smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCC(C(CO)CO)CC1 203080617 582484984 /nfs/dbraw/zinc/48/49/84/582484984.db2.gz JPPCXZKWENCWBB-UHFFFAOYSA-N 0 3 173.256 -0.071 20 0 ABADHN CN1C[C@@H](N[C@H]2CCCOC2)CC1=O 306242913 582485440 /nfs/dbraw/zinc/48/54/40/582485440.db2.gz AYGFPZXDNGNLSK-IUCAKERBSA-N 0 3 198.266 -0.014 20 0 ABADHN CN1C[C@@H](N[C@@H]2CCCOC2)CC1=O 306242911 582485511 /nfs/dbraw/zinc/48/55/11/582485511.db2.gz AYGFPZXDNGNLSK-BDAKNGLRSA-N 0 3 198.266 -0.014 20 0 ABADHN C[C@@H](CN(C)C)NC(=O)[C@@H](C)O 393316413 582491974 /nfs/dbraw/zinc/49/19/74/582491974.db2.gz RZOIKDCDXRCVQT-NKWVEPMBSA-N 0 3 174.244 -0.567 20 0 ABADHN CCCN(CC(=O)NC)C[C@H](C)O 393711889 582494239 /nfs/dbraw/zinc/49/42/39/582494239.db2.gz PYHNVCPOIJHWOT-QMMMGPOBSA-N 0 3 188.271 -0.175 20 0 ABADHN CCCN(CC(=O)NC)C[C@@H](C)O 393711888 582494158 /nfs/dbraw/zinc/49/41/58/582494158.db2.gz PYHNVCPOIJHWOT-MRVPVSSYSA-N 0 3 188.271 -0.175 20 0 ABADHN CCO[C@@H]1CCCN(C(=O)CN)C1 42424823 582502103 /nfs/dbraw/zinc/50/21/03/582502103.db2.gz SURLMMLHGXBEIM-MRVPVSSYSA-N 0 3 186.255 -0.027 20 0 ABADHN CC(=O)OC[C@H](C)NCCO 893323299 582502391 /nfs/dbraw/zinc/50/23/91/582502391.db2.gz AIKBTLVVCLVVKR-LURJTMIESA-N 0 3 161.201 -0.480 20 0 ABADHN CC(=O)OC[C@@H](C)NCCO 893323300 582502410 /nfs/dbraw/zinc/50/24/10/582502410.db2.gz AIKBTLVVCLVVKR-ZCFIWIBFSA-N 0 3 161.201 -0.480 20 0 ABADHN C[C@H](O)C(=O)NCCN1CCCC1 147043439 582505572 /nfs/dbraw/zinc/50/55/72/582505572.db2.gz XJUVXMWLYGOJBQ-QMMMGPOBSA-N 0 3 186.255 -0.421 20 0 ABADHN C[C@H](N)C(=O)NCC1CC1 19424372 582507237 /nfs/dbraw/zinc/50/72/37/582507237.db2.gz SXLJFJUEONSZKC-YFKPBYRVSA-N 0 3 142.202 -0.140 20 0 ABADHN CC(=O)OC[C@@H](C)N[C@H](C)C(N)=O 894066271 582510039 /nfs/dbraw/zinc/51/00/39/582510039.db2.gz ITXMGXCAOJKZDC-PHDIDXHHSA-N 0 3 188.227 -0.599 20 0 ABADHN CC(=O)OC[C@H](C)N[C@H](C)C(N)=O 894066269 582510100 /nfs/dbraw/zinc/51/01/00/582510100.db2.gz ITXMGXCAOJKZDC-NTSWFWBYSA-N 0 3 188.227 -0.599 20 0 ABADHN O=C1CN(C[C@@H]2CCOC2)CCCN1 726792380 582511813 /nfs/dbraw/zinc/51/18/13/582511813.db2.gz UQQSEDCFWNWDMG-VIFPVBQESA-N 0 3 198.266 -0.155 20 0 ABADHN O=C1CN(C[C@H]2CCOC2)CCCN1 726792379 582512023 /nfs/dbraw/zinc/51/20/23/582512023.db2.gz UQQSEDCFWNWDMG-SECBINFHSA-N 0 3 198.266 -0.155 20 0 ABADHN Cn1cc(CNC[C@@H]2COCO2)cn1 894868535 582520540 /nfs/dbraw/zinc/52/05/40/582520540.db2.gz HEMGEXLYKCNFRV-SECBINFHSA-N 0 3 197.238 -0.117 20 0 ABADHN CC[C@@H](N[C@H](C)CCO)C(=O)NC 894789634 582517980 /nfs/dbraw/zinc/51/79/80/582517980.db2.gz JFBUJTCRYAMWCO-HTQZYQBOSA-N 0 3 188.271 -0.129 20 0 ABADHN CC[C@@H](N[C@@H](C)CCO)C(=O)NC 894789654 582518366 /nfs/dbraw/zinc/51/83/66/582518366.db2.gz JFBUJTCRYAMWCO-JGVFFNPUSA-N 0 3 188.271 -0.129 20 0 ABADHN CC[C@H](N[C@H](C)CCO)C(=O)NC 894789655 582518511 /nfs/dbraw/zinc/51/85/11/582518511.db2.gz JFBUJTCRYAMWCO-SFYZADRCSA-N 0 3 188.271 -0.129 20 0 ABADHN CC[C@H](N[C@@H](C)CCO)C(=O)NC 894789658 582518682 /nfs/dbraw/zinc/51/86/82/582518682.db2.gz JFBUJTCRYAMWCO-YUMQZZPRSA-N 0 3 188.271 -0.129 20 0 ABADHN CC[C@@H]([NH3+])C(=O)N1CCNCC1(C)C 306321460 582519744 /nfs/dbraw/zinc/51/97/44/582519744.db2.gz BYQGMFPEBVIMOJ-MRVPVSSYSA-N 0 3 199.298 -0.066 20 0 ABADHN CC[C@@H](N)C(=O)N1CCNCC1(C)C 306321460 582519747 /nfs/dbraw/zinc/51/97/47/582519747.db2.gz BYQGMFPEBVIMOJ-MRVPVSSYSA-N 0 3 199.298 -0.066 20 0 ABADHN Cn1nccc1CNC[C@H]1COCO1 894871134 582520339 /nfs/dbraw/zinc/52/03/39/582520339.db2.gz QLDCKVCVMZXHNE-VIFPVBQESA-N 0 3 197.238 -0.117 20 0 ABADHN Cn1cncc1CNC[C@H]1COCO1 894874283 582520448 /nfs/dbraw/zinc/52/04/48/582520448.db2.gz WPHKCBKNIPWYTG-VIFPVBQESA-N 0 3 197.238 -0.117 20 0 ABADHN Cn1cc(CNC[C@H]2COCO2)cn1 894868539 582520458 /nfs/dbraw/zinc/52/04/58/582520458.db2.gz HEMGEXLYKCNFRV-VIFPVBQESA-N 0 3 197.238 -0.117 20 0 ABADHN Cn1nccc1CNC[C@@H]1COCO1 894871132 582520532 /nfs/dbraw/zinc/52/05/32/582520532.db2.gz QLDCKVCVMZXHNE-SECBINFHSA-N 0 3 197.238 -0.117 20 0 ABADHN Cn1cncc1CNC[C@@H]1COCO1 894874281 582520613 /nfs/dbraw/zinc/52/06/13/582520613.db2.gz WPHKCBKNIPWYTG-SECBINFHSA-N 0 3 197.238 -0.117 20 0 ABADHN CON(C)C(=O)CN[C@H](C)CCO 894988746 582521867 /nfs/dbraw/zinc/52/18/67/582521867.db2.gz KVOUXCFXWHHJAJ-SSDOTTSWSA-N 0 3 190.243 -0.633 20 0 ABADHN CON(C)C(=O)CN[C@@H](C)CCO 894988747 582522168 /nfs/dbraw/zinc/52/21/68/582522168.db2.gz KVOUXCFXWHHJAJ-ZETCQYMHSA-N 0 3 190.243 -0.633 20 0 ABADHN CC1(C)CNC(=O)[C@@H]1N[C@H]1CCOC1 895315458 582527050 /nfs/dbraw/zinc/52/70/50/582527050.db2.gz HHVVOALPZUWRIA-YUMQZZPRSA-N 0 3 198.266 -0.111 20 0 ABADHN CC1(C)CNC(=O)[C@H]1N[C@@H]1CCOC1 895315455 582527095 /nfs/dbraw/zinc/52/70/95/582527095.db2.gz HHVVOALPZUWRIA-HTQZYQBOSA-N 0 3 198.266 -0.111 20 0 ABADHN CC1(C)CNC(=O)[C@H]1N[C@H]1CCOC1 895315456 582527105 /nfs/dbraw/zinc/52/71/05/582527105.db2.gz HHVVOALPZUWRIA-JGVFFNPUSA-N 0 3 198.266 -0.111 20 0 ABADHN CC1(C)CNC(=O)[C@@H]1N[C@@H]1CCOC1 895315457 582527170 /nfs/dbraw/zinc/52/71/70/582527170.db2.gz HHVVOALPZUWRIA-SFYZADRCSA-N 0 3 198.266 -0.111 20 0 ABADHN C[C@@H]1C[C@H](NC(=O)CO)CN1C1CC1 896275664 582531922 /nfs/dbraw/zinc/53/19/22/582531922.db2.gz CJMXOVDRCPPGSD-SFYZADRCSA-N 0 3 198.266 -0.280 20 0 ABADHN C[C@@H]1C[C@@H](NC(=O)CO)CN1C1CC1 896275662 582532378 /nfs/dbraw/zinc/53/23/78/582532378.db2.gz CJMXOVDRCPPGSD-HTQZYQBOSA-N 0 3 198.266 -0.280 20 0 ABADHN C[C@H]1C[C@@H](NC(=O)CO)CN1C1CC1 896275663 582532508 /nfs/dbraw/zinc/53/25/08/582532508.db2.gz CJMXOVDRCPPGSD-JGVFFNPUSA-N 0 3 198.266 -0.280 20 0 ABADHN C[C@H]1C[C@H](NC(=O)CO)CN1C1CC1 896275666 582532757 /nfs/dbraw/zinc/53/27/57/582532757.db2.gz CJMXOVDRCPPGSD-YUMQZZPRSA-N 0 3 198.266 -0.280 20 0 ABADHN NC(=O)CC1(N)CSC1 145996508 582539425 /nfs/dbraw/zinc/53/94/25/582539425.db2.gz RDNVJVWZRVTUII-UHFFFAOYSA-N 0 3 146.215 -0.694 20 0 ABADHN O=c1ccnc([C@@H]2CC[NH2+]C2)[n-]1 212212840 582547875 /nfs/dbraw/zinc/54/78/75/582547875.db2.gz FXWBKNAHDBMFOD-ZCFIWIBFSA-N 0 3 165.196 -0.153 20 0 ABADHN CCN(CC)CC(=O)N1CC(O)C1 379371346 582553230 /nfs/dbraw/zinc/55/32/30/582553230.db2.gz HSPOSTPBOMCLNA-UHFFFAOYSA-N 0 3 186.255 -0.469 20 0 ABADHN CN(C)C1(CNC(=O)CO)CCC1 379370666 582553252 /nfs/dbraw/zinc/55/32/52/582553252.db2.gz GOCALGTVPURNCB-UHFFFAOYSA-N 0 3 186.255 -0.421 20 0 ABADHN CC(C)OC[C@H](CO)N(C)CCO 379391514 582553918 /nfs/dbraw/zinc/55/39/18/582553918.db2.gz PUFLGRBEDDWULO-VIFPVBQESA-N 0 3 191.271 -0.304 20 0 ABADHN CC(C)OC[C@@H](CO)N(C)CCO 379391513 582554250 /nfs/dbraw/zinc/55/42/50/582554250.db2.gz PUFLGRBEDDWULO-SECBINFHSA-N 0 3 191.271 -0.304 20 0 ABADHN CN(CCO)CCNC(=O)C1CC1 899726823 582563969 /nfs/dbraw/zinc/56/39/69/582563969.db2.gz WPVIMBMMBRPUQE-UHFFFAOYSA-N 0 3 186.255 -0.563 20 0 ABADHN COCc1cn(CCN(C)C)nn1 899688135 582562845 /nfs/dbraw/zinc/56/28/45/582562845.db2.gz GEQPJMUGHWDQMX-UHFFFAOYSA-N 0 3 184.243 -0.014 20 0 ABADHN CCC(=O)NCCN(C)CCO 899726514 582563487 /nfs/dbraw/zinc/56/34/87/582563487.db2.gz OVWXWZIYLGQZCL-UHFFFAOYSA-N 0 3 174.244 -0.563 20 0 ABADHN CN(CCO)CCNC(=O)C(F)F 899737663 582563549 /nfs/dbraw/zinc/56/35/49/582563549.db2.gz NYUZZJKXVBULSM-UHFFFAOYSA-N 0 3 196.197 -0.708 20 0 ABADHN CCCC(=O)NCCN(C)CCO 899726350 582563604 /nfs/dbraw/zinc/56/36/04/582563604.db2.gz LWPQFJSVVWVSQP-UHFFFAOYSA-N 0 3 188.271 -0.173 20 0 ABADHN CCC[C@@H](O)CNC(=O)CN 157620493 582564332 /nfs/dbraw/zinc/56/43/32/582564332.db2.gz KDKLIPZHRQKTPU-ZCFIWIBFSA-N 0 3 160.217 -0.778 20 0 ABADHN CCC[C@H](O)CNC(=O)[C@H](C)N 157619449 582564386 /nfs/dbraw/zinc/56/43/86/582564386.db2.gz QTBUXDDEGAGHPO-BQBZGAKWSA-N 0 3 174.244 -0.389 20 0 ABADHN CCC[C@@H](O)CNC(=O)[C@@H](C)N 157621953 582565799 /nfs/dbraw/zinc/56/57/99/582565799.db2.gz QTBUXDDEGAGHPO-RNFRBKRXSA-N 0 3 174.244 -0.389 20 0 ABADHN CN(C)CCn1nccc1C(N)=O 899943194 582568140 /nfs/dbraw/zinc/56/81/40/582568140.db2.gz NOKURYKBHAGTOC-UHFFFAOYSA-N 0 3 182.227 -0.456 20 0 ABADHN CNC(=O)c1ccnn1CCN(C)C 900100762 582568733 /nfs/dbraw/zinc/56/87/33/582568733.db2.gz KIZXICUZHMWDPL-UHFFFAOYSA-N 0 3 196.254 -0.196 20 0 ABADHN CCC[C@H](O)CNC(=O)C1(N)CC1 158152808 582575239 /nfs/dbraw/zinc/57/52/39/582575239.db2.gz KRIYHZAMJNXEJM-ZETCQYMHSA-N 0 3 186.255 -0.245 20 0 ABADHN CN(C)CCNC(=O)[C@@H]1CCOC1 169942890 582588216 /nfs/dbraw/zinc/58/82/16/582588216.db2.gz PPVMPSWTYOSHJA-MRVPVSSYSA-N 0 3 186.255 -0.299 20 0 ABADHN CN(C)CCNC(=O)[C@H]1CCOC1 169942893 582588318 /nfs/dbraw/zinc/58/83/18/582588318.db2.gz PPVMPSWTYOSHJA-QMMMGPOBSA-N 0 3 186.255 -0.299 20 0 ABADHN Cc1cnn(C)c1CNC[C@H](O)CO 379665651 582592699 /nfs/dbraw/zinc/59/26/99/582592699.db2.gz WLATVRYRFPIJRP-QMMMGPOBSA-N 0 3 199.254 -0.829 20 0 ABADHN Cc1cnn(C)c1CNC[C@@H](O)CO 379665650 582592813 /nfs/dbraw/zinc/59/28/13/582592813.db2.gz WLATVRYRFPIJRP-MRVPVSSYSA-N 0 3 199.254 -0.829 20 0 ABADHN O=C(CCO)NCCN1CCCC1 902781495 582613705 /nfs/dbraw/zinc/61/37/05/582613705.db2.gz WRIVHAPJTYMLIY-UHFFFAOYSA-N 0 3 186.255 -0.419 20 0 ABADHN O=C(CCO)N[C@H]1CCN(C2CC2)C1 902823771 582614652 /nfs/dbraw/zinc/61/46/52/582614652.db2.gz ZAZQINZOMJRHDA-QMMMGPOBSA-N 0 3 198.266 -0.278 20 0 ABADHN CN1CCC[C@@H]1CNC(=O)CCO 902825482 582614732 /nfs/dbraw/zinc/61/47/32/582614732.db2.gz YNIAQLHUEDGNPP-MRVPVSSYSA-N 0 3 186.255 -0.421 20 0 ABADHN O=C(CCO)N[C@@H]1CCN(C2CC2)C1 902823770 582614751 /nfs/dbraw/zinc/61/47/51/582614751.db2.gz ZAZQINZOMJRHDA-MRVPVSSYSA-N 0 3 198.266 -0.278 20 0 ABADHN CN(CCNC(=O)CCO)C1CC1 902827229 582614885 /nfs/dbraw/zinc/61/48/85/582614885.db2.gz SYTQBLIYOGOEJW-UHFFFAOYSA-N 0 3 186.255 -0.421 20 0 ABADHN CN(C)CCN(C)C(=O)CCO 902887410 582616055 /nfs/dbraw/zinc/61/60/55/582616055.db2.gz AAHNYCDDKVBKLL-UHFFFAOYSA-N 0 3 174.244 -0.611 20 0 ABADHN C[C@@H](CNC(=O)CCO)N(C)C 902942051 582616756 /nfs/dbraw/zinc/61/67/56/582616756.db2.gz AKNWHOVTYQCTJJ-ZETCQYMHSA-N 0 3 174.244 -0.565 20 0 ABADHN C[C@@H](CN(C)C)NC(=O)CCO 902936188 582618252 /nfs/dbraw/zinc/61/82/52/582618252.db2.gz LUZGYBWXEOYBOS-ZETCQYMHSA-N 0 3 174.244 -0.565 20 0 ABADHN CN(C)C1(CNC(=O)CCO)CC1 902947752 582618579 /nfs/dbraw/zinc/61/85/79/582618579.db2.gz OYIFFXMVGZDVFC-UHFFFAOYSA-N 0 3 186.255 -0.421 20 0 ABADHN Cn1nccc1CNCCCON 904455948 582638985 /nfs/dbraw/zinc/63/89/85/582638985.db2.gz BVVHGKRRORMPAR-UHFFFAOYSA-N 0 3 184.243 -0.210 20 0 ABADHN NOCCCNCc1cc[nH]n1 904456865 582638993 /nfs/dbraw/zinc/63/89/93/582638993.db2.gz MHEGOBPGHUHYSQ-UHFFFAOYSA-N 0 3 170.216 -0.220 20 0 ABADHN Cn1cc(CNCCCON)cn1 904457908 582638999 /nfs/dbraw/zinc/63/89/99/582638999.db2.gz UTPWYYBDSHUMCA-UHFFFAOYSA-N 0 3 184.243 -0.210 20 0 ABADHN Cn1ccc(CNCCCON)n1 904456451 582639527 /nfs/dbraw/zinc/63/95/27/582639527.db2.gz IRSBQVHFFOYNPQ-UHFFFAOYSA-N 0 3 184.243 -0.210 20 0 ABADHN COCCCN(C)CCNC(N)=O 905155366 582642963 /nfs/dbraw/zinc/64/29/63/582642963.db2.gz BUIHSVNFSIGJBO-UHFFFAOYSA-N 0 3 189.259 -0.377 20 0 ABADHN C[C@H]1CCCN1CCNC(=O)CN 906092556 582654720 /nfs/dbraw/zinc/65/47/20/582654720.db2.gz ROGOTPZEEGBGAX-QMMMGPOBSA-N 0 3 185.271 -0.454 20 0 ABADHN COCC1CN(C[C@@H](C)O)C1 905971227 582653635 /nfs/dbraw/zinc/65/36/35/582653635.db2.gz MPFUDUJMLXETAI-SSDOTTSWSA-N 0 3 159.229 -0.055 20 0 ABADHN COCC1CN(C[C@H](C)O)C1 905971239 582653389 /nfs/dbraw/zinc/65/33/89/582653389.db2.gz MPFUDUJMLXETAI-ZETCQYMHSA-N 0 3 159.229 -0.055 20 0 ABADHN COCC1CN(C[C@@H](O)COC)C1 905971349 582653610 /nfs/dbraw/zinc/65/36/10/582653610.db2.gz NGMUQUJRMCSJRB-SECBINFHSA-N 0 3 189.255 -0.428 20 0 ABADHN C[C@@H]1CCN1CCC(=O)NC(N)=O 905973401 582653621 /nfs/dbraw/zinc/65/36/21/582653621.db2.gz IGOUVIVPLBRWGB-ZCFIWIBFSA-N 0 3 185.227 -0.334 20 0 ABADHN COCC1CN(C[C@H](O)COC)C1 905971353 582653666 /nfs/dbraw/zinc/65/36/66/582653666.db2.gz NGMUQUJRMCSJRB-VIFPVBQESA-N 0 3 189.255 -0.428 20 0 ABADHN C[C@H]1CCN1CCC(=O)NC(N)=O 905973400 582654080 /nfs/dbraw/zinc/65/40/80/582654080.db2.gz IGOUVIVPLBRWGB-LURJTMIESA-N 0 3 185.227 -0.334 20 0 ABADHN