -0.477 20 0 ABADRO C[C@@H](O)C[N@H+](CCO)[C@H](C)CO 393356877 582463683 /nfs/dbraw/zinc/46/36/83/582463683.db2.gz XNOREDBPQBWEQQ-HTQZYQBOSA-N 1 0 177.244 -0.958 20 0 ABADRO C[C@@H](CO)[N@@H+](CCO)C[C@@H](C)O 393356880 582463741 /nfs/dbraw/zinc/46/37/41/582463741.db2.gz XNOREDBPQBWEQQ-JGVFFNPUSA-N 1 0 177.244 -0.958 20 0 ABADRO C[C@H](O)C[N@H+](CCO)[C@H](C)CO 393356881 582464041 /nfs/dbraw/zinc/46/40/41/582464041.db2.gz XNOREDBPQBWEQQ-SFYZADRCSA-N 1 0 177.244 -0.958 20 0 ABADRO C[C@H](O)C[N@H+](CCO)[C@@H](C)CO 393356882 582464048 /nfs/dbraw/zinc/46/40/48/582464048.db2.gz XNOREDBPQBWEQQ-YUMQZZPRSA-N 1 0 177.244 -0.958 20 0 ABADRO C[NH2+]CCNC(=O)N[C@@H](C)COC 891994116 582479916 /nfs/dbraw/zinc/47/99/16/582479916.db2.gz PEHHMTNNVDVSTC-ZETCQYMHSA-N 1 0 189.259 -0.460 20 0 ABADRO O=C(NC1C[NH2+]C1)N[C@@]12COC[C@@H]1C2 892037479 582480278 /nfs/dbraw/zinc/48/02/78/582480278.db2.gz CYQZTSWEWZJOCT-RCOVLWMOSA-N 1 0 197.238 -0.954 20 0 ABADRO C[C@@H](C[NH3+])NC(=O)N[C@@]12COC[C@@H]1C2 892092287 582480549 /nfs/dbraw/zinc/48/05/49/582480549.db2.gz KDSVAXGNTBXVDC-ZKWXMUAHSA-N 1 0 199.254 -0.578 20 0 ABADRO COC[C@H](C)NC(=O)N[C@@H](C)C[NH3+] 892092862 582480552 /nfs/dbraw/zinc/48/05/52/582480552.db2.gz MDYHMYUIQXNROR-BQBZGAKWSA-N 1 0 189.259 -0.332 20 0 ABADRO COC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 223861941 582481386 /nfs/dbraw/zinc/48/13/86/582481386.db2.gz XWTDIXDSAFVYFP-WDSKDSINSA-N 1 0 156.185 -0.201 20 0 ABADRO COC[C@@H](C)NC(=[NH2+])NCCCO 848980336 582481458 /nfs/dbraw/zinc/48/14/58/582481458.db2.gz AMEPQMKASVXKLA-SSDOTTSWSA-N 1 0 189.259 -0.482 20 0 ABADRO COC[C@H](C)NC(=[NH2+])NCCCO 848980337 582481539 /nfs/dbraw/zinc/48/15/39/582481539.db2.gz AMEPQMKASVXKLA-ZETCQYMHSA-N 1 0 189.259 -0.482 20 0 ABADRO [NH2+]=C(NCCn1cncn1)N1CCC1 848985036 582481630 /nfs/dbraw/zinc/48/16/30/582481630.db2.gz YHYOVNKUXXODNF-UHFFFAOYSA-N 1 0 194.242 -0.492 20 0 ABADRO C[N@@H+]1CCC[C@H]1C(=O)N1CC[C@H]1CO 889137531 582482625 /nfs/dbraw/zinc/48/26/25/582482625.db2.gz AWSQPBDLQRROQH-IUCAKERBSA-N 1 0 198.266 -0.326 20 0 ABADRO C[N@@H+]1CCC[C@@H]1C(=O)N1CC[C@@H]1CO 889137532 582482513 /nfs/dbraw/zinc/48/25/13/582482513.db2.gz AWSQPBDLQRROQH-RKDXNWHRSA-N 1 0 198.266 -0.326 20 0 ABADRO C[N@@H+]1CC[C@H](C(=O)N2CC[C@H]2CO)C1 889138683 582482571 /nfs/dbraw/zinc/48/25/71/582482571.db2.gz PCIGZSCYINPENO-IUCAKERBSA-N 1 0 198.266 -0.469 20 0 ABADRO C[N@@H+]1CCC[C@@H]1C(=O)N1CC[C@H]1CO 889137530 582482695 /nfs/dbraw/zinc/48/26/95/582482695.db2.gz AWSQPBDLQRROQH-DTWKUNHWSA-N 1 0 198.266 -0.326 20 0 ABADRO CNC(=[NH2+])NC[C@H]1CCCNC1=O 849041763 582482719 /nfs/dbraw/zinc/48/27/19/582482719.db2.gz WKQZDGZGBCENTA-ZCFIWIBFSA-N 1 0 184.243 -0.744 20 0 ABADRO CCCN1C[C@@H](CNC(N)=[NH2+])CC1=O 849043463 582482722 /nfs/dbraw/zinc/48/27/22/582482722.db2.gz CRIHETUGMIUAHR-SSDOTTSWSA-N 1 0 198.270 -0.272 20 0 ABADRO C[N@@H+]1CC[C@@H](C(=O)N2CC[C@H]2CO)C1 889138681 582482736 /nfs/dbraw/zinc/48/27/36/582482736.db2.gz PCIGZSCYINPENO-BDAKNGLRSA-N 1 0 198.266 -0.469 20 0 ABADRO CCCN1C[C@H](CNC(N)=[NH2+])CC1=O 849043465 582482763 /nfs/dbraw/zinc/48/27/63/582482763.db2.gz CRIHETUGMIUAHR-ZETCQYMHSA-N 1 0 198.270 -0.272 20 0 ABADRO CNC(=[NH2+])NC[C@@H]1CCCNC1=O 849041755 582482875 /nfs/dbraw/zinc/48/28/75/582482875.db2.gz WKQZDGZGBCENTA-LURJTMIESA-N 1 0 184.243 -0.744 20 0 ABADRO C[N@@H+]1CC[C@@H](C(=O)N2CC[C@@H]2CO)C1 889138684 582482803 /nfs/dbraw/zinc/48/28/03/582482803.db2.gz PCIGZSCYINPENO-RKDXNWHRSA-N 1 0 198.266 -0.469 20 0 ABADRO C[N@@H+]1CC[C@H](C(=O)N2CC[C@@H]2CO)C1 889138682 582482815 /nfs/dbraw/zinc/48/28/15/582482815.db2.gz PCIGZSCYINPENO-DTWKUNHWSA-N 1 0 198.266 -0.469 20 0 ABADRO [NH2+]=C(N[C@H](CO)CCF)N1CCC1 849050262 582482830 /nfs/dbraw/zinc/48/28/30/582482830.db2.gz YMLTUYWMAORTHT-ZETCQYMHSA-N 1 0 189.234 -0.063 20 0 ABADRO [NH2+]=C(N[C@@H](CO)CCF)N1CCC1 849050260 582482837 /nfs/dbraw/zinc/48/28/37/582482837.db2.gz YMLTUYWMAORTHT-SSDOTTSWSA-N 1 0 189.234 -0.063 20 0 ABADRO C[N@@H+]1CCC[C@H]1C(=O)N1CC[C@@H]1CO 889137529 582482903 /nfs/dbraw/zinc/48/29/03/582482903.db2.gz AWSQPBDLQRROQH-BDAKNGLRSA-N 1 0 198.266 -0.326 20 0 ABADRO C[C@@H](C(=O)N1CC[C@H]1CO)[NH+](C)C 889142660 582483119 /nfs/dbraw/zinc/48/31/19/582483119.db2.gz ORQGGPNOWIRRFQ-YUMQZZPRSA-N 1 0 186.255 -0.470 20 0 ABADRO Cc1cc(N)nc(N2CC[C@H](O)C2)[nH+]1 892326226 582483135 /nfs/dbraw/zinc/48/31/35/582483135.db2.gz ZXDJTKVFIINQEW-ZETCQYMHSA-N 1 0 194.238 -0.062 20 0 ABADRO C[C@@H](C(=O)N1CC[C@@H]1CO)[NH+](C)C 889142659 582483170 /nfs/dbraw/zinc/48/31/70/582483170.db2.gz ORQGGPNOWIRRFQ-JGVFFNPUSA-N 1 0 186.255 -0.470 20 0 ABADRO C[NH+]1CCC(C(CO)CO)CC1 203080617 582484980 /nfs/dbraw/zinc/48/49/80/582484980.db2.gz JPPCXZKWENCWBB-UHFFFAOYSA-N 1 0 173.256 -0.071 20 0 ABADRO CN1C[C@@H]([NH2+][C@H]2CCCOC2)CC1=O 306242913 582485434 /nfs/dbraw/zinc/48/54/34/582485434.db2.gz AYGFPZXDNGNLSK-IUCAKERBSA-N 1 0 198.266 -0.014 20 0 ABADRO CN1C[C@@H]([NH2+][C@@H]2CCCOC2)CC1=O 306242911 582485510 /nfs/dbraw/zinc/48/55/10/582485510.db2.gz AYGFPZXDNGNLSK-BDAKNGLRSA-N 1 0 198.266 -0.014 20 0 ABADRO C[C@@H](O)CNc1cc[nH+]cc1C(N)=O 306661434 582487952 /nfs/dbraw/zinc/48/79/52/582487952.db2.gz ODKPMRXQWZZZST-ZCFIWIBFSA-N 1 0 195.222 -0.027 20 0 ABADRO CCCNC(=O)CN1CCC[NH2+]CC1 19384486 582488391 /nfs/dbraw/zinc/48/83/91/582488391.db2.gz JPYOHKXNKICNKU-UHFFFAOYSA-N 1 0 199.298 -0.192 20 0 ABADRO CCNC(=O)CN[C@H]1C[C@@H]([NH3+])C1(C)C 405217735 582490541 /nfs/dbraw/zinc/49/05/41/582490541.db2.gz LAVPWPWLTRGMQI-SFYZADRCSA-N 1 0 199.298 -0.162 20 0 ABADRO C[C@H](N[C@@H]1C[C@@H]([NH3+])C1(C)C)C(N)=O 405281520 582490567 /nfs/dbraw/zinc/49/05/67/582490567.db2.gz CEYQTRBLVGKGFP-RRKCRQDMSA-N 1 0 185.271 -0.424 20 0 ABADRO CCNC(=O)CN[C@@H]1C[C@@H]([NH3+])C1(C)C 405217733 582490583 /nfs/dbraw/zinc/49/05/83/582490583.db2.gz LAVPWPWLTRGMQI-HTQZYQBOSA-N 1 0 199.298 -0.162 20 0 ABADRO C[C@H](N[C@H]1C[C@@H]([NH3+])C1(C)C)C(N)=O 405281521 582490654 /nfs/dbraw/zinc/49/06/54/582490654.db2.gz CEYQTRBLVGKGFP-XVMARJQXSA-N 1 0 185.271 -0.424 20 0 ABADRO CC[N@@H+]1CCN([C@@H](C)C(N)=O)C[C@@H]1C 82484385 582490693 /nfs/dbraw/zinc/49/06/93/582490693.db2.gz NVLGGQIOUAXQKL-IUCAKERBSA-N 1 0 199.298 -0.114 20 0 ABADRO