smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000001532771 181372584 /nfs/dbraw/zinc/37/25/84/181372584.db2.gz CCLQKVKJOGVQLU-MRVPVSSYSA-N 0 1 240.263 -0.740 40 0 in-vitro BBABMN C/C=c1\[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O ZINC000001566979 190971633 /nfs/dbraw/zinc/97/16/33/190971633.db2.gz KNNHELDBIRTMIF-CHOOOODFSA-N 0 1 228.251 -0.308 40 0 BBABMN CC(=O)OCc1nc2c(ncnc2N)[nH]1 ZINC000001576408 191118022 /nfs/dbraw/zinc/11/80/22/191118022.db2.gz ULXCKGMHUKQDJL-UHFFFAOYSA-N 0 1 207.193 -0.002 40 0 BBABMN CN(CCOC(N)=O)CCOC(N)=O ZINC000001610203 346459902 /nfs/dbraw/zinc/45/99/02/346459902.db2.gz QDEAALPWJFOYJJ-UHFFFAOYSA-N 0 1 205.214 -0.891 40 0 BBABMN O=C1NC(=O)C(CCO)(c2ccccc2)C(=O)N1 ZINC000001613502 182791656 /nfs/dbraw/zinc/79/16/56/182791656.db2.gz MBKHGECZFQWLRD-UHFFFAOYSA-N 0 1 248.238 -0.327 40 0 BBABMN OCC[NH+]1CCN(C(=S)[S-])CC1 ZINC000001671040 183074513 /nfs/dbraw/zinc/07/45/13/183074513.db2.gz NQASZTLVADFMEH-UHFFFAOYSA-N 0 1 206.336 -0.189 40 0 BBABMN Nc1nc(NCCO)c(N)c(=S)[nH]1 ZINC000001718965 342711200 /nfs/dbraw/zinc/71/12/00/342711200.db2.gz BMVKRIKTZZKGPZ-UHFFFAOYSA-N 0 1 201.255 -0.292 40 0 BBABMN NC(=O)c1nc(C(F)(F)F)[nH]c1C(N)=O ZINC000001735050 181312382 /nfs/dbraw/zinc/31/23/82/181312382.db2.gz VQZFAKVQNLACTO-UHFFFAOYSA-N 0 1 222.126 -0.374 40 0 BBABMN CC[NH2+]CCC1(CC)C(=O)[N-]C(=O)NC1=O ZINC000001752377 170111757 /nfs/dbraw/zinc/11/17/57/170111757.db2.gz HSZVKXDGGILCNR-UHFFFAOYSA-N 0 1 227.264 -0.252 40 0 in-vitro BBABMN CCC1(CC[NH2+]C)C(=O)[N-]C(=O)NC1=O ZINC000001752378 388830864 /nfs/dbraw/zinc/83/08/64/388830864.db2.gz LWCCHLBPSAUYLG-UHFFFAOYSA-N 0 1 213.237 -0.642 40 0 BBABMN Cc1cc(NCCO)nc(NCCO)n1 ZINC000003471128 178161858 /nfs/dbraw/zinc/16/18/58/178161858.db2.gz LTDMIBMUCDVYMB-UHFFFAOYSA-N 0 1 212.253 -0.407 40 0 BBABMN Nc1ncc(I)c(=O)[nH]1 ZINC000003653819 359647930 /nfs/dbraw/zinc/64/79/30/359647930.db2.gz COBXLVJRFXFFSL-UHFFFAOYSA-N 0 1 237.000 -0.043 40 0 BBABMN CCc1cc(=O)[n-]c(N2CC[NH2+]CC2)n1 ZINC000003716151 536091768 /nfs/dbraw/zinc/09/17/68/536091768.db2.gz QAXLRUPNVVQPNM-UHFFFAOYSA-N 0 1 208.265 -0.258 40 0 BBABMN CCN1CCN(c2cc(=O)n(C)c(=O)[nH]2)CC1 ZINC000004033787 343769852 /nfs/dbraw/zinc/76/98/52/343769852.db2.gz NTNPMOXWQJXAIC-UHFFFAOYSA-N 0 1 238.291 -0.785 40 0 BBABMN NCc1nc2ccccc2c(=O)n1CCO ZINC000004299070 360465166 /nfs/dbraw/zinc/46/51/66/360465166.db2.gz FDHXJOIFDWBXDA-UHFFFAOYSA-N 0 1 219.244 -0.153 40 0 BBABMN COC(=O)Cc1nc(Cl)[nH]c1C(N)=O ZINC000004430482 342748102 /nfs/dbraw/zinc/74/81/02/342748102.db2.gz KYCWAZDYXFLVRM-UHFFFAOYSA-N 0 1 217.612 -0.123 40 0 BBABMN CC1(CCSC(N)=[NH2+])C(=O)[N-]C(=O)NC1=O ZINC000004897622 168022749 /nfs/dbraw/zinc/02/27/49/168022749.db2.gz ZPTKEODFDCOZLG-UHFFFAOYSA-N 0 1 244.276 -0.625 40 0 BBABMN O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12 ZINC000004899848 386708253 /nfs/dbraw/zinc/70/82/53/386708253.db2.gz NAKUGCPAQTUSBE-BDAKNGLRSA-N 0 1 234.259 -0.558 40 0 BBABMN O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12 ZINC000004899849 387511498 /nfs/dbraw/zinc/51/14/98/387511498.db2.gz NAKUGCPAQTUSBE-DTWKUNHWSA-N 0 1 234.259 -0.558 40 0 BBABMN C[C@H]1O[C@@H](O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1O ZINC000005352821 177410098 /nfs/dbraw/zinc/41/00/98/177410098.db2.gz KDSJJWJDPYHURS-KAZBKCHUSA-N 0 1 243.181 -0.478 40 0 BBABMN C[C@@H]1O[C@@H](O)C[C@@H](NC(=O)C(F)(F)F)[C@H]1O ZINC000005352824 384112322 /nfs/dbraw/zinc/11/23/22/384112322.db2.gz KDSJJWJDPYHURS-KCDKBNATSA-N 0 1 243.181 -0.478 40 0 BBABMN C[C@H]1O[C@@H](O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000005352825 177410027 /nfs/dbraw/zinc/41/00/27/177410027.db2.gz KDSJJWJDPYHURS-KVTDHHQDSA-N 0 1 243.181 -0.478 40 0 BBABMN C[C@@H]1O[C@@H](O)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1O ZINC000005352827 384111856 /nfs/dbraw/zinc/11/18/56/384111856.db2.gz KDSJJWJDPYHURS-SLPGGIOYSA-N 0 1 243.181 -0.478 40 0 BBABMN O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1[C@H]1CCCC[C@H]1O ZINC000005375997 346614794 /nfs/dbraw/zinc/61/47/94/346614794.db2.gz JGYMXANLZRPFFZ-UTINFBMNSA-N 0 1 229.276 -0.190 40 0 BBABMN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1[C@H]1CCCC[C@H]1O ZINC000005376006 368312563 /nfs/dbraw/zinc/31/25/63/368312563.db2.gz JGYMXANLZRPFFZ-XFWSIPNHSA-N 0 1 229.276 -0.190 40 0 BBABMN C/C=c1/[nH]c(=O)/c(=C\c2ccccc2)[nH]c1=O ZINC000005566375 342766289 /nfs/dbraw/zinc/76/62/89/342766289.db2.gz KNNHELDBIRTMIF-RBNIUJSWSA-N 0 1 228.251 -0.308 40 0 BBABMN CCOC(=O)c1nn(C)c(=S)[nH]c1=O ZINC000005575600 170308605 /nfs/dbraw/zinc/30/86/05/170308605.db2.gz YSXOFEQEDSIPBN-UHFFFAOYSA-N 0 1 215.234 -0.359 40 0 BBABMN Cn1c2nc([N+]#N)nc-2c([O-])n(C)c1=O ZINC000006188071 342774837 /nfs/dbraw/zinc/77/48/37/342774837.db2.gz