CN(C)CCN(C(=O)CN)C1CC1 906090344 582654358 /nfs/dbraw/zinc/65/43/58/582654358.db2.gz ITKYAFPEWARPKN-UHFFFAOYSA-N 0 3 185.271 -0.502 20 0 ABADHN 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186.255 -0.245 20 0 ABADHN CC[C@H](O)CCNC(=O)CNC 158085971 582663242 /nfs/dbraw/zinc/66/32/42/582663242.db2.gz FDCJHKMTLHWHDM-ZETCQYMHSA-N 0 3 174.244 -0.517 20 0 ABADHN CC[C@H](O)CCNC(=O)C1(N)CC1 158080704 582663250 /nfs/dbraw/zinc/66/32/50/582663250.db2.gz KMJBELMPMFSTGC-ZETCQYMHSA-N 0 3 186.255 -0.245 20 0 ABADHN CC[C@@H](O)CCNC(=O)CNC 158086106 582663264 /nfs/dbraw/zinc/66/32/64/582663264.db2.gz FDCJHKMTLHWHDM-SSDOTTSWSA-N 0 3 174.244 -0.517 20 0 ABADHN CCC[C@H](O)CNC(=O)CNC 158157466 582663273 /nfs/dbraw/zinc/66/32/73/582663273.db2.gz HTAOSVGLKAUFKH-ZETCQYMHSA-N 0 3 174.244 -0.517 20 0 ABADHN CC[C@@H](O)CCNC(=O)C1(N)CC1 158080859 582663322 /nfs/dbraw/zinc/66/33/22/582663322.db2.gz KMJBELMPMFSTGC-SSDOTTSWSA-N 0 3 186.255 -0.245 20 0 ABADHN CC(C)(C)OCCNC(CO)CO 158867204 582664459 /nfs/dbraw/zinc/66/44/59/582664459.db2.gz SUJWUMVPRQYCRQ-UHFFFAOYSA-N 0 3 191.271 -0.256 20 0 ABADHN Cn1nncc1CNCC(C)(C)CO 158683293 582696969 /nfs/dbraw/zinc/69/69/69/582696969.db2.gz 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/nfs/dbraw/zinc/58/30/78/168583078.db2.gz JVXOWNHWISPRQR-YFKPBYRVSA-N 0 3 156.189 -0.882 20 0 ABADHN C[C@H](O)[C@H]1CCCCN1CC(N)=O 306690665 168585322 /nfs/dbraw/zinc/58/53/22/168585322.db2.gz PLZDMOVVVNFJSA-JGVFFNPUSA-N 0 3 186.255 -0.293 20 0 ABADHN CNC(=S)N[C@@H]1CCN(C)C1 136166541 343976124 /nfs/dbraw/zinc/97/61/24/343976124.db2.gz RRTBQHACVLGDCR-ZCFIWIBFSA-N 0 3 173.285 -0.216 20 0 ABADHN C[C@H]1CN(C(=O)CN)CC(C)(C)O1 41679762 168629035 /nfs/dbraw/zinc/62/90/35/168629035.db2.gz VHKIIBYHLBNOFU-ZETCQYMHSA-N 0 3 186.255 -0.029 20 0 ABADHN C[C@H]1CN[C@H](C)CN1C(=O)CC(N)=O 306691838 168640999 /nfs/dbraw/zinc/64/09/99/168640999.db2.gz OJZDNTBOOSFRAR-RQJHMYQMSA-N 0 3 199.254 -0.929 20 0 ABADHN C[C@H]1CSC[C@H]1NCC(N)=O 307146989 168647656 /nfs/dbraw/zinc/64/76/56/168647656.db2.gz HKZSIQOBDRPEFT-NTSWFWBYSA-N 0 3 174.269 -0.187 20 0 ABADHN C[C@H]1OCC[C@H]1NCC(=O)N(C)C 96034052 168671791 /nfs/dbraw/zinc/67/17/91/168671791.db2.gz BIFYEXBFDXYSQP-HTQZYQBOSA-N 0 3 186.255 -0.158 20 0 ABADHN Cc1c(CN)cnn1O 95597547 168708413 /nfs/dbraw/zinc/70/84/13/168708413.db2.gz LBQXYBCBPVSOGJ-UHFFFAOYSA-N 0 3 127.147 -0.112 20 0 ABADHN Cc1nccnc1[C@H](O)CN 82842265 168976541 /nfs/dbraw/zinc/97/65/41/168976541.db2.gz CCXJDBBBKHZLLT-ZCFIWIBFSA-N 0 3 153.185 -0.223 20 0 ABADHN Cc1noc(CNC(=O)C(C)(C)N)n1 40924300 169000528 /nfs/dbraw/zinc/00/05/28/169000528.db2.gz ZTUVPMGLGQZEAS-UHFFFAOYSA-N 0 3 198.226 -0.268 20 0 ABADHN Cc1noc(C[C@@H]2CNCCO2)n1 20445329 169000782 /nfs/dbraw/zinc/00/07/82/169000782.db2.gz JDVYEHKOQDRHIV-SSDOTTSWSA-N 0 3 183.211 -0.091 20 0 ABADHN Cc1noc(C[C@H]2CNCCO2)n1 20445333 169001049 /nfs/dbraw/zinc/00/10/49/169001049.db2.gz JDVYEHKOQDRHIV-ZETCQYMHSA-N 0 3 183.211 -0.091 20 0 ABADHN Cn1cc(CNC(=O)C(C)(C)N)cn1 41055084 169037561 /nfs/dbraw/zinc/03/75/61/169037561.db2.gz QXDIAFLJSQFCRT-UHFFFAOYSA-N 0 3 196.254 -0.226 20 0 ABADHN Cn1cc(CNC[C@H]2CCOC2)nn1 54860499 169037863 /nfs/dbraw/zinc/03/78/63/169037863.db2.gz MOCODXPTHFKUFN-MRVPVSSYSA-N 0 3 196.254 -0.059 20 0 ABADHN Cn1cc(CNC(=O)[C@@H]2C[C@@H]2N)cn1 50464620 169038372 /nfs/dbraw/zinc/03/83/72/169038372.db2.gz LDMVMKSKOQCMES-SFYZADRCSA-N 0 3 194.238 -0.617 20 0 ABADHN Cn1cc(CN)c(N)n1 84252890 169038639 /nfs/dbraw/zinc/03/86/39/169038639.db2.gz KJPISRZKUHMHMC-UHFFFAOYSA-N 0 3 126.163 -0.539 20 0 in-vitro ABADHN Cn1cc(CNC[C@@H]2CCOC2)nn1 54860497 169038812 /nfs/dbraw/zinc/03/88/12/169038812.db2.gz MOCODXPTHFKUFN-QMMMGPOBSA-N 0 3 196.254 -0.059 20 0 ABADHN Cn1cc(Cn2cc(CN)nn2)cn1 50224626 169039527 /nfs/dbraw/zinc/03/95/27/169039527.db2.gz QIBOKKASMRMUCE-UHFFFAOYSA-N 0 3 192.226 -0.481 20 0 ABADHN Cn1cc([C@@H](N)CC(N)=O)cn1 20577860 169041407 /nfs/dbraw/zinc/04/14/07/169041407.db2.gz UIXUWLUZWXGSFY-LURJTMIESA-N 0 3 168.200 -0.705 20 0 ABADHN Cn1cc([C@H](N)CC(N)=O)cn1 20577863 169041745 /nfs/dbraw/zinc/04/17/45/169041745.db2.gz UIXUWLUZWXGSFY-ZCFIWIBFSA-N 0 3 168.200 -0.705 20 0 ABADHN Cn1cc([C@@H]2CNCCN2)cn1 95347513 169041884 /nfs/dbraw/zinc/04/18/84/169041884.db2.gz LLWRMGZNTZIBOV-QMMMGPOBSA-N 0 3 166.228 -0.346 20 0 in-vitro ABADHN Cn1cc([C@H]2CNCCN2)cn1 95347514 169043619 /nfs/dbraw/zinc/04/36/19/169043619.db2.gz LLWRMGZNTZIBOV-MRVPVSSYSA-N 0 3 166.228 -0.346 20 0 in-vitro ABADHN Cn1ccc(CN2C[C@H](O)[C@H](O)C2)c1 335346470 169045123 /nfs/dbraw/zinc/04/51/23/169045123.db2.gz BDMBWMDTEQPZGP-AOOOYVTPSA-N 0 3 196.250 -0.438 20 0 ABADHN Cn1ccc(CN2C[C@H](O)[C@@H](O)C2)c1 335346472 169045361 /nfs/dbraw/zinc/04/53/61/169045361.db2.gz BDMBWMDTEQPZGP-UWVGGRQHSA-N 0 3 196.250 -0.438 20 0 ABADHN Cn1ccc(CN2C[C@@H](O)[C@H](O)C2)c1 335346471 169045691 /nfs/dbraw/zinc/04/56/91/169045691.db2.gz BDMBWMDTEQPZGP-NXEZZACHSA-N 0 3 196.250 -0.438 20 0 ABADHN Cn1cccc1CNC(CO)CO 83693042 169049568 /nfs/dbraw/zinc/04/95/68/169049568.db2.gz PHWCQOOZYROXQJ-UHFFFAOYSA-N 0 3 184.239 -0.532 20 0 ABADHN Cn1ccnc(N2CC[C@@H](N)C2)c1=O 61752386 169051466 /nfs/dbraw/zinc/05/14/66/169051466.db2.gz ZMFGUPPXWFIXBS-SSDOTTSWSA-N 0 3 194.238 -0.682 20 0 ABADHN Cn1ccnc(N2CC[C@H](N)C2)c1=O 61752385 169052068 /nfs/dbraw/zinc/05/20/68/169052068.db2.gz ZMFGUPPXWFIXBS-ZETCQYMHSA-N 0 3 194.238 -0.682 20 0 ABADHN Cn1cnc([C@@H](O)CN)c1 82838423 169056349 /nfs/dbraw/zinc/05/63/49/169056349.db2.gz GNVUPCLNRGBKNA-LURJTMIESA-N 0 3 141.174 -0.588 20 0 ABADHN Cn1cnc([C@H](O)CN)c1 82838421 169056656 /nfs/dbraw/zinc/05/66/56/169056656.db2.gz GNVUPCLNRGBKNA-ZCFIWIBFSA-N 0 3 141.174 -0.588 20 0 ABADHN Cn1cncc1[C@@H]1NC(=O)CC[C@@H]1N 85169344 169057467 /nfs/dbraw/zinc/05/74/67/169057467.db2.gz NILKBDIQFMKWLE-IMTBSYHQSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1cncc1[C@H]1NC(=O)CC[C@@H]1N 85169341 169057689 /nfs/dbraw/zinc/05/76/89/169057689.db2.gz NILKBDIQFMKWLE-RCOVLWMOSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1cncc1[C@H]1NC(=O)CC[C@H]1N 85169335 169057987 /nfs/dbraw/zinc/05/79/87/169057987.db2.gz NILKBDIQFMKWLE-MUWHJKNJSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1cncc1[C@@H]1NC(=O)CC[C@H]1N 85169338 169058105 /nfs/dbraw/zinc/05/81/05/169058105.db2.gz NILKBDIQFMKWLE-HZGVNTEJSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1nc(CN)ccc1=O 82447504 169061729 /nfs/dbraw/zinc/06/17/29/169061729.db2.gz WUQXLIJTTFGZMZ-UHFFFAOYSA-N 0 3 139.158 -0.761 20 0 ABADHN Cn1ncc2c1CCO[C@@H]2CN 82162933 169064906 /nfs/dbraw/zinc/06/49/06/169064906.db2.gz ZCRSANYSPATQQP-MRVPVSSYSA-N 0 3 167.212 -0.007 20 0 ABADHN Cn1ncc2c1CCO[C@H]2CN 82162931 169065213 /nfs/dbraw/zinc/06/52/13/169065213.db2.gz ZCRSANYSPATQQP-QMMMGPOBSA-N 0 3 167.212 -0.007 20 0 ABADHN Cn1ncc2cc(CN)c(=O)[nH]c21 82517169 169065541 /nfs/dbraw/zinc/06/55/41/169065541.db2.gz XDNAIWHYIHISMH-UHFFFAOYSA-N 0 3 178.195 -0.280 20 0 ABADHN Cn1nccc1[C@@H]1NC(=O)CC[C@@H]1N 164800761 169068029 /nfs/dbraw/zinc/06/80/29/169068029.db2.gz ILJMTLNANLVYOF-IMTBSYHQSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1nccc1[C@H]1NC(=O)CC[C@H]1N 164800430 169068040 /nfs/dbraw/zinc/06/80/40/169068040.db2.gz ILJMTLNANLVYOF-MUWHJKNJSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1nccc1[C@H]1NC(=O)CC[C@@H]1N 164800646 169068075 /nfs/dbraw/zinc/06/80/75/169068075.db2.gz ILJMTLNANLVYOF-RCOVLWMOSA-N 0 3 194.238 -0.302 20 0 ABADHN Cn1nnc2c(NN)ncnc21 75546620 169069266 /nfs/dbraw/zinc/06/92/66/169069266.db2.gz PJVLLQLTHVMGHX-UHFFFAOYSA-N 0 3 165.160 -0.956 20 0 ABADHN Cn1nnc2c1CNCC2 26057146 169069366 /nfs/dbraw/zinc/06/93/66/169069366.db2.gz ROEVJSDXPACVSR-UHFFFAOYSA-N 0 3 138.174 -0.539 20 0 ABADHN FC(F)[C@H]1CNCCN1 95764003 169074348 /nfs/dbraw/zinc/07/43/48/169074348.db2.gz GNCDPUYXABYJAU-SCSAIBSYSA-N 0 3 136.145 -0.187 20 0 ABADHN FC(F)[C@@H]1CNCCN1 95764002 169074815 /nfs/dbraw/zinc/07/48/15/169074815.db2.gz GNCDPUYXABYJAU-BYPYZUCNSA-N 0 3 136.145 -0.187 20 0 ABADHN NC(=O)CCNC(=O)[C@H]1CCCCN1 37117237 169148651 /nfs/dbraw/zinc/14/86/51/169148651.db2.gz UDGKLNSRGHGHAF-SSDOTTSWSA-N 0 3 199.254 -0.880 20 0 ABADHN NC(=O)CCN[C@@H]1CCCCNC1=O 36747315 169149689 /nfs/dbraw/zinc/14/96/89/169149689.db2.gz PWQMSMPIJYUSAR-SSDOTTSWSA-N 0 3 199.254 -0.880 20 0 ABADHN NC(=O)CCNC(=O)C1(N)CCCC1 37479514 169149894 /nfs/dbraw/zinc/14/98/94/169149894.db2.gz NTQFVSQPDOUTFE-UHFFFAOYSA-N 0 3 199.254 -0.751 20 0 ABADHN NC(=O)CCN[C@H]1CCCCNC1=O 36747316 169149897 /nfs/dbraw/zinc/14/98/97/169149897.db2.gz PWQMSMPIJYUSAR-ZETCQYMHSA-N 0 3 199.254 -0.880 20 0 ABADHN NC(=O)CCNC(=O)[C@@H]1CCCCN1 37117236 169149971 /nfs/dbraw/zinc/14/99/71/169149971.db2.gz UDGKLNSRGHGHAF-ZETCQYMHSA-N 0 3 199.254 -0.880 20 0 ABADHN NC(=O)CNC1(CO)CCCC1 53070052 169151233 /nfs/dbraw/zinc/15/12/33/169151233.db2.gz HBBBROTZCKRZCE-UHFFFAOYSA-N 0 3 172.228 -0.634 20 0 ABADHN NC(=O)CNC(=O)C1(N)CCCCC1 19511673 169151555 /nfs/dbraw/zinc/15/15/55/169151555.db2.gz SLOMXALEYUWFFQ-UHFFFAOYSA-N 0 3 199.254 -0.751 20 0 ABADHN NC(=O)CNC1(CO)CCCCC1 53097455 169151790 /nfs/dbraw/zinc/15/17/90/169151790.db2.gz URKBUZGXKOLHFN-UHFFFAOYSA-N 0 3 186.255 -0.244 20 0 ABADHN NC(=O)C[C@@H](N)c1ccncc1 20577989 169153024 /nfs/dbraw/zinc/15/30/24/169153024.db2.gz XAEYVNIRCJMCJG-SSDOTTSWSA-N 0 3 165.196 -0.043 20 0 ABADHN NC(=O)CN[C@H]1CCCC[C@@H]1O 37691320 169153220 /nfs/dbraw/zinc/15/32/20/169153220.db2.gz KXSQOQOPCBJQSQ-BQBZGAKWSA-N 0 3 172.228 -0.635 20 0 ABADHN NC(=O)C[C@@H](N)c1cccnc1 20577936 169153530 /nfs/dbraw/zinc/15/35/30/169153530.db2.gz LMBINFGAFIHOIR-SSDOTTSWSA-N 0 3 165.196 -0.043 20 0 ABADHN NC(=O)Cn1cc2c(n1)[C@H](N)CCC2 95868192 169154468 /nfs/dbraw/zinc/15/44/68/169154468.db2.gz WPIRZJDMGIVRCA-SSDOTTSWSA-N 0 3 194.238 -0.296 20 0 ABADHN NC(=O)C[C@H](N)c1ccncc1 20577986 169154558 /nfs/dbraw/zinc/15/45/58/169154558.db2.gz XAEYVNIRCJMCJG-ZETCQYMHSA-N 0 3 165.196 -0.043 20 0 ABADHN NC(=O)C[C@H](N)c1cccnc1 20577933 169154868 /nfs/dbraw/zinc/15/48/68/169154868.db2.gz LMBINFGAFIHOIR-ZETCQYMHSA-N 0 3 165.196 -0.043 20 0 ABADHN NC(=O)Cn1cc2c(n1)[C@@H](N)CCC2 95868194 169155078 /nfs/dbraw/zinc/15/50/78/169155078.db2.gz WPIRZJDMGIVRCA-ZETCQYMHSA-N 0 3 194.238 -0.296 20 0 ABADHN NC(=O)N[C@@H]1CCN(C2CC2)C1 44725276 169157952 /nfs/dbraw/zinc/15/79/52/169157952.db2.gz SXMAAPIYZRGVCM-ZCFIWIBFSA-N 0 3 169.228 -0.109 20 0 ABADHN NC(=O)N[C@H]1CCN(C2CC2)C1 44725275 169158978 /nfs/dbraw/zinc/15/89/78/169158978.db2.gz SXMAAPIYZRGVCM-LURJTMIESA-N 0 3 169.228 -0.109 20 0 ABADHN NC(=O)[C@@H](O)[C@@H](N)CC1CCCC1 35050473 169159182 /nfs/dbraw/zinc/15/91/82/169159182.db2.gz CVIMYEPQSKFGJS-YUMQZZPRSA-N 0 3 186.255 -0.260 20 0 ABADHN NC(=O)[C@@H](O)[C@H](N)CC1CCCC1 35050474 169161292 /nfs/dbraw/zinc/16/12/92/169161292.db2.gz CVIMYEPQSKFGJS-SFYZADRCSA-N 0 3 186.255 -0.260 20 0 ABADHN NC(=O)[C@@H]1CCCN1CCCO 39116118 169161458 /nfs/dbraw/zinc/16/14/58/169161458.db2.gz YQOIMZKACQSQFU-ZETCQYMHSA-N 0 3 172.228 -0.682 20 0 ABADHN NC(=O)[C@H](O)[C@@H](N)CC1CCCC1 35050475 169162903 /nfs/dbraw/zinc/16/29/03/169162903.db2.gz CVIMYEPQSKFGJS-JGVFFNPUSA-N 0 3 186.255 -0.260 20 0 ABADHN NC(=O)[C@H](O)[C@H](N)CC1CCCC1 35050476 169163018 /nfs/dbraw/zinc/16/30/18/169163018.db2.gz CVIMYEPQSKFGJS-HTQZYQBOSA-N 0 3 186.255 -0.260 20 0 ABADHN NCC(=O)N1CCSCC1 20257306 169174234 /nfs/dbraw/zinc/17/42/34/169174234.db2.gz IPCVGQDCXOUMIB-UHFFFAOYSA-N 0 3 160.242 -0.480 20 0 ABADHN NCC(=O)N1CCO[C@H]2CCC[C@H]21 43427452 169174241 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C[C@@H](O)Cn1cc([C@@H](C)N)nn1 158976832 344136024 /nfs/dbraw/zinc/13/60/24/344136024.db2.gz RIRNOGUTRLIBFX-PHDIDXHHSA-N 0 3 170.216 -0.321 20 0 ABADHN C[C@H](N)c1cn(C[C@@H](C)O)nn1 158977123 344136211 /nfs/dbraw/zinc/13/62/11/344136211.db2.gz RIRNOGUTRLIBFX-RITPCOANSA-N 0 3 170.216 -0.321 