C[C@@H](C(N)=O)N1CC[N@H+](C)C(C)(C)C1 82484394 582490790 /nfs/dbraw/zinc/49/07/90/582490790.db2.gz YSVLRVWZTDTCFJ-QMMMGPOBSA-N 1 0 199.298 -0.114 20 0 ABADRO CC[N@@H+]1CCN(CC(N)=O)C[C@@H]1C 82484386 582490815 /nfs/dbraw/zinc/49/08/15/582490815.db2.gz DCNOQAQLSMANLJ-QMMMGPOBSA-N 1 0 185.271 -0.502 20 0 ABADRO C[N@@H+]1CCN(CC(N)=O)CC1(C)C 82484396 582490836 /nfs/dbraw/zinc/49/08/36/582490836.db2.gz AEGDXSFNHDZCQD-UHFFFAOYSA-N 1 0 185.271 -0.502 20 0 ABADRO C[C@H](N[C@@H]1C[C@H]([NH3+])C1(C)C)C(N)=O 405281519 582490853 /nfs/dbraw/zinc/49/08/53/582490853.db2.gz CEYQTRBLVGKGFP-LYFYHCNISA-N 1 0 185.271 -0.424 20 0 ABADRO C[C@H](C(N)=O)N1CC[N@H+](C)C(C)(C)C1 82484395 582490874 /nfs/dbraw/zinc/49/08/74/582490874.db2.gz YSVLRVWZTDTCFJ-MRVPVSSYSA-N 1 0 199.298 -0.114 20 0 ABADRO C[C@H](N[C@H]1C[C@H]([NH3+])C1(C)C)C(N)=O 405281518 582490896 /nfs/dbraw/zinc/49/08/96/582490896.db2.gz CEYQTRBLVGKGFP-ACZMJKKPSA-N 1 0 185.271 -0.424 20 0 ABADRO CCNC(=O)CN[C@H]1C[C@H]([NH3+])C1(C)C 405217736 582490957 /nfs/dbraw/zinc/49/09/57/582490957.db2.gz 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582507195 /nfs/dbraw/zinc/50/71/95/582507195.db2.gz IUDSDWOFXRZCHH-HTQZYQBOSA-N 1 0 159.229 -0.008 20 0 ABADRO C[C@H]([NH3+])C(=O)NCC1CC1 19424372 582507228 /nfs/dbraw/zinc/50/72/28/582507228.db2.gz SXLJFJUEONSZKC-YFKPBYRVSA-N 1 0 142.202 -0.140 20 0 ABADRO CC(=O)OC[C@@H](C)[NH2+][C@H](C)C(N)=O 894066271 582510038 /nfs/dbraw/zinc/51/00/38/582510038.db2.gz ITXMGXCAOJKZDC-PHDIDXHHSA-N 1 0 188.227 -0.599 20 0 ABADRO CC(=O)OC[C@H](C)[NH2+][C@H](C)C(N)=O 894066269 582510099 /nfs/dbraw/zinc/51/00/99/582510099.db2.gz ITXMGXCAOJKZDC-NTSWFWBYSA-N 1 0 188.227 -0.599 20 0 ABADRO O=C1C[N@H+](C[C@@H]2CCOC2)CCCN1 726792380 582511808 /nfs/dbraw/zinc/51/18/08/582511808.db2.gz UQQSEDCFWNWDMG-VIFPVBQESA-N 1 0 198.266 -0.155 20 0 ABADRO O=C1C[N@H+](C[C@H]2CCOC2)CCCN1 726792379 582512018 /nfs/dbraw/zinc/51/20/18/582512018.db2.gz UQQSEDCFWNWDMG-SECBINFHSA-N 1 0 198.266 -0.155 20 0 ABADRO OC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1 62566302 582512907 /nfs/dbraw/zinc/51/29/07/582512907.db2.gz WSHDBTQQKKWIIQ-JGVFFNPUSA-N 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186.255 -0.029 20 0 ABADRO CN(C(=O)CCC[NH3+])[C@@H]1CCOC1 133815223 409497133 /nfs/dbraw/zinc/49/71/33/409497133.db2.gz NGKURFULHFXJMM-MRVPVSSYSA-N 1 0 186.255 -0.027 20 0 ABADRO C[N@H+](CCO)C[C@@H]1COCCO1 133750777 409497176 /nfs/dbraw/zinc/49/71/76/409497176.db2.gz LQTQKGAGOIXASI-MRVPVSSYSA-N 1 0 175.228 -0.674 20 0 ABADRO C[N@H+](CCO)C[C@H]1COCCO1 133750983 409497281 /nfs/dbraw/zinc/49/72/81/409497281.db2.gz LQTQKGAGOIXASI-QMMMGPOBSA-N 1 0 175.228 -0.674 20 0 ABADRO CC[C@@H]([NH3+])C(=O)N(C)[C@H]1CCOC1 133813405 409497797 /nfs/dbraw/zinc/49/77/97/409497797.db2.gz XDPPZGCBKLXRJM-JGVFFNPUSA-N 1 0 186.255 -0.029 20 0 ABADRO CN(C(=O)CCC[NH3+])[C@H]1CCOC1 133815428 409497910 /nfs/dbraw/zinc/49/79/10/409497910.db2.gz NGKURFULHFXJMM-QMMMGPOBSA-N 1 0 186.255 -0.027 20 0 ABADRO C[C@@H](O)CC[NH+](CCO)CCO 134001531 409498529 /nfs/dbraw/zinc/49/85/29/409498529.db2.gz GOQRWQSTBYHVEU-MRVPVSSYSA-N 1 0 177.244 -0.956 20 0 ABADRO CN(C(=O)C[NH2+]C1CC1)[C@H]1CCOC1 134180064 409499647 /nfs/dbraw/zinc/49/96/47/409499647.db2.gz VBKMLAQPIYXJHR-VIFPVBQESA-N 1 0 198.266 -0.014 20 0 ABADRO CN(C(=O)C[NH2+]C1CC1)[C@@H]1CCOC1 134179841 409499697 /nfs/dbraw/zinc/49/96/97/409499697.db2.gz VBKMLAQPIYXJHR-SECBINFHSA-N 1 0 198.266 -0.014 20 0 ABADRO C[C@H](Cn1cncn1)[NH2+]CCCO 657819707 409499714 /nfs/dbraw/zinc/49/97/14/409499714.db2.gz XYQQHJLOMQJBIN-MRVPVSSYSA-N 1 0 184.243 -0.361 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+]CCCO 657819709 409499808 /nfs/dbraw/zinc/49/98/08/409499808.db2.gz XYQQHJLOMQJBIN-QMMMGPOBSA-N 1 0 184.243 -0.361 20 0 ABADRO COCC[NH2+][C@H](C)Cn1cncn1 657817921 409499857 /nfs/dbraw/zinc/49/98/57/409499857.db2.gz QRHCAGVRLAUCTP-MRVPVSSYSA-N 1 0 184.243 -0.097 20 0 ABADRO COCC[NH2+][C@@H](C)Cn1cncn1 657817926 409500032 /nfs/dbraw/zinc/50/00/32/409500032.db2.gz QRHCAGVRLAUCTP-QMMMGPOBSA-N 1 0 184.243 -0.097 20 0 ABADRO C[C@@H](CO)C[NH2+][C@H](C)Cn1cncn1 657847231 409500701 /nfs/dbraw/zinc/50/07/01/409500701.db2.gz SNIDWCVEWDRCRJ-RKDXNWHRSA-N 1 0 198.270 -0.115 20 0 ABADRO C[C@H](CO)C[NH2+][C@H](C)Cn1cncn1 657847229 409500806 /nfs/dbraw/zinc/50/08/06/409500806.db2.gz SNIDWCVEWDRCRJ-DTWKUNHWSA-N 1 0 198.270 -0.115 20 0 ABADRO C[C@H](CO)C[NH2+][C@@H](C)Cn1cncn1 657847230 409501004 /nfs/dbraw/zinc/50/10/04/409501004.db2.gz SNIDWCVEWDRCRJ-IUCAKERBSA-N 1 0 198.270 -0.115 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+][C@H](C)CO 657846914 409501207 /nfs/dbraw/zinc/50/12/07/409501207.db2.gz XHAKFRREYYCDJD-JGVFFNPUSA-N 1 0 184.243 -0.363 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+]C[C@@H](C)CO 657847228 409501222 /nfs/dbraw/zinc/50/12/22/409501222.db2.gz SNIDWCVEWDRCRJ-BDAKNGLRSA-N 1 0 198.270 -0.115 20 0 ABADRO C[C@H](CO)[NH2+][C@H](C)Cn1cncn1 657846913 409501426 /nfs/dbraw/zinc/50/14/26/409501426.db2.gz XHAKFRREYYCDJD-HTQZYQBOSA-N 1 0 184.243 -0.363 20 0 ABADRO C[C@@H](CO)[NH2+][C@@H](C)Cn1cncn1 657894253 409502105 /nfs/dbraw/zinc/50/21/05/409502105.db2.gz XHAKFRREYYCDJD-YUMQZZPRSA-N 1 0 184.243 -0.363 20 0 ABADRO C[C@@H](CO)[NH2+][C@H](C)Cn1cncn1 657894247 409502338 /nfs/dbraw/zinc/50/23/38/409502338.db2.gz XHAKFRREYYCDJD-SFYZADRCSA-N 1 0 184.243 -0.363 20 0 ABADRO C[NH+](C)CC(=O)N1CC(O)(C2CC2)C1 167874257 409504467 /nfs/dbraw/zinc/50/44/67/409504467.db2.gz XSBIXWNVKNCMSL-UHFFFAOYSA-N 1 0 198.266 -0.469 20 0 ABADRO C[C@H](Cn1cncn1)[NH2+]CCN(C)C 658015728 409504296 /nfs/dbraw/zinc/50/42/96/409504296.db2.gz UOXMEVXIXARLSH-SECBINFHSA-N 1 0 197.286 -0.182 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+]CCN(C)C 658015730 409504388 /nfs/dbraw/zinc/50/43/88/409504388.db2.gz UOXMEVXIXARLSH-VIFPVBQESA-N 1 0 197.286 -0.182 20 0 ABADRO C[NH+](C)CC(=O)N1CC(C)(O)C1 167872900 409504648 /nfs/dbraw/zinc/50/46/48/409504648.db2.gz LBTMMJIXYQSTEW-UHFFFAOYSA-N 1 0 172.228 -0.859 20 0 ABADRO CCC1(O)CN(C(=O)C[NH+](C)C)C1 167873234 409504679 /nfs/dbraw/zinc/50/46/79/409504679.db2.gz UPKRFXOUJFRDJM-UHFFFAOYSA-N 1 0 186.255 -0.469 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+][C@H]1C[C@@H](O)C1 