BBATZFPQUWGHHL-UHFFFAOYSA-O 0 1 207.173 -0.555 40 0 BBABMN Cn1c2nc([N+]#N)[n-]c2c(=O)n(C)c1=O ZINC000006188071 342774836 /nfs/dbraw/zinc/77/48/36/342774836.db2.gz BBATZFPQUWGHHL-UHFFFAOYSA-O 0 1 207.173 -0.555 40 0 BBABMN CCOC(=O)Cc1cc(=O)c2nncn2[nH]1 ZINC000006693751 170234951 /nfs/dbraw/zinc/23/49/51/170234951.db2.gz TYPWUAYONXCWEZ-UHFFFAOYSA-N 0 1 222.204 -0.065 40 0 BBABMN CCOC(=O)Cc1cc(O)c2nncn2n1 ZINC000006693751 170234949 /nfs/dbraw/zinc/23/49/49/170234949.db2.gz TYPWUAYONXCWEZ-UHFFFAOYSA-N 0 1 222.204 -0.065 40 0 BBABMN O=C(Nc1ccnc(=O)[nH]1)c1nc[nH]n1 ZINC000006886265 182351442 /nfs/dbraw/zinc/35/14/42/182351442.db2.gz JNBSCVCLIBDFGI-UHFFFAOYSA-N 0 1 206.165 -0.860 40 0 BBABMN O=C(Nc1ccnc(=O)[nH]1)c1ncn[nH]1 ZINC000006886265 182351439 /nfs/dbraw/zinc/35/14/39/182351439.db2.gz JNBSCVCLIBDFGI-UHFFFAOYSA-N 0 1 206.165 -0.860 40 0 BBABMN O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12 ZINC000008586036 388668317 /nfs/dbraw/zinc/66/83/17/388668317.db2.gz NAKUGCPAQTUSBE-RKDXNWHRSA-N 0 1 234.259 -0.558 40 0 BBABMN CCCNc1nc(N)[nH]c(=O)c1NC=O ZINC000008615469 169295917 /nfs/dbraw/zinc/29/59/17/169295917.db2.gz LUSZXIKPQFTZFA-UHFFFAOYSA-N 0 1 211.225 -0.258 40 0 BBABMN NN=c1nc[nH]c(NN)c1Br ZINC000008615713 384205998 /nfs/dbraw/zinc/20/59/98/384205998.db2.gz QALCZKQGOBCQCW-UHFFFAOYSA-N 0 1 219.046 -0.190 40 0 BBABMN CS(=O)(=O)c1nc(N)nc2nc[nH]c21 ZINC000008616088 384205320 /nfs/dbraw/zinc/20/53/20/384205320.db2.gz BMLIZZUILSDYDO-UHFFFAOYSA-N 0 1 213.222 -0.661 40 0 BBABMN N=C(N)n1c(N)nc2ccccc2c1=O ZINC000008652230 411975164 /nfs/dbraw/zinc/97/51/64/411975164.db2.gz KHMFDNNLZITWIJ-UHFFFAOYSA-N 0 1 203.205 -0.280 40 0 BBABMN CSCC[C@H]([NH3+])C(=O)N1CC[NH+](C)CC1 ZINC000011754921 370745406 /nfs/dbraw/zinc/74/54/06/370745406.db2.gz YRWRWSRUJFGGSS-VIFPVBQESA-N 0 1 231.365 -0.159 40 0 BBABMN O=C(c1ccn[nH]1)N1CCn2c(CO)nnc2C1 ZINC000012116259 342846686 /nfs/dbraw/zinc/84/66/86/342846686.db2.gz WPBKKVFYNIFMRJ-UHFFFAOYSA-N 0 1 248.246 -0.851 40 0 BBABMN COC(=O)c1nc(SC)[nH]c1CC(N)=O ZINC000013216018 342865145 /nfs/dbraw/zinc/86/51/45/342865145.db2.gz UEKXGFYWIKCNRQ-UHFFFAOYSA-N 0 1 229.261 -0.054 40 0 BBABMN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1[C@@H]1CCCC[C@H]1O ZINC000016138073 136275084 /nfs/dbraw/zinc/27/50/84/136275084.db2.gz JGYMXANLZRPFFZ-DOLQZWNJSA-N 0 1 229.276 -0.190 40 0 BBABMN O=C([O-])[C@@H]1C[C@H](O)C[N@H+]1[C@@H]1CCCC[C@H]1O ZINC000016138075 136275169 /nfs/dbraw/zinc/27/51/69/136275169.db2.gz JGYMXANLZRPFFZ-QCLAVDOMSA-N 0 1 229.276 -0.190 40 0 BBABMN O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1[C@@H]1CCCC[C@H]1O ZINC000016138077 347167665 /nfs/dbraw/zinc/16/76/65/347167665.db2.gz JGYMXANLZRPFFZ-ZYUZMQFOSA-N 0 1 229.276 -0.190 40 0 BBABMN O=C([O-])[C@H]1C[C@H](O)C[N@H+]1[C@@H]1CCCC[C@H]1O ZINC000016138079 136275033 /nfs/dbraw/zinc/27/50/33/136275033.db2.gz JGYMXANLZRPFFZ-SGIHWFKDSA-N 0 1 229.276 -0.190 40 0 BBABMN CSc1n[nH]c(NS(C)(=O)=O)n1 ZINC000016248697 356905345 /nfs/dbraw/zinc/90/53/45/356905345.db2.gz JJXZRFWTWUFQKW-UHFFFAOYSA-N 0 1 208.268 -0.102 40 0 BBABMN Cc1nc(O)c(CN2CCOCC2)c(=O)[nH]1 ZINC000016363285 188107404 /nfs/dbraw/zinc/10/74/04/188107404.db2.gz NVECYJXHIWAXSZ-UHFFFAOYSA-N 0 1 225.248 -0.384 40 0 BBABMN O=C([O-])[C@@H]1CCC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000017043866 182510923 /nfs/dbraw/zinc/51/09/23/182510923.db2.gz DOJJWVPFWBVDKB-RKDXNWHRSA-N 0 1 247.316 -0.030 40 0 BBABMN O=C([O-])[C@H]1CCC[N@H+]([C@@H]2CCS(=O)(=O)C2)C1 ZINC000017043869 342919907 /nfs/dbraw/zinc/91/99/07/342919907.db2.gz DOJJWVPFWBVDKB-DTWKUNHWSA-N 0 1 247.316 -0.030 40 0 BBABMN C/C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000017108900 187252292 /nfs/dbraw/zinc/25/22/92/187252292.db2.gz KNNHELDBIRTMIF-LHYDHRGISA-N 0 1 228.251 -0.308 40 0 BBABMN C/C=c1/[n-]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000017108900 187252290 /nfs/dbraw/zinc/25/22/90/187252290.db2.gz KNNHELDBIRTMIF-LHYDHRGISA-N 0 1 228.251 -0.308 40 0 BBABMN CCNS(=O)(=O)c1ncnc2[nH]cnc21 ZINC000017314827 170138048 /nfs/dbraw/zinc/13/80/48/170138048.db2.gz RMQGEAPUBCJEEY-UHFFFAOYSA-N 0 1 227.249 -0.349 40 0 BBABMN CNS(=O)(=O)c1ncnc2[nH]cnc21 ZINC000017314828 384485544 /nfs/dbraw/zinc/48/55/44/384485544.db2.gz VPCUMYLNUQZDQS-UHFFFAOYSA-N 0 1 213.222 -0.739 40 0 BBABMN CCC(=O)C1=CNc2nc(N)[nH]c(=O)c2N1 ZINC000017993401 168198906 /nfs/dbraw/zinc/19/89/06/168198906.db2.gz MXQYRFPIGKAGPW-UHFFFAOYSA-N 0 1 221.220 -0.327 40 0 endogenous,in-man BBABMN COCc1nc2c(nc(N)[nH]c2=O)[nH]c1=O ZINC000018175487 347277690 /nfs/dbraw/zinc/27/76/90/347277690.db2.gz DHWKQIJVKJKMEL-UHFFFAOYSA-N 0 1 223.192 -0.901 40 0 BBABMN C[C@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000019366239 385214628 /nfs/dbraw/zinc/21/46/28/385214628.db2.gz