20 0 ABADHN C[C@H](O)Cn1cc([C@@H](C)N)nn1 158976697 344136216 /nfs/dbraw/zinc/13/62/16/344136216.db2.gz RIRNOGUTRLIBFX-NTSWFWBYSA-N 0 3 170.216 -0.321 20 0 ABADHN NC1(C(=O)N2CC[C@@H](CO)C2)CCC1 159360636 344142738 /nfs/dbraw/zinc/14/27/38/344142738.db2.gz RNPYWKWTRMWYGE-MRVPVSSYSA-N 0 3 198.266 -0.291 20 0 ABADHN CC(C)(N)C(=O)N1CC[C@@H](CO)C1 159354836 344142927 /nfs/dbraw/zinc/14/29/27/344142927.db2.gz HFZZWCLKAWBSMU-SSDOTTSWSA-N 0 3 186.255 -0.436 20 0 ABADHN NC1(C(=O)N2CC[C@H](CO)C2)CCC1 159360496 344142968 /nfs/dbraw/zinc/14/29/68/344142968.db2.gz RNPYWKWTRMWYGE-QMMMGPOBSA-N 0 3 198.266 -0.291 20 0 ABADHN CNC(=O)CN1CC[C@@H]([C@@H](C)O)C1 159469588 344145630 /nfs/dbraw/zinc/14/56/30/344145630.db2.gz KLWPCXVRNJICPC-HTQZYQBOSA-N 0 3 186.255 -0.565 20 0 ABADHN CNC(=O)CN1CC[C@@H]([C@H](C)O)C1 159469429 344145685 /nfs/dbraw/zinc/14/56/85/344145685.db2.gz KLWPCXVRNJICPC-JGVFFNPUSA-N 0 3 186.255 -0.565 20 0 ABADHN CNC(=O)CN1CC[C@H]([C@@H](C)O)C1 159469857 344145727 /nfs/dbraw/zinc/14/57/27/344145727.db2.gz KLWPCXVRNJICPC-SFYZADRCSA-N 0 3 186.255 -0.565 20 0 ABADHN CNC(=O)CN1CC[C@H]([C@H](C)O)C1 159469717 344145759 /nfs/dbraw/zinc/14/57/59/344145759.db2.gz KLWPCXVRNJICPC-YUMQZZPRSA-N 0 3 186.255 -0.565 20 0 ABADHN NC(=O)CN1C[C@H]2[C@@H](O)CC[C@H]2C1 159827209 344152698 /nfs/dbraw/zinc/15/26/98/344152698.db2.gz LNTNRLFGEUSTRM-RNJXMRFFSA-N 0 3 184.239 -0.826 20 0 ABADHN CN(C)C(C)(C)CNS(N)(=O)=O 161019718 344183345 /nfs/dbraw/zinc/18/33/45/344183345.db2.gz NMIFKIKTWCAZQX-UHFFFAOYSA-N 0 3 195.288 -0.880 20 0 ABADHN C1NCC1OC1COC1 162019366 344202776 /nfs/dbraw/zinc/20/27/76/344202776.db2.gz HQZRAMBGNULHKW-UHFFFAOYSA-N 0 3 129.159 -0.626 20 0 ABADHN CN(CC(N)=O)[C@H]1CCCC[C@@H]1O 162975004 344216897 /nfs/dbraw/zinc/21/68/97/344216897.db2.gz LRTFFDQTFCFBDQ-YUMQZZPRSA-N 0 3 186.255 -0.293 20 0 ABADHN CN(CC(N)=O)[C@@H]1CCCC[C@@H]1O 162974875 344217176 /nfs/dbraw/zinc/21/71/76/344217176.db2.gz LRTFFDQTFCFBDQ-SFYZADRCSA-N 0 3 186.255 -0.293 20 0 ABADHN C[C@H](N)C(=O)N[C@]1(C)CCOC1 163294308 344221356 /nfs/dbraw/zinc/22/13/56/344221356.db2.gz FZEMGCHIRPGWRU-POYBYMJQSA-N 0 3 172.228 -0.371 20 0 ABADHN C[C@H](N)C(=O)N[C@@]1(C)CCOC1 163294560 344221595 /nfs/dbraw/zinc/22/15/95/344221595.db2.gz FZEMGCHIRPGWRU-XPUUQOCRSA-N 0 3 172.228 -0.371 20 0 ABADHN C[C@@H](N)C(=O)N[C@]1(C)CCOC1 163294437 344221677 /nfs/dbraw/zinc/22/16/77/344221677.db2.gz FZEMGCHIRPGWRU-HTRCEHHLSA-N 0 3 172.228 -0.371 20 0 ABADHN CO[C@H](C)CN1C[C@H](O)[C@H](O)C1 164061455 344236211 /nfs/dbraw/zinc/23/62/11/344236211.db2.gz ZWJKDVARMLPJSM-PRJMDXOYSA-N 0 3 175.228 -0.941 20 0 ABADHN CN1C(=O)C[C@H](N)[C@H]1c1ccnn1C 164787488 344252073 /nfs/dbraw/zinc/25/20/73/344252073.db2.gz KKXCJOOZJZFBHY-RCOVLWMOSA-N 0 3 194.238 -0.349 20 0 ABADHN CN1C(=O)C[C@@H](N)[C@H]1c1ccnn1C 164787348 344252084 /nfs/dbraw/zinc/25/20/84/344252084.db2.gz KKXCJOOZJZFBHY-MUWHJKNJSA-N 0 3 194.238 -0.349 20 0 ABADHN CN1C(=O)C[C@H](N)[C@@H]1c1ccnn1C 164787556 344252264 /nfs/dbraw/zinc/25/22/64/344252264.db2.gz KKXCJOOZJZFBHY-IMTBSYHQSA-N 0 3 194.238 -0.349 20 0 ABADHN Cc1ncccc1CNC(CO)CO 164826614 344253159 /nfs/dbraw/zinc/25/31/59/344253159.db2.gz IXNDCEJLMNMTCM-UHFFFAOYSA-N 0 3 196.250 -0.167 20 0 ABADHN C[C@H](O)[C@@H]1CCN([C@@H](C)C(N)=O)C1 166058262 344273611 /nfs/dbraw/zinc/27/36/11/344273611.db2.gz MORKRLITWFMHGN-BIIVOSGPSA-N 0 3 186.255 -0.437 20 0 ABADHN C[C@H](O)[C@H]1CCN([C@@H](C)C(N)=O)C1 166058472 344274161 /nfs/dbraw/zinc/27/41/61/344274161.db2.gz MORKRLITWFMHGN-FXQIFTODSA-N 0 3 186.255 -0.437 20 0 ABADHN CN(C(=O)CN)[C@@H]1CCCC[C@H]1O 166611022 344285466 /nfs/dbraw/zinc/28/54/66/344285466.db2.gz HVJIMLVEWBGMGS-HTQZYQBOSA-N 0 3 186.255 -0.293 20 0 ABADHN C[C@@H]1CN(C(=O)CN(C)C)C[C@@H](C)N1 167937790 344317378 /nfs/dbraw/zinc/31/73/78/344317378.db2.gz ZRROGNOXMMZGES-RKDXNWHRSA-N 0 3 199.298 -0.243 20 0 ABADHN C[C@H]1CN(C(=O)CN(C)C)C[C@@H](C)N1 167937576 344317619 /nfs/dbraw/zinc/31/76/19/344317619.db2.gz ZRROGNOXMMZGES-DTORHVGOSA-N 0 3 199.298 -0.243 20 0 ABADHN C[C@H]1CN(C(=O)CN(C)C)C[C@H](C)N1 167937685 344317647 /nfs/dbraw/zinc/31/76/47/344317647.db2.gz ZRROGNOXMMZGES-IUCAKERBSA-N 0 3 199.298 -0.243 20 0 ABADHN C[C@H](N)C(=O)N[C@@H]1C[C@H](O)C1(C)C 168259939 344326828 /nfs/dbraw/zinc/32/68/28/344326828.db2.gz WFEKZRMPWANONU-XVMARJQXSA-N 0 3 186.255 -0.391 20 0 ABADHN C[C@H](N)C(=O)N[C@H]1C[C@H](O)C1(C)C 168260007 344326919 /nfs/dbraw/zinc/32/69/19/344326919.db2.gz WFEKZRMPWANONU-ACZMJKKPSA-N 0 3 186.255 -0.391 20 0 ABADHN C[C@H](N)C(=O)N[C@H]1C[C@@H](O)C1(C)C 168260161 344326928 /nfs/dbraw/zinc/32/69/28/344326928.db2.gz WFEKZRMPWANONU-LYFYHCNISA-N 0 3 186.255 -0.391 20 0 ABADHN C[C@H](N)C(=O)N[C@@H]1C[C@@H](O)C1(C)C 168260084 344327110 /nfs/dbraw/zinc/32/71/10/344327110.db2.gz WFEKZRMPWANONU-RRKCRQDMSA-N 0 3 186.255 -0.391 20 0 ABADHN CC(C)([NH3+])CNC(=O)c1c[n-]nn1 168369143 344329310 /nfs/dbraw/zinc/32/93/10/344329310.db2.gz UTKRVLYDQGHMAB-UHFFFAOYSA-N 0 3 183.215 -0.728 20 0 ABADHN CC(C)([NH3+])CNC(=O)c1cnn[n-]1 168369143 344329312 /nfs/dbraw/zinc/32/93/12/344329312.db2.gz UTKRVLYDQGHMAB-UHFFFAOYSA-N 0 3 183.215 -0.728 20 0 ABADHN [NH3+]C[C@H]1CCCN1CC(=O)[O-] 168925557 344339948 /nfs/dbraw/zinc/33/99/48/344339948.db2.gz BVRRNZURNKSFCM-ZCFIWIBFSA-N 0 3 158.201 -0.506 20 0 ABADHN C[C@@H]1C[C@H]([NH3+])CCN1CC(=O)[O-] 168967781 344341571 /nfs/dbraw/zinc/34/15/71/344341571.db2.gz SKLFMRMGJHZYGO-RNFRBKRXSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@@H]1C[C@H](N)CC[N@@H+]1CC(=O)[O-] 168967781 344341573 /nfs/dbraw/zinc/34/15/73/344341573.db2.gz SKLFMRMGJHZYGO-RNFRBKRXSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@@H]1C[C@H](N)CC[N@H+]1CC(=O)[O-] 168967781 344341574 /nfs/dbraw/zinc/34/15/74/344341574.db2.gz SKLFMRMGJHZYGO-RNFRBKRXSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@@H]1C[C@@H]([NH3+])CCN1CC(=O)[O-] 168967943 344341712 /nfs/dbraw/zinc/34/17/12/344341712.db2.gz SKLFMRMGJHZYGO-RQJHMYQMSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@@H]1C[C@@H](N)CC[N@@H+]1CC(=O)[O-] 168967943 344341713 /nfs/dbraw/zinc/34/17/13/344341713.db2.gz SKLFMRMGJHZYGO-RQJHMYQMSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@@H]1C[C@@H](N)CC[N@H+]1CC(=O)[O-] 168967943 344341715 /nfs/dbraw/zinc/34/17/15/344341715.db2.gz SKLFMRMGJHZYGO-RQJHMYQMSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@H]1C[C@@H]([NH3+])CCN1CC(=O)[O-] 168968024 344341754 /nfs/dbraw/zinc/34/17/54/344341754.db2.gz SKLFMRMGJHZYGO-BQBZGAKWSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@H]1C[C@@H](N)CC[N@@H+]1CC(=O)[O-] 168968024 344341756 /nfs/dbraw/zinc/34/17/56/344341756.db2.gz SKLFMRMGJHZYGO-BQBZGAKWSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@H]1C[C@@H](N)CC[N@H+]1CC(=O)[O-] 168968024 344341757 /nfs/dbraw/zinc/34/17/57/344341757.db2.gz SKLFMRMGJHZYGO-BQBZGAKWSA-N 0 3 172.228 -0.117 20 0 ABADHN C[C@H]1C[C@H]([NH3+])CCN1CC(=O)[O-] 168967862 344341764 /nfs/dbraw/zinc/34/17/64/344341764.db2.gz SKLFMRMGJHZYGO-NKWVEPMBSA-N 0 3 172.228 -0.117 20 0 ABADHN CN(CCn1cncn1)CC(C)(C)O 170627031 344354600 /nfs/dbraw/zinc/35/46/00/344354600.db2.gz QJJVTHKLGVMOBL-UHFFFAOYSA-N 0 3 198.270 -0.019 20 0 ABADHN C[C@H]1[C@@H](N)CCS1(=O)=O 202833865 344367642 /nfs/dbraw/zinc/36/76/42/344367642.db2.gz AAXIXYQGWDWIIM-WHFBIAKZSA-N 0 3 149.215 -0.479 20 0 ABADHN C[C@H]1[C@H](N)CCS1(=O)=O 202833847 344367765 /nfs/dbraw/zinc/36/77/65/344367765.db2.gz AAXIXYQGWDWIIM-CRCLSJGQSA-N 0 3 149.215 -0.479 20 0 ABADHN [O-]c1cncnc1N1CC[NH2+]CC1 203967461 344368895 /nfs/dbraw/zinc/36/88/95/344368895.db2.gz ABCISJBWQYLOLP-UHFFFAOYSA-N 0 3 180.211 -0.408 20 0 ABADHN CN(C)CC(=O)NC[C@H]1CCCN1C 210936609 344377331 /nfs/dbraw/zinc/37/73/31/344377331.db2.gz IASZOJCGWNUYKE-SECBINFHSA-N 0 3 199.298 -0.242 20 0 ABADHN CC1(C)NCCO[C@@H]1CO 215154951 344386244 /nfs/dbraw/zinc/38/62/44/344386244.db2.gz PPWKRFUDZRIROD-ZCFIWIBFSA-N 0 3 145.202 -0.254 20 0 ABADHN CC1(C)NCCO[C@H]1CO 215154908 344386411 /nfs/dbraw/zinc/38/64/11/344386411.db2.gz PPWKRFUDZRIROD-LURJTMIESA-N 0 3 145.202 -0.254 20 0 ABADHN C[C@H](CO)OC1CNC1 215219363 344387057 /nfs/dbraw/zinc/38/70/57/344387057.db2.gz UQCNELGMQCBTPB-RXMQYKEDSA-N 0 3 131.175 -0.644 20 0 ABADHN C[C@@H](CO)OC1CNC1 215219316 344387211 /nfs/dbraw/zinc/38/72/11/344387211.db2.gz UQCNELGMQCBTPB-YFKPBYRVSA-N 0 3 131.175 -0.644 20 0 ABADHN NC(=O)[C@H](N)[C@@H]1CCSC1 215240977 344387671 /nfs/dbraw/zinc/38/76/71/344387671.db2.gz GIMDWSYBMQQPCU-RFZPGFLSSA-N 0 3 160.242 -0.448 20 0 ABADHN NC(=O)[C@H](N)[C@H]1CCSC1 215241022 344387935 /nfs/dbraw/zinc/38/79/35/344387935.db2.gz GIMDWSYBMQQPCU-CRCLSJGQSA-N 0 3 160.242 -0.448 20 0 ABADHN NC(=O)[C@@H](N)[C@H]1CCSC1 215240935 344387980 /nfs/dbraw/zinc/38/79/80/344387980.db2.gz GIMDWSYBMQQPCU-WHFBIAKZSA-N 0 3 160.242 -0.448 20 0 ABADHN COc1cc(N2CCNCC2)cnn1 215565118 344390254 /nfs/dbraw/zinc/39/02/54/344390254.db2.gz RBRRTKCGOLWLDU-UHFFFAOYSA-N 0 3 194.238 -0.105 20 0 ABADHN C[C@@H](C(N)=O)N1CCC[C@@H](CO)C1 216182127 344395152 /nfs/dbraw/zinc/39/51/52/344395152.db2.gz FOSNUCCBMVDBMD-JGVFFNPUSA-N 0 3 186.255 -0.436 20 0 ABADHN C[C@H](C(N)=O)N1CCC[C@@H](CO)C1 216182084 344395312 /nfs/dbraw/zinc/39/53/12/344395312.db2.gz FOSNUCCBMVDBMD-HTQZYQBOSA-N 0 3 186.255 -0.436 20 0 ABADHN CC1(C)NCCCNC1=O 218557826 344413650 /nfs/dbraw/zinc/41/36/50/344413650.db2.gz JWVMDEWTTFVQQL-UHFFFAOYSA-N 0 3 142.202 -0.126 20 0 ABADHN CCNC(=O)[C@@]1(F)CCNC1 219340476 344422541 /nfs/dbraw/zinc/42/25/41/344422541.db2.gz KNODAIQCLRDHAK-SSDOTTSWSA-N 0 3 160.192 -0.176 20 0 ABADHN O=C(NC1CC1)[C@]1(F)CCNC1 219438573 344424080 /nfs/dbraw/zinc/42/40/80/344424080.db2.gz PPCQPUIMNWAOGU-QMMMGPOBSA-N 0 3 172.203 -0.033 20 0 ABADHN O=C(NC1CC1)[C@@]1(F)CCNC1 219438649 344424097 /nfs/dbraw/zinc/42/40/97/344424097.db2.gz PPCQPUIMNWAOGU-MRVPVSSYSA-N 0 3 172.203 -0.033 20 0 ABADHN 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CC[C@H](N)C(=O)N1CCNCC1 36871725 409319728 /nfs/dbraw/zinc/31/97/28/409319728.db2.gz PVWLBVJBJPGQDD-ZETCQYMHSA-N 0 3 171.244 -0.845 20 0 ABADHN CC[C@H](N)C(=O)NCCCOC 36871571 409320005 /nfs/dbraw/zinc/32/00/05/409320005.db2.gz UXWLPFGGRLDWMB-ZETCQYMHSA-N 0 3 174.244 -0.124 20 0 ABADHN CC[C@@H](N)C(=O)NCCCOC 36871572 409320167 /nfs/dbraw/zinc/32/01/67/409320167.db2.gz UXWLPFGGRLDWMB-SSDOTTSWSA-N 0 3 174.244 -0.124 20 0 ABADHN CCCN(C)CC(=O)N1CCNCC1 37098439 409320954 /nfs/dbraw/zinc/32/09/54/409320954.db2.gz LKZUCCDCUZHDIM-UHFFFAOYSA-N 0 3 199.298 -0.240 20 0 ABADHN C[C@H](Cn1ccnc1)NC(=O)[C@@H](C)N 36999392 409321668 /nfs/dbraw/zinc/32/16/68/409321668.db2.gz ZCRVTKBZUCQSKF-HTQZYQBOSA-N 0 3 196.254 -0.265 20 0 ABADHN CCOCCNC(=O)[C@@H](N)CC 36871899 409321820 /nfs/dbraw/zinc/32/18/20/409321820.db2.gz JEQVBGLHRBWIGB-ZETCQYMHSA-N 0 3 174.244 -0.124 20 0 ABADHN CNCC(=O)N[C@@H](C)Cn1ccnc1 36999435 409322440 /nfs/dbraw/zinc/32/24/40/409322440.db2.gz ZJWQDOJFTGPPMV-QMMMGPOBSA-N 0 3 196.254 -0.393 20 0 ABADHN CN(C(=O)CN1CCNCC1)C1CC1 37081451 409322664 /nfs/dbraw/zinc/32/26/64/409322664.db2.gz GBUZKGYJJCXXNU-UHFFFAOYSA-N 0 3 197.282 -0.488 20 0 ABADHN C[C@H](CN1CCCCC1)NC(=O)CN 36999050 409322723 /nfs/dbraw/zinc/32/27/23/409322723.db2.gz JVWWHYVNTNPATP-SECBINFHSA-N 0 3 199.298 -0.064 20 0 ABADHN CNCC(=O)N[C@H](C)Cn1ccnc1 36999436 409322800 /nfs/dbraw/zinc/32/28/00/409322800.db2.gz ZJWQDOJFTGPPMV-MRVPVSSYSA-N 0 3 196.254 -0.393 20 0 ABADHN CCCN(C)C(=O)CN1CCNCC1 37098783 409326430 /nfs/dbraw/zinc/32/64/30/409326430.db2.gz SHAVHBPZYUXUSV-UHFFFAOYSA-N 0 3 199.298 -0.240 20 0 ABADHN CCOCCNC(=O)CNC1CC1 37477016 409329737 /nfs/dbraw/zinc/32/97/37/409329737.db2.gz JEJPCUSVIXCZHE-UHFFFAOYSA-N 0 3 186.255 -0.109 20 0 ABADHN CNC(=O)CNC(=O)C1(N)CCCC1 37479462 409330538 /nfs/dbraw/zinc/33/05/38/409330538.db2.gz DHDBHFAQQNQNAS-UHFFFAOYSA-N 0 3 199.254 -0.880 20 0 ABADHN CCC[C@@](C)(N)C(=O)NCC(N)=O 