658031255 409504767 /nfs/dbraw/zinc/50/47/67/409504767.db2.gz DJEHDKNJZNKYCV-XHNCKOQMSA-N 1 0 196.254 -0.221 20 0 ABADRO C[C@H](Cn1cncn1)[NH2+][C@H]1C[C@@H](O)C1 658031254 409504782 /nfs/dbraw/zinc/50/47/82/409504782.db2.gz DJEHDKNJZNKYCV-HLTSFMKQSA-N 1 0 196.254 -0.221 20 0 ABADRO COCCCNc1nc(N)[nH+]c(N)n1 200945339 409509511 /nfs/dbraw/zinc/50/95/11/409509511.db2.gz CUJCMQSDCYMUQA-UHFFFAOYSA-N 1 0 198.230 -0.516 20 0 ABADRO CC(=O)N1C[C@@H]([NH3+])C[C@H]1C 200933880 409509589 /nfs/dbraw/zinc/50/95/89/409509589.db2.gz XUHKUBXSHCPVHJ-VDTYLAMSSA-N 1 0 142.202 -0.046 20 0 ABADRO COC1(C(=O)N(C)C)CC[NH2+]CC1 213251180 409511975 /nfs/dbraw/zinc/51/19/75/409511975.db2.gz HQSUQJDVJYDFIN-UHFFFAOYSA-N 1 0 186.255 -0.157 20 0 ABADRO CCC(=O)NCC[NH2+]CCOC 212759445 409512018 /nfs/dbraw/zinc/51/20/18/409512018.db2.gz BYJUTFUTZQLWMX-UHFFFAOYSA-N 1 0 174.244 -0.251 20 0 ABADRO COCC(=O)N1C[C@@H]2CC[C@H](C1)[NH2+]2 213137395 409512103 /nfs/dbraw/zinc/51/21/03/409512103.db2.gz YMZSRIAJXJYRBN-OCAPTIKFSA-N 1 0 184.239 -0.404 20 0 ABADRO CC[C@@H](O)CC[NH2+]CCC(N)=O 218820811 409513782 /nfs/dbraw/zinc/51/37/82/409513782.db2.gz OCXYYKIWZJMJCM-SSDOTTSWSA-N 1 0 174.244 -0.388 20 0 ABADRO CCC(=O)NC[C@@H]1COCC[NH2+]1 218856317 409514147 /nfs/dbraw/zinc/51/41/47/409514147.db2.gz OJWSLFJTUGKFSX-SSDOTTSWSA-N 1 0 172.228 -0.499 20 0 ABADRO CC[C@H](O)CCNC(=O)[C@@H](C)C[NH3+] 218838361 409514204 /nfs/dbraw/zinc/51/42/04/409514204.db2.gz GIFVHASSRUVDMH-YUMQZZPRSA-N 1 0 188.271 -0.142 20 0 ABADRO CC[C@@H](O)CCNC(=O)[C@H](C)C[NH3+] 218838441 409514293 /nfs/dbraw/zinc/51/42/93/409514293.db2.gz GIFVHASSRUVDMH-HTQZYQBOSA-N 1 0 188.271 -0.142 20 0 ABADRO CC[C@@H](O)CCNC(=O)CC[NH2+]C 218841399 409514359 /nfs/dbraw/zinc/51/43/59/409514359.db2.gz NZYMQRUXQHONQB-MRVPVSSYSA-N 1 0 188.271 -0.127 20 0 ABADRO CC[C@H](O)CC[NH2+]C[C@@H](O)COC 218817436 409514367 /nfs/dbraw/zinc/51/43/67/409514367.db2.gz REDBPYNGXVNNHQ-DTWKUNHWSA-N 1 0 191.271 -0.256 20 0 ABADRO C[C@H](O)CCN(C)C(=O)[C@@H](C)C[NH3+] 219735715 409517387 /nfs/dbraw/zinc/51/73/87/409517387.db2.gz YUOFHMMIAZRNFB-YUMQZZPRSA-N 1 0 188.271 -0.190 20 0 ABADRO CC[C@H](O)CCNC(=O)[C@H](C)C[NH3+] 218838513 409514521 /nfs/dbraw/zinc/51/45/21/409514521.db2.gz GIFVHASSRUVDMH-SFYZADRCSA-N 1 0 188.271 -0.142 20 0 ABADRO CC[C@@H](O)CCNC(=O)[C@@H](C)C[NH3+] 218838275 409514549 /nfs/dbraw/zinc/51/45/49/409514549.db2.gz GIFVHASSRUVDMH-JGVFFNPUSA-N 1 0 188.271 -0.142 20 0 ABADRO CCC(=O)NC[C@H]1COCC[NH2+]1 218856379 409514676 /nfs/dbraw/zinc/51/46/76/409514676.db2.gz OJWSLFJTUGKFSX-ZETCQYMHSA-N 1 0 172.228 -0.499 20 0 ABADRO CC[C@@H](O)CC[NH2+]C[C@H](O)COC 218817505 409514707 /nfs/dbraw/zinc/51/47/07/409514707.db2.gz REDBPYNGXVNNHQ-BDAKNGLRSA-N 1 0 191.271 -0.256 20 0 ABADRO CC[C@H](O)CCNC(=O)[C@H](C)[NH2+]C 218840581 409514773 /nfs/dbraw/zinc/51/47/73/409514773.db2.gz DCZLZVWJIKSUEF-YUMQZZPRSA-N 1 0 188.271 -0.129 20 0 ABADRO CC[C@H](O)CC[NH2+]CCC(N)=O 218820886 409514868 /nfs/dbraw/zinc/51/48/68/409514868.db2.gz OCXYYKIWZJMJCM-ZETCQYMHSA-N 1 0 174.244 -0.388 20 0 ABADRO CC[C@@H](O)CCNC(=O)[C@H](C)[NH2+]C 218840497 409514820 /nfs/dbraw/zinc/51/48/20/409514820.db2.gz DCZLZVWJIKSUEF-JGVFFNPUSA-N 1 0 188.271 -0.129 20 0 ABADRO CC[C@@H](O)CC[NH2+]C[C@@H](O)COC 218817366 409514861 /nfs/dbraw/zinc/51/48/61/409514861.db2.gz REDBPYNGXVNNHQ-RKDXNWHRSA-N 1 0 191.271 -0.256 20 0 ABADRO CC[C@H](O)CC[NH2+]C[C@H](O)COC 218817582 409514998 /nfs/dbraw/zinc/51/49/98/409514998.db2.gz REDBPYNGXVNNHQ-IUCAKERBSA-N 1 0 191.271 -0.256 20 0 ABADRO CC[C@H](O)CCNC(=O)CC[NH2+]C 218841479 409515045 /nfs/dbraw/zinc/51/50/45/409515045.db2.gz NZYMQRUXQHONQB-QMMMGPOBSA-N 1 0 188.271 -0.127 20 0 ABADRO C[C@H](O)CCN(C)C(=O)[C@H](C)C[NH3+] 219735855 409515985 /nfs/dbraw/zinc/51/59/85/409515985.db2.gz YUOFHMMIAZRNFB-SFYZADRCSA-N 1 0 188.271 -0.190 20 0 ABADRO C[C@@H](C[NH3+])C(=O)N(C)CC[C@@H](C)O 219735645 409516164 /nfs/dbraw/zinc/51/61/64/409516164.db2.gz YUOFHMMIAZRNFB-JGVFFNPUSA-N 1 0 188.271 -0.190 20 0 ABADRO C[NH2+][C@H]1CCN(Cc2cn(C)nn2)C1 219382067 409516279 /nfs/dbraw/zinc/51/62/79/409516279.db2.gz VCEVVCAWZDOGFP-QMMMGPOBSA-N 1 0 195.270 -0.391 20 0 ABADRO C[NH2+][C@@H]1CCN(Cc2cn(C)nn2)C1 219382002 409516436 /nfs/dbraw/zinc/51/64/36/409516436.db2.gz VCEVVCAWZDOGFP-MRVPVSSYSA-N 1 0 195.270 -0.391 20 0 ABADRO C[C@H]1CN([C@H](C)C(N)=O)C[C@@H](C)[N@H+]1C 219275673 409516447 /nfs/dbraw/zinc/51/64/47/409516447.db2.gz LBGZPBXIOSENPC-HRDYMLBCSA-N 1 0 199.298 -0.115 20 0 ABADRO C[NH2+]CCC(=O)N(C)CC[C@@H](C)O 219749983 409516652 /nfs/dbraw/zinc/51/66/52/409516652.db2.gz VIMNUDGEEAIVJI-MRVPVSSYSA-N 1 0 188.271 -0.175 20 0 ABADRO Cn1cc(CN2CCC[C@H]([NH3+])C2)nn1 219511659 409516663 /nfs/dbraw/zinc/51/66/63/409516663.db2.gz DKJOJOVZFRNAKI-QMMMGPOBSA-N 1 0 195.270 -0.262 20 0 ABADRO CC(C)CN1CCN(CC[NH3+])CC1=O 219764443 409516875 /nfs/dbraw/zinc/51/68/75/409516875.db2.gz HEJDQLOASNMEAO-UHFFFAOYSA-N 1 0 199.298 -0.255 20 0 ABADRO C[C@@H](O)CCN(C)C(=O)[C@H](C)C[NH3+] 219735779 409517250 /nfs/dbraw/zinc/51/72/50/409517250.db2.gz YUOFHMMIAZRNFB-HTQZYQBOSA-N 1 0 188.271 -0.190 20 0 ABADRO C[C@@H](Cn1cncn1)[NH2+][C@H]1C[C@H](O)C1 658347545 409517309 /nfs/dbraw/zinc/51/73/09/409517309.db2.gz DJEHDKNJZNKYCV-CIUDSAMLSA-N 1 0 196.254 -0.221 20 0 ABADRO C[C@H](Cn1cncn1)[NH2+][C@H]1C[C@H](O)C1 658347546 409517440 /nfs/dbraw/zinc/51/74/40/409517440.db2.gz DJEHDKNJZNKYCV-IWSPIJDZSA-N 1 0 196.254 -0.221 20 0 ABADRO C[NH2+][C@@H](C)C(=O)N(C)CC[C@@H](C)O 219757138 409517772 /nfs/dbraw/zinc/51/77/72/409517772.db2.gz HGVOGBMGQHKCSF-SFYZADRCSA-N 1 0 188.271 -0.176 20 0 ABADRO C[NH2+][C@@H](C)C(=O)N(C)CC[C@H](C)O 219757298 409517917 /nfs/dbraw/zinc/51/79/17/409517917.db2.gz HGVOGBMGQHKCSF-YUMQZZPRSA-N 1 0 188.271 -0.176 20 0 ABADRO Cn1cc(CN2CCC[C@@H]([NH3+])C2)nn1 219511576 409517931 /nfs/dbraw/zinc/51/79/31/409517931.db2.gz DKJOJOVZFRNAKI-MRVPVSSYSA-N 1 0 195.270 -0.262 20 0 ABADRO C[C@@H]1C[NH2+]CCN1Cc1cn(C)nn1 219769687 409517991 /nfs/dbraw/zinc/51/79/91/409517991.db2.gz WZAIIMSAXJWFGJ-MRVPVSSYSA-N 1 0 195.270 -0.391 20 0 ABADRO C[C@H]1C[NH2+]CCN1Cc1cn(C)nn1 219769757 409518117 /nfs/dbraw/zinc/51/81/17/409518117.db2.gz 