YRXHNZVXWCZZEO-WDSKDSINSA-N 0 1 204.226 -0.888 40 0 BBABMN C[C@@H]([NH2+]CC[NH2+][C@H](C)C(=O)[O-])C(=O)[O-] ZINC000019366240 385214764 /nfs/dbraw/zinc/21/47/64/385214764.db2.gz YRXHNZVXWCZZEO-PHDIDXHHSA-N 0 1 204.226 -0.888 40 0 BBABMN O=C(c1ccc[nH]c1=O)N1CCNCC1 ZINC000019436522 343773742 /nfs/dbraw/zinc/77/37/42/343773742.db2.gz FVNYLUVTEGXHBF-UHFFFAOYSA-N 0 1 207.233 -0.580 40 0 BBABMN Cc1cc(C(=O)N2CCNCC2)nn1C ZINC000019673334 343774038 /nfs/dbraw/zinc/77/40/38/343774038.db2.gz LPKSZMBPJFXDDR-UHFFFAOYSA-N 0 1 208.265 -0.226 40 0 BBABMN CCn1cc(NC(=O)[C@@H]2CNCCO2)cn1 ZINC000019686190 172181942 /nfs/dbraw/zinc/18/19/42/172181942.db2.gz LKRMSAWXFDIQJV-VIFPVBQESA-N 0 1 224.264 -0.170 40 0 BBABMN CCn1cc(NC(=O)[C@H]2CNCCO2)cn1 ZINC000019686192 172184003 /nfs/dbraw/zinc/18/40/03/172184003.db2.gz LKRMSAWXFDIQJV-SECBINFHSA-N 0 1 224.264 -0.170 40 0 BBABMN C[C@@]1(C(=O)N2CCOCC2)CNCCO1 ZINC000019686432 342953595 /nfs/dbraw/zinc/95/35/95/342953595.db2.gz ZGHCVEVFDLYNES-JTQLQIEISA-N 0 1 214.265 -0.776 40 0 BBABMN C[C@]1(C(=O)N2CCOCC2)CNCCO1 ZINC000019686434 384531948 /nfs/dbraw/zinc/53/19/48/384531948.db2.gz ZGHCVEVFDLYNES-SNVBAGLBSA-N 0 1 214.265 -0.776 40 0 BBABMN Cc1nnsc1CNC(=O)[C@@H]1CNCCO1 ZINC000019746261 384538134 /nfs/dbraw/zinc/53/81/34/384538134.db2.gz QVJNHRXXPOOTPY-ZETCQYMHSA-N 0 1 242.304 -0.549 40 0 BBABMN Cc1nnsc1CNC(=O)[C@H]1CNCCO1 ZINC000019746262 384538436 /nfs/dbraw/zinc/53/84/36/384538436.db2.gz QVJNHRXXPOOTPY-SSDOTTSWSA-N 0 1 242.304 -0.549 40 0 BBABMN Cc1cccnc1CNC(=O)[C@@H]1CNCCO1 ZINC000019746417 179380223 /nfs/dbraw/zinc/38/02/23/179380223.db2.gz ZAYFBRDYWWOETA-NSHDSACASA-N 0 1 235.287 -0.005 40 0 BBABMN Cc1cccnc1CNC(=O)[C@H]1CNCCO1 ZINC000019746418 179383031 /nfs/dbraw/zinc/38/30/31/179383031.db2.gz ZAYFBRDYWWOETA-LLVKDONJSA-N 0 1 235.287 -0.005 40 0 BBABMN Nc1nc(=S)[nH]c(N2CCOCC2)n1 ZINC000020160781 132330149 /nfs/dbraw/zinc/33/01/49/132330149.db2.gz HOOYUNDKVSNZPZ-UHFFFAOYSA-N 0 1 213.266 -0.047 40 0 BBABMN CC(=O)N1CCC(C(=O)N2CCNCC2)CC1 ZINC000020184289 188247872 /nfs/dbraw/zinc/24/78/72/188247872.db2.gz QGCQZWCYTDEGME-UHFFFAOYSA-N 0 1 239.319 -0.323 40 0 BBABMN Cc1nnsc1C(=O)N1CCNCC1 ZINC000020248616 385297105 /nfs/dbraw/zinc/29/71/05/385297105.db2.gz YUCNUENKFBNHEQ-UHFFFAOYSA-N 0 1 212.278 -0.108 40 0 BBABMN O=c1[n-]c(N2CC[NH2+]CC2)nc2c1CCC2 ZINC000020394144 132284412 /nfs/dbraw/zinc/28/44/12/132284412.db2.gz NXDIKDUCBPMGDA-UHFFFAOYSA-N 0 1 220.276 -0.332 40 0 BBABMN O=C(C(=O)N1CCNCC1)[C@@H]1CCCO1 ZINC000021299830 385859953 /nfs/dbraw/zinc/85/99/53/385859953.db2.gz LRPKXMKSLQMFAY-QMMMGPOBSA-N 0 1 212.249 -0.834 40 0 BBABMN O=C(C(=O)N1CCNCC1)[C@H]1CCCO1 ZINC000021299835 385860183 /nfs/dbraw/zinc/86/01/83/385860183.db2.gz LRPKXMKSLQMFAY-MRVPVSSYSA-N 0 1 212.249 -0.834 40 0 BBABMN Cc1cnc(C(=O)N2CCNCC2)cn1 ZINC000022216407 357063803 /nfs/dbraw/zinc/06/38/03/357063803.db2.gz OTRSGFGYQLVCBQ-UHFFFAOYSA-N 0 1 206.249 -0.170 40 0 BBABMN CC(C)OC[C@H](O)CN1CCN(CCO)CC1 ZINC000022461788 167269096 /nfs/dbraw/zinc/26/90/96/167269096.db2.gz WBNJTDPCGQESBM-GFCCVEGCSA-N 0 1 246.351 -0.618 40 0 BBABMN CC(C)OC[C@@H](O)CN1CCN(CCO)CC1 ZINC000022461794 167262688 /nfs/dbraw/zinc/26/26/88/167262688.db2.gz WBNJTDPCGQESBM-LBPRGKRZSA-N 0 1 246.351 -0.618 40 0 BBABMN O=C([O-])C[N@H+]1CCC[C@@H]1CN1CCOCC1 ZINC000022763251 385545781 /nfs/dbraw/zinc/54/57/81/385545781.db2.gz RBPYMBKXVLLMQH-SNVBAGLBSA-N 0 1 228.292 -0.132 40 0 BBABMN O=C([O-])C[N@H+]1CCC[C@H]1CN1CCOCC1 ZINC000022763255 385545579 /nfs/dbraw/zinc/54/55/79/385545579.db2.gz RBPYMBKXVLLMQH-JTQLQIEISA-N 0 1 228.292 -0.132 40 0 BBABMN CN1CCN(CCCNS(C)(=O)=O)CC1 ZINC000022935237 173080479 /nfs/dbraw/zinc/08/04/79/173080479.db2.gz JOVDDPLHWPGERB-UHFFFAOYSA-N 0 1 235.353 -0.827 40 0 BBABMN C[C@@H]([NH2+]CC[NH2+][C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000023480222 385991859 /nfs/dbraw/zinc/99/18/59/385991859.db2.gz YRXHNZVXWCZZEO-OLQVQODUSA-N 0 1 204.226 -0.888 40 0 BBABMN CC(C)NC(=O)CN1CCC[C@@H](O)C1 ZINC000028659815 167052893 /nfs/dbraw/zinc/05/28/93/167052893.db2.gz NGAJQKCTVFXKEW-SECBINFHSA-N 0 1 200.282 -0.032 40 0 BBABMN CC(C)NC(=O)CN1CCC[C@H](O)C1 ZINC000028659817 167052537 /nfs/dbraw/zinc/05/25/37/167052537.db2.gz NGAJQKCTVFXKEW-VIFPVBQESA-N 0 1 200.282 -0.032 40 0 BBABMN Nc1nc(N)c2c([nH+]1)CC[C@H](C(=O)[O-])C2 ZINC000031623599 363185196 /nfs/dbraw/zinc/18/51/96/363185196.db2.gz GDKLVDMQUXYRHW-BYPYZUCNSA-N 0 1 208.221 -0.170 40 0 BBABMN Nc1nc(N)c2c([nH+]1)CC[C@@H](C(=O)[O-])C2 ZINC000031623600 363185255 /nfs/dbraw/zinc/18/52/55/363185255.db2.gz GDKLVDMQUXYRHW-SCSAIBSYSA-N 0 1 208.221 -0.170 40 0 BBABMN OCCSC(=S)N1CCNCC1 ZINC000031637565 183088445 /nfs/dbraw/zinc/08/84/45/183088445.db2.gz KLALNGCAKOCKCC-UHFFFAOYSA-N 0 1 206.336 -0.098 40 0 BBABMN