37481182 409331859 /nfs/dbraw/zinc/33/18/59/409331859.db2.gz SMYCPRQEWSTRIL-MRVPVSSYSA-N 0 3 187.243 -0.895 20 0 ABADHN CCC[C@](C)(N)C(=O)NCC(N)=O 37481181 409332320 /nfs/dbraw/zinc/33/23/20/409332320.db2.gz SMYCPRQEWSTRIL-QMMMGPOBSA-N 0 3 187.243 -0.895 20 0 ABADHN CC[C@@H](O)CNCC(=O)N(C)C 37688725 409333809 /nfs/dbraw/zinc/33/38/09/409333809.db2.gz PXKKRIHIHUJSJT-SSDOTTSWSA-N 0 3 174.244 -0.565 20 0 ABADHN CC[C@H](O)CNCC(=O)N(C)C 37688724 409334401 /nfs/dbraw/zinc/33/44/01/409334401.db2.gz PXKKRIHIHUJSJT-ZETCQYMHSA-N 0 3 174.244 -0.565 20 0 ABADHN OC[C@@H](O)CNCc1ccncc1 37850779 409337719 /nfs/dbraw/zinc/33/77/19/409337719.db2.gz NNLKRFYLRWFEEG-VIFPVBQESA-N 0 3 182.223 -0.476 20 0 ABADHN OC[C@@H](O)CNCc1cccnc1 37850904 409337772 /nfs/dbraw/zinc/33/77/72/409337772.db2.gz FVQNWIOJMWSRAS-VIFPVBQESA-N 0 3 182.223 -0.476 20 0 ABADHN CC[C@@H](C(N)=O)N1CCNCC1 37945766 409338986 /nfs/dbraw/zinc/33/89/86/409338986.db2.gz GFEBIROXWMHYSQ-ZETCQYMHSA-N 0 3 171.244 -0.845 20 0 ABADHN CC[C@H](C(N)=O)N1CCNCC1 37945767 409340309 /nfs/dbraw/zinc/34/03/09/409340309.db2.gz GFEBIROXWMHYSQ-SSDOTTSWSA-N 0 3 171.244 -0.845 20 0 ABADHN CNCC(=O)N(C)CCOC 38101274 409342128 /nfs/dbraw/zinc/34/21/28/409342128.db2.gz ZMYDQTCZEKIDDK-UHFFFAOYSA-N 0 3 160.217 -0.689 20 0 ABADHN CC[C@@H](N)C(=O)N(C)CCOC 38101315 409342141 /nfs/dbraw/zinc/34/21/41/409342141.db2.gz AHKBZJJBROSWQS-SSDOTTSWSA-N 0 3 174.244 -0.172 20 0 ABADHN COCCN(C)C(=O)CNC1CC1 38101320 409342202 /nfs/dbraw/zinc/34/22/02/409342202.db2.gz OCNKRZNPVBTJIA-UHFFFAOYSA-N 0 3 186.255 -0.157 20 0 ABADHN CC[C@H](N)C(=O)N(C)CCOC 38101314 409342244 /nfs/dbraw/zinc/34/22/44/409342244.db2.gz AHKBZJJBROSWQS-ZETCQYMHSA-N 0 3 174.244 -0.172 20 0 ABADHN C[C@H](N)C(=O)N1C[C@@H](C)OC[C@@H]1C 40456514 409343282 /nfs/dbraw/zinc/34/32/82/409343282.db2.gz QUFIPASNBBKKKF-RNJXMRFFSA-N 0 3 186.255 -0.031 20 0 ABADHN C[C@H]1CN(C(=O)[C@H](C)N)[C@H](C)CO1 40456513 409343745 /nfs/dbraw/zinc/34/37/45/409343745.db2.gz QUFIPASNBBKKKF-CSMHCCOUSA-N 0 3 186.255 -0.031 20 0 ABADHN C[C@H](N)C(=O)N1C[C@@H](C)OC[C@H]1C 40456511 409343988 /nfs/dbraw/zinc/34/39/88/409343988.db2.gz QUFIPASNBBKKKF-PRJMDXOYSA-N 0 3 186.255 -0.031 20 0 ABADHN C[C@H]1CN(C(=O)[C@H](C)N)[C@@H](C)CO1 40456516 409344157 /nfs/dbraw/zinc/34/41/57/409344157.db2.gz QUFIPASNBBKKKF-FXQIFTODSA-N 0 3 186.255 -0.031 20 0 ABADHN CCCCOCCNC(=O)CN 40507641 409344638 /nfs/dbraw/zinc/34/46/38/409344638.db2.gz MPZPNQQIDGMQKF-UHFFFAOYSA-N 0 3 174.244 -0.122 20 0 ABADHN O=C(CNC1CC1)NCc1cc[nH]n1 41016439 409345716 /nfs/dbraw/zinc/34/57/16/409345716.db2.gz NTXWNGDXCPINGF-UHFFFAOYSA-N 0 3 194.238 -0.222 20 0 ABADHN CC[C@H](N)C(=O)NCCn1ccnc1 41051043 409346409 /nfs/dbraw/zinc/34/64/09/409346409.db2.gz QVQIFFGUDAFCOQ-QMMMGPOBSA-N 0 3 196.254 -0.263 20 0 ABADHN CC[C@H](N)C(=O)NCc1cnn(C)c1 41055110 409347385 /nfs/dbraw/zinc/34/73/85/409347385.db2.gz PSCGBZXRUUEFCH-QMMMGPOBSA-N 0 3 196.254 -0.226 20 0 ABADHN CC(C)(N)C(=O)NCCN1CCCC1 40920681 409347575 /nfs/dbraw/zinc/34/75/75/409347575.db2.gz ULPFOUFAUDXXSQ-UHFFFAOYSA-N 0 3 199.298 -0.064 20 0 ABADHN CC[C@@H](N)C(=O)NCc1cc[nH]n1 41016424 409347848 /nfs/dbraw/zinc/34/78/48/409347848.db2.gz JBTROTZDUHHSAX-SSDOTTSWSA-N 0 3 182.227 -0.237 20 0 ABADHN CC[C@@H](N)C(=O)NCc1cnn(C)c1 41055112 409347869 /nfs/dbraw/zinc/34/78/69/409347869.db2.gz PSCGBZXRUUEFCH-MRVPVSSYSA-N 0 3 196.254 -0.226 20 0 ABADHN CC[C@@H](N)C(=O)NCCn1ccnc1 41051044 409348042 /nfs/dbraw/zinc/34/80/42/409348042.db2.gz QVQIFFGUDAFCOQ-MRVPVSSYSA-N 0 3 196.254 -0.263 20 0 ABADHN CC[C@H](N)C(=O)NCc1cc[nH]n1 41016422 409348186 /nfs/dbraw/zinc/34/81/86/409348186.db2.gz JBTROTZDUHHSAX-ZETCQYMHSA-N 0 3 182.227 -0.237 20 0 ABADHN C[C@H](N[C@H](C)Cn1cccn1)C(N)=O 42269933 409348924 /nfs/dbraw/zinc/34/89/24/409348924.db2.gz SKCVENUXWAJRGT-SFYZADRCSA-N 0 3 196.254 -0.265 20 0 ABADHN C[C@@H](Cn1cccn1)N[C@H](C)C(N)=O 42269936 409349334 /nfs/dbraw/zinc/34/93/34/409349334.db2.gz SKCVENUXWAJRGT-JGVFFNPUSA-N 0 3 196.254 -0.265 20 0 ABADHN OC[C@H](O)CNCc1ccncc1 41582253 409349520 /nfs/dbraw/zinc/34/95/20/409349520.db2.gz NNLKRFYLRWFEEG-SECBINFHSA-N 0 3 182.223 -0.476 20 0 ABADHN CNCC(=O)NC[C@H](C)COC 41679453 409349925 /nfs/dbraw/zinc/34/99/25/409349925.db2.gz HGDQDFXUGVONQI-ZETCQYMHSA-N 0 3 174.244 -0.396 20 0 ABADHN CCCN(CCN(C)C)C(=O)CN 41680240 409350168 /nfs/dbraw/zinc/35/01/68/409350168.db2.gz DPFCFDKRTRVHQE-UHFFFAOYSA-N 0 3 187.287 -0.255 20 0 ABADHN CNCC(=O)NC[C@@H](C)COC 41679454 409350374 /nfs/dbraw/zinc/35/03/74/409350374.db2.gz HGDQDFXUGVONQI-SSDOTTSWSA-N 0 3 174.244 -0.396 20 0 ABADHN C[C@@H](Cn1cccn1)N[C@@H](C)C(N)=O 42269930 409350848 /nfs/dbraw/zinc/35/08/48/409350848.db2.gz SKCVENUXWAJRGT-YUMQZZPRSA-N 0 3 196.254 -0.265 20 0 ABADHN C[C@H](Cn1cccn1)N[C@H](C)C(N)=O 42269939 409350889 /nfs/dbraw/zinc/35/08/89/409350889.db2.gz SKCVENUXWAJRGT-HTQZYQBOSA-N 0 3 196.254 -0.265 20 0 ABADHN CC[C@H](O)CN[C@@H](C)C(=O)N(C)C 42570771 409351973 /nfs/dbraw/zinc/35/19/73/409351973.db2.gz HGUSIULSYHWIJU-YUMQZZPRSA-N 0 3 188.271 -0.176 20 0 ABADHN CC[C@H](O)CN[C@H](C)C(=O)N(C)C 42570774 409352458 /nfs/dbraw/zinc/35/24/58/409352458.db2.gz HGUSIULSYHWIJU-SFYZADRCSA-N 0 3 188.271 -0.176 20 0 ABADHN CC[C@@H](N)C(=O)NCCn1cccn1 42542442 409352727 /nfs/dbraw/zinc/35/27/27/409352727.db2.gz FAMSKVRLDSXXPY-MRVPVSSYSA-N 0 3 196.254 -0.263 20 0 ABADHN CC[C@@H](O)CN[C@H](C)C(=O)N(C)C 42570776 409353441 /nfs/dbraw/zinc/35/34/41/409353441.db2.gz HGUSIULSYHWIJU-HTQZYQBOSA-N 0 3 188.271 -0.176 20 0 ABADHN CNCC(=O)NC[C@@H]1CCCCO1 42823553 409353602 /nfs/dbraw/zinc/35/36/02/409353602.db2.gz HFNFRONIJYOPJU-QMMMGPOBSA-N 0 3 186.255 -0.109 20 0 ABADHN CC[C@H](N)C(=O)NCCn1cccn1 42542439 409353662 /nfs/dbraw/zinc/35/36/62/409353662.db2.gz FAMSKVRLDSXXPY-QMMMGPOBSA-N 0 3 196.254 -0.263 20 0 ABADHN CNCC(=O)NC[C@H]1CCCCO1 42823556 409353941 /nfs/dbraw/zinc/35/39/41/409353941.db2.gz HFNFRONIJYOPJU-MRVPVSSYSA-N 0 3 186.255 -0.109 20 0 ABADHN CC[C@@H](O)CN[C@@H](C)C(=O)N(C)C 42570772 409354229 /nfs/dbraw/zinc/35/42/29/409354229.db2.gz HGUSIULSYHWIJU-JGVFFNPUSA-N 0 3 188.271 -0.176 20 0 ABADHN CNCC(=O)Nc1ccnn1C 44593700 409355716 /nfs/dbraw/zinc/35/57/16/409355716.db2.gz TXMXIOLBVJYDIR-UHFFFAOYSA-N 0 3 168.200 -0.422 20 0 ABADHN CNCC(=O)NCCCCOC 44659829 409356012 /nfs/dbraw/zinc/35/60/12/409356012.db2.gz MTUCCEIBYIZCFC-UHFFFAOYSA-N 0 3 174.244 -0.251 20 0 ABADHN C[C@H](NCCC(N)=O)c1cnn(C)c1 44495974 409357011 /nfs/dbraw/zinc/35/70/11/409357011.db2.gz NSHMZRATVNCACH-ZETCQYMHSA-N 0 3 196.254 -0.054 20 0 ABADHN C[C@H](N)C(=O)Nc1ccnn1C 44593698 409357414 /nfs/dbraw/zinc/35/74/14/409357414.db2.gz DSFCUSWOZSCJTL-YFKPBYRVSA-N 0 3 168.200 -0.294 20 0 ABADHN COCCOCCNC(=O)[C@H](C)N 44727201 409359454 /nfs/dbraw/zinc/35/94/54/409359454.db2.gz RNACWSYNNAFBRK-ZETCQYMHSA-N 0 3 190.243 -0.887 20 0 ABADHN CCOC[C@H](C)N[C@@H]1COC[C@@H]1O 44723453 409360253 /nfs/dbraw/zinc/36/02/53/409360253.db2.gz CWFCOYWMFGADQE-YIZRAAEISA-N 0 3 189.255 -0.239 20 0 ABADHN COCCOCCNC(=O)[C@@H](C)N 44727202 409360947 /nfs/dbraw/zinc/36/09/47/409360947.db2.gz RNACWSYNNAFBRK-SSDOTTSWSA-N 0 3 190.243 -0.887 20 0 ABADHN C[C@@H](C(N)=O)N1CCC[C@H](CO)C1 47916343 409364849 /nfs/dbraw/zinc/36/48/49/409364849.db2.gz FOSNUCCBMVDBMD-YUMQZZPRSA-N 0 3 186.255 -0.436 20 0 ABADHN C[C@@H](N)C(=O)N1CCCCN1 653170674 409365224 /nfs/dbraw/zinc/36/52/24/409365224.db2.gz RDXKFDMJGNZOOD-ZCFIWIBFSA-N 0 3 157.217 -0.539 20 0 ABADHN O=C(CNC1CC1)N1CCCCN1 653171929 409365582 /nfs/dbraw/zinc/36/55/82/409365582.db2.gz PTHWWWFCQTYUOR-UHFFFAOYSA-N 0 3 183.255 -0.135 20 0 ABADHN C[C@@H](COCC1CC1)NC(=O)CN 653254909 409365632 /nfs/dbraw/zinc/36/56/32/409365632.db2.gz CBCNLTZRHJVURM-ZETCQYMHSA-N 0 3 186.255 -0.124 20 0 ABADHN C[C@@H]1CN([C@H]2CC(=O)NC2=O)C[C@H]1C 653280284 409365733 /nfs/dbraw/zinc/36/57/33/409365733.db2.gz LQDQDCFWUDTZEQ-PRJMDXOYSA-N 0 3 196.250 -0.011 20 0 ABADHN O=C([C@H]1CCN1)N1CCCCN1 653171943 409365754 /nfs/dbraw/zinc/36/57/54/409365754.db2.gz QLFLFWPSZMDRET-SSDOTTSWSA-N 0 3 169.228 -0.525 20 0 ABADHN C[C@H](N)C(=O)N1CCCCN1 653170673 409365924 /nfs/dbraw/zinc/36/59/24/409365924.db2.gz 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/nfs/dbraw/zinc/48/74/44/409487444.db2.gz GYOHBFDXYWTQNW-JGVFFNPUSA-N 0 3 187.239 -0.749 20 0 ABADHN CC(C)(N)C(=O)NCC1(CO)CC1 132492769 409488868 /nfs/dbraw/zinc/48/88/68/409488868.db2.gz DLGPJKCFVMUNQA-UHFFFAOYSA-N 0 3 186.255 -0.388 20 0 ABADHN C[C@H](N)C(=O)N(C)[C@@H]1CCOC1 132913604 409490938 /nfs/dbraw/zinc/49/09/38/409490938.db2.gz ZYGGKCBLGQFPBN-NKWVEPMBSA-N 0 3 172.228 -0.419 20 0 ABADHN C[C@H](N)C(=O)N(C)[C@H]1CCOC1 132913794 409491790 /nfs/dbraw/zinc/49/17/90/409491790.db2.gz ZYGGKCBLGQFPBN-BQBZGAKWSA-N 0 3 172.228 -0.419 20 0 ABADHN CNCC(=O)NCC(F)F 133078388 409492399 /nfs/dbraw/zinc/49/23/99/409492399.db2.gz PEPSKUCJSMQBNM-UHFFFAOYSA-N 0 3 152.144 -0.413 20 0 ABADHN COCCNCC(=O)NCC(F)F 133088780 409494085 /nfs/dbraw/zinc/49/40/85/409494085.db2.gz TXBBRFCCRHTJED-UHFFFAOYSA-N 0 3 196.197 -0.396 20 0 ABADHN COC(C)(C)CNC(=O)[C@@H](C)N 133417112 409494119 /nfs/dbraw/zinc/49/41/19/409494119.db2.gz QJNMCQFMYSCYFY-ZCFIWIBFSA-N 0 3 174.244 -0.125 20 0 ABADHN COC(C)(C)CNC(=O)CN 133416462 409494381 /nfs/dbraw/zinc/49/43/81/409494381.db2.gz CMFOYGCNVGTXPQ-UHFFFAOYSA-N 0 3 160.217 -0.514 20 0 ABADHN COC(C)(C)CNC(=O)[C@H](C)N 133415778 409495255 /nfs/dbraw/zinc/49/52/55/409495255.db2.gz QJNMCQFMYSCYFY-LURJTMIESA-N 0 3 174.244 -0.125 20 0 ABADHN NC1(C(=O)NCC2(CO)CC2)CC1 133099734 409496035 /nfs/dbraw/zinc/49/60/35/409496035.db2.gz GNNIQEDKECIQKH-UHFFFAOYSA-N 0 3 184.239 -0.634 20 0 ABADHN CNCC(=O)NCC(C)(C)OC 133466505 409496626 /nfs/dbraw/zinc/49/66/26/409496626.db2.gz VKGBBCNETYZPDG-UHFFFAOYSA-N 0 3 174.244 -0.253 20 0 ABADHN CC[C@@H](N)C(=O)N(C)[C@@H]1CCOC1 133813012 409497047 /nfs/dbraw/zinc/49/70/47/409497047.db2.gz XDPPZGCBKLXRJM-HTQZYQBOSA-N 0 3 186.255 -0.029 20 0 ABADHN CN(CCO)C[C@@H]1COCCO1 133750777 409497206 /nfs/dbraw/zinc/49/72/06/409497206.db2.gz LQTQKGAGOIXASI-MRVPVSSYSA-N 0 3 175.228 -0.674 20 0 ABADHN CN(CCO)C[C@H]1COCCO1 133750983 409497293 /nfs/dbraw/zinc/49/72/93/409497293.db2.gz LQTQKGAGOIXASI-QMMMGPOBSA-N 0 3 175.228 -0.674 20 0 ABADHN CC[C@@H](N)C(=O)N(C)[C@H]1CCOC1 133813405 409497806 /nfs/dbraw/zinc/49/78/06/409497806.db2.gz XDPPZGCBKLXRJM-JGVFFNPUSA-N 0 3 186.255 -0.029 20 0 ABADHN C[C@H](O)CCN(CCO)CCO 134001313 409498499 /nfs/dbraw/zinc/49/84/99/409498499.db2.gz GOQRWQSTBYHVEU-QMMMGPOBSA-N 0 3 177.244 -0.956 20 0 ABADHN C[C@@H](O)CCN(CCO)CCO 134001531 409498533 /nfs/dbraw/zinc/49/85/33/409498533.db2.gz GOQRWQSTBYHVEU-MRVPVSSYSA-N 0 3 177.244 -0.956 20 0 ABADHN CN(C(=O)CNC1CC1)[C@H]1CCOC1 134180064 409499661 /nfs/dbraw/zinc/49/96/61/409499661.db2.gz VBKMLAQPIYXJHR-VIFPVBQESA-N 0 3 198.266 -0.014 20 0 ABADHN CN(C(=O)CNC1CC1)[C@@H]1CCOC1 134179841 409499712 /nfs/dbraw/zinc/49/97/12/409499712.db2.gz VBKMLAQPIYXJHR-SECBINFHSA-N 0 3 198.266 -0.014 20 0 ABADHN COCCCNc1nc(N)nc(N)n1 200945339 409509521 /nfs/dbraw/zinc/50/95/21/409509521.db2.gz CUJCMQSDCYMUQA-UHFFFAOYSA-N 0 3 198.230 -0.516 20 0 ABADHN CCC(=O)NCCNCCOC 212759445 409512024 /nfs/dbraw/zinc/51/20/24/409512024.db2.gz BYJUTFUTZQLWMX-UHFFFAOYSA-N 0 3 174.244 -0.251 20 0 ABADHN CC[C@H](O)CCNC(=O)[C@H](C)NC 218840581 409514783 /nfs/dbraw/zinc/51/47/83/409514783.db2.gz DCZLZVWJIKSUEF-YUMQZZPRSA-N 0 3 188.271 -0.129 20 0 ABADHN CC[C@@H](O)CCNC(=O)[C@H](C)NC 218840497 409514825 /nfs/dbraw/zinc/51/48/25/409514825.db2.gz DCZLZVWJIKSUEF-JGVFFNPUSA-N 0 3 188.271 -0.129 20 0 ABADHN CN[C@@H](C)C(=O)N(C)CC[C@@H](C)O 219757138 409517776 /nfs/dbraw/zinc/51/77/76/409517776.db2.gz HGVOGBMGQHKCSF-SFYZADRCSA-N 0 3 188.271 -0.176 20 0 ABADHN CN[C@@H](C)C(=O)N(C)CC[C@H](C)O 219757298 409517924 /nfs/dbraw/zinc/51/79/24/409517924.db2.gz HGVOGBMGQHKCSF-YUMQZZPRSA-N 