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C[NH2+]CC(=O)N1CCC[C@@H]2OCC[C@@H]21 659335189 409526684 /nfs/dbraw/zinc/52/66/84/409526684.db2.gz WBAQVQZLPVMKDJ-IUCAKERBSA-N 1 0 198.266 -0.014 20 0 ABADRO C[NH2+]CC(=O)N(C)C1(COC)CC1 659338378 409529526 /nfs/dbraw/zinc/52/95/26/409529526.db2.gz QLPWMAUDJSSUCW-UHFFFAOYSA-N 1 0 186.255 -0.157 20 0 ABADRO COCC1(N(C)C(=O)[C@H]2CC[NH2+]2)CC1 659339486 409530993 /nfs/dbraw/zinc/53/09/93/409530993.db2.gz ZIWGCMLWCIZZHR-MRVPVSSYSA-N 1 0 198.266 -0.014 20 0 ABADRO COCC1(N(C)C(=O)[C@H](C)[NH3+])CC1 659338314 409531063 /nfs/dbraw/zinc/53/10/63/409531063.db2.gz ONYQTKGAEGIDAD-ZETCQYMHSA-N 1 0 186.255 -0.029 20 0 ABADRO COCC1(N(C)C(=O)[C@@H](C)[NH3+])CC1 659338313 409531178 /nfs/dbraw/zinc/53/11/78/409531178.db2.gz ONYQTKGAEGIDAD-SSDOTTSWSA-N 1 0 186.255 -0.029 20 0 ABADRO COCC1(N(C)C(=O)CC[NH3+])CC1 659339241 409531352 /nfs/dbraw/zinc/53/13/52/409531352.db2.gz VMAHIPMRBYOGHD-UHFFFAOYSA-N 1 0 186.255 -0.027 20 0 ABADRO COC[C@H](C[NH2+]C[C@@H](C)O)OC 300360967 409531960 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CCN1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1=O 659879906 409563626 /nfs/dbraw/zinc/56/36/26/409563626.db2.gz FJSFHGCLQQJSNK-BDAKNGLRSA-N 1 0 198.266 -0.326 20 0 ABADRO COC[C@H](C[N@@H+]1CC[C@@H](O)C1)OC 659880198 409563644 /nfs/dbraw/zinc/56/36/44/409563644.db2.gz IYHVSZYCTJGAGM-BDAKNGLRSA-N 1 0 189.255 -0.286 20 0 ABADRO CCN1CC[C@H]([N@@H+]2CC[C@H](O)C2)C1=O 659879911 409564023 /nfs/dbraw/zinc/56/40/23/409564023.db2.gz FJSFHGCLQQJSNK-IUCAKERBSA-N 1 0 198.266 -0.326 20 0 ABADRO NC(=O)C1(NC(=O)C[NH3+])CCCCC1 306410313 409564523 /nfs/dbraw/zinc/56/45/23/409564523.db2.gz ZORINPHXJDJMRE-UHFFFAOYSA-N 1 0 199.254 -0.751 20 0 ABADRO C[C@@H]1OCCN(C(=O)[C@H]2CC[NH2+]2)[C@@H]1C 306418181 409564742 /nfs/dbraw/zinc/56/47/42/409564742.db2.gz ZZUXJKIGJCDTQA-HRDYMLBCSA-N 1 0 198.266 -0.016 20 0 ABADRO COC[C@@H](C[N@@H+]1CC[C@@H](O)C1)OC 659880201 409564958 /nfs/dbraw/zinc/56/49/58/409564958.db2.gz IYHVSZYCTJGAGM-RKDXNWHRSA-N 1 0 189.255 -0.286 20 0 ABADRO C[C@@H]1OCCN(C(=O)[C@H]2CC[NH2+]2)[C@H]1C 306418184 409565356 /nfs/dbraw/zinc/56/53/56/409565356.db2.gz ZZUXJKIGJCDTQA-XHNCKOQMSA-N 1 0 198.266 -0.016 20 0 ABADRO C[C@H]1[C@@H](C)OCCN1C(=O)[C@H]1CC[NH2+]1 306418180 409565727 /nfs/dbraw/zinc/56/57/27/409565727.db2.gz ZZUXJKIGJCDTQA-DJLDLDEBSA-N 1 0 198.266 -0.016 20 0 ABADRO CCN1CC[C@@H]([N@@H+]2CC[C@@H](O)C2)C1=O 659879912 409566102 /nfs/dbraw/zinc/56/61/02/409566102.db2.gz FJSFHGCLQQJSNK-RKDXNWHRSA-N 1 0 198.266 -0.326 20 0 ABADRO C[C@H]1OCCN(C(=O)[C@H]2CC[NH2+]2)[C@@H]1C 306418182 409566320 /nfs/dbraw/zinc/56/63/20/409566320.db2.gz ZZUXJKIGJCDTQA-IWSPIJDZSA-N 1 0 198.266 -0.016 20 0 ABADRO C[C@H](O)C[N@H+](C)CCc1c[nH]nn1 659951827 409569536 /nfs/dbraw/zinc/56/95/36/409569536.db2.gz FITSRMZBLBOJHD-ZETCQYMHSA-N 1 0 184.243 -0.340 20 0 ABADRO C[C@@H](O)C[N@H+](C)CCc1c[nH]nn1 659951825 409569968 /nfs/dbraw/zinc/56/99/68/409569968.db2.gz FITSRMZBLBOJHD-SSDOTTSWSA-N 1 0 184.243 -0.340 20 0 ABADRO C[C@]1(O)CC[N@H+](CCc2c[nH]nn2)C1 659986317 409571876 /nfs/dbraw/zinc/57/18/76/409571876.db2.gz 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C[C@H](O)C[N@H+](C)[C@@H]1CCNC1=O 306571551 409577362 /nfs/dbraw/zinc/57/73/62/409577362.db2.gz ODZOTLXMDLYOJM-NKWVEPMBSA-N 1 0 172.228 -0.813 20 0 ABADRO C[C@H](C[NH3+])NC(=O)c1nccnc1N 306713899 409582384 /nfs/dbraw/zinc/58/23/84/409582384.db2.gz PZHHNQSZJDKOIU-RXMQYKEDSA-N 1 0 195.226 -0.864 20 0 ABADRO C[C@H]1C[NH2+]CCN1CCn1cncn1 306705025 409583025 /nfs/dbraw/zinc/58/30/25/409583025.db2.gz GFWBHVSKQARLDI-VIFPVBQESA-N 1 0 195.270 -0.428 20 0 ABADRO C[C@H]1C[C@@H](O)C[N@@H+]1CCc1c[nH]nn1 660150641 409583793 /nfs/dbraw/zinc/58/37/93/409583793.db2.gz YREXFICFRILYGL-IONNQARKSA-N 1 0 196.254 -0.198 20 0 ABADRO C[C@H]1C[N@H+](CCc2c[nH]nn2)C[C@@H]1O 660165185 409584441 /nfs/dbraw/zinc/58/44/41/409584441.db2.gz ITUIPWVCHRRAOQ-CBAPKCEASA-N 1 0 196.254 -0.340 20 0 ABADRO C[C@H]1C[C@H](O)C[N@@H+]1CCc1c[nH]nn1 660150639 409585159 /nfs/dbraw/zinc/58/51/59/409585159.db2.gz YREXFICFRILYGL-CBAPKCEASA-N 1 0 196.254 -0.198 20 0 ABADRO C[C@@H]1C[N@H+](CCc2c[nH]nn2)C[C@@H]1O 660165183 409584893 /nfs/dbraw/zinc/58/48/93/409584893.db2.gz ITUIPWVCHRRAOQ-APPZFPTMSA-N 1 0 196.254 -0.340 20 0 ABADRO C[C@H]1C[N@H+](CCc2c[nH]nn2)C[C@H]1O 660165186 409585232 /nfs/dbraw/zinc/58/52/32/409585232.db2.gz ITUIPWVCHRRAOQ-IONNQARKSA-N 1 0 196.254 -0.340 20 0 ABADRO C[C@@H]1C[C@@H](O)C[N@@H+]1CCc1c[nH]nn1 660150644 409585603 /nfs/dbraw/zinc/58/56/03/409585603.db2.gz YREXFICFRILYGL-VXNVDRBHSA-N 1 0 196.254 -0.198 20 0 ABADRO C[C@@H]1C[N@H+](CCc2c[nH]nn2)C[C@H]1O 660165188 409585722 /nfs/dbraw/zinc/58/57/22/409585722.db2.gz ITUIPWVCHRRAOQ-VXNVDRBHSA-N 1 0 196.254 -0.340 20 0 ABADRO C[C@@H]1C[C@H](O)C[N@@H+]1CCc1c[nH]nn1 660150635 409586460 /nfs/dbraw/zinc/58/64/60/409586460.db2.gz YREXFICFRILYGL-APPZFPTMSA-N 1 0 196.254 -0.198 20 0 ABADRO Cn1nnnc1CN1CCC[NH2+]CC1 306740706 409587337 /nfs/dbraw/zinc/58/73/37/409587337.db2.gz CLVNDGIAIAUSDT-UHFFFAOYSA-N 1 0 196.258 -0.995 20 0 ABADRO C[NH2+][C@@H]1CCN(Cc2cnnn2C)C1 306742232 409587453 /nfs/dbraw/zinc/58/74/53/409587453.db2.gz VOKNLIGCKZYTBN-MRVPVSSYSA-N 1 0 195.270 -0.391 20 0 ABADRO O=C(N[C@@H]1CCCC[C@H]1O)[C@H]1CC[NH2+]1 306744012 409587643 /nfs/dbraw/zinc/58/76/43/409587643.db2.gz HXNDDLHYWLKWDT-IWSPIJDZSA-N 1 0 198.266 -0.232 20 0 ABADRO C[NH2+][C@H]1CCN(Cc2cnnn2C)C1 306742233 409587737 /nfs/dbraw/zinc/58/77/37/409587737.db2.gz VOKNLIGCKZYTBN-QMMMGPOBSA-N 1 0 195.270 -0.391 20 0 ABADRO C[C@H]1CC[C@@H](Cn2nnnc2C[NH3+])O1 306773173 409589632 /nfs/dbraw/zinc/58/96/32/409589632.db2.gz IMDXAUYJXRZLOU-BQBZGAKWSA-N 1 0 197.242 -0.301 20 0 ABADRO O=C(NCC1C[NH2+]C1)c1ccc[nH]1 306775353 409590319 /nfs/dbraw/zinc/59/03/19/409590319.db2.gz LKMHUKOJBUVVRP-UHFFFAOYSA-N 1 0 179.223 -0.036 20 0 ABADRO C[C@@H]1CC[C@H](Cn2nnnc2C[NH3+])O1 306773177 409590953 /nfs/dbraw/zinc/59/09/53/409590953.db2.gz IMDXAUYJXRZLOU-RNFRBKRXSA-N 1 0 197.242 -0.301 20 0 ABADRO C[C@@H]1CC[C@@H](Cn2nnnc2C[NH3+])O1 306773178 409591062 /nfs/dbraw/zinc/59/10/62/409591062.db2.gz IMDXAUYJXRZLOU-RQJHMYQMSA-N 1 0 197.242 -0.301 20 0 ABADRO C[C@H]1CC[C@H](Cn2nnnc2C[NH3+])O1 