NC1(CCc2ccccc2)C(=O)NC(=O)NC1=O ZINC000031924719 343226619 /nfs/dbraw/zinc/22/66/19/343226619.db2.gz ULTDSKSMKFQUJF-UHFFFAOYSA-N 0 1 247.254 -0.113 40 0 BBABMN O=C(c1ccc(=O)[nH]n1)N1CCNCC1 ZINC000032021218 343779705 /nfs/dbraw/zinc/77/97/05/343779705.db2.gz KZPOLTCFLSUKBR-UHFFFAOYSA-N 0 1 208.221 -0.772 40 0 BBABMN COCCNC(=O)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000032101603 174320096 /nfs/dbraw/zinc/32/00/96/174320096.db2.gz BNJPHMDAXDRDCN-SECBINFHSA-N 0 1 244.291 -0.454 40 0 BBABMN COCCNC(=O)C[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000032101605 174320598 /nfs/dbraw/zinc/32/05/98/174320598.db2.gz BNJPHMDAXDRDCN-VIFPVBQESA-N 0 1 244.291 -0.454 40 0 BBABMN O=c1[n-]c(N2CCOCC2)nc2c1C[NH2+]CC2 ZINC000034386446 132336449 /nfs/dbraw/zinc/33/64/49/132336449.db2.gz LQPZSICUYOVIRE-UHFFFAOYSA-N 0 1 236.275 -0.748 40 0 BBABMN C1CN2CCOCCN(CCO1)CCOCC2 ZINC000034936286 343280744 /nfs/dbraw/zinc/28/07/44/343280744.db2.gz JITJIMMMQDJOHE-UHFFFAOYSA-N 0 1 244.335 -0.333 40 0 BBABMN CC(=O)NC1C[C@H]2CCC[C@@H](C1)N2CC(N)=O ZINC000035314267 342774471 /nfs/dbraw/zinc/77/44/71/342774471.db2.gz TVCHJTMRRSJWDL-FGWVZKOKSA-N 0 1 239.319 -0.007 40 0 BBABMN CN(C)CCNS(=O)(=O)c1ccc(=O)[nH]c1 ZINC000036828729 385582542 /nfs/dbraw/zinc/58/25/42/385582542.db2.gz ORFBOTLLRURJNF-UHFFFAOYSA-N 0 1 245.304 -0.785 40 0 BBABMN Cc1c(C(=O)NCc2nnc[nH]2)cnn1C ZINC000037921033 398335383 /nfs/dbraw/zinc/33/53/83/398335383.db2.gz UZSNSQDHTZORBW-UHFFFAOYSA-N 0 1 220.236 -0.223 40 0 BBABMN N[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1 ZINC000040166245 350358300 /nfs/dbraw/zinc/35/83/00/350358300.db2.gz FMKMFJYYYASUJV-QWRGUYRKSA-N 0 1 240.328 -0.100 40 0 BBABMN O=C([O-])[C@H]1C[C@H](O)C[N@H+]1[C@H]1CCCC[C@H]1O ZINC000040186615 343139671 /nfs/dbraw/zinc/13/96/71/343139671.db2.gz JGYMXANLZRPFFZ-AXTSPUMRSA-N 0 1 229.276 -0.190 40 0 BBABMN COCC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1 ZINC000040448954 368332187 /nfs/dbraw/zinc/33/21/87/368332187.db2.gz BDSDFCVDQUGOFB-XNCJUZBTSA-N 0 1 244.272 -0.786 40 0 BBABMN N[C@H](C(=O)N1CC[C@H](O)C1)c1ccc(O)cc1 ZINC000044137534 344402844 /nfs/dbraw/zinc/40/28/44/344402844.db2.gz FJIZDUOVBMMJGJ-QWRGUYRKSA-N 0 1 236.271 -0.015 40 0 BBABMN O=C(CN1CCC(CO)CC1)N1CCOCC1 ZINC000046090680 343782119 /nfs/dbraw/zinc/78/21/19/343782119.db2.gz RQQGEQCXMKCSKY-UHFFFAOYSA-N 0 1 242.319 -0.451 40 0 BBABMN COCCCNC(=O)CN1CCC(CO)CC1 ZINC000046091097 174237543 /nfs/dbraw/zinc/23/75/43/174237543.db2.gz MAZURTGLPGFICH-UHFFFAOYSA-N 0 1 244.335 -0.157 40 0 BBABMN COCCNC(=O)CN1CCC[C@H](CO)C1 ZINC000047865715 343782001 /nfs/dbraw/zinc/78/20/01/343782001.db2.gz DEJSAOHPNFRUTC-JTQLQIEISA-N 0 1 230.308 -0.547 40 0 BBABMN COCCNC(=O)CN1CCC[C@@H](CO)C1 ZINC000047865718 343782146 /nfs/dbraw/zinc/78/21/46/343782146.db2.gz DEJSAOHPNFRUTC-SNVBAGLBSA-N 0 1 230.308 -0.547 40 0 BBABMN COCCCNC(=O)CN1CCC[C@H](CO)C1 ZINC000047865719 358604836 /nfs/dbraw/zinc/60/48/36/358604836.db2.gz ZZHAHRCLPJSFAG-NSHDSACASA-N 0 1 244.335 -0.157 40 0 BBABMN COCCCNC(=O)CN1CCC[C@@H](CO)C1 ZINC000047865722 343782107 /nfs/dbraw/zinc/78/21/07/343782107.db2.gz ZZHAHRCLPJSFAG-LLVKDONJSA-N 0 1 244.335 -0.157 40 0 BBABMN O=C(CN1CCC[C@H](CO)C1)N1CCOCC1 ZINC000047916139 385308756 /nfs/dbraw/zinc/30/87/56/385308756.db2.gz RDLBXTHWOOZYMT-NSHDSACASA-N 0 1 242.319 -0.451 40 0 BBABMN O=C(CN1CCC[C@@H](CO)C1)N1CCOCC1 ZINC000047916142 385309398 /nfs/dbraw/zinc/30/93/98/385309398.db2.gz RDLBXTHWOOZYMT-LLVKDONJSA-N 0 1 242.319 -0.451 40 0 BBABMN OCCN1CCN(C[C@H]2CCCO2)CC1 ZINC000048581498 183073796 /nfs/dbraw/zinc/07/37/96/183073796.db2.gz MYDIXFJYIXUPQL-LLVKDONJSA-N 0 1 214.309 -0.225 40 0 BBABMN OCCN1CCN(C[C@@H]2CCCO2)CC1 ZINC000048581502 183073667 /nfs/dbraw/zinc/07/36/67/183073667.db2.gz MYDIXFJYIXUPQL-NSHDSACASA-N 0 1 214.309 -0.225 40 0 BBABMN CCC[N@H+]1CCc2nc(NN)[n-]c(=O)c2C1 ZINC000049474144 169208629 /nfs/dbraw/zinc/20/86/29/169208629.db2.gz UDNZMEWEIILBCC-UHFFFAOYSA-N 0 1 223.280 -0.176 40 0 BBABMN CCC[N@@H+]1CCc2nc(NN)[n-]c(=O)c2C1 ZINC000049474144 169208627 /nfs/dbraw/zinc/20/86/27/169208627.db2.gz UDNZMEWEIILBCC-UHFFFAOYSA-N 0 1 223.280 -0.176 40 0 BBABMN CC[N@H+]1CCc2nc(NN)[n-]c(=O)c2C1 ZINC000049474145 170025742 /nfs/dbraw/zinc/02/57/42/170025742.db2.gz VRLVLSXUHLKVLO-UHFFFAOYSA-N 0 1 209.253 -0.567 40 0 BBABMN CC[N@@H+]1CCc2nc(NN)[n-]c(=O)c2C1 ZINC000049474145 170025741 /nfs/dbraw/zinc/02/57/41/170025741.db2.gz VRLVLSXUHLKVLO-UHFFFAOYSA-N 0 1 209.253 -0.567 40 0 BBABMN NC1=NNC(COc2ccccc2)=NN1 ZINC000049474210 181338928 /nfs/dbraw/zinc/33/89/28/181338928.db2.gz OBODWWPHSZDYPX-UHFFFAOYSA-N 0 1 205.221 -0.199 40 0 BBABMN CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000049934223 383828152 /nfs/dbraw/zinc/82/81/52/383828152.db2.gz CVKGBYZNWVGVRV-UHFFFAOYSA-N 