0 3 188.271 -0.176 20 0 ABADHN CS(=O)(=O)N1CC[C@@H](F)[C@H](N)C1 658407902 409523646 /nfs/dbraw/zinc/52/36/46/409523646.db2.gz PYVGTXUOCHFBMC-PHDIDXHHSA-N 0 3 196.247 -0.683 20 0 ABADHN CNCC(=O)N1CCC[C@@H]2OCC[C@@H]21 659335189 409526693 /nfs/dbraw/zinc/52/66/93/409526693.db2.gz WBAQVQZLPVMKDJ-IUCAKERBSA-N 0 3 198.266 -0.014 20 0 ABADHN CNCC(=O)N(C)C1(COC)CC1 659338378 409529553 /nfs/dbraw/zinc/52/95/53/409529553.db2.gz QLPWMAUDJSSUCW-UHFFFAOYSA-N 0 3 186.255 -0.157 20 0 ABADHN COCC1(N(C)C(=O)[C@H](C)N)CC1 659338314 409531069 /nfs/dbraw/zinc/53/10/69/409531069.db2.gz ONYQTKGAEGIDAD-ZETCQYMHSA-N 0 3 186.255 -0.029 20 0 ABADHN COCC1(N(C)C(=O)[C@@H](C)N)CC1 659338313 409531186 /nfs/dbraw/zinc/53/11/86/409531186.db2.gz ONYQTKGAEGIDAD-SSDOTTSWSA-N 0 3 186.255 -0.029 20 0 ABADHN COCC(=O)N1CC[C@@H](F)[C@H](N)C1 659391965 409533381 /nfs/dbraw/zinc/53/33/81/409533381.db2.gz PMZZGEHCQWKFBB-RNFRBKRXSA-N 0 3 190.218 -0.470 20 0 ABADHN CC(C)[C@@H](O)CN(C)CCO 300822897 409535415 /nfs/dbraw/zinc/53/54/15/409535415.db2.gz AYPZHYXLTKVVGA-QMMMGPOBSA-N 0 3 161.245 -0.073 20 0 ABADHN CC(C)[C@H](O)CN(C)CCO 300822895 409536081 /nfs/dbraw/zinc/53/60/81/409536081.db2.gz AYPZHYXLTKVVGA-MRVPVSSYSA-N 0 3 161.245 -0.073 20 0 ABADHN C[C@H](CN)NC(=O)C(=O)NC1CCC1 659718090 409539740 /nfs/dbraw/zinc/53/97/40/409539740.db2.gz MQUBJIANEFIHMK-ZCFIWIBFSA-N 0 3 199.254 -0.882 20 0 ABADHN CN(CCN)C(=O)C(=O)NC1CCC1 659748690 409540142 /nfs/dbraw/zinc/54/01/42/409540142.db2.gz LBGHSGIPKLJNAU-UHFFFAOYSA-N 0 3 199.254 -0.928 20 0 ABADHN CC(C)[C@@H](O)CN1C[C@H](O)[C@H](O)C1 300922549 409541241 /nfs/dbraw/zinc/54/12/41/409541241.db2.gz UNNYTDGMSMWMFV-XHNCKOQMSA-N 0 3 189.255 -0.959 20 0 ABADHN CC(C)[C@H](O)CN1C[C@H](O)[C@H](O)C1 300922541 409541325 /nfs/dbraw/zinc/54/13/25/409541325.db2.gz UNNYTDGMSMWMFV-HLTSFMKQSA-N 0 3 189.255 -0.959 20 0 ABADHN CCN1CCN(Cc2nc[nH]n2)CC1 659827597 409547396 /nfs/dbraw/zinc/54/73/96/409547396.db2.gz SIFGYRHWRCWEPN-UHFFFAOYSA-N 0 3 195.270 -0.058 20 0 ABADHN CCN1CCN(Cc2nnc[nH]2)CC1 659827597 409547401 /nfs/dbraw/zinc/54/74/01/409547401.db2.gz SIFGYRHWRCWEPN-UHFFFAOYSA-N 0 3 195.270 -0.058 20 0 ABADHN C[C@@H](N)C(=O)N1CC[C@@]2(CCOC2)C1 306283059 409550617 /nfs/dbraw/zinc/55/06/17/409550617.db2.gz AMYSLFODUSJABQ-PSASIEDQSA-N 0 3 198.266 -0.027 20 0 ABADHN C[C@@H](N)C(=O)N1CC[C@]2(CCOC2)C1 306283061 409551695 /nfs/dbraw/zinc/55/16/95/409551695.db2.gz AMYSLFODUSJABQ-SCZZXKLOSA-N 0 3 198.266 -0.027 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@@]2(CCOC2)C1 306283063 409552024 /nfs/dbraw/zinc/55/20/24/409552024.db2.gz AMYSLFODUSJABQ-WCBMZHEXSA-N 0 3 198.266 -0.027 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@]2(CCOC2)C1 306283066 409552041 /nfs/dbraw/zinc/55/20/41/409552041.db2.gz AMYSLFODUSJABQ-WPRPVWTQSA-N 0 3 198.266 -0.027 20 0 ABADHN C[C@@H](O)CN[C@@H]1CC(=O)N(C)C1 306300266 409554243 /nfs/dbraw/zinc/55/42/43/409554243.db2.gz JHVPULVRAZNBKY-RNFRBKRXSA-N 0 3 172.228 -0.813 20 0 ABADHN C[C@@H](O)CN[C@H]1CC(=O)N(C)C1 306300273 409554832 /nfs/dbraw/zinc/55/48/32/409554832.db2.gz JHVPULVRAZNBKY-RQJHMYQMSA-N 0 3 172.228 -0.813 20 0 ABADHN COCCN(C)CCc1cn[nH]n1 659848910 409556528 /nfs/dbraw/zinc/55/65/28/409556528.db2.gz JVIJIDSVNHBFLW-UHFFFAOYSA-N 0 3 184.243 -0.075 20 0 ABADHN COC[C@H](CN1CC[C@H](O)C1)OC 659880200 409563003 /nfs/dbraw/zinc/56/30/03/409563003.db2.gz IYHVSZYCTJGAGM-IUCAKERBSA-N 0 3 189.255 -0.286 20 0 ABADHN COC[C@@H](CN1CC[C@H](O)C1)OC 659880199 409563490 /nfs/dbraw/zinc/56/34/90/409563490.db2.gz IYHVSZYCTJGAGM-DTWKUNHWSA-N 0 3 189.255 -0.286 20 0 ABADHN COC[C@H](CN1CC[C@@H](O)C1)OC 659880198 409563662 /nfs/dbraw/zinc/56/36/62/409563662.db2.gz IYHVSZYCTJGAGM-BDAKNGLRSA-N 0 3 189.255 -0.286 20 0 ABADHN COC[C@@H](CN1CC[C@@H](O)C1)OC 659880201 409564973 /nfs/dbraw/zinc/56/49/73/409564973.db2.gz IYHVSZYCTJGAGM-RKDXNWHRSA-N 0 3 189.255 -0.286 20 0 ABADHN C[C@H](O)CN(C)CCc1cn[nH]n1 659951827 409569570 /nfs/dbraw/zinc/56/95/70/409569570.db2.gz FITSRMZBLBOJHD-ZETCQYMHSA-N 0 3 184.243 -0.340 20 0 ABADHN C[C@@H](O)CN(C)CCc1cn[nH]n1 659951825 409569990 /nfs/dbraw/zinc/56/99/90/409569990.db2.gz FITSRMZBLBOJHD-SSDOTTSWSA-N 0 3 184.243 -0.340 20 0 ABADHN C[C@]1(O)CCN(CCc2cn[nH]n2)C1 659986317 409571925 /nfs/dbraw/zinc/57/19/25/409571925.db2.gz YQIFTYWJIBLLBA-VIFPVBQESA-N 0 3 196.254 -0.196 20 0 ABADHN C[C@@]1(O)CCN(CCc2cn[nH]n2)C1 659986316 409574620 /nfs/dbraw/zinc/57/46/20/409574620.db2.gz YQIFTYWJIBLLBA-SECBINFHSA-N 0 3 196.254 -0.196 20 0 ABADHN O=C(CNC1CC1)Nc1nc[nH]n1 306540540 409575243 /nfs/dbraw/zinc/57/52/43/409575243.db2.gz OVQGQBAEJBXJQZ-UHFFFAOYSA-N 0 3 181.199 -0.505 20 0 ABADHN NCC(=O)NCc1ccc(F)cn1 306539223 409575354 /nfs/dbraw/zinc/57/53/54/409575354.db2.gz PYNYRNAUVPAHAE-UHFFFAOYSA-N 0 3 183.186 -0.204 20 0 ABADHN CC[C@@H](N)C(=O)N1CCNC[C@@H]1C 306688123 409583877 /nfs/dbraw/zinc/58/38/77/409583877.db2.gz IVHXLPNDDDGYEV-JGVFFNPUSA-N 0 3 185.271 -0.456 20 0 ABADHN C[C@H]1CN(CCc2cn[nH]n2)C[C@@H]1O 660165185 409584488 /nfs/dbraw/zinc/58/44/88/409584488.db2.gz ITUIPWVCHRRAOQ-CBAPKCEASA-N 0 3 196.254 -0.340 20 0 ABADHN C[C@@H]1CN(CCc2cn[nH]n2)C[C@@H]1O 660165183 409584931 /nfs/dbraw/zinc/58/49/31/409584931.db2.gz ITUIPWVCHRRAOQ-APPZFPTMSA-N 0 3 196.254 -0.340 20 0 ABADHN C[C@H]1CN(CCc2cn[nH]n2)C[C@H]1O 660165186 409585284 /nfs/dbraw/zinc/58/52/84/409585284.db2.gz ITUIPWVCHRRAOQ-IONNQARKSA-N 0 3 196.254 -0.340 20 0 ABADHN C[C@@H]1CN(CCc2cn[nH]n2)C[C@H]1O 660165188 409585782 /nfs/dbraw/zinc/58/57/82/409585782.db2.gz ITUIPWVCHRRAOQ-VXNVDRBHSA-N 0 3 196.254 -0.340 20 0 ABADHN C[C@@H](N)C(=O)NC[C@]1(C)CCOC1 306780788 409591874 /nfs/dbraw/zinc/59/18/74/409591874.db2.gz PYEVIILZKZDOBX-APPZFPTMSA-N 0 3 186.255 -0.124 20 0 ABADHN C[C@@H](N)C(=O)NC[C@@]1(C)CCOC1 306780790 409591994 /nfs/dbraw/zinc/59/19/94/409591994.db2.gz PYEVIILZKZDOBX-VXNVDRBHSA-N 0 3 186.255 -0.124 20 0 ABADHN CN(CCc1cn[nH]n1)C1CC(O)C1 660279296 409592146 /nfs/dbraw/zinc/59/21/46/409592146.db2.gz UEOVSFFYJPULBB-UHFFFAOYSA-N 0 3 196.254 -0.198 20 0 ABADHN C[C@@H]1C[C@H](CNC(=O)CN)CCO1 306803552 409593248 /nfs/dbraw/zinc/59/32/48/409593248.db2.gz BANBDAZKSIJQIO-HTQZYQBOSA-N 0 3 186.255 -0.124 20 0 ABADHN C[C@@H]1C[C@@H](CNC(=O)CN)CCO1 306803554 409593809 /nfs/dbraw/zinc/59/38/09/409593809.db2.gz BANBDAZKSIJQIO-SFYZADRCSA-N 0 3 186.255 -0.124 20 0 ABADHN C[C@H]1C[C@H](CNC(=O)CN)CCO1 306803553 409594733 /nfs/dbraw/zinc/59/47/33/409594733.db2.gz BANBDAZKSIJQIO-JGVFFNPUSA-N 0 3 186.255 -0.124 20 0 ABADHN C[C@H]1C[C@@H](CNC(=O)CN)CCO1 306803555 409595472 /nfs/dbraw/zinc/59/54/72/409595472.db2.gz BANBDAZKSIJQIO-YUMQZZPRSA-N 0 3 186.255 -0.124 20 0 ABADHN CN(CCCO)CCc1cn[nH]n1 660477136 409600240 /nfs/dbraw/zinc/60/02/40/409600240.db2.gz MHIZBCQIMQHRGR-UHFFFAOYSA-N 0 3 184.243 -0.339 20 0 ABADHN CN(CCc1cn[nH]n1)C1(CO)CC1 660543387 409604474 /nfs/dbraw/zinc/60/44/74/409604474.db2.gz KGFPPGVERZMZTL-UHFFFAOYSA-N 0 3 196.254 -0.196 20 0 ABADHN C[C@H](CO)N(C)CCc1cn[nH]n1 660497540 409605468 /nfs/dbraw/zinc/60/54/68/409605468.db2.gz XXWRLOKWSPQKIS-SSDOTTSWSA-N 0 3 184.243 -0.340 20 0 ABADHN C[C@@H]1[C@H](O)CCN1CCc1cn[nH]n1 660736055 409615987 /nfs/dbraw/zinc/61/59/87/409615987.db2.gz GLDVZGHYJMXLTJ-VXNVDRBHSA-N 0 3 196.254 -0.198 20 0 ABADHN CC1(CN2CCC[C@@H]2C(N)=O)COC1 660734632 409616802 /nfs/dbraw/zinc/61/68/02/409616802.db2.gz BDLOGOWCEUFZEE-MRVPVSSYSA-N 0 3 198.266 -0.027 20 0 ABADHN C[C@@H]1[C@H](O)CCN1CCOCCO 660735118 409618122 /nfs/dbraw/zinc/61/81/22/409618122.db2.gz BBQVGOWRHGYTCE-RKDXNWHRSA-N 0 3 189.255 -0.550 20 0 ABADHN N[C@@H](C(=O)N1CCNCC1)C1CCC1 307201961 409626343 /nfs/dbraw/zinc/62/63/43/409626343.db2.gz CWPUDGDJBMRHBZ-SECBINFHSA-N 0 3 197.282 -0.454 20 0 ABADHN N[C@H](C(=O)N1CCNCC1)C1CCC1 307201963 409627237 /nfs/dbraw/zinc/62/72/37/409627237.db2.gz CWPUDGDJBMRHBZ-VIFPVBQESA-N 0 3 197.282 -0.454 20 0 ABADHN Cc1cn[nH]c1CN[C@@H]1COC[C@@H]1O 307201626 409627285 /nfs/dbraw/zinc/62/72/85/409627285.db2.gz CFPSXQWBCWWHDX-BDAKNGLRSA-N 0 3 197.238 -0.433 20 0 ABADHN C[C@@H]1C[C@H](O)CN1C[C@@H]1CCC(=O)N1 307247098 409628482 /nfs/dbraw/zinc/62/84/82/409628482.db2.gz ZIIRILBDXQXSIB-VGMNWLOBSA-N 0 3 198.266 -0.280 20 0 ABADHN C[C@@H]1C[C@@H](O)CN1C[C@@H]1CCC(=O)N1 307247096 409628815 /nfs/dbraw/zinc/62/88/15/409628815.db2.gz ZIIRILBDXQXSIB-HRDYMLBCSA-N 0 3 198.266 -0.280 20 0 ABADHN COCCN(C)C[C@@H]1COCCO1 661607272 409649065 /nfs/dbraw/zinc/64/90/65/409649065.db2.gz XYBSOWUHWCCCIJ-SECBINFHSA-N 0 3 189.255 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37395559 537816455 /nfs/dbraw/zinc/81/64/55/537816455.db2.gz BFWRAPWYIACWRB-MRVPVSSYSA-N 0 3 198.266 -0.014 20 0 ABADHN C[C@H]1CN(C(=O)CNC2CC2)CCO1 37395560 537817234 /nfs/dbraw/zinc/81/72/34/537817234.db2.gz BFWRAPWYIACWRB-QMMMGPOBSA-N 0 3 198.266 -0.014 20 0 ABADHN COCC(=O)N[C@H]1CCNC[C@H]1F 685946924 537818684 /nfs/dbraw/zinc/81/86/84/537818684.db2.gz XGXOFLXPCCAIIP-RQJHMYQMSA-N 0 3 190.218 -0.551 20 0 ABADHN COCC(=O)N[C@H]1CCNC[C@@H]1F 685946919 537819141 /nfs/dbraw/zinc/81/91/41/537819141.db2.gz XGXOFLXPCCAIIP-BQBZGAKWSA-N 0 3 190.218 -0.551 20 0 ABADHN CC(C)S(=O)(=O)N[C@H]1C[C@@H]1N 37657675 537819206 /nfs/dbraw/zinc/81/92/06/537819206.db2.gz XGEPUVMHIVVTTB-WDSKDSINSA-N 0 3 178.257 -0.586 20 0 ABADHN CC(C)S(=O)(=O)N[C@@H]1C[C@H]1N 37657676 537819845 /nfs/dbraw/zinc/81/98/45/537819845.db2.gz XGEPUVMHIVVTTB-PHDIDXHHSA-N 0 3 178.257 -0.586 20 0 ABADHN COCC(=O)N[C@@H]1CCNC[C@@H]1F 685946920 537819993 /nfs/dbraw/zinc/81/99/93/537819993.db2.gz XGXOFLXPCCAIIP-NKWVEPMBSA-N 0 3 190.218 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-0.117 20 0 ABADHN CN(CCO)CCN1CCOCC1 41392246 537843349 /nfs/dbraw/zinc/84/33/49/537843349.db2.gz PODMZHVFSOFXBA-UHFFFAOYSA-N 0 3 188.271 -0.757 20 0 ABADHN CC(C)N(CCCO)CC(N)=O 48776831 537859859 /nfs/dbraw/zinc/85/98/59/537859859.db2.gz WNGWMNMTRZEJPU-UHFFFAOYSA-N 0 3 174.244 -0.436 20 0 ABADHN CC[C@@H]1CS(=O)(=O)C[C@@H]1N 75118936 537871082 /nfs/dbraw/zinc/87/10/82/537871082.db2.gz OJQYNMKPAVVRSS-RITPCOANSA-N 0 3 163.242 -0.232 20 0 ABADHN CC[C@@H]1CS(=O)(=O)C[C@H]1N 75118942 537871439 /nfs/dbraw/zinc/87/14/39/537871439.db2.gz OJQYNMKPAVVRSS-PHDIDXHHSA-N 0 3 163.242 -0.232 20 0 ABADHN CC[C@H]1CS(=O)(=O)C[C@@H]1N 75118939 537872388 /nfs/dbraw/zinc/87/23/88/537872388.db2.gz OJQYNMKPAVVRSS-WDSKDSINSA-N 0 3 163.242 -0.232 20 0 ABADHN CC[C@H]1CS(=O)(=O)C[C@H]1N 75118945 537872983 /nfs/dbraw/zinc/87/29/83/537872983.db2.gz OJQYNMKPAVVRSS-NTSWFWBYSA-N 0 3 163.242 -0.232 20 0 ABADHN COC[C@@H](N)c1c[nH]nn1 82707727 537885431 /nfs/dbraw/zinc/88/54/31/537885431.db2.gz PGGZWFSAYNBMFS-SCSAIBSYSA-N 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181.243 -0.044 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@H](n2ccnc2)C1 86626545 537933150 /nfs/dbraw/zinc/93/31/50/537933150.db2.gz PURUZSUGXYDGQQ-IONNQARKSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@]1(N)CC[C@@H](n2ccnc2)C1 86626547 537933214 /nfs/dbraw/zinc/93/32/14/537933214.db2.gz PURUZSUGXYDGQQ-APPZFPTMSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@@H](n2cccn2)C1 86626701 537933269 /nfs/dbraw/zinc/93/32/69/537933269.db2.gz YCLXHIKVQLMEGD-VXNVDRBHSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@]1(N)CC[C@H](n2cccn2)C1 86626709 537933377 /nfs/dbraw/zinc/93/33/77/537933377.db2.gz YCLXHIKVQLMEGD-CBAPKCEASA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@H](n2cncn2)C1 86626806 537933876 /nfs/dbraw/zinc/93/38/76/537933876.db2.gz ZWWFZGOADAPHHJ-POYBYMJQSA-N 0 3 195.226 -0.814 20 0 ABADHN NC(=O)[C@]1(N)CC[C@@H](n2cccn2)C1 86626706 537934429 /nfs/dbraw/zinc/93/44/29/537934429.db2.gz YCLXHIKVQLMEGD-APPZFPTMSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@H](n2cccn2)C1 86626703 537934461 /nfs/dbraw/zinc/93/44/61/537934461.db2.gz