306773175 409591826 /nfs/dbraw/zinc/59/18/26/409591826.db2.gz IMDXAUYJXRZLOU-NKWVEPMBSA-N 1 0 197.242 -0.301 20 0 ABADRO C[C@@H]([NH3+])C(=O)NC[C@]1(C)CCOC1 306780788 409591865 /nfs/dbraw/zinc/59/18/65/409591865.db2.gz PYEVIILZKZDOBX-APPZFPTMSA-N 1 0 186.255 -0.124 20 0 ABADRO C[C@@H]([NH3+])C(=O)NC[C@@]1(C)CCOC1 306780790 409591987 /nfs/dbraw/zinc/59/19/87/409591987.db2.gz PYEVIILZKZDOBX-VXNVDRBHSA-N 1 0 186.255 -0.124 20 0 ABADRO C[N@H+](CCc1c[nH]nn1)C1CC(O)C1 660279296 409592122 /nfs/dbraw/zinc/59/21/22/409592122.db2.gz UEOVSFFYJPULBB-UHFFFAOYSA-N 1 0 196.254 -0.198 20 0 ABADRO C[C@@H]1C[C@H](CNC(=O)C[NH3+])CCO1 306803552 409593237 /nfs/dbraw/zinc/59/32/37/409593237.db2.gz BANBDAZKSIJQIO-HTQZYQBOSA-N 1 0 186.255 -0.124 20 0 ABADRO Cn1nncc1CN1CCC[NH2+]CC1 306843910 409593657 /nfs/dbraw/zinc/59/36/57/409593657.db2.gz GTRBDCRCMLTVSH-UHFFFAOYSA-N 1 0 195.270 -0.390 20 0 ABADRO C[C@@H]1C[C@@H](CNC(=O)C[NH3+])CCO1 306803554 409593801 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0 198.266 -0.278 20 0 ABADRO COC[C@H](C)NC(=O)[C@H]1C[C@H]([NH3+])C1 662436692 409737496 /nfs/dbraw/zinc/73/74/96/409737496.db2.gz FAPZQUGMXWTCOT-FXQIFTODSA-N 1 0 186.255 -0.125 20 0 ABADRO CCCNC(=O)[C@H]1CCO[C@@H]1C[NH3+] 662436787 409737505 /nfs/dbraw/zinc/73/75/05/409737505.db2.gz IBUZEZIBYRERMJ-JGVFFNPUSA-N 1 0 186.255 -0.124 20 0 ABADRO COCCN(C)C(=O)[C@H]1C[C@H]([NH3+])C1 662469154 409737586 /nfs/dbraw/zinc/73/75/86/409737586.db2.gz NAHIYCXNFDSSBT-ZKCHVHJHSA-N 1 0 186.255 -0.172 20 0 ABADRO [NH3+]C[C@@H]1OCC[C@H]1C(=O)NC1CC1 662434463 409737643 /nfs/dbraw/zinc/73/76/43/409737643.db2.gz CTGVUCZTLSGNDX-SFYZADRCSA-N 1 0 184.239 -0.371 20 0 ABADRO O=C(NC1CCCC1)C1(O)C[NH2+]C1 662435649 409737630 /nfs/dbraw/zinc/73/76/30/409737630.db2.gz MZOANXBSTCUJIS-UHFFFAOYSA-N 1 0 184.239 -0.621 20 0 ABADRO CC(C)([NH3+])CN(CCO)CCCO 308584705 409737654 /nfs/dbraw/zinc/73/76/54/409737654.db2.gz RGUMEENVEXEHJG-UHFFFAOYSA-N 1 0 190.287 -0.600 20 0 ABADRO CC(C)CNC(=O)C1(O)C[NH2+]C1 662435225 409737720 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198.266 -0.207 20 0 ABADRO CC(C)[NH2+]CC(=O)NC/C=C/CO 662859770 409761790 /nfs/dbraw/zinc/76/17/90/409761790.db2.gz OLNFISKUQQQZFZ-ONEGZZNKSA-N 1 0 186.255 -0.351 20 0 ABADRO CC(C)[C@H]([NH3+])C(=O)NC/C=C\CO 662855306 409761813 /nfs/dbraw/zinc/76/18/13/409761813.db2.gz HGGNZAZUKOOWPL-VEMNSZJBSA-N 1 0 186.255 -0.366 20 0 ABADRO O=C(C[C@H]1CCC[NH2+]1)NC/C=C/CO 662856393 409761834 /nfs/dbraw/zinc/76/18/34/409761834.db2.gz SOLWPTMGMYUVRE-GPYPMJJRSA-N 1 0 198.266 -0.207 20 0 ABADRO O=C(C[C@H]1CCC[NH2+]1)NC/C=C\CO 662856395 409761848 /nfs/dbraw/zinc/76/18/48/409761848.db2.gz SOLWPTMGMYUVRE-JKERVTFKSA-N 1 0 198.266 -0.207 20 0 ABADRO [NH3+][C@H]1C[C@H](C(=O)NC/C=C/CO)C1 662859458 409761851 /nfs/dbraw/zinc/76/18/51/409761851.db2.gz NADURAGAOHCRPE-GOUHAYAYSA-N 1 0 184.239 -0.612 20 0 ABADRO [NH3+][C@@H]1CCC[C@@H]1C(=O)NC/C=C\CO 662859757 409761893 /nfs/dbraw/zinc/76/18/93/409761893.db2.gz OIBVOLJSVOAHEC-YBVDZREESA-N 1 0 198.266 -0.222 20 0 ABADRO O=C(NC/C=C\CO)[C@H]1CCCC[NH2+]1 662854467 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C[C@@H]([NH3+])C[C@@H](C)NC(=O)CON 1122000746 757828183 /nfs/dbraw/zinc/82/81/83/757828183.db2.gz GYBBTZINEUIABY-PHDIDXHHSA-N 1 0 175.232 -0.881 20 0 ABADRO C[C@H]1CN(C(=O)CCC(N)=O)CC[NH2+]1 1121897986 757828393 /nfs/dbraw/zinc/82/83/93/757828393.db2.gz TVSFOLYVAMMUPF-ZETCQYMHSA-N 1 0 199.254 -0.928 20 0 ABADRO C[C@H]([NH3+])CNC(=O)Cc1ncc[nH]1 1121937393 757828465 /nfs/dbraw/zinc/82/84/65/757828465.db2.gz LNOWRMJXLHXUHH-LURJTMIESA-N 1 0 182.227 -0.584 20 0 ABADRO [NH3+]CCCCNC(=O)Cc1ncc[nH]1 1121931331 757828481 /nfs/dbraw/zinc/82/84/81/757828481.db2.gz KSMVITMKPRRTKA-UHFFFAOYSA-N 1 0 196.254 -0.193 20 0 ABADRO C[C@@H]1C[C@@H]1CNC(=O)CNCC[NH3+] 1121841351 757828494 /nfs/dbraw/zinc/82/84/94/757828494.db2.gz UAVUJVLIJWJEKO-HTQZYQBOSA-N 1 0 185.271 -0.693 20 0 ABADRO C[C@H](CNC(=O)CNCC[NH3+])C1CC1 1121937732 757828574 /nfs/dbraw/zinc/82/85/74/757828574.db2.gz ISXMOBVXRXBYEE-MRVPVSSYSA-N 1 0 199.298 -0.303 20 0 ABADRO C[C@@H]1C[C@H]1CNC(=O)CNCC[NH3+] 1121841353 757828640 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175.232 -0.881 20 0 ABADRO CN(CC[NH3+])C(=O)CCc1cn[nH]c1 1121988567 757829095 /nfs/dbraw/zinc/82/90/95/757829095.db2.gz GFZOFYXDRXBQKX-UHFFFAOYSA-N 1 0 196.254 -0.241 20 0 ABADRO C[C@H]1C[C@H]1CNC(=O)CNCC[NH3+] 1121841354 757829120 /nfs/dbraw/zinc/82/91/20/757829120.db2.gz UAVUJVLIJWJEKO-YUMQZZPRSA-N 1 0 185.271 -0.693 20 0 ABADRO C[NH2+]CCN(C)C(=O)[C@@H]1CC(C)=NO1 1121930833 757829134 /nfs/dbraw/zinc/82/91/34/757829134.db2.gz UXGXDRNIOSGLGK-QMMMGPOBSA-N 1 0 199.254 -0.171 20 0 ABADRO C[C@@H]1CN(C(=O)CCC(N)=O)CC[NH2+]1 1121897983 757829191 /nfs/dbraw/zinc/82/91/91/757829191.db2.gz TVSFOLYVAMMUPF-SSDOTTSWSA-N 1 0 199.254 -0.928 20 0 ABADRO C[C@@H](C[NH3+])NC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 1121936359 757829197 /nfs/dbraw/zinc/82/91/97/757829197.db2.gz BPTLFJZAKHXUAM-HIORRCEOSA-N 1 0 196.250 -0.325 20 0 ABADRO CCC[C@H](O)C(=O)N(C)CC[NH3+] 1121990601 757829208 /nfs/dbraw/zinc/82/92/08/757829208.db2.gz PMSNXTKJLPRUGV-ZETCQYMHSA-N 1 0 174.244 -0.436 20 0 ABADRO C[C@H](C[NH3+])NC(=O)c1ncc[nH]1 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757830555 /nfs/dbraw/zinc/83/05/55/757830555.db2.gz BMQAJAPTFBOIDT-HCWXCVPCSA-N 1 0 160.192 -0.192 20 0 ABADRO NOCC(=O)N1CC[C@@H]2[NH2+]CC[C@@H]2C1 1122020279 757830640 /nfs/dbraw/zinc/83/06/40/757830640.db2.gz GAGOZTIPEAMYFH-SFYZADRCSA-N 1 0 199.254 -0.913 20 0 ABADRO NOCC(=O)N[C@H]1CC[C@@H](C[NH3+])C1 1122024036 757830655 /nfs/dbraw/zinc/83/06/55/757830655.db2.gz SKPIRXGGCBAOSY-RQJHMYQMSA-N 1 0 187.243 -0.880 20 0 ABADRO O=C(NCC1C[NH2+]C1)[C@H]1C[C@H]1F 1122010774 757830693 /nfs/dbraw/zinc/83/06/93/757830693.db2.gz YJZCLENPLGJURD-NKWVEPMBSA-N 1 0 172.203 -0.320 20 0 ABADRO C[C@@]1(NC(=O)CCC(N)=O)CC[NH2+]C1 1122079364 757830706 /nfs/dbraw/zinc/83/07/06/757830706.db2.gz MFTJSZLFHVSHEV-SECBINFHSA-N 1 0 199.254 -0.880 20 0 ABADRO CC[C@H]([NH3+])CNC(=O)Cc1ncc[nH]1 1122023591 757830779 /nfs/dbraw/zinc/83/07/79/757830779.db2.gz NVOCTSQZAPTIDT-ZETCQYMHSA-N 1 0 196.254 -0.194 20 0 ABADRO [NH3+]CCNCC(=O)NC1CCC1 1122111202 757830813 /nfs/dbraw/zinc/83/08/13/757830813.db2.gz 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1170422302 /nfs/dbraw/zinc/42/23/02/1170422302.db2.gz MFEDWGOQCKXUBX-IUCAKERBSA-N 1 0 199.298 -0.161 20 0 ABADRO CC1(NC(=O)CNCC[NH3+])CCCC1 1339973313 1170422320 /nfs/dbraw/zinc/42/23/20/1170422320.db2.gz BKKSCNVBVFIMPL-UHFFFAOYSA-N 1 0 199.298 -0.016 20 0 ABADRO NC(=O)CCC(=O)N[C@H](C[NH3+])C1CC1 1339855846 1170422324 /nfs/dbraw/zinc/42/23/24/1170422324.db2.gz JEUGVSVBQRIPKI-SSDOTTSWSA-N 1 0 199.254 -0.895 20 0 ABADRO C[C@H]1CCC[C@H]1NC(=O)CNCC[NH3+] 1340049553 1170422338 /nfs/dbraw/zinc/42/23/38/1170422338.db2.gz MFEDWGOQCKXUBX-DTWKUNHWSA-N 1 0 199.298 -0.161 20 0 ABADRO CC1CC(NC(=O)[C@H]([NH3+])CO)C1 1340078482 1170422490 /nfs/dbraw/zinc/42/24/90/1170422490.db2.gz MNHGKFTYCPBRTA-KPGICGJXSA-N 1 0 172.228 -0.779 20 0 ABADRO CCCN(C)C(=O)[C@@H]([NH3+])C(C)(C)O 1339922735 1170423103 /nfs/dbraw/zinc/42/31/03/1170423103.db2.gz LENLOINKNCXDBL-SSDOTTSWSA-N 1 0 188.271 -0.047 20 0 ABADRO [NH3+]Cc1nccnc1N[C@H]1C[C@@H](O)C1 1339743019 1170423337 /nfs/dbraw/zinc/42/33/37/1170423337.db2.gz KGZXXBVRAIXDMW-KNVOCYPGSA-N 1 0 194.238 -0.130 20 0 ABADRO CN(CC(F)F)C(=O)CNCC[NH3+] 1340004193 1170423454 /nfs/dbraw/zinc/42/34/54/1170423454.db2.gz NVQKQYYBPJRENM-UHFFFAOYSA-N 1 0 195.213 -0.742 20 0 ABADRO CN(CC1CC1)C(=O)CNCC[NH3+] 1339977113 1170423685 /nfs/dbraw/zinc/42/36/85/1170423685.db2.gz ZBSTWAUILYKEPH-UHFFFAOYSA-N 1 0 185.271 -0.597 20 0 ABADRO NC(=O)CCC(=O)N[C@@H](C[NH3+])C1CC1 1339855847 1170423924 /nfs/dbraw/zinc/42/39/24/1170423924.db2.gz JEUGVSVBQRIPKI-ZETCQYMHSA-N 1 0 199.254 -0.895 20 0 ABADRO C[C@@H]1CCC[C@@H]1NC(=O)CNCC[NH3+] 1340049552 1170423928 /nfs/dbraw/zinc/42/39/28/1170423928.db2.gz MFEDWGOQCKXUBX-BDAKNGLRSA-N 1 0 199.298 -0.161 20 0 ABADRO CC[C@@H]1CCCN1C(=O)CNCC[NH3+] 1339995671 1170424018 /nfs/dbraw/zinc/42/40/18/1170424018.db2.gz LIKSESHKZCHURO-SECBINFHSA-N 1 0 199.298 -0.064 20 0 ABADRO Cc1ncoc1C[NH2+]C[C@@H](O)CO 1339795397 1170424053 /nfs/dbraw/zinc/42/40/53/1170424053.db2.gz NFIAZDJDLVBSLJ-SSDOTTSWSA-N 1 0 186.211 -0.574 20 0 ABADRO Cc1ncoc1C[NH2+]C[C@H](O)CO 1339795398 1170424358 /nfs/dbraw/zinc/42/43/58/1170424358.db2.gz NFIAZDJDLVBSLJ-ZETCQYMHSA-N 1 0 186.211 -0.574 20 0 ABADRO C[C@@H]1CCC[C@H]1NC(=O)CNCC[NH3+] 1340049555 1170424384 /nfs/dbraw/zinc/42/43/84/1170424384.db2.gz MFEDWGOQCKXUBX-RKDXNWHRSA-N 1 0 199.298 -0.161 20 0 ABADRO CC[C@H]1CCCN1C(=O)CNCC[NH3+] 1339995672 1170424315 /nfs/dbraw/zinc/42/43/15/1170424315.db2.gz LIKSESHKZCHURO-VIFPVBQESA-N 1 0 199.298 -0.064 20 0 ABADRO CC1(NC(=O)CNCC[NH3+])CC1 1340080423 1170424320 /nfs/dbraw/zinc/42/43/20/1170424320.db2.gz VRXSLLOESPFDQP-UHFFFAOYSA-N 1 0 171.244 -0.797 20 0 ABADRO C[C@@H]1C[C@H](NC(=O)CON)CC[NH2+]1 1340281763 1170424615 /nfs/dbraw/zinc/42/46/15/1170424615.db2.gz IGPVXMLDNHUFOX-RNFRBKRXSA-N 1 0 187.243 -0.867 20 0 ABADRO CONC(=O)C[C@]1(O)CCC[NH2+]C1 1340129976 1170424684 /nfs/dbraw/zinc/42/46/84/1170424684.db2.gz WXLXATMDUZMWSW-MRVPVSSYSA-N 1 0 188.227 -0.831 20 0 ABADRO C[C@H](CC[NH3+])NC(=O)CCC(N)=O 1340261560 1170424705 /nfs/dbraw/zinc/42/47/05/1170424705.db2.gz JFHVUTNATYBYGC-ZCFIWIBFSA-N 1 0 187.243 -0.895 20 0 ABADRO CN(C(=O)C[C@@H](O)C[NH3+])c1cn[nH]c1 1340241842 1170424724 /nfs/dbraw/zinc/42/47/24/1170424724.db2.gz QUKWOLGQVXFQRJ-SSDOTTSWSA-N 1 0 198.226 -0.918 20 0 ABADRO C[C@@H]1C[C@@H](C)N(C(=O)CNCC[NH3+])C1 1340092551 1170424920 /nfs/dbraw/zinc/42/49/20/1170424920.db2.gz CWNCKANBQKDLGV-RKDXNWHRSA-N 1 0 199.298 -0.208 20 0 ABADRO C[C@H]1C[C@H](NC(=O)CON)CC[NH2+]1 1340281762 1170424950 /nfs/dbraw/zinc/42/49/50/1170424950.db2.gz IGPVXMLDNHUFOX-NKWVEPMBSA-N 1 0 187.243 -0.867 20 0 ABADRO CC(C)[C@H](CNC(=O)[C@@H](C)[NH3+])ON 1340364788 1170424955 /nfs/dbraw/zinc/42/49/55/1170424955.db2.gz VTSBFMRYRDYWRS-RQJHMYQMSA-N 1 0 189.259 -0.635 20 0 ABADRO CC1(C)[C@H]([NH3+])C[C@H]1NC(=O)CON 1340365548 1170425125 /nfs/dbraw/zinc/42/51/25/1170425125.db2.gz RLJNCIMLQTXQPW-PHDIDXHHSA-N 1 0 187.243 -0.881 20 0 ABADRO CN(C(=O)CCC(N)=O)C1CC([NH3+])C1 1340164089 1170425170 /nfs/dbraw/zinc/42/51/70/1170425170.db2.gz MKTGFHDVPZPGCZ-UHFFFAOYSA-N 1 0 199.254 -0.800 20 0 ABADRO C[C@@H](C[NH3+])NC(=O)CCc1cn[nH]n1 1340283457 1170425210 /nfs/dbraw/zinc/42/52/10/1170425210.db2.gz UPQPTYYRAIMOKX-LURJTMIESA-N 1 0 197.242 -0.799 20 0 ABADRO C[C@H]([NH3+])CNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 1340281209 1170425247 /nfs/dbraw/zinc/42/52/47/1170425247.db2.gz FFZJKZHIDXXPDU-HIORRCEOSA-N 1 0 196.250 -0.325 20 0 ABADRO C[C@H]([NH3+])CNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 1340281219 1170425341 /nfs/dbraw/zinc/42/53/41/1170425341.db2.gz FFZJKZHIDXXPDU-UXXCCHNYSA-N 1 0 196.250 -0.325 20 0 ABADRO CC1(C)[C@@H](NC(=O)CON)C[C@H]1[NH3+] 1340365549 1170425356 /nfs/dbraw/zinc/42/53/56/1170425356.db2.gz RLJNCIMLQTXQPW-RITPCOANSA-N 1 0 187.243 -0.881 20 0 ABADRO C[C@H]1C[C@@H](C)N(C(=O)CNCC[NH3+])C1 1340092549 1170425460 /nfs/dbraw/zinc/42/54/60/1170425460.db2.gz CWNCKANBQKDLGV-DTWKUNHWSA-N 1 0 199.298 -0.208 20 0 ABADRO C[C@H]1C[C@@H](NC(=O)CON)CC[NH2+]1 1340281760 1170425465 /nfs/dbraw/zinc/42/54/65/1170425465.db2.gz IGPVXMLDNHUFOX-BQBZGAKWSA-N 1 0 187.243 -0.867 20 0 ABADRO CN(CC[NH3+])C(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 1340332671 1170425551 /nfs/dbraw/zinc/42/55/51/1170425551.db2.gz FTLVHKQIXVOVON-CNUIFLNQSA-N 1 0 196.250 -0.371 20 0 ABADRO CC(C)[C@@H](CNC(=O)[C@@H](C)[NH3+])ON 1340364787 1170425567 /nfs/dbraw/zinc/42/55/67/1170425567.db2.gz VTSBFMRYRDYWRS-RNFRBKRXSA-N 1 0 189.259 -0.635 20 0 ABADRO C[C@@H](CC[NH3+])NC(=O)CCC(N)=O 1340261559 1170425592 /nfs/dbraw/zinc/42/55/92/1170425592.db2.gz JFHVUTNATYBYGC-LURJTMIESA-N 1 0 187.243 -0.895 20 0 ABADRO CSC[C@@H](C)NC(=O)[C@H]([NH3+])CO 1340093282 1170425610 /nfs/dbraw/zinc/42/56/10/1170425610.db2.gz KQBYUCRRHSIHBT-PHDIDXHHSA-N 1 0 192.284 -0.826 20 0 ABADRO C[C@H]1C[C@@H](C)CN1C(=O)CNCC[NH3+] 1340092548 1170425689 /nfs/dbraw/zinc/42/56/89/1170425689.db2.gz CWNCKANBQKDLGV-BDAKNGLRSA-N 1 0 199.298 -0.208 20 0 ABADRO CN(CC[NH3+])C(=O)[C@H]1C[C@H]1F 1340333646 1170425789 /nfs/dbraw/zinc/42/57/89/1170425789.db2.gz