0 1 200.238 -0.375 40 0 BBABMN O=C(CN1CC[C@@H](CO)C1)N1CCOCC1 ZINC000051886609 385017028 /nfs/dbraw/zinc/01/70/28/385017028.db2.gz BJLOXTBBHBTTLZ-SNVBAGLBSA-N 0 1 228.292 -0.841 40 0 BBABMN O=C(CN1CC[C@H](CO)C1)N1CCOCC1 ZINC000051886610 385017105 /nfs/dbraw/zinc/01/71/05/385017105.db2.gz BJLOXTBBHBTTLZ-JTQLQIEISA-N 0 1 228.292 -0.841 40 0 BBABMN CC(C)NC(=O)CN1CC[C@H](CO)C1 ZINC000051886649 385017897 /nfs/dbraw/zinc/01/78/97/385017897.db2.gz NNWDBYMJLGZQEB-VIFPVBQESA-N 0 1 200.282 -0.175 40 0 BBABMN CC(C)NC(=O)CN1CC[C@@H](CO)C1 ZINC000051886650 385016072 /nfs/dbraw/zinc/01/60/72/385016072.db2.gz NNWDBYMJLGZQEB-SECBINFHSA-N 0 1 200.282 -0.175 40 0 BBABMN O=C(CN1CC[C@H](CO)C1)NC[C@H]1CCCO1 ZINC000051886655 385320230 /nfs/dbraw/zinc/32/02/30/385320230.db2.gz BLTXJFMJNFSSDN-WDEREUQCSA-N 0 1 242.319 -0.404 40 0 BBABMN O=C(CN1CC[C@H](CO)C1)NC[C@@H]1CCCO1 ZINC000051886656 385319957 /nfs/dbraw/zinc/31/99/57/385319957.db2.gz BLTXJFMJNFSSDN-QWRGUYRKSA-N 0 1 242.319 -0.404 40 0 BBABMN COCCNC(=O)CN1CC[C@H](CO)C1 ZINC000051886734 343788901 /nfs/dbraw/zinc/78/89/01/343788901.db2.gz FWHQXUARKFNNTL-VIFPVBQESA-N 0 1 216.281 -0.937 40 0 BBABMN COCCNC(=O)CN1CC[C@@H](CO)C1 ZINC000051886735 346191093 /nfs/dbraw/zinc/19/10/93/346191093.db2.gz FWHQXUARKFNNTL-SECBINFHSA-N 0 1 216.281 -0.937 40 0 BBABMN COCCCNC(=O)CN1CC[C@H](CO)C1 ZINC000051886738 343788878 /nfs/dbraw/zinc/78/88/78/343788878.db2.gz XOUCMJMCGDGVQE-JTQLQIEISA-N 0 1 230.308 -0.547 40 0 BBABMN COCCCNC(=O)CN1CC[C@@H](CO)C1 ZINC000051886739 343788890 /nfs/dbraw/zinc/78/88/90/343788890.db2.gz XOUCMJMCGDGVQE-SNVBAGLBSA-N 0 1 230.308 -0.547 40 0 BBABMN CCCNC(=O)CN1CC[C@H](CO)C1 ZINC000051886902 169222303 /nfs/dbraw/zinc/22/23/03/169222303.db2.gz KSFRAFYZRAFVCB-VIFPVBQESA-N 0 1 200.282 -0.173 40 0 BBABMN CCCNC(=O)CN1CC[C@@H](CO)C1 ZINC000051886903 169222092 /nfs/dbraw/zinc/22/20/92/169222092.db2.gz KSFRAFYZRAFVCB-SECBINFHSA-N 0 1 200.282 -0.173 40 0 BBABMN NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1 ZINC000053160055 181234547 /nfs/dbraw/zinc/23/45/47/181234547.db2.gz PVHDTHVQHUWCCI-VIFPVBQESA-N 0 1 221.260 -0.842 40 0 BBABMN [NH3+][C@H]1CCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000057329661 384868554 /nfs/dbraw/zinc/86/85/54/384868554.db2.gz DCYOYNSMQPBKFQ-ZETCQYMHSA-N 0 1 220.276 -0.204 40 0 BBABMN [NH3+][C@@H]1CCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000057329665 387131181 /nfs/dbraw/zinc/13/11/81/387131181.db2.gz DCYOYNSMQPBKFQ-SSDOTTSWSA-N 0 1 220.276 -0.204 40 0 BBABMN COCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1 ZINC000059834247 174113022 /nfs/dbraw/zinc/11/30/22/174113022.db2.gz BDSDFCVDQUGOFB-SVGQVSJJSA-N 0 1 244.272 -0.786 40 0 BBABMN CCN(CC)C(=O)CN1CC[C@H](O)C1 ZINC000061708090 386545599 /nfs/dbraw/zinc/54/55/99/386545599.db2.gz QESRUQHKGFLKEH-VIFPVBQESA-N 0 1 200.282 -0.079 40 0 BBABMN CCN(CC)C(=O)CN1CC[C@@H](O)C1 ZINC000061708091 384397949 /nfs/dbraw/zinc/39/79/49/384397949.db2.gz QESRUQHKGFLKEH-SECBINFHSA-N 0 1 200.282 -0.079 40 0 BBABMN CC(C)(C)NC(=O)CN1CC[C@H](O)C1 ZINC000061708092 384397519 /nfs/dbraw/zinc/39/75/19/384397519.db2.gz XZNPNLZQRZUFCZ-QMMMGPOBSA-N 0 1 200.282 -0.032 40 0 BBABMN CC(C)(C)NC(=O)CN1CC[C@@H](O)C1 ZINC000061708093 344357269 /nfs/dbraw/zinc/35/72/69/344357269.db2.gz XZNPNLZQRZUFCZ-MRVPVSSYSA-N 0 1 200.282 -0.032 40 0 BBABMN CC(C)NC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134270 167054026 /nfs/dbraw/zinc/05/40/26/167054026.db2.gz NBLDXBALNTYBKW-QMMMGPOBSA-N 0 1 214.265 -0.083 40 0 BBABMN CC(C)NC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134271 167055259 /nfs/dbraw/zinc/05/52/59/167055259.db2.gz NBLDXBALNTYBKW-MRVPVSSYSA-N 0 1 214.265 -0.083 40 0 BBABMN CCNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134280 170061145 /nfs/dbraw/zinc/06/11/45/170061145.db2.gz MFDOBFIJEQCUDH-ZETCQYMHSA-N 0 1 200.238 -0.471 40 0 BBABMN CCNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134281 170060025 /nfs/dbraw/zinc/06/00/25/170060025.db2.gz MFDOBFIJEQCUDH-SSDOTTSWSA-N 0 1 200.238 -0.471 40 0 BBABMN O=C([O-])[C@@H]1CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000062134354 344483070 /nfs/dbraw/zinc/48/30/70/344483070.db2.gz UGGXQTPZTUIEGA-SECBINFHSA-N 0 1 242.275 -0.748 40 0 BBABMN O=C([O-])[C@H]1CC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000062134355 344482799 /nfs/dbraw/zinc/48/27/99/344482799.db2.gz UGGXQTPZTUIEGA-VIFPVBQESA-N 0 1 242.275 -0.748 40 0 BBABMN CCCNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134378 344482892 /nfs/dbraw/zinc/48/28/92/344482892.db2.gz JUYFGOJOHVAKID-QMMMGPOBSA-N 0 1 214.265 -0.081 40 0 BBABMN CCCNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134379 344482961 /nfs/dbraw/zinc/48/29/61/344482961.db2.gz JUYFGOJOHVAKID-MRVPVSSYSA-N 