YCLXHIKVQLMEGD-IONNQARKSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@@H](n2cncn2)C1 86626802 537934768 /nfs/dbraw/zinc/93/47/68/537934768.db2.gz ZWWFZGOADAPHHJ-HTRCEHHLSA-N 0 3 195.226 -0.814 20 0 ABADHN NC(=O)[C@@]1(N)CC[C@@H](n2ccnc2)C1 86626541 537935069 /nfs/dbraw/zinc/93/50/69/537935069.db2.gz PURUZSUGXYDGQQ-VXNVDRBHSA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@]1(N)CC[C@H](n2ccnc2)C1 86626550 537935085 /nfs/dbraw/zinc/93/50/85/537935085.db2.gz PURUZSUGXYDGQQ-CBAPKCEASA-N 0 3 194.238 -0.209 20 0 ABADHN NC(=O)[C@]1(N)CC[C@H](n2cncn2)C1 86626811 537935208 /nfs/dbraw/zinc/93/52/08/537935208.db2.gz ZWWFZGOADAPHHJ-XPUUQOCRSA-N 0 3 195.226 -0.814 20 0 ABADHN NC(=O)[C@]1(N)CC[C@@H](n2cncn2)C1 86626808 537935311 /nfs/dbraw/zinc/93/53/11/537935311.db2.gz ZWWFZGOADAPHHJ-SVRRBLITSA-N 0 3 195.226 -0.814 20 0 ABADHN C[C@@H](CN(C)C)NC(N)=O 96577858 537946086 /nfs/dbraw/zinc/94/60/86/537946086.db2.gz JIBNGUJMHUFNPP-YFKPBYRVSA-N 0 3 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/nfs/dbraw/zinc/95/87/23/537958723.db2.gz YTXLJWMWVSKZLL-PHDIDXHHSA-N 0 3 158.201 -0.602 20 0 ABADHN [NH3+][C@@H]1CCNCC[C@H]1C(=O)[O-] 107220866 537958727 /nfs/dbraw/zinc/95/87/27/537958727.db2.gz YTXLJWMWVSKZLL-PHDIDXHHSA-N 0 3 158.201 -0.602 20 0 ABADHN N[C@H]1CC[NH2+]CC[C@H]1C(=O)[O-] 107220863 537958831 /nfs/dbraw/zinc/95/88/31/537958831.db2.gz YTXLJWMWVSKZLL-RITPCOANSA-N 0 3 158.201 -0.602 20 0 ABADHN [NH3+][C@H]1CCNCC[C@H]1C(=O)[O-] 107220863 537958837 /nfs/dbraw/zinc/95/88/37/537958837.db2.gz YTXLJWMWVSKZLL-RITPCOANSA-N 0 3 158.201 -0.602 20 0 ABADHN C[C@@H](O)CN1CCNC(=O)CC1 108334383 537961313 /nfs/dbraw/zinc/96/13/13/537961313.db2.gz YNRPPUGBASBNFK-SSDOTTSWSA-N 0 3 172.228 -0.811 20 0 ABADHN CN(C)C[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 107461478 537961796 /nfs/dbraw/zinc/96/17/96/537961796.db2.gz VNYSTVCGFYHTHD-SFYZADRCSA-N 0 3 186.255 -0.142 20 0 ABADHN CN(C)C[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 107461482 537962540 /nfs/dbraw/zinc/96/25/40/537962540.db2.gz VNYSTVCGFYHTHD-HTQZYQBOSA-N 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/nfs/dbraw/zinc/24/95/39/1170249539.db2.gz SBRNJPYJPHMIAN-ZETCQYMHSA-N 0 3 173.212 -0.384 20 0 ABADHN CN1CCN(CCc2cn[nH]n2)CC1 1327537762 1170249551 /nfs/dbraw/zinc/24/95/51/1170249551.db2.gz HQWCWZVWUITRJO-UHFFFAOYSA-N 0 3 195.270 -0.405 20 0 ABADHN CN(CCO)C[C@H]1CCC(=O)O1 1327538438 1170249995 /nfs/dbraw/zinc/24/99/95/1170249995.db2.gz SBRNJPYJPHMIAN-SSDOTTSWSA-N 0 3 173.212 -0.384 20 0 ABADHN C[C@H]1CN(Cc2nnc[nH]2)CCN1C 1327555999 1170253011 /nfs/dbraw/zinc/25/30/11/1170253011.db2.gz VLOFUQWWHBEFII-QMMMGPOBSA-N 0 3 195.270 -0.059 20 0 ABADHN C[C@H]1CN(Cc2nc[nH]n2)CCN1C 1327555999 1170253006 /nfs/dbraw/zinc/25/30/06/1170253006.db2.gz VLOFUQWWHBEFII-QMMMGPOBSA-N 0 3 195.270 -0.059 20 0 ABADHN C[C@@H](N)C(=O)N(C)Cc1c[nH]cn1 1327569994 1170253240 /nfs/dbraw/zinc/25/32/40/1170253240.db2.gz LXYCSLNTVGNNCU-ZCFIWIBFSA-N 0 3 182.227 -0.285 20 0 ABADHN C[C@@H](NCCO)c1cnnn1C 1327925856 1170257782 /nfs/dbraw/zinc/25/77/82/1170257782.db2.gz OSEQLVCSPWXUIF-ZCFIWIBFSA-N 0 3 170.216 -0.542 20 0 ABADHN C[C@@H](NCCCO)c1cnnn1C 1327926673 1170258006 /nfs/dbraw/zinc/25/80/06/1170258006.db2.gz UJVNDJFFYBERMD-SSDOTTSWSA-N 0 3 184.243 -0.152 20 0 ABADHN C[C@H](NCCCO)c1cnnn1C 1327926674 1170258409 /nfs/dbraw/zinc/25/84/09/1170258409.db2.gz UJVNDJFFYBERMD-ZETCQYMHSA-N 0 3 184.243 -0.152 20 0 ABADHN C[C@H](NCCO)c1cnnn1C 1327925855 1170258592 /nfs/dbraw/zinc/25/85/92/1170258592.db2.gz OSEQLVCSPWXUIF-LURJTMIESA-N 0 3 170.216 -0.542 20 0 ABADHN CCn1nc(C)c(CNC(=O)CN)n1 1328525833 1170264425 /nfs/dbraw/zinc/26/44/25/1170264425.db2.gz UPNVMMAUCWILEK-UHFFFAOYSA-N 0 3 197.242 -0.819 20 0 ABADHN C[C@H](N)C(=O)N(C)c1ccn(C)n1 1329561517 1170269694 /nfs/dbraw/zinc/26/96/94/1170269694.db2.gz KJVQUVKMEYTKQZ-LURJTMIESA-N 0 3 182.227 -0.270 20 0 ABADHN C[C@H](N)c1cn([C@H]2CCOC2=O)nn1 1329692522 1170271047 /nfs/dbraw/zinc/27/10/47/1170271047.db2.gz LAXFJWOEXQNVLH-FSPLSTOPSA-N 0 3 196.210 -0.214 20 0 ABADHN c1nncn1CN1C[C@H]2COC[C@H]2C1 1329674183 1170271601 /nfs/dbraw/zinc/27/16/01/1170271601.db2.gz WJAPNKNOBGYVPJ-DTORHVGOSA-N 0 3 194.238 -0.186 20 0 ABADHN C[C@@H](N)c1cn([C@@H]2CCOC2=O)nn1 1329692523 1170272089 /nfs/dbraw/zinc/27/20/89/1170272089.db2.gz LAXFJWOEXQNVLH-IYSWYEEDSA-N 0 3 196.210 -0.214 20 0 ABADHN C[C@@H](N)c1cn([C@H]2CCOC2=O)nn1 1329692525 1170272108 /nfs/dbraw/zinc/27/21/08/1170272108.db2.gz LAXFJWOEXQNVLH-VDTYLAMSSA-N 0 3 196.210 -0.214 20 0 ABADHN C[C@H](N)c1cn([C@@H]2CCOC2=O)nn1 1329692520 1170272291 /nfs/dbraw/zinc/27/22/91/1170272291.db2.gz LAXFJWOEXQNVLH-CAHLUQPWSA-N 0 3 196.210 -0.214 20 0 ABADHN COC(=O)CCCn1cc(CN)nn1 1330035454 1170273557 /nfs/dbraw/zinc/27/35/57/1170273557.db2.gz BVEXUVBXYVYTHX-UHFFFAOYSA-N 0 3 198.226 -0.310 20 0 ABADHN C[C@H](C(=O)NCc1nnc[n-]1)[NH+](C)C 1330219931 1170276147 /nfs/dbraw/zinc/27/61/47/1170276147.db2.gz FVVBBDHYWJZPNY-ZCFIWIBFSA-N 0 3 197.242 -0.629 20 0 ABADHN CC[C@@H](C(N)=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 1330202668 1170276633 /nfs/dbraw/zinc/27/66/33/1170276633.db2.gz NTWFDGPATMPPMV-KDXUFGMBSA-N 0 3 198.266 -0.580 20 0 ABADHN CC[C@H](C(N)=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 1330202669 1170277372 /nfs/dbraw/zinc/27/73/72/1170277372.db2.gz NTWFDGPATMPPMV-RYPBNFRJSA-N 0 3 198.266 -0.580 20 0 ABADHN CN(Cc1c[nH]cn1)C(=O)C1(N)CC1 1330595885 1170280053 /nfs/dbraw/zinc/28/00/53/1170280053.db2.gz XQWOWZFNJNLCHF-UHFFFAOYSA-N 0 3 194.238 -0.141 20 0 ABADHN OC[C@@H]1C[C@H](O)CN1Cc1cnc[nH]1 1331518307 1170292154 /nfs/dbraw/zinc/29/21/54/1170292154.db2.gz CTIQGOQYKYFHEE-IUCAKERBSA-N 0 3 197.238 -0.663 20 0 ABADHN C[C@@H](Cn1cncn1)N[C@H](C)C(N)=O 1331727834 1170296222 /nfs/dbraw/zinc/29/62/22/1170296222.db2.gz JOZJPFMVOVLPSW-NKWVEPMBSA-N 0 3 197.242 -0.870 20 0 ABADHN C[C@H](Cn1cncn1)N[C@H](C)C(N)=O 1331727835 1170296375 /nfs/dbraw/zinc/29/63/75/1170296375.db2.gz JOZJPFMVOVLPSW-RNFRBKRXSA-N 0 3 197.242 -0.870 20 0 ABADHN C[C@@H](O)[C@@H](CO)NCc1cnc[nH]1 1332334695 1170303539 /nfs/dbraw/zinc/30/35/39/1170303539.db2.gz DXTJNOBUFDCDFQ-HTRCEHHLSA-N 0 3 185.227 -0.759 20 0 ABADHN Cc1cc(C[C@H](C)NC(=O)CN)[nH]n1 1332449513 1170306494 /nfs/dbraw/zinc/30/64/94/1170306494.db2.gz GSFLSQMTLWYNOP-LURJTMIESA-N 0 3 196.254 -0.276 20 0 ABADHN Cc1cc(C[C@@H](C)NC(=O)CN)[nH]n1 1332449516 1170307394 /nfs/dbraw/zinc/30/73/94/1170307394.db2.gz GSFLSQMTLWYNOP-ZCFIWIBFSA-N 0 3 196.254 -0.276 20 0 ABADHN C[C@@H](N)c1cn(-c2cnnn2C)nn1 1333056697 1170315499 /nfs/dbraw/zinc/31/54/99/1170315499.db2.gz SIWQZEPZNZJENT-RXMQYKEDSA-N 0 3 193.214 -0.585 20 0 ABADHN C[C@H](N)c1cn(-c2cnnn2C)nn1 1333056699 1170315949 /nfs/dbraw/zinc/31/59/49/1170315949.db2.gz SIWQZEPZNZJENT-YFKPBYRVSA-N 0 3 193.214 -0.585 20 0 ABADHN C[C@H](N)c1cn(Cc2c[nH]nn2)nn1 1333119877 1170317403 /nfs/dbraw/zinc/31/74/03/1170317403.db2.gz CPZYINXCXHBBIF-YFKPBYRVSA-N 0 3 193.214 -0.536 20 0 ABADHN C[C@@H](N)c1cn(Cc2c[nH]nn2)nn1 1333119875 1170318093 /nfs/dbraw/zinc/31/80/93/1170318093.db2.gz CPZYINXCXHBBIF-RXMQYKEDSA-N 0 3 193.214 -0.536 20 0 ABADHN CC(=O)CNC1(CO)CCOCC1 1333019135 1170318549 /nfs/dbraw/zinc/31/85/49/1170318549.db2.gz MQXUGXFEVLZANV-UHFFFAOYSA-N 0 3 187.239 -0.294 20 0 ABADHN C[C@H](O)CCNC1(C(N)=O)CC1 1333580939 1170324820 /nfs/dbraw/zinc/32/48/20/1170324820.db2.gz AQDAWOUKLLZBSB-LURJTMIESA-N 0 3 172.228 -0.635 20 0 ABADHN CC(C)[C@@H](CO)NCc1nc[nH]n1 1333586182 1170326048 /nfs/dbraw/zinc/32/60/48/1170326048.db2.gz GYTALTBYOBKAMO-SSDOTTSWSA-N 0 3 184.243 -0.089 20 0 ABADHN C[C@@H](O)CCNC1(C(N)=O)CC1 1333580944 1170326532 /nfs/dbraw/zinc/32/65/32/1170326532.db2.gz AQDAWOUKLLZBSB-ZCFIWIBFSA-N 0 3 172.228 -0.635 20 0 ABADHN CCn1nccc1CNC(=O)CN 1333656863 1170329359 /nfs/dbraw/zinc/32/93/59/1170329359.db2.gz YPVMJCMQIJFBQU-UHFFFAOYSA-N 0 3 182.227 -0.522 20 0 ABADHN C[C@H](CCO)NC1(C(N)=O)CC1 1334108136 1170337010 /nfs/dbraw/zinc/33/70/10/1170337010.db2.gz IYJLEKDRAOSMJG-ZCFIWIBFSA-N 0 3 172.228 -0.635 20 0 ABADHN C[C@@H](CCO)NC1(C(N)=O)CC1 1334108130 1170337021 /nfs/dbraw/zinc/33/70/21/1170337021.db2.gz IYJLEKDRAOSMJG-LURJTMIESA-N 0 3 172.228 -0.635 20 0 ABADHN CCC[C@H](NCCC(N)=O)C(N)=O 1335423378 1170355269 /nfs/dbraw/zinc/35/52/69/1170355269.db2.gz ZBYKPVGYQAGXPW-LURJTMIESA-N 0 3 187.243 -0.895 20 0 ABADHN CN(C)C1CN(c2ncc(O)cn2)C1 1336574321 1170374583 /nfs/dbraw/zinc/37/45/83/1170374583.db2.gz IBERHEDCIVLHPK-UHFFFAOYSA-N 0 3 194.238 -0.068 20 0 ABADHN CCn1ncc(CNC(=O)[C@@H](C)N)n1 1336732778 1170378682 /nfs/dbraw/zinc/37/86/82/1170378682.db2.gz TXNWRLSDYGEDAA-ZCFIWIBFSA-N 0 3 197.242 -0.739 20 0 ABADHN CNC(=O)CNC[C@H](O)CSC 1336733756 1170379716 /nfs/dbraw/zinc/37/97/16/1170379716.db2.gz RJGIGNXGJORSMM-LURJTMIESA-N 0 3 192.284 -0.954 20 0 ABADHN CNC(=O)CNC[C@@H](O)CSC 1336733757 1170379865 /nfs/dbraw/zinc/37/98/65/1170379865.db2.gz RJGIGNXGJORSMM-ZCFIWIBFSA-N 0 3 192.284 -0.954 20 0 ABADHN CN1CCCC[C@H]1CNC(=O)CO 1337479232 1170393256 /nfs/dbraw/zinc/39/32/56/1170393256.db2.gz ITPFSSNQBHXPOB-QMMMGPOBSA-N 0 3 186.255 -0.421 20 0 ABADHN CN1CCCC[C@@H]1CNC(=O)CO 1337479231 1170393633 /nfs/dbraw/zinc/39/36/33/1170393633.db2.gz ITPFSSNQBHXPOB-MRVPVSSYSA-N 0 3 186.255 -0.421 20 0 ABADHN CO[N-]C(=O)C[C@]1(O)CCC[NH2+]C1 1340129976 1170424694 /nfs/dbraw/zinc/42/46/94/1170424694.db2.gz WXLXATMDUZMWSW-MRVPVSSYSA-N 0 3 188.227 -0.831 20 0 ABADHN CC(C)[C@H](CNC(=O)[C@@H](C)N)ON 1340364788 1170424972 /nfs/dbraw/zinc/42/49/72/1170424972.db2.gz VTSBFMRYRDYWRS-RQJHMYQMSA-N 0 3 189.259 -0.635 20 0 ABADHN CC(C)[C@@H](CNC(=O)[C@@H](C)N)ON 1340364787 1170425571 /nfs/dbraw/zinc/42/55/71/1170425571.db2.gz VTSBFMRYRDYWRS-RNFRBKRXSA-N 0 3 189.259 -0.635 20 0 ABADHN CO[N-]C(=O)C[C@@]1(O)CCC[NH2+]C1 1340129977 1170426650 /nfs/dbraw/zinc/42/66/50/1170426650.db2.gz WXLXATMDUZMWSW-QMMMGPOBSA-N 0 3 188.227 -0.831 20 0 ABADHN CN(CC1(C)COC1)[C@H]1CCNC1=O 1341211322 1170432694 /nfs/dbraw/zinc/43/26/94/1170432694.db2.gz IEOALSUWSUJXHP-QMMMGPOBSA-N 0 3 198.266 -0.157 20 0 ABADHN COC(=O)[C@@H]1CC[C@@H]1NC(=O)CN 1341272669 1170432779 /nfs/dbraw/zinc/43/27/79/1170432779.db2.gz GCSRRQZPHPEIRE-RITPCOANSA-N 0 3 186.211 -0.987 20 0 ABADHN CN(CC1(C)COC1)[C@@H]1CCNC1=O 1341211321 1170433531 /nfs/dbraw/zinc/43/35/31/1170433531.db2.gz IEOALSUWSUJXHP-MRVPVSSYSA-N 0 3 198.266 -0.157 20 0 ABADHN C[C@@H](N)C(=O)N1CCn2ccnc21 1341287673 1170434925 /nfs/dbraw/zinc/43/49/25/1170434925.db2.gz HQPFXSBNURYTQC-ZCFIWIBFSA-N 0 3 180.211 -0.423 20 0 ABADHN NCC(=O)N[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 1341387303 1170435786 /nfs/dbraw/zinc/43/57/86/1170435786.db2.gz AEJQAHHLZSTYNG-ALXXOCQFSA-N 0 3 182.223 -0.763 20 0 ABADHN CCOCCOCCNC(=O)CN 1341328581 1170436079 /nfs/dbraw/zinc/43/60/79/1170436079.db2.gz PHICTDCYZJZWBO-UHFFFAOYSA-N 0 3 190.243 -0.886 20 0 ABADHN Cc1noc(C2(NC(=O)CN)CC2)n1 1341520612 1170436752 /nfs/dbraw/zinc/43/67/52/1170436752.db2.gz FUHAPSXNAJTRBE-UHFFFAOYSA-N 0 3 196.210 -0.558 20 0 ABADHN C[C@H]1CCOCCN1C(=O)CN 1341452494 1170436820 /nfs/dbraw/zinc/43/68/20/1170436820.db2.gz BFOXPOKEDCLLSK-ZETCQYMHSA-N 0 3 172.228 -0.418 20 0 ABADHN C[C@@H]1CCOCCN1C(=O)CN 1341452492 1170437874 /nfs/dbraw/zinc/43/78/74/1170437874.db2.gz BFOXPOKEDCLLSK-SSDOTTSWSA-N 0 3 172.228 -0.418 20 0 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1574025786 1170680045 /nfs/dbraw/zinc/68/00/45/1170680045.db2.gz ARTSSIJURLMZAC-SCSAIBSYSA-N 0 3 184.199 -0.296 20 0 ABADHN CC[C@@H]1CN(C)CCN1C(=O)[C@H](C)N 1574075739 1170680076 /nfs/dbraw/zinc/68/00/76/1170680076.db2.gz KVNZYBDGDZZQEG-DTWKUNHWSA-N 0 3 199.298 -0.114 20 0 ABADHN CC(C)(C)[C@H](N)C(=O)Nn1cnnc1 1574068205 1170680128 /nfs/dbraw/zinc/68/01/28/1170680128.db2.gz XPZJCLLVOYCQBK-ZCFIWIBFSA-N 0 3 197.242 -0.278 20 0 ABADHN COCC[C@H](N)C(=O)Nc1cn[nH]n1 1573978238 1170680208 /nfs/dbraw/zinc/68/02/08/1170680208.db2.gz PSLGRRBRPYOIGS-YFKPBYRVSA-N 0 3 199.214 -0.893 20 0 ABADHN C[C@H]1[C@@H](C)N(C)CCN1C(=O)CN 1574074440 1170680360 /nfs/dbraw/zinc/68/03/60/1170680360.db2.gz USOTWEICQHYMOB-SFYZADRCSA-N 0 3 185.271 -0.504 20 0 ABADHN C[NH2+]CCC(=O)Nc1nnc(OC)[n-]1 1574078807 1170681051 /nfs/dbraw/zinc/68/10/51/1170681051.db2.gz CBMMFQNTSVVZLA-UHFFFAOYSA-N 0 3 199.214 -0.639 20 0 ABADHN C[NH2+]CCC(=O)Nc1n[n-]c(OC)n1 1574078807 1170681054 /nfs/dbraw/zinc/68/10/54/1170681054.db2.gz 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174.219 -0.054 20 0 ABADHN CC(C)(NC(=O)CN)c1ncon1 1575368772 1170687801 /nfs/dbraw/zinc/68/78/01/1170687801.db2.gz DQESCKJDWSQQGI-UHFFFAOYSA-N 0 3 184.199 -0.620 20 0 ABADHN CC(C)(O)[C@H](N)C(=O)Nn1cccn1 1575386540 1170688193 /nfs/dbraw/zinc/68/81/93/1170688193.db2.gz HMJXVTCNFOGYQA-ZCFIWIBFSA-N 0 3 198.226 -0.949 20 0 ABADHN CC(C)n1nnc(NC(=O)[C@@H](C)N)n1 1575910183 1170691930 /nfs/dbraw/zinc/69/19/30/1170691930.db2.gz WANGLEIZEFLTDP-RXMQYKEDSA-N 0 3 198.230 -0.460 20 0 ABADHN C[C@@H](N)C(=O)N[C@H]1CCn2ccnc21 1576086549 1170692988 /nfs/dbraw/zinc/69/29/88/1170692988.db2.gz VICBBFVRNAIBCZ-RQJHMYQMSA-N 0 3 194.238 -0.209 20 0 ABADHN C[C@@H](N)C(=O)N1CC[C@@]2(O)C[C@H]2C1 1576085527 1170693197 /nfs/dbraw/zinc/69/31/97/1170693197.db2.gz KYIXLRKTXMBSSQ-BKPPORCPSA-N 0 3 184.239 -0.683 20 0 ABADHN C[C@H](N)C(=O)NC[C@H]1CCCC1=O 1576085941 1170693363 /nfs/dbraw/zinc/69/33/63/1170693363.db2.gz NPIISRXFMRZYPG-NKWVEPMBSA-N 0 3 184.239 -0.181 20 0 ABADHN C[C@H](N)C(=O)N[C@H]1CCn2ccnc21 1576086542 1170693434 /nfs/dbraw/zinc/69/34/34/1170693434.db2.gz VICBBFVRNAIBCZ-BQBZGAKWSA-N 0 3 194.238 -0.209 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21 1576084368 1170693585 /nfs/dbraw/zinc/69/35/85/1170693585.db2.gz ALFNMFHDLBJCIV-RBXMUDONSA-N 0 3 198.266 -0.295 20 0 ABADHN C[C@H](N)C(=O)NC[C@H](C)c1ncon1 1576029367 1170693813 /nfs/dbraw/zinc/69/38/13/1170693813.db2.gz LXWWAXHXEQYZMW-WDSKDSINSA-N 0 3 198.226 -0.364 20 0 ABADHN C[C@H](N)C(=O)NC[C@@H]1CCCC1=O 1576085940 1170693851 /nfs/dbraw/zinc/69/38/51/1170693851.db2.gz NPIISRXFMRZYPG-BQBZGAKWSA-N 0 3 184.239 -0.181 20 0 ABADHN C[C@@H](N)C(=O)NC[C@@H](C)c1ncon1 1576085592 1170693941 /nfs/dbraw/zinc/69/39/41/1170693941.db2.gz LXWWAXHXEQYZMW-PHDIDXHHSA-N 0 3 198.226 -0.364 20 0 ABADHN C[C@H](N)C(=O)N(C)CCc1ncon1 1576084904 1170694050 /nfs/dbraw/zinc/69/40/50/1170694050.db2.gz HREZSIIPHKXNDU-LURJTMIESA-N 0 3 198.226 -0.582 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@@]2(O)C[C@H]2C1 1576085526 1170694071 /nfs/dbraw/zinc/69/40/71/1170694071.db2.gz KYIXLRKTXMBSSQ-ACLDMZEESA-N 0 3 184.239 -0.683 20 0 ABADHN C[C@@H](N)C(=O)Nc1cc(CO)ccn1 1576088493 1170694157 /nfs/dbraw/zinc/69/41/57/1170694157.db2.gz PHVDIWHIAVJIKG-ZCFIWIBFSA-N 0 3 195.222 -0.140 20 0 ABADHN C[C@@H](N)C(=O)N(C)CCc1ncon1 1576084905 1170694398 /nfs/dbraw/zinc/69/43/98/1170694398.db2.gz HREZSIIPHKXNDU-ZCFIWIBFSA-N 0 3 198.226 -0.582 20 0 ABADHN C[C@@H](N)C(=O)NC1(c2ncon2)CC1 1576084331 1170694410 /nfs/dbraw/zinc/69/44/10/1170694410.db2.gz AEMJLZLAIDBLPI-RXMQYKEDSA-N 0 3 196.210 -0.478 20 0 ABADHN C[C@H]1[C@@H](O)CCN1C(=O)[C@@H](C)N 1576086234 1170694533 /nfs/dbraw/zinc/69/45/33/1170694533.db2.gz PQSWYGJGFGDDHT-VQVTYTSYSA-N 0 3 172.228 -0.685 20 0 ABADHN C[C@H](N)C(=O)NC(C)(C)c1ncon1 1576085563 1170694629 /nfs/dbraw/zinc/69/46/29/1170694629.db2.gz LOWNZKZONKOSCK-YFKPBYRVSA-N 0 3 198.226 -0.232 20 0 ABADHN C[C@H](N)C(=O)NC1(c2ncon2)CC1 1576084336 1170694652 /nfs/dbraw/zinc/69/46/52/1170694652.db2.gz AEMJLZLAIDBLPI-YFKPBYRVSA-N 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/nfs/dbraw/zinc/07/88/59/573078859.db2.gz QWMBDSGOVKTPEX-RITPCOANSA-N 0 3 142.202 -0.127 20 0 ABADHN CN(CCC[NH3+])CC(=O)[O-] 82505144 573079560 /nfs/dbraw/zinc/07/95/60/573079560.db2.gz ORSDUKBOFJDQEI-UHFFFAOYSA-N 0 3 146.190 -0.648 20 0 ABADHN C[N@H+](CCCN)CC(=O)[O-] 82505144 573079565 /nfs/dbraw/zinc/07/95/65/573079565.db2.gz ORSDUKBOFJDQEI-UHFFFAOYSA-N 0 3 146.190 -0.648 20 0 ABADHN C[N@@H+](CCCN)CC(=O)[O-] 82505144 573079571 /nfs/dbraw/zinc/07/95/71/573079571.db2.gz ORSDUKBOFJDQEI-UHFFFAOYSA-N 0 3 146.190 -0.648 20 0 ABADHN [NH3+]CCN1CCCC[C@@H]1C(=O)[O-] 82505153 573079881 /nfs/dbraw/zinc/07/98/81/573079881.db2.gz USJRDFKXQSNKMP-SSDOTTSWSA-N 0 3 172.228 -0.116 20 0 ABADHN C[C@H]1CC(=O)N[C@@H](C)CN1 104618483 573079988 /nfs/dbraw/zinc/07/99/88/573079988.db2.gz QWMBDSGOVKTPEX-WDSKDSINSA-N 0 3 142.202 -0.127 20 0 ABADHN NCC(=O)NCC(=O)OCC1CC1 308497737 573086149 /nfs/dbraw/zinc/08/61/49/573086149.db2.gz DYAZSAQQSMYJJR-UHFFFAOYSA-N 0 3 186.211 -0.986 20 0 ABADHN CN(C)CCN(C)C(N)=O 82540749 573090690 /nfs/dbraw/zinc/09/06/90/573090690.db2.gz ZQGDDVMOHOKDFO-UHFFFAOYSA-N 0 3 145.206 -0.442 20 0 ABADHN CO[N-]C(=O)C[C@@H]1C[NH2+]CCO1 85620410 573094900 /nfs/dbraw/zinc/09/49/00/573094900.db2.gz XFLXPUSCJBFLKR-ZCFIWIBFSA-N 0 3 174.200 -0.958 20 0 ABADHN CO[N-]C(=O)C[C@H]1C[NH2+]CCO1 85620414 573095677 /nfs/dbraw/zinc/09/56/77/573095677.db2.gz XFLXPUSCJBFLKR-LURJTMIESA-N 0 3 174.200 -0.958 20 0 ABADHN N#CN1CCNCC1 104631022 573095969 /nfs/dbraw/zinc/09/59/69/573095969.db2.gz DJDBLBBSUAQYAA-UHFFFAOYSA-N 0 3 111.148 -0.627 20 0 ABADHN Cc1cn[nH]c1CN[C@H](C)C(N)=O 308258046 573101388 /nfs/dbraw/zinc/10/13/88/573101388.db2.gz MBDGWNZUIQJFBT-ZCFIWIBFSA-N 0 3 182.227 -0.318 20 0 ABADHN NC(=O)[C@@H](N)[C@H]1CCCOC1 82581456 573107966 /nfs/dbraw/zinc/10/79/66/573107966.db2.gz VPUVDCLMUGGFNL-WDSKDSINSA-N 0 3 158.201 -0.774 20 0 ABADHN NC(=O)[C@H](N)[C@H]1CCCOC1 82581458 573109250 /nfs/dbraw/zinc/10/92/50/573109250.db2.gz VPUVDCLMUGGFNL-NTSWFWBYSA-N 0 3 158.201 -0.774 20 0 ABADHN NC(=O)[C@H](N)[C@@H]1CCCOC1 82581459 573110951 /nfs/dbraw/zinc/11/09/51/573110951.db2.gz VPUVDCLMUGGFNL-PHDIDXHHSA-N 0 3 158.201 -0.774 20 0 ABADHN NC1CN(C(=O)C2CCC2)C1 82590390 573115460 /nfs/dbraw/zinc/11/54/60/573115460.db2.gz HGHTZYAFSLWMBB-UHFFFAOYSA-N 0 3 154.213 -0.044 20 0 ABADHN CC[C@@H](CO)N(C)[C@@H]1COC[C@H]1O 687954928 573116605 /nfs/dbraw/zinc/11/66/05/573116605.db2.gz MYZRZSJWCJAGQP-DJLDLDEBSA-N 0 3 189.255 -0.551 20 0 ABADHN Cc1noc(CCCNC(=O)CN)n1 393657687 573122466 /nfs/dbraw/zinc/12/24/66/573122466.db2.gz VTAWLTFXLUSJQA-UHFFFAOYSA-N 0 3 198.226 -0.614 20 0 ABADHN CN(C)CCn1ccc(=O)[nH]c1=O 82614935 573124594 /nfs/dbraw/zinc/12/45/94/573124594.db2.gz TWULFMWKDCZQKO-UHFFFAOYSA-N 0 3 183.211 -0.902 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@@](C)(C(N)=O)C1 235494146 573142045 /nfs/dbraw/zinc/14/20/45/573142045.db2.gz PTWFGJHSWCSGLK-IMTBSYHQSA-N 0 3 199.254 -0.943 20 0 ABADHN C[C@H](N)C(=O)N1CC[C@](C)(C(N)=O)C1 235494364 573142232 /nfs/dbraw/zinc/14/22/32/573142232.db2.gz 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/nfs/dbraw/zinc/17/13/49/573171349.db2.gz GXTNTCRKKIARDR-RNJXMRFFSA-N 0 3 188.271 -0.143 20 0 ABADHN CC[C@H](C)[C@H](NC[C@H](C)O)C(N)=O 308290771 573171991 /nfs/dbraw/zinc/17/19/91/573171991.db2.gz GXTNTCRKKIARDR-FXQIFTODSA-N 0 3 188.271 -0.143 20 0 ABADHN O=C(CN[C@H](CO)C1CC1)NC1CC1 308509259 573178386 /nfs/dbraw/zinc/17/83/86/573178386.db2.gz IEEQNJQZFMVZTP-SECBINFHSA-N 0 3 198.266 -0.375 20 0 ABADHN CCC(=O)N[C@@H]1CCN(CCO)C1 308306384 573196421 /nfs/dbraw/zinc/19/64/21/573196421.db2.gz OQPAPHJKGVCITN-MRVPVSSYSA-N 0 3 186.255 -0.421 20 0 ABADHN Cc1nnc(COC2CNC2)n1C 235955383 573206479 /nfs/dbraw/zinc/20/64/79/573206479.db2.gz MPNGIOYRZCEGPA-UHFFFAOYSA-N 0 3 182.227 -0.388 20 0 ABADHN c1nnc2n1CNCC2 115828623 573223857 /nfs/dbraw/zinc/22/38/57/573223857.db2.gz OHLLZINJQNOHDD-UHFFFAOYSA-N 0 3 124.147 -0.619 20 0 ABADHN CN1CCO[C@@H](COC2CNC2)C1 86006678 573227378 /nfs/dbraw/zinc/22/73/78/573227378.db2.gz ORHILNQRUCQIEU-SECBINFHSA-N 0 3 186.255 -0.695 20 0 ABADHN CCO[N-]C(=O)[C@H](C)C[NH2+]C 86069986 573241190 /nfs/dbraw/zinc/24/11/90/573241190.db2.gz OJLAWSVCVQHCGH-ZCFIWIBFSA-N 0 3 160.217 -0.090 20 0 ABADHN COc1nnccc1CN 116118611 573242526 /nfs/dbraw/zinc/24/25/26/573242526.db2.gz MHVFADAQUFNETM-UHFFFAOYSA-N 0 3 139.158 -0.056 20 0 ABADHN CNCC(=O)N(C)c1cnn(C)c1 308853959 573251402 /nfs/dbraw/zinc/25/14/02/573251402.db2.gz JHSZSFXFQMRPTF-UHFFFAOYSA-N 0 3 182.227 -0.398 20 0 ABADHN CN(CCO)CCOC(=O)N(C)C 308328662 573256109 /nfs/dbraw/zinc/25/61/09/573256109.db2.gz HKKDHEZRFKNTFR-UHFFFAOYSA-N 0 3 190.243 -0.391 20 0 ABADHN CCNCC(=O)NCc1cc(C)n[nH]1 308854434 573257534 /nfs/dbraw/zinc/25/75/34/573257534.db2.gz KMTLRSNMYBEGJU-UHFFFAOYSA-N 0 3 196.254 -0.056 20 0 ABADHN Cn1ccnc1COC1CNC1 236063281 573264107 /nfs/dbraw/zinc/26/41/07/573264107.db2.gz UWSVRAYWEWNNSN-UHFFFAOYSA-N 0 3 167.212 -0.092 20 0 ABADHN OCCCCN(CCO)CCO 40750806 573279801 /nfs/dbraw/zinc/27/98/01/573279801.db2.gz SEFUKCQPRQAMAD-UHFFFAOYSA-N 0 3 177.244 -0.955 20 0 ABADHN Cc1n[nH]cc1CCCNC(=O)CN 50183087 573280419 /nfs/dbraw/zinc/28/04/19/573280419.db2.gz ANEMFARRBUGFSO-UHFFFAOYSA-N 0 3 196.254 -0.274 20 0 ABADHN CC[S@@](=O)CCNCCC(N)=O 217332013 573304763 /nfs/dbraw/zinc/30/47/63/573304763.db2.gz ZYNYEUOAILCOTH-GFCCVEGCSA-N 0 3 192.284 -0.780 20 0 ABADHN CC[S@](=O)CCNCCC(N)=O 217332014 573306646 /nfs/dbraw/zinc/30/66/46/573306646.db2.gz ZYNYEUOAILCOTH-LBPRGKRZSA-N 0 3 192.284 -0.780 20 0 ABADHN Cn1ccc(COC2CNC2)n1 117050285 573322338 /nfs/dbraw/zinc/32/23/38/573322338.db2.gz NGVACFKQASFIBG-UHFFFAOYSA-N 0 3 167.212 -0.092 20 0 ABADHN COC[C@H](CO)NCc1cc(C)[nH]n1 308554966 573340697 /nfs/dbraw/zinc/34/06/97/573340697.db2.gz YWDNFVQPBZZXAD-VIFPVBQESA-N 0 3 199.254 -0.185 20 0 ABADHN COC[C@@H](CO)NCc1cc(C)[nH]n1 308554964 573341293 /nfs/dbraw/zinc/34/12/93/573341293.db2.gz YWDNFVQPBZZXAD-SECBINFHSA-N 0 3 199.254 -0.185 20 0 ABADHN CCN(C[C@H](O)CO)C1CC1 132801957 573345708 /nfs/dbraw/zinc/34/57/08/573345708.db2.gz PWMPLIKAEZKBFY-QMMMGPOBSA-N 0 3 159.229 -0.176 20 0 ABADHN C[C@H](CO)N(C)CCO 107115124 573346459 /nfs/dbraw/zinc/34/64/59/573346459.db2.gz KOVQQOMROOKART-ZCFIWIBFSA-N 0 3 133.191 -0.709 20 0 ABADHN C[C@@H](CCO)NCC(=O)N(C)C 132922113 573349266 /nfs/dbraw/zinc/34/92/66/573349266.db2.gz AHKMQWBWTCSSMF-ZETCQYMHSA-N 0 3 174.244 -0.565 20 0 ABADHN C[C@@H](CCO)N[C@H](C)C(=O)N(C)C 132897289 573349305 /nfs/dbraw/zinc/34/93/05/573349305.db2.gz FEGCRNIRLCDMJC-JGVFFNPUSA-N 0 3 188.271 -0.176 20 0 ABADHN C[C@@H](CCO)NCCS(C)(=O)=O 132880878 573358017 /nfs/dbraw/zinc/35/80/17/573358017.db2.gz PQYCAVSWSZPDEC-ZETCQYMHSA-N 0 3 195.284 -0.609 20 0 ABADHN C[C@H](CCO)NCCS(C)(=O)=O 132881114 573358553 /nfs/dbraw/zinc/35/85/53/573358553.db2.gz PQYCAVSWSZPDEC-SSDOTTSWSA-N 0 3 195.284 -0.609 20 0 ABADHN CCNC(=O)[C@H](C)N[C@H](C)CCO 133038371 573364849 /nfs/dbraw/zinc/36/48/49/573364849.db2.gz HJRJLFYOTHKYMY-SFYZADRCSA-N 0 3 188.271 -0.129 20 0 ABADHN CCNC(=O)[C@@H](C)N[C@H](C)CCO 133038192 573364916 /nfs/dbraw/zinc/36/49/16/573364916.db2.gz HJRJLFYOTHKYMY-HTQZYQBOSA-N 0 3 188.271 -0.129 20 0 ABADHN CCNC(=O)[C@H](C)N[C@@H](C)CCO 133038012 573365029 /nfs/dbraw/zinc/36/50/29/573365029.db2.gz HJRJLFYOTHKYMY-YUMQZZPRSA-N 0 3 188.271 -0.129 20 0 ABADHN C[C@H](CCO)N[C@H](C)C(N)=O 133113472 573371895 /nfs/dbraw/zinc/37/18/95/573371895.db2.gz UFEFCVLCPCWDNF-PHDIDXHHSA-N 0 3 160.217 -0.779 20 0 ABADHN CCN(C)C(=O)CN[C@H](C)CCO 132939822 573372032 /nfs/dbraw/zinc/37/20/32/573372032.db2.gz DTNMCCUCSDWTGI-MRVPVSSYSA-N 0 3 188.271 -0.175 20 0 ABADHN C[C@H](CCO)NCC(=O)NC1CC1 133087512 573373825 /nfs/dbraw/zinc/37/38/25/573373825.db2.gz FBFGRCUAQHHGCK-SSDOTTSWSA-N 0 3 186.255 -0.375 20 0 ABADHN Cc1nn[nH]c1C(=O)NCCN(C)C 74702637 573376155 /nfs/dbraw/zinc/37/61/55/573376155.db2.gz LSOKQNUDRDWREG-UHFFFAOYSA-N 0 3 197.242 -0.595 20 0 ABADHN CN(C)CCNC(=O)CN1CCCC1 74693480 573376812 /nfs/dbraw/zinc/37/68/12/573376812.db2.gz IQPUDGGTATVAIH-UHFFFAOYSA-N 0 3 199.298 -0.240 20 0 ABADHN Cc1nonc1C(=O)NCCN(C)C 74703213 573377510 /nfs/dbraw/zinc/37/75/10/573377510.db2.gz LAZDPDNDYAEKFB-UHFFFAOYSA-N 