MBTPORHNLPWBCU-NTSWFWBYSA-N 1 0 160.192 -0.239 20 0 ABADRO CS[C@@H](C)CNC(=O)[C@H]([NH3+])CO 1340264151 1170425814 /nfs/dbraw/zinc/42/58/14/1170425814.db2.gz AQMZRGSGGLODTD-NTSWFWBYSA-N 1 0 192.284 -0.826 20 0 ABADRO CN(CC[NH3+])C(=O)[C@@H]1C[C@@H]1F 1340333654 1170425902 /nfs/dbraw/zinc/42/59/02/1170425902.db2.gz MBTPORHNLPWBCU-RITPCOANSA-N 1 0 160.192 -0.239 20 0 ABADRO CCCN(C(=O)[C@H]([NH3+])CO)C1CC1 1340281429 1170425906 /nfs/dbraw/zinc/42/59/06/1170425906.db2.gz GCAYBNNWMMKXJR-MRVPVSSYSA-N 1 0 186.255 -0.293 20 0 ABADRO C[C@@H]1C[C@@H](NC(=O)CON)CC[NH2+]1 1340281765 1170425969 /nfs/dbraw/zinc/42/59/69/1170425969.db2.gz IGPVXMLDNHUFOX-RQJHMYQMSA-N 1 0 187.243 -0.867 20 0 ABADRO CCN(C(=O)[C@H]([NH3+])CO)C1CCC1 1340094607 1170425988 /nfs/dbraw/zinc/42/59/88/1170425988.db2.gz RYBVBADBALNCBI-MRVPVSSYSA-N 1 0 186.255 -0.293 20 0 ABADRO CN(C(=O)C[C@H](O)C[NH3+])c1cn[nH]c1 1340241843 1170426121 /nfs/dbraw/zinc/42/61/21/1170426121.db2.gz QUKWOLGQVXFQRJ-ZETCQYMHSA-N 1 0 198.226 -0.918 20 0 ABADRO CC1(CCNC(=O)CNCC[NH3+])CC1 1340322408 1170426134 /nfs/dbraw/zinc/42/61/34/1170426134.db2.gz UGKWFIASRPNMQT-UHFFFAOYSA-N 1 0 199.298 -0.159 20 0 ABADRO CC1(C)[C@@H]([NH3+])C[C@H]1NC(=O)CON 1340365547 1170426169 /nfs/dbraw/zinc/42/61/69/1170426169.db2.gz RLJNCIMLQTXQPW-NTSWFWBYSA-N 1 0 187.243 -0.881 20 0 ABADRO CSC[C@H](C)NC(=O)[C@H]([NH3+])CO 1340093281 1170426211 /nfs/dbraw/zinc/42/62/11/1170426211.db2.gz KQBYUCRRHSIHBT-NTSWFWBYSA-N 1 0 192.284 -0.826 20 0 ABADRO CS[C@H](C)CNC(=O)[C@H]([NH3+])CO 1340264152 1170426221 /nfs/dbraw/zinc/42/62/21/1170426221.db2.gz AQMZRGSGGLODTD-PHDIDXHHSA-N 1 0 192.284 -0.826 20 0 ABADRO CN(CC[NH3+])C(=O)[C@@H]1C[C@H]1F 1340333653 1170426241 /nfs/dbraw/zinc/42/62/41/1170426241.db2.gz MBTPORHNLPWBCU-PHDIDXHHSA-N 1 0 160.192 -0.239 20 0 ABADRO [NH3+][C@H]1CCN(C(=O)Cc2ncc[nH]2)C1 1340119280 1170426270 /nfs/dbraw/zinc/42/62/70/1170426270.db2.gz PTMJKRWUMCGTOR-ZETCQYMHSA-N 1 0 194.238 -0.488 20 0 ABADRO Cc1nnc(CC(=O)N[C@@H](C)C[NH3+])[nH]1 1340147747 1170426434 /nfs/dbraw/zinc/42/64/34/1170426434.db2.gz OASCUOSXAQDZGW-YFKPBYRVSA-N 1 0 197.242 -0.881 20 0 ABADRO CC1(C)[C@@H]([NH3+])C[C@@H]1NC(=O)CON 1340365550 1170426551 /nfs/dbraw/zinc/42/65/51/1170426551.db2.gz RLJNCIMLQTXQPW-WDSKDSINSA-N 1 0 187.243 -0.881 20 0 ABADRO CN(CC[NH3+])C(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 1340332672 1170426571 /nfs/dbraw/zinc/42/65/71/1170426571.db2.gz FTLVHKQIXVOVON-FTLITQJKSA-N 1 0 196.250 -0.371 20 0 ABADRO CONC(=O)C[C@@]1(O)CCC[NH2+]C1 1340129977 1170426646 /nfs/dbraw/zinc/42/66/46/1170426646.db2.gz WXLXATMDUZMWSW-QMMMGPOBSA-N 1 0 188.227 -0.831 20 0 ABADRO CN(CC[NH3+])C(=O)[C@H]1C[C@@H]1F 1340333656 1170426690 /nfs/dbraw/zinc/42/66/90/1170426690.db2.gz MBTPORHNLPWBCU-WDSKDSINSA-N 1 0 160.192 -0.239 20 0 ABADRO CCN(CC1CC1)C(=O)CNCC[NH3+] 1340705062 1170427076 /nfs/dbraw/zinc/42/70/76/1170427076.db2.gz ZPGUKENFQYQARY-UHFFFAOYSA-N 1 0 199.298 -0.207 20 0 ABADRO [NH3+]CCNCC(=O)N1CC[C@@H]2C[C@@H]2C1 1340646943 1170427190 /nfs/dbraw/zinc/42/71/90/1170427190.db2.gz XOLOKQHQAHOEFX-RKDXNWHRSA-N 1 0 197.282 -0.597 20 0 ABADRO C[C@H]([NH3+])CCNC(=O)CCC(N)=O 1340675940 1170427414 /nfs/dbraw/zinc/42/74/14/1170427414.db2.gz GRLOSYGRABGBBB-LURJTMIESA-N 1 0 187.243 -0.895 20 0 ABADRO C[C@H](C1CC1)N(C)C(=O)CNCC[NH3+] 1340622238 1170427551 /nfs/dbraw/zinc/42/75/51/1170427551.db2.gz OHPXIVKHZCNAED-MRVPVSSYSA-N 1 0 199.298 -0.208 20 0 ABADRO C[C@H]1C[C@H]([NH3+])CCN1C(=O)CON 1340555525 1170427574 /nfs/dbraw/zinc/42/75/74/1170427574.db2.gz GHXBDIWCWCHTGE-NKWVEPMBSA-N 1 0 187.243 -0.785 20 0 ABADRO CSCCNC(=O)CNCC[NH3+] 1340622739 1170427676 /nfs/dbraw/zinc/42/76/76/1170427676.db2.gz WNCGXRVETFJEMJ-UHFFFAOYSA-N 1 0 191.300 -0.986 20 0 ABADRO CCN(C)C(=O)[C@@H]([NH3+])C(C)(C)O 1340664605 1170427649 /nfs/dbraw/zinc/42/76/49/1170427649.db2.gz GREDCTLBKPMTSD-ZCFIWIBFSA-N 1 0 174.244 -0.437 20 0 ABADRO [NH3+]CCNCC(=O)N[C@H]1C=CCC1 1340724110 1170427716 /nfs/dbraw/zinc/42/77/16/1170427716.db2.gz OCLYKYTUDZQZTM-QMMMGPOBSA-N 1 0 183.255 -0.631 20 0 ABADRO CC(C)(O)[C@H]([NH3+])C(=O)NCC(F)F 1340678543 1170427781 /nfs/dbraw/zinc/42/77/81/1170427781.db2.gz MKWBWYLGSQEAHZ-RXMQYKEDSA-N 1 0 196.197 -0.534 20 0 ABADRO [NH3+]C[C@H](O)CNC(=O)C1CC2(CC2)C1 1340642935 1170427832 /nfs/dbraw/zinc/42/78/32/1170427832.db2.gz AWDXNXBXEHFGGT-QMMMGPOBSA-N 1 0 198.266 -0.388 20 0 ABADRO C[C@@H](C1CC1)N(C)C(=O)CNCC[NH3+] 1340622239 1170427846 /nfs/dbraw/zinc/42/78/46/1170427846.db2.gz OHPXIVKHZCNAED-QMMMGPOBSA-N 1 0 199.298 -0.208 20 0 ABADRO CC[C@H](C)N(CC)C(=O)[C@H]([NH3+])CO 1340710907 1170427901 /nfs/dbraw/zinc/42/79/01/1170427901.db2.gz YENMIKKRZQWPPF-JGVFFNPUSA-N 1 0 188.271 -0.047 20 0 ABADRO C[NH2+]C[C@H](C)NC(=O)c1ncc[nH]1 1340661823 1170427907 /nfs/dbraw/zinc/42/79/07/1170427907.db2.gz SSLXKJUIAVAVDZ-LURJTMIESA-N 1 0 182.227 -0.253 20 0 ABADRO C[NH2+]C[C@@H](C)NC(=O)c1ncc[nH]1 1340661838 1170428027 /nfs/dbraw/zinc/42/80/27/1170428027.db2.gz SSLXKJUIAVAVDZ-ZCFIWIBFSA-N 1 0 182.227 -0.253 20 0 ABADRO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)CON 1340555526 1170428339 /nfs/dbraw/zinc/42/83/39/1170428339.db2.gz GHXBDIWCWCHTGE-RNFRBKRXSA-N 1 0 187.243 -0.785 20 0 ABADRO [NH3+]Cc1cc(C(=O)NCCCO)co1 1340454501 1170428346 /nfs/dbraw/zinc/42/83/46/1170428346.db2.gz ZWQNBCUPGIRXKX-UHFFFAOYSA-N 1 0 198.222 -0.150 20 0 ABADRO CC[C@@H](C)N(CC)C(=O)[C@H]([NH3+])CO 1340710906 1170428414 /nfs/dbraw/zinc/42/84/14/1170428414.db2.gz YENMIKKRZQWPPF-HTQZYQBOSA-N 1 0 188.271 -0.047 20 0 ABADRO C[C@H]1C[C@@H]([NH3+])CCN1C(=O)CON 1340555524 1170428602 /nfs/dbraw/zinc/42/86/02/1170428602.db2.gz GHXBDIWCWCHTGE-BQBZGAKWSA-N 1 0 187.243 -0.785 20 0 ABADRO [NH3+]CCNCC(=O)N1CC[C@H]2C[C@H]2C1 1340646940 1170428633 /nfs/dbraw/zinc/42/86/33/1170428633.db2.gz XOLOKQHQAHOEFX-IUCAKERBSA-N 1 0 197.282 -0.597 20 0 ABADRO [NH3+]CCNCC(=O)NCCC1CCC1 1340509396 1170428662 /nfs/dbraw/zinc/42/86/62/1170428662.db2.gz XRTSXTZBOGDFJS-UHFFFAOYSA-N 1 0 199.298 -0.159 20 0 ABADRO [NH3+][C@H](CO)C(=O)NCC1=CCCC1 1340661813 1170428769 /nfs/dbraw/zinc/42/87/69/1170428769.db2.gz SVJZWTGOISEHLZ-MRVPVSSYSA-N 1 0 184.239 -0.468 20 0 ABADRO [NH3+]C[C@@H](O)CNC(=O)C1CC2(CC2)C1 1340642934 