0 1 214.265 -0.081 40 0 BBABMN COCCNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134590 344482728 /nfs/dbraw/zinc/48/27/28/344482728.db2.gz KKTXQNBOXHODQM-QMMMGPOBSA-N 0 1 230.264 -0.845 40 0 BBABMN COCCNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134591 344482869 /nfs/dbraw/zinc/48/28/69/344482869.db2.gz KKTXQNBOXHODQM-MRVPVSSYSA-N 0 1 230.264 -0.845 40 0 BBABMN COCCCNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134594 344483199 /nfs/dbraw/zinc/48/31/99/344483199.db2.gz SXPFRURWPYBZMH-VIFPVBQESA-N 0 1 244.291 -0.454 40 0 BBABMN COCCCNC(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000062134595 344482833 /nfs/dbraw/zinc/48/28/33/344482833.db2.gz SXPFRURWPYBZMH-SECBINFHSA-N 0 1 244.291 -0.454 40 0 BBABMN O=C([N-]CCN1CC[NH2+]CC1)C(F)(F)F ZINC000062702139 182186492 /nfs/dbraw/zinc/18/64/92/182186492.db2.gz YGTWAOJKORVCID-UHFFFAOYSA-N 0 1 225.214 -0.430 40 0 BBABMN CN1C[C@@H]2[C@H](C1)OCC(=O)N2CC1CC1 ZINC000067897108 173190247 /nfs/dbraw/zinc/19/02/47/173190247.db2.gz XDVCOFWXNMCMRC-ZJUUUORDSA-N 0 1 210.277 -0.062 40 0 biogenic,in-vitro BBABMN COCCN1C(=O)CO[C@H]2CN(C)C[C@H]21 ZINC000067897282 174304347 /nfs/dbraw/zinc/30/43/47/174304347.db2.gz CTVXMBKHEGPUCP-BDAKNGLRSA-N 0 1 214.265 -0.826 40 0 biogenic,in-vitro BBABMN COCCN1C(=O)CO[C@H]2CN(C(C)C)C[C@H]21 ZINC000067897299 174303519 /nfs/dbraw/zinc/30/35/19/174303519.db2.gz MZNVABVXGYACIF-MNOVXSKESA-N 0 1 242.319 -0.047 40 0 biogenic,in-vitro BBABMN CCN(CC)C(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569529 343141494 /nfs/dbraw/zinc/14/14/94/343141494.db2.gz SUOSQXGZTLDZPY-UHFFFAOYSA-N 0 1 214.265 -0.129 40 0 BBABMN O=C([O-])C1C[NH+](CC(=O)N2CCCC2)C1 ZINC000070569530 343141400 /nfs/dbraw/zinc/14/14/00/343141400.db2.gz JAVLVEZPGFKZJI-UHFFFAOYSA-N 0 1 212.249 -0.375 40 0 BBABMN COCCCNC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569571 343141498 /nfs/dbraw/zinc/14/14/98/343141498.db2.gz FYVGTXSHTQAHQJ-UHFFFAOYSA-N 0 1 230.264 -0.845 40 0 BBABMN CCCNC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569696 343141510 /nfs/dbraw/zinc/14/15/10/343141510.db2.gz SWEWUDVMVTXDHR-UHFFFAOYSA-N 0 1 200.238 -0.471 40 0 BBABMN CCCCNC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569717 343141298 /nfs/dbraw/zinc/14/12/98/343141298.db2.gz USWYYTYJPYBSQU-UHFFFAOYSA-N 0 1 214.265 -0.081 40 0 BBABMN CC[C@@H](C)NC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569767 343141666 /nfs/dbraw/zinc/14/16/66/343141666.db2.gz QCWGQDJGTKDZNG-SSDOTTSWSA-N 0 1 214.265 -0.083 40 0 BBABMN CC[C@H](C)NC(=O)C[NH+]1CC(C(=O)[O-])C1 ZINC000070569768 343141479 /nfs/dbraw/zinc/14/14/79/343141479.db2.gz QCWGQDJGTKDZNG-ZETCQYMHSA-N 0 1 214.265 -0.083 40 0 BBABMN O=C(C[NH+]1CC(C(=O)[O-])C1)NC[C@H]1CCCO1 ZINC000071173562 343237169 /nfs/dbraw/zinc/23/71/69/343237169.db2.gz KOKGAAXJOASYRN-SECBINFHSA-N 0 1 242.275 -0.702 40 0 BBABMN O=C(C[NH+]1CC(C(=O)[O-])C1)NC[C@@H]1CCCO1 ZINC000071173563 343237094 /nfs/dbraw/zinc/23/70/94/343237094.db2.gz KOKGAAXJOASYRN-VIFPVBQESA-N 0 1 242.275 -0.702 40 0 BBABMN CN(CC(=O)O[P@](C)(=O)[O-])C(N)=[NH2+] ZINC000071404910 384873173 /nfs/dbraw/zinc/87/31/73/384873173.db2.gz ABUWBOYCGMYVBR-UHFFFAOYSA-N 0 1 209.142 -0.830 40 0 BBABMN C[NH+]1CCN(c2cc(C(=O)[O-])ncn2)CC1 ZINC000071524220 385804785 /nfs/dbraw/zinc/80/47/85/385804785.db2.gz KMXMZXSFXPNNTJ-UHFFFAOYSA-N 0 1 222.248 -0.073 40 0 BBABMN Cn1nc(CN)c2c1CCS(=O)(=O)C2 ZINC000072209751 259316208 /nfs/dbraw/zinc/31/62/08/259316208.db2.gz NCSHMNDRYQYAOA-UHFFFAOYSA-N 0 1 215.278 -0.650 40 0 BBABMN CNCc1nn(C)c2c1CS(=O)(=O)CC2 ZINC000072209752 259315912 /nfs/dbraw/zinc/31/59/12/259315912.db2.gz WFTQTALRVNRBMX-UHFFFAOYSA-N 0 1 229.305 -0.390 40 0 BBABMN NCc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000072209755 259315987 /nfs/dbraw/zinc/31/59/87/259315987.db2.gz GERKBWWAVRCAHR-UHFFFAOYSA-N 0 1 201.251 -0.661 40 0 BBABMN CNCc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000072209756 259315834 /nfs/dbraw/zinc/31/58/34/259315834.db2.gz OKUIKFBZDDDKHO-UHFFFAOYSA-N 0 1 215.278 -0.400 40 0 BBABMN O=S(=O)([O-])c1cnccc1N1CC[NH2+]CC1 ZINC000072210685 259317545 /nfs/dbraw/zinc/31/75/45/259317545.db2.gz HLYPYDOXEOYKQZ-UHFFFAOYSA-N 0 1 243.288 -0.262 40 0 BBABMN Cc1nc(NN)ccc1S(N)(=O)=O ZINC000072220868 385097713 /nfs/dbraw/zinc/09/77/13/385097713.db2.gz HVMXPPIOCRJEGS-UHFFFAOYSA-N 0 1 202.239 -0.677 40 0 BBABMN Cn1cc2c(n1)[C@H](C(=O)NC1CC1)CNC2 ZINC000072343611 384208201 /nfs/dbraw/zinc/20/82/01/384208201.db2.gz OQVUQBFBZWUETM-SECBINFHSA-N 0 1 220.276 -0.115 40 0 BBABMN Cn1cc2c(n1)[C@@H](C(=O)NC1CC1)CNC2 ZINC000072343612 384208729 /nfs/dbraw/zinc/20/87/29/384208729.db2.gz OQVUQBFBZWUETM-VIFPVBQESA-N 0 1 220.276 -0.115 40 0 BBABMN CC(=O)N1CCNC[C@H](C(=O)N(C)C)C1 ZINC000072344413 384207601 /nfs/dbraw/zinc/20/76/01/384207601.db2.gz KYDWEYNFFNRSMW-VIFPVBQESA-N 0 1 213.281 -0.858 40 0 BBABMN CC(=O)N1CCNC[C@@H](C(=O)N(C)C)C1 ZINC000072344414 188132109 /nfs/dbraw/zinc/13/21/09/188132109.db2.gz KYDWEYNFFNRSMW-SECBINFHSA-N 0 1 213.281 -0.858 40 0 BBABMN CN(C)CC(=O)N1CC[C@H](c2ccnc(N)n2)C1 ZINC000072357391 384214572 /nfs/dbraw/zinc/21/45/72/384214572.db2.gz XTFCDTLAPIBGMY-VIFPVBQESA-N 0 1 249.318 -0.064 40 0 BBABMN CN(C)CC(=O)N1CC[C@@H](c2ccnc(N)n2)C1 ZINC000072357392 384213173 /nfs/dbraw/zinc/21/31/73/384213173.db2.gz XTFCDTLAPIBGMY-SECBINFHSA-N 0 1 249.318 -0.064 40 0 BBABMN CNC(=O)[C@H]1CN(C)CCN1c1ccnc(C)n1 ZINC000072361499 536398721 /nfs/dbraw/zinc/39/87/21/536398721.db2.gz FDKHDKDAFSNZBP-SNVBAGLBSA-N 0 1 249.318 -0.349 40 0 BBABMN CNC(=O)[C@H]1CN(C)CCN1c1cc(C)ncn1 ZINC000072361510 536398767 /nfs/dbraw/zinc/39/87/67/536398767.db2.gz JFPHNDPLSWHISH-SNVBAGLBSA-N 0 1 249.318 -0.349 40 0 BBABMN CC(C)N1CCN(c2ncccn2)[C@H](C(N)=O)C1 ZINC000072365942 132396357 /nfs/dbraw/zinc/39/63/57/132396357.db2.gz PLHBQJVIMFRUMH-JTQLQIEISA-N 0 1 249.318 -0.139 40 0 BBABMN Cn1ccnc1C[C@@H]1CCCN1CC(N)=O ZINC000072383237 384220463 /nfs/dbraw/zinc/22/04/63/384220463.db2.gz CLJMAKPFFBZBJZ-VIFPVBQESA-N 0 1 222.292 -0.088 40 0 BBABMN Cn1ccnc1C[C@H]1CCCN1CC(N)=O ZINC000072383238 384220310 /nfs/dbraw/zinc/22/03/10/384220310.db2.gz CLJMAKPFFBZBJZ-SECBINFHSA-N 0 1 222.292 -0.088 40 0 BBABMN Cc1nc(N)cc([C@@H]2CCN2CCC(N)=O)n1 ZINC000072387445 179999550 /nfs/dbraw/zinc/99/95/50/179999550.db2.gz KDFULSBPXWAWEC-VIFPVBQESA-N 0 1 235.291 -0.011 40 0 BBABMN Cc1nc(N)cc([C@H]2CCN2CCC(N)=O)n1 ZINC000072387446 384218686 /nfs/dbraw/zinc/21/86/86/384218686.db2.gz KDFULSBPXWAWEC-SECBINFHSA-N 0 1 235.291 -0.011 40 0 BBABMN CC(=O)N1CC[C@H]([N@@H+](C)CC(=O)[O-])C1 ZINC000079404870 384133197 /nfs/dbraw/zinc/13/31/97/384133197.db2.gz AMSBNCSMPYHJHW-QMMMGPOBSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N1CC[C@@H]([N@@H+](C)CC(=O)[O-])C1 ZINC000079404875 384132975 /nfs/dbraw/zinc/13/29/75/384132975.db2.gz AMSBNCSMPYHJHW-MRVPVSSYSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N1CC[C@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000079404893 384132664 /nfs/dbraw/zinc/13/26/64/384132664.db2.gz WKLXAVDSTBNOHG-SECBINFHSA-N 0 1 214.265 -0.129 40 0 BBABMN CC(=O)N1CC[C@@H](C[N@H+](C)CC(=O)[O-])C1 ZINC000079404895 187944750 /nfs/dbraw/zinc/94/47/50/187944750.db2.gz WKLXAVDSTBNOHG-VIFPVBQESA-N 0 1 214.265 -0.129 40 0 BBABMN CC(=O)NC[C@@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079418154 384139752 /nfs/dbraw/zinc/13/97/52/384139752.db2.gz JEOTVXJQBLHQEG-QMMMGPOBSA-N 0 1 200.238 -0.329 40 0 BBABMN CC(=O)NC[C@H]1CCC[N@H+]1CC(=O)[O-] ZINC000079418158 384140415 /nfs/dbraw/zinc/14/04/15/384140415.db2.gz JEOTVXJQBLHQEG-MRVPVSSYSA-N 0 1 200.238 -0.329 40 0 BBABMN CC(=O)NC[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418161 384139524 /nfs/dbraw/zinc/13/95/24/384139524.db2.gz CARWRJKDZQRJLB-QMMMGPOBSA-N 0 1 200.238 -0.471 40 0 BBABMN CC(=O)NC[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418167 384139513 /nfs/dbraw/zinc/13/95/13/384139513.db2.gz CARWRJKDZQRJLB-MRVPVSSYSA-N 0 1 200.238 -0.471 40 0 BBABMN CC(=O)N[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079418174 188291679 /nfs/dbraw/zinc/29/16/79/188291679.db2.gz JSWLTEZNXOVLAY-MRVPVSSYSA-N 0 1 200.238 -0.329 40 0 BBABMN CC(=O)NC[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079418190 384140447 /nfs/dbraw/zinc/14/04/47/384140447.db2.gz SMUZZZUMGZIUGK-VIFPVBQESA-N 0 1 214.265 -0.081 40 0 BBABMN CC(=O)NC[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000079418192 384138562 /nfs/dbraw/zinc/13/85/62/384138562.db2.gz SMUZZZUMGZIUGK-SECBINFHSA-N 0 1 214.265 -0.081 40 0 BBABMN CC(=O)N(C)[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418198 384139033 /nfs/dbraw/zinc/13/90/33/384139033.db2.gz RMXMRBLVGGVBRS-MRVPVSSYSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N(C)[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418202 384139375 /nfs/dbraw/zinc/13/93/75/384139375.db2.gz RMXMRBLVGGVBRS-QMMMGPOBSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N(C)C[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418217 384139904 /nfs/dbraw/zinc/13/99/04/384139904.db2.gz WBAVWWKAYPOTAF-VIFPVBQESA-N 0 1 214.265 -0.129 40 0 BBABMN CC(=O)N(C)C[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079418219 187263101 /nfs/dbraw/zinc/26/31/01/187263101.db2.gz WBAVWWKAYPOTAF-SECBINFHSA-N 0 1 214.265 -0.129 40 0 BBABMN CC(=O)N1CC[N@H+](CC(=O)[O-])C[C@H]1C ZINC000079420093 384143728 /nfs/dbraw/zinc/14/37/28/384143728.db2.gz CJONWHZLERQGDE-SSDOTTSWSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N1CC[N@H+](CC(=O)[O-])C[C@@H]1C ZINC000079420097 384142815 /nfs/dbraw/zinc/14/28/15/384142815.db2.gz