0 3 198.226 -0.331 20 0 ABADHN CCNCC(=O)N[C@H](C)CCO 133157279 573377528 /nfs/dbraw/zinc/37/75/28/573377528.db2.gz XEKQWGZPZULNOP-SSDOTTSWSA-N 0 3 174.244 -0.517 20 0 ABADHN CC(C)NCC(=O)N[C@H](C)CCO 133173966 573381601 /nfs/dbraw/zinc/38/16/01/573381601.db2.gz VFLVSZCUICRNGN-MRVPVSSYSA-N 0 3 188.271 -0.129 20 0 ABADHN CC(C)[C@@H](N)C(=O)N[C@H](C)CCO 133192160 573385192 /nfs/dbraw/zinc/38/51/92/573385192.db2.gz SUUNFPGBOQHIBS-HTQZYQBOSA-N 0 3 188.271 -0.143 20 0 ABADHN CC(C)[C@@H](N)C(=O)N[C@@H](C)CCO 133191770 573386706 /nfs/dbraw/zinc/38/67/06/573386706.db2.gz SUUNFPGBOQHIBS-JGVFFNPUSA-N 0 3 188.271 -0.143 20 0 ABADHN CC(C)[C@H](N)C(=O)N[C@H](C)CCO 133191969 573387368 /nfs/dbraw/zinc/38/73/68/573387368.db2.gz SUUNFPGBOQHIBS-SFYZADRCSA-N 0 3 188.271 -0.143 20 0 ABADHN CNCC(=O)N[C@H](C)CCO 133193401 573387412 /nfs/dbraw/zinc/38/74/12/573387412.db2.gz TYMSCSRUYDZKBC-ZCFIWIBFSA-N 0 3 160.217 -0.907 20 0 ABADHN C[C@@H](CCO)NC(=O)C(C)(C)N 133265256 573390992 /nfs/dbraw/zinc/39/09/92/573390992.db2.gz VVIJCMDZMGPGOE-LURJTMIESA-N 0 3 174.244 -0.389 20 0 ABADHN C[C@@H](CCO)NC(=O)C1(N)CC1 133244134 573393290 /nfs/dbraw/zinc/39/32/90/573393290.db2.gz VJNOEPZYCFTJDH-LURJTMIESA-N 0 3 172.228 -0.635 20 0 ABADHN CN1CC[C@@H](CNS(C)(=O)=O)C1 74864544 573402022 /nfs/dbraw/zinc/40/20/22/573402022.db2.gz GBWSOMOBUYAJTF-ZETCQYMHSA-N 0 3 192.284 -0.513 20 0 ABADHN CN1CC[C@H](CNS(C)(=O)=O)C1 74864543 573403943 /nfs/dbraw/zinc/40/39/43/573403943.db2.gz GBWSOMOBUYAJTF-SSDOTTSWSA-N 0 3 192.284 -0.513 20 0 ABADHN CO[N-]C(=O)[C@@H]1CCC[C@@H]1[NH3+] 83116368 573409859 /nfs/dbraw/zinc/40/98/59/573409859.db2.gz YMBNMEKRUUCEHE-RITPCOANSA-N 0 3 158.201 -0.209 20 0 ABADHN Cc1cc(CNC[C@@H](O)CO)n[nH]1 308387014 573415597 /nfs/dbraw/zinc/41/55/97/573415597.db2.gz VFMIVCNEGRXCBE-MRVPVSSYSA-N 0 3 185.227 -0.839 20 0 ABADHN Cc1cc(CNC[C@H](O)CO)n[nH]1 308387015 573418300 /nfs/dbraw/zinc/41/83/00/573418300.db2.gz VFMIVCNEGRXCBE-QMMMGPOBSA-N 0 3 185.227 -0.839 20 0 ABADHN COC[C@H](C)[C@@H](N)C(N)=O 83144914 573421292 /nfs/dbraw/zinc/42/12/92/573421292.db2.gz YWYFFIWDZJYGOT-CRCLSJGQSA-N 0 3 146.190 -0.919 20 0 ABADHN NC(=O)[C@H](N)CC1CCOCC1 83144866 573422262 /nfs/dbraw/zinc/42/22/62/573422262.db2.gz CAMBYDKASFFTPF-SSDOTTSWSA-N 0 3 172.228 -0.384 20 0 ABADHN NC(=O)[C@H](N)C[C@@H]1CCCCO1 83144574 573422326 /nfs/dbraw/zinc/42/23/26/573422326.db2.gz IFKPAASIWBHNDT-NKWVEPMBSA-N 0 3 172.228 -0.242 20 0 ABADHN COC[C@H](C)[C@H](N)C(N)=O 83144912 573422454 /nfs/dbraw/zinc/42/24/54/573422454.db2.gz YWYFFIWDZJYGOT-WHFBIAKZSA-N 0 3 146.190 -0.919 20 0 ABADHN COCCC[C@H](N)C(N)=O 83144586 573422716 /nfs/dbraw/zinc/42/27/16/573422716.db2.gz IORXZCIBCQGUNM-YFKPBYRVSA-N 0 3 146.190 -0.774 20 0 ABADHN NC(=O)[C@@H](N)C[C@@H]1CCCO1 83144470 573425462 /nfs/dbraw/zinc/42/54/62/573425462.db2.gz DUUBBHHDAKVHFM-WDSKDSINSA-N 0 3 158.201 -0.632 20 0 ABADHN NC(=O)[C@@H](N)C[C@H]1CCOC1 83144645 573425553 /nfs/dbraw/zinc/42/55/53/573425553.db2.gz RRZCBBNQCWIVRP-RITPCOANSA-N 0 3 158.201 -0.774 20 0 ABADHN NC(=O)[C@H](N)C[C@@H]1CCOC1 83144646 573425567 /nfs/dbraw/zinc/42/55/67/573425567.db2.gz RRZCBBNQCWIVRP-NTSWFWBYSA-N 0 3 158.201 -0.774 20 0 ABADHN NC(=O)[C@@H](N)CC1CCOCC1 83144864 573425618 /nfs/dbraw/zinc/42/56/18/573425618.db2.gz CAMBYDKASFFTPF-ZETCQYMHSA-N 0 3 172.228 -0.384 20 0 ABADHN NC(=O)[C@@H](N)C[C@@H]1CCOC1 83144640 573425658 /nfs/dbraw/zinc/42/56/58/573425658.db2.gz RRZCBBNQCWIVRP-WDSKDSINSA-N 0 3 158.201 -0.774 20 0 ABADHN CNCC(=O)N(C)Cc1cnccn1 308864674 573427903 /nfs/dbraw/zinc/42/79/03/573427903.db2.gz DNVCXQRUYANBIC-UHFFFAOYSA-N 0 3 194.238 -0.346 20 0 ABADHN CN(C[C@H](O)CO)[C@@H]1CCSC1 133744254 573429024 /nfs/dbraw/zinc/42/90/24/573429024.db2.gz MSGKMRDXQHYAJM-SFYZADRCSA-N 0 3 191.296 -0.223 20 0 ABADHN COC(=O)[C@H]1CNC[C@H]1F 107259082 573449500 /nfs/dbraw/zinc/44/95/00/573449500.db2.gz FVQULKDAMCWXPF-CRCLSJGQSA-N 0 3 147.149 -0.283 20 0 ABADHN COC(=O)[C@@H]1CNC[C@@H]1F 107259072 573450736 /nfs/dbraw/zinc/45/07/36/573450736.db2.gz FVQULKDAMCWXPF-UHNVWZDZSA-N 0 3 147.149 -0.283 20 0 ABADHN COC(=O)[C@@H]1CNC[C@H]1F 107259080 573452710 /nfs/dbraw/zinc/45/27/10/573452710.db2.gz FVQULKDAMCWXPF-RFZPGFLSSA-N 0 3 147.149 -0.283 20 0 ABADHN COC(=O)[C@H]1CNC[C@@H]1F 107259075 573454100 /nfs/dbraw/zinc/45/41/00/573454100.db2.gz FVQULKDAMCWXPF-WHFBIAKZSA-N 0 3 147.149 -0.283 20 0 ABADHN CN(C)C[C@H](O)CNc1ncccn1 308590503 573455647 /nfs/dbraw/zinc/45/56/47/573455647.db2.gz KDVKDCOPXRYNNT-MRVPVSSYSA-N 0 3 196.254 -0.189 20 0 ABADHN CN1CC[C@H](N[C@@H](CO)C2CC2)C1=O 308592477 573463839 /nfs/dbraw/zinc/46/38/39/573463839.db2.gz KXBKGBSMTNMGRO-IUCAKERBSA-N 0 3 198.266 -0.422 20 0 ABADHN CN1CC[C@@H](N[C@@H](CO)C2CC2)C1=O 308592463 573464576 /nfs/dbraw/zinc/46/45/76/573464576.db2.gz KXBKGBSMTNMGRO-BDAKNGLRSA-N 0 3 198.266 -0.422 20 0 ABADHN CNCC(=O)NC1(C(N)=O)CCCC1 308866685 573478524 /nfs/dbraw/zinc/47/85/24/573478524.db2.gz FZLZGQVDNRURDG-UHFFFAOYSA-N 0 3 199.254 -0.880 20 0 ABADHN Cc1c([C@@H](N)CC(N)=O)cnn1C 86552412 573483212 /nfs/dbraw/zinc/48/32/12/573483212.db2.gz RUHOYHQZCRCTKC-ZETCQYMHSA-N 0 3 182.227 -0.396 20 0 ABADHN C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CN)C1 224230098 573516082 /nfs/dbraw/zinc/51/60/82/573516082.db2.gz PATJMQGEOWOWNT-RQJHMYQMSA-N 0 3 172.228 -0.260 20 0 ABADHN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](CN)C1 224230098 573516088 /nfs/dbraw/zinc/51/60/88/573516088.db2.gz PATJMQGEOWOWNT-RQJHMYQMSA-N 0 3 172.228 -0.260 20 0 ABADHN NC1(C(=O)NC/C=C\CO)CCC1 717480136 573558225 /nfs/dbraw/zinc/55/82/25/573558225.db2.gz IWKRCPNULSJJIF-UPHRSURJSA-N 0 3 184.239 -0.468 20 0 ABADHN CNC1(C(=O)NC/C=C/CO)CCC1 717486641 573563252 /nfs/dbraw/zinc/56/32/52/573563252.db2.gz LXCLLSRUYCCOON-NSCUHMNNSA-N 0 3 198.266 -0.207 20 0 ABADHN N[C@]1(CCO)CCCS(=O)(=O)C1 83617809 573570490 /nfs/dbraw/zinc/57/04/90/573570490.db2.gz VPOLQDGIALGPIK-ZETCQYMHSA-N 0 3 193.268 -0.725 20 0 ABADHN N[C@@]1(CCO)CCCS(=O)(=O)C1 83617810 573571167 /nfs/dbraw/zinc/57/11/67/573571167.db2.gz VPOLQDGIALGPIK-SSDOTTSWSA-N 0 3 193.268 -0.725 20 0 ABADHN CC(=O)N(C)CCN(C)CCCO 308403169 573581890 /nfs/dbraw/zinc/58/18/90/573581890.db2.gz IEGGJDLDEKVTIV-UHFFFAOYSA-N 0 3 188.271 -0.221 20 0 ABADHN C/C=C/C[C@H](N)C(N)=O 78724860 573596057 /nfs/dbraw/zinc/59/60/57/573596057.db2.gz NLXSIPVSNPSDRO-HRJJCQLASA-N 0 3 128.175 -0.235 20 0 ABADHN C[C@@H](CO)N[C@H](C)c1ccc(=O)[nH]n1 308647304 573605223 /nfs/dbraw/zinc/60/52/23/573605223.db2.gz IIFOSWASLXRDAD-NKWVEPMBSA-N 0 3 197.238 -0.199 20 0 ABADHN C[C@H](CO)N[C@H](C)c1ccc(=O)[nH]n1 308647305 573606441 /nfs/dbraw/zinc/60/64/41/573606441.db2.gz IIFOSWASLXRDAD-RNFRBKRXSA-N 0 3 197.238 -0.199 20 0 ABADHN Nc1nc2ncc3c(n2n1)CCNC3 236403155 573611896 /nfs/dbraw/zinc/61/18/96/573611896.db2.gz UISKHLJSVXTTPO-UHFFFAOYSA-N 0 3 190.210 -0.648 20 0 ABADHN COC(=O)COC1CNC1 211954537 573614725 /nfs/dbraw/zinc/61/47/25/573614725.db2.gz FXTJNVFFCMPTFQ-UHFFFAOYSA-N 0 3 145.158 -0.852 20 0 ABADHN 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C[C@@H]1CN(C[C@@H]2CCC(=O)N2)C[C@@H]1O 307000051 487171965 /nfs/dbraw/zinc/17/19/65/487171965.db2.gz BJVYOZLUQQKJNG-VGMNWLOBSA-N 0 3 198.266 -0.422 20 0 ABADHN C[C@@H]1CN(C[C@@H]2CCC(=O)N2)C[C@H]1O 307000042 487172140 /nfs/dbraw/zinc/17/21/40/487172140.db2.gz BJVYOZLUQQKJNG-HRDYMLBCSA-N 0 3 198.266 -0.422 20 0 ABADHN C[C@@]1(CNC(=O)CN)CCOC1 307190911 487176007 /nfs/dbraw/zinc/17/60/07/487176007.db2.gz AGLISCSLQIJCIE-QMMMGPOBSA-N 0 3 172.228 -0.512 20 0 ABADHN C[C@]1(CNC(=O)CN)CCOC1 307190908 487176270 /nfs/dbraw/zinc/17/62/70/487176270.db2.gz AGLISCSLQIJCIE-MRVPVSSYSA-N 0 3 172.228 -0.512 20 0 ABADHN CC[C@@H](N)C(=O)N1CCN[C@@H](C)[C@@H]1C 307508594 487182393 /nfs/dbraw/zinc/18/23/93/487182393.db2.gz JFAOGKVTBXBATF-XHNCKOQMSA-N 0 3 199.298 -0.068 20 0 ABADHN CC[C@@H](N)C(=O)N1CCN[C@H](C)[C@@H]1C 307508582 487182601 /nfs/dbraw/zinc/18/26/01/487182601.db2.gz JFAOGKVTBXBATF-HRDYMLBCSA-N 0 3 199.298 -0.068 20 0 ABADHN CC[C@@H](N)C(=O)N1CCN[C@H](C)[C@H]1C 307508588 487182630 /nfs/dbraw/zinc/18/26/30/487182630.db2.gz JFAOGKVTBXBATF-IWSPIJDZSA-N 0 3 199.298 -0.068 20 0 ABADHN CC[C@@H](N)C(=O)N1CCN[C@@H](C)[C@H]1C 307508576 487182667 /nfs/dbraw/zinc/18/26/67/487182667.db2.gz JFAOGKVTBXBATF-DJLDLDEBSA-N 0 3 199.298 -0.068 20 0 ABADHN CCN1CCC[C@H]1CNC(=O)CO 308248199 487197486 /nfs/dbraw/zinc/19/74/86/487197486.db2.gz YYUXJMJKRZXGJB-QMMMGPOBSA-N 0 3 186.255 -0.421 20 0 ABADHN CCN1CCC[C@@H]1CNC(=O)CO 308248198 487197518 /nfs/dbraw/zinc/19/75/18/487197518.db2.gz YYUXJMJKRZXGJB-MRVPVSSYSA-N 0 3 186.255 -0.421 20 0 ABADHN CCCCN(CC(N)=O)C[C@H](C)O 308387724 487199568 /nfs/dbraw/zinc/19/95/68/487199568.db2.gz XWAISYFASMZZCV-QMMMGPOBSA-N 0 3 188.271 -0.045 20 0 ABADHN CCCCN(CC(N)=O)C[C@@H](C)O 308387723 487199604 /nfs/dbraw/zinc/19/96/04/487199604.db2.gz XWAISYFASMZZCV-MRVPVSSYSA-N 0 3 188.271 -0.045 20 0 ABADHN CC[C@H](O)CN1CC(C(=O)NC)C1 308492520 487201932 /nfs/dbraw/zinc/20/19/32/487201932.db2.gz RUOBMQPJQFIVDQ-QMMMGPOBSA-N 0 3 186.255 -0.565 20 0 ABADHN COC[C@H](O)CNCc1cc(C)[nH]n1 308722330 487207514 /nfs/dbraw/zinc/20/75/14/487207514.db2.gz DVWFESAZXMNOKE-SECBINFHSA-N 0 3 199.254 -0.185 20 0 ABADHN COC[C@H](O)CNCc1cc(C)n[nH]1 308722330 487207518 /nfs/dbraw/zinc/20/75/18/487207518.db2.gz DVWFESAZXMNOKE-SECBINFHSA-N 0 3 199.254 -0.185 20 0 ABADHN CC[C@@H](O)CN[C@@H]1COC[C@H]1O 323665363 487224811 /nfs/dbraw/zinc/22/48/11/487224811.db2.gz LQFRCURODRONSR-BWZBUEFSSA-N 0 3 175.228 -0.893 20 0 ABADHN Cc1cc(NC(=O)[C@@H]2C[C@@H]2N)nn1C 335286530 487230226 /nfs/dbraw/zinc/23/02/26/487230226.db2.gz UMUFLQWCKFAYIG-RQJHMYQMSA-N 0 3 194.238 0.014 20 0 ABADHN CCC[C@H]1CNCCN1C(=O)CNC 379945320 487247812 /nfs/dbraw/zinc/24/78/12/487247812.db2.gz QLORHTNMOCAKEK-VIFPVBQESA-N 0 3 199.298 -0.194 20 0 ABADHN CCC[C@@H]1CNCCN1C(=O)CNC 379945318 487247832 /nfs/dbraw/zinc/24/78/32/487247832.db2.gz QLORHTNMOCAKEK-SECBINFHSA-N 0 3 199.298 -0.194 20 0 ABADHN C[C@H](O)CC(C)(C)CNC(=O)CN 393672925 487267938 /nfs/dbraw/zinc/26/79/38/487267938.db2.gz LEDCUHWCGQPDLM-ZETCQYMHSA-N 0 3 188.271 -0.142 20 0 ABADHN C[C@@H](O)CC(C)(C)CNC(=O)CN 393672923 487268402 /nfs/dbraw/zinc/26/84/02/487268402.db2.gz LEDCUHWCGQPDLM-SSDOTTSWSA-N 0 3 188.271 -0.142 20 0 ABADHN CC[C@@H](CNC(CO)CO)OC 395112718 487272128 /nfs/dbraw/zinc/27/21/28/487272128.db2.gz BHRWWXJUWHLARM-QMMMGPOBSA-N 0 3 177.244 -0.646 20 0 ABADHN CC[C@@](C)(N)c1cn(CCO)nn1 395263464 487272321 /nfs/dbraw/zinc/27/23/21/487272321.db2.gz KNWOKEFZLSXKII-MRVPVSSYSA-N 0 3 184.243 -0.146 20 0 ABADHN CC[C@H](CNC(CO)CO)OC 395112716 487272336 /nfs/dbraw/zinc/27/23/36/487272336.db2.gz BHRWWXJUWHLARM-MRVPVSSYSA-N 0 3 177.244 -0.646 20 0 ABADHN CC[C@](C)(N)c1cn(CCO)nn1 395263466 487272479 /nfs/dbraw/zinc/27/24/79/487272479.db2.gz KNWOKEFZLSXKII-QMMMGPOBSA-N 0 3 184.243 -0.146 20 0 ABADHN CN[C@@H](C)C(=O)N[C@@H]1CO[C@@H](C)C1 402254523 487290064 /nfs/dbraw/zinc/29/00/64/487290064.db2.gz ASCRHRXAIDVLBV-FXQIFTODSA-N 0 3 186.255 -0.112 20 0 ABADHN CN[C@@H](C)C(=O)N[C@H]1CO[C@@H](C)C1 402254519 487290129 /nfs/dbraw/zinc/29/01/29/487290129.db2.gz ASCRHRXAIDVLBV-BIIVOSGPSA-N 0 3 186.255 -0.112 20 0 ABADHN CN[C@@H](C)C(=O)N[C@@H]1CO[C@H](C)C1 402254521 487290189 /nfs/dbraw/zinc/29/01/89/487290189.db2.gz ASCRHRXAIDVLBV-CSMHCCOUSA-N 0 3 186.255 -0.112 20 0 ABADHN CN[C@@H](C)C(=O)N[C@H]1CO[C@H](C)C1 402254525 487290228 /nfs/dbraw/zinc/29/02/28/487290228.db2.gz ASCRHRXAIDVLBV-GJMOJQLCSA-N 0 3 186.255 -0.112 20 0 ABADHN C[C@@H](O)CN[C@@H]1CCCN(C)C1=O 642820128 487308972 /nfs/dbraw/zinc/30/89/72/487308972.db2.gz MLYKVJQQDZTQRX-HTQZYQBOSA-N 0 3 186.255 -0.422 20 0 ABADHN C[C@@H](O)CN[C@H]1CCCN(C)C1=O 642820129 487309010 /nfs/dbraw/zinc/30/90/10/487309010.db2.gz MLYKVJQQDZTQRX-SFYZADRCSA-N 0 3 186.255 -0.422 20 0 ABADHN