1170428777 /nfs/dbraw/zinc/42/87/77/1170428777.db2.gz AWDXNXBXEHFGGT-MRVPVSSYSA-N 1 0 198.266 -0.388 20 0 ABADRO CN(C(=O)CNCC[NH3+])C(C)(C)C 1340653409 1170428792 /nfs/dbraw/zinc/42/87/92/1170428792.db2.gz UBAURZXWOBKFPC-UHFFFAOYSA-N 1 0 187.287 -0.208 20 0 ABADRO [NH3+]CCNCC(=O)NCC1CC=CC1 1340692373 1170428809 /nfs/dbraw/zinc/42/88/09/1170428809.db2.gz XZEIXCVTIHHPIF-UHFFFAOYSA-N 1 0 197.282 -0.383 20 0 ABADRO [NH3+]CCNCC(=O)N[C@@H]1C=CCC1 1340724104 1170428842 /nfs/dbraw/zinc/42/88/42/1170428842.db2.gz OCLYKYTUDZQZTM-MRVPVSSYSA-N 1 0 183.255 -0.631 20 0 ABADRO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)CON 1340555528 1170429073 /nfs/dbraw/zinc/42/90/73/1170429073.db2.gz GHXBDIWCWCHTGE-RQJHMYQMSA-N 1 0 187.243 -0.785 20 0 ABADRO [NH3+][C@H](CO)C(=O)NCCC1CC1 1340712707 1170429092 /nfs/dbraw/zinc/42/90/92/1170429092.db2.gz QFNRVMPYVLGXQM-SSDOTTSWSA-N 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1170720082 /nfs/dbraw/zinc/72/00/82/1170720082.db2.gz PHYQLJANNFXLQQ-UHFFFAOYSA-N 1 0 186.255 -0.421 20 0 ABADRO CCN1CC[C@@H]1C(=O)N(C)[C@H](C)C[NH3+] 1577767485 1170720091 /nfs/dbraw/zinc/72/00/91/1170720091.db2.gz MAKPWDQWPYOYJE-RKDXNWHRSA-N 1 0 199.298 -0.114 20 0 ABADRO CCN1CC[C@H]1C(=O)NC1C[NH2+]C1 1577766945 1170720105 /nfs/dbraw/zinc/72/01/05/1170720105.db2.gz DRALESYKFWKKDY-QMMMGPOBSA-N 1 0 183.255 -0.831 20 0 ABADRO CC[NH2+]CC(=O)N1CC[C@H](O)[C@@H]1C 1577830418 1170720187 /nfs/dbraw/zinc/72/01/87/1170720187.db2.gz RQFWZNRAFDPOAI-YUMQZZPRSA-N 1 0 186.255 -0.422 20 0 ABADRO CCNC(=O)C1(C2(O)C[NH2+]C2)CCC1 1577784827 1170720209 /nfs/dbraw/zinc/72/02/09/1170720209.db2.gz FYATYMGJHNQLEP-UHFFFAOYSA-N 1 0 198.266 -0.373 20 0 ABADRO CCN1CC[C@H]1C(=O)NC1(C)C[NH2+]C1 1577767008 1170720233 /nfs/dbraw/zinc/72/02/33/1170720233.db2.gz GBNPTWHXFPGRAC-QMMMGPOBSA-N 1 0 197.282 -0.441 20 0 ABADRO CCN1CC[C@H]1C(=O)NC[C@H]1CC[NH2+]1 1577766919 1170720245 /nfs/dbraw/zinc/72/02/45/1170720245.db2.gz 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195.270 -0.123 20 0 ABADRO CN(CC1(C)COC1)C(=O)[C@H]1C[C@H]1[NH3+] 1578444879 1170726886 /nfs/dbraw/zinc/72/68/86/1170726886.db2.gz ALVUERIONSIDHX-JGVFFNPUSA-N 1 0 198.266 -0.172 20 0 ABADRO CCN1CC[C@H]1C(=O)N(C)C[C@H](C)[NH3+] 1577767242 1170720515 /nfs/dbraw/zinc/72/05/15/1170720515.db2.gz IKIDDEKZVZIZQH-IUCAKERBSA-N 1 0 199.298 -0.114 20 0 ABADRO CCN1CC[C@@H]1C(=O)N1CC[C@@H]([NH3+])C1 1577767879 1170720562 /nfs/dbraw/zinc/72/05/62/1170720562.db2.gz RDGRZGSRGWADFU-RKDXNWHRSA-N 1 0 197.282 -0.360 20 0 ABADRO CC[NH2+]CCNC(=O)[C@@H]1CCN1CC 1577846072 1170720586 /nfs/dbraw/zinc/72/05/86/1170720586.db2.gz RTCXLZZZSJKIIL-VIFPVBQESA-N 1 0 199.298 -0.194 20 0 ABADRO CCN1CC[C@H]1C(=O)N1CC[C@H]([NH3+])C1 1577767878 1170720652 /nfs/dbraw/zinc/72/06/52/1170720652.db2.gz RDGRZGSRGWADFU-IUCAKERBSA-N 1 0 197.282 -0.360 20 0 ABADRO CCOc1n[nH]c(NC(=O)[C@@H](C)[NH3+])n1 1578203673 1170720685 /nfs/dbraw/zinc/72/06/85/1170720685.db2.gz AETUVQYFKRKBQV-SCSAIBSYSA-N 1 0 199.214 -0.511 20 0 ABADRO 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1578481064 1170725593 /nfs/dbraw/zinc/72/55/93/1170725593.db2.gz LMCPPSDOCAABNN-UHFFFAOYSA-N 1 0 198.226 -0.581 20 0 ABADRO CNC(=O)[C@]1(C)C[C@@H]([NH3+])CCO1 1578545463 1170725601 /nfs/dbraw/zinc/72/56/01/1170725601.db2.gz CWUWZFTZDAFTAD-XPUUQOCRSA-N 1 0 172.228 -0.371 20 0 ABADRO CN(C[C@@H]1CCOC1)C(=O)[C@H]1C[C@H]1[NH3+] 1578459479 1170725622 /nfs/dbraw/zinc/72/56/22/1170725622.db2.gz SOOYPMHPQWBEOH-XHNCKOQMSA-N 1 0 198.266 -0.172 20 0 ABADRO CN(CC[NH3+])C(=O)c1ccc(O)cn1 1578471058 1170725668 /nfs/dbraw/zinc/72/56/68/1170725668.db2.gz PVKLOJXWXSIZEV-UHFFFAOYSA-N 1 0 195.222 -0.182 20 0 ABADRO C[NH2+]C1CC(C(=O)N[C@@H]2CC[C@H]2O)C1 1578595264 1170725692 /nfs/dbraw/zinc/72/56/92/1170725692.db2.gz PDCGAIPOAPEOPE-GEPGNKONSA-N 1 0 198.266 -0.376 20 0 ABADRO CN(CC[NH3+])C(=O)CCc1nnc[nH]1 1578469986 1170725703 /nfs/dbraw/zinc/72/57/03/1170725703.db2.gz LTKKPLLTGLDHMP-UHFFFAOYSA-N 1 0 197.242 -0.846 20 0 ABADRO CN(CC[NH3+])C[C@@]1(O)CCCOC1 1578470928 1170725847 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CC[C@@H](CCO)CNC(=O)[C@H](C)[NH3+] 87369798 486895497 /nfs/dbraw/zinc/89/54/97/486895497.db2.gz XNOPYWONOKEGKI-YUMQZZPRSA-N 1 0 188.271 -0.142 20 0 ABADRO CC[C@H](CCO)CNC(=O)CC[NH3+] 87370272 486895517 /nfs/dbraw/zinc/89/55/17/486895517.db2.gz ATKYIMBSCIMGMA-MRVPVSSYSA-N 1 0 188.271 -0.140 20 0 ABADRO COCCCC(=O)N[C@H]1CC[NH2+]C1 87420978 486895527 /nfs/dbraw/zinc/89/55/27/486895527.db2.gz MMORYPPWLWHJHE-QMMMGPOBSA-N 1 0 186.255 -0.109 20 0 ABADRO CC[C@@H](CCO)CNC(=O)CC[NH3+] 87370270 486895574 /nfs/dbraw/zinc/89/55/74/486895574.db2.gz ATKYIMBSCIMGMA-QMMMGPOBSA-N 1 0 188.271 -0.140 20 0 ABADRO CC[C@H](CCO)CNC(=O)[C@@H](C)[NH3+] 87369794 486895600 /nfs/dbraw/zinc/89/56/00/486895600.db2.gz XNOPYWONOKEGKI-HTQZYQBOSA-N 1 0 188.271 -0.142 20 0 ABADRO COCCCC(=O)N[C@@H]1CC[NH2+]C1 87420976 486895623 /nfs/dbraw/zinc/89/56/23/486895623.db2.gz MMORYPPWLWHJHE-MRVPVSSYSA-N 1 0 186.255 -0.109 20 0 ABADRO COCCCC(=O)N1CC[NH2+]CC1 87420239 486895633 /nfs/dbraw/zinc/89/56/33/486895633.db2.gz 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/nfs/dbraw/zinc/89/63/92/486896392.db2.gz PGODLYUWKUHWHG-SSDOTTSWSA-N 1 0 174.244 -0.124 20 0 ABADRO C[NH2+]CCNC(=O)C[C@@H](C)COC 87437011 486896480 /nfs/dbraw/zinc/89/64/80/486896480.db2.gz SORUIRAETLKIPJ-MRVPVSSYSA-N 1 0 188.271 -0.005 20 0 ABADRO C[NH2+]CCNC(=O)C[C@H](C)COC 87437009 486896523 /nfs/dbraw/zinc/89/65/23/486896523.db2.gz SORUIRAETLKIPJ-QMMMGPOBSA-N 1 0 188.271 -0.005 20 0 ABADRO COCCCC(=O)NC[C@@H](C)[NH3+] 87437191 486896569 /nfs/dbraw/zinc/89/65/69/486896569.db2.gz CGBVRLDDIUZKCJ-SSDOTTSWSA-N 1 0 174.244 -0.124 20 0 ABADRO C[NH2+]CCNC(=O)CCCOC 87437012 486896588 /nfs/dbraw/zinc/89/65/88/486896588.db2.gz PWPXBXSWTSGBGL-UHFFFAOYSA-N 1 0 174.244 -0.251 20 0 ABADRO C[NH2+]CCCN(C)Cc1ncnn1C 87472579 486896675 /nfs/dbraw/zinc/89/66/75/486896675.db2.gz PJXXGTGNDPYCHQ-UHFFFAOYSA-N 1 0 197.286 -0.144 20 0 ABADRO COCCCC(=O)NC[C@H](C)[NH3+] 87437189 486896678 /nfs/dbraw/zinc/89/66/78/486896678.db2.gz CGBVRLDDIUZKCJ-ZETCQYMHSA-N 1 0 174.244 -0.124 20 0 ABADRO 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