CJONWHZLERQGDE-ZETCQYMHSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N1CC[N@@H+](CC(=O)[O-])[C@H](C)C1 ZINC000079420100 384141681 /nfs/dbraw/zinc/14/16/81/384141681.db2.gz WIMOTGCTFZPNQI-SSDOTTSWSA-N 0 1 200.238 -0.376 40 0 BBABMN CC(=O)N1CC[N@@H+](CC(=O)[O-])[C@@H](C)C1 ZINC000079420104 384143075 /nfs/dbraw/zinc/14/30/75/384143075.db2.gz WIMOTGCTFZPNQI-ZETCQYMHSA-N 0 1 200.238 -0.376 40 0 BBABMN CN(CC(=O)c1cnccn1)C(=O)CN ZINC000079435636 172620178 /nfs/dbraw/zinc/62/01/78/172620178.db2.gz LTNMBLXOOJQSHN-UHFFFAOYSA-N 0 1 208.221 -0.924 40 0 BBABMN CC(C)N(CC(=O)c1cnccn1)C(=O)CN ZINC000079435638 384146866 /nfs/dbraw/zinc/14/68/66/384146866.db2.gz VLRQXFHALYOYLT-UHFFFAOYSA-N 0 1 236.275 -0.145 40 0 BBABMN NCC(=O)N(CC(=O)c1cnccn1)C1CC1 ZINC000079435640 181348384 /nfs/dbraw/zinc/34/83/84/181348384.db2.gz RLEQUKKRQZYPMH-UHFFFAOYSA-N 0 1 234.259 -0.391 40 0 BBABMN CN(CC(=O)c1nccs1)C(=O)CN ZINC000079436200 384146808 /nfs/dbraw/zinc/14/68/08/384146808.db2.gz QEUDJZBTDMLPPN-UHFFFAOYSA-N 0 1 213.262 -0.257 40 0 BBABMN CS(=O)(=O)c1ncc2c(n1)CCNC2 ZINC000082371743 385342941 /nfs/dbraw/zinc/34/29/41/385342941.db2.gz XBFXAPZVSDCZBN-UHFFFAOYSA-N 0 1 213.262 -0.474 40 0 BBABMN CS(=O)(=O)Cc1nc(O)cc(=O)[nH]1 ZINC000082473646 385110682 /nfs/dbraw/zinc/11/06/82/385110682.db2.gz LIKKOVHKTJXEGI-UHFFFAOYSA-N 0 1 204.207 -0.980 40 0 BBABMN O=C(c1cc[nH]c(=O)c1)N1CCNCC1 ZINC000082640316 182654552 /nfs/dbraw/zinc/65/45/52/182654552.db2.gz HHTCPBWEJLNOMA-UHFFFAOYSA-N 0 1 207.233 -0.580 40 0 BBABMN Cn1cccc(C(=O)N2CCNCC2)c1=O ZINC000082651828 384742602 /nfs/dbraw/zinc/74/26/02/384742602.db2.gz NYFZTTWADTWDBW-UHFFFAOYSA-N 0 1 221.260 -0.569 40 0 BBABMN Cc1cc(C(=O)N2CCNCC2)n(C)n1 ZINC000085165491 526255084 /nfs/dbraw/zinc/25/50/84/526255084.db2.gz ANXXRIUOGKJENX-UHFFFAOYSA-N 0 1 208.265 -0.226 40 0 BBABMN CCCCS(=O)(=O)c1n[nH]c(N)n1 ZINC000085343321 343591944 /nfs/dbraw/zinc/59/19/44/343591944.db2.gz WOXRDHHOLWPNLF-UHFFFAOYSA-N 0 1 204.255 -0.039 40 0 BBABMN COCCc1cnc(N2CC[NH2+]CC2)[n-]c1=O ZINC000085395862 385159652 /nfs/dbraw/zinc/15/96/52/385159652.db2.gz QHYMOAKKTLOIPQ-UHFFFAOYSA-N 0 1 238.291 -0.632 40 0 BBABMN Nc1n[nH]c(N2CCN(c3ncccn3)CC2)n1 ZINC000090671134 388457118 /nfs/dbraw/zinc/45/71/18/388457118.db2.gz SVVPMXFODGIIAF-UHFFFAOYSA-N 0 1 246.278 -0.497 40 0 BBABMN C[N@H+]1CCc2nn(CC(=O)[O-])c(=O)cc2C1 ZINC000095097465 173174150 /nfs/dbraw/zinc/17/41/50/173174150.db2.gz ZCYBTFJZPGQFEH-UHFFFAOYSA-N 0 1 223.232 -0.684 40 0 BBABMN C[C@@H](C(=O)[O-])n1nc2c(cc1=O)C[N@H+](C)CC2 ZINC000095097466 385426960 /nfs/dbraw/zinc/42/69/60/385426960.db2.gz MTOOUOJRRMNKKV-ZETCQYMHSA-N 0 1 237.259 -0.123 40 0 BBABMN C[C@H](C(=O)[O-])n1nc2c(cc1=O)C[N@H+](C)CC2 ZINC000095097467 385427022 /nfs/dbraw/zinc/42/70/22/385427022.db2.gz MTOOUOJRRMNKKV-SSDOTTSWSA-N 0 1 237.259 -0.123 40 0 BBABMN O=C([C@H]1CCCN1C[C@@H]1CO1)N1CCOCC1 ZINC000095097830 385450361 /nfs/dbraw/zinc/45/03/61/385450361.db2.gz OBOQIELAMFFKRS-GHMZBOCLSA-N 0 1 240.303 -0.292 40 0 BBABMN O=C([C@@H]1CCCN1C[C@@H]1CO1)N1CCOCC1 ZINC000095097831 385450136 /nfs/dbraw/zinc/45/01/36/385450136.db2.gz OBOQIELAMFFKRS-MNOVXSKESA-N 0 1 240.303 -0.292 40 0 BBABMN CC(=O)O[C@]1(O)C[C@@H]2C[C@H](O)C[C@H]1N2C ZINC000095891418 384404590 /nfs/dbraw/zinc/40/45/90/384404590.db2.gz ZOEKPECIPVPBCF-AXTSPUMRSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@]1(O)C[C@@H]2C[C@H](O)C[C@H]1[N@H+]2C ZINC000095891418 384404581 /nfs/dbraw/zinc/40/45/81/384404581.db2.gz ZOEKPECIPVPBCF-AXTSPUMRSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@@]1(O)C[C@@H]2C[C@H](O)C[C@H]1N2C ZINC000095891419 384405537 /nfs/dbraw/zinc/40/55/37/384405537.db2.gz ZOEKPECIPVPBCF-QEYWKRMJSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@@]1(O)C[C@@H]2C[C@H](O)C[C@H]1[N@H+]2C ZINC000095891419 384405534 /nfs/dbraw/zinc/40/55/34/384405534.db2.gz ZOEKPECIPVPBCF-QEYWKRMJSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@]1(O)C[C@@H]2C[C@@H](O)C[C@H]1N2C ZINC000095891420 187288709 /nfs/dbraw/zinc/28/87/09/187288709.db2.gz ZOEKPECIPVPBCF-SGIHWFKDSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@]1(O)C[C@@H]2C[C@@H](O)C[C@H]1[N@H+]2C ZINC000095891420 187288707 /nfs/dbraw/zinc/28/87/07/187288707.db2.gz ZOEKPECIPVPBCF-SGIHWFKDSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@@]1(O)C[C@@H]2C[C@@H](O)C[C@H]1N2C ZINC000095891421 187288528 /nfs/dbraw/zinc/28/85/28/187288528.db2.gz ZOEKPECIPVPBCF-JLIMGVALSA-N 0 1 215.249 -0.535 40 0 BBABMN CC(=O)O[C@@]1(O)C[C@@H]2C[C@@H](O)C[C@H]1[N@H+]2C ZINC000095891421 187288526 /nfs/dbraw/zinc/28/85/26/187288526.db2.gz ZOEKPECIPVPBCF-JLIMGVALSA-N 0 1 215.249 -0.535 40 0 BBABMN O=C(c1ccn[nH]1)N1CC[C@H]2NC(=O)C[C@@H]21 ZINC000096081169 384433333 /nfs/dbraw/zinc/43/33/33/384433333.db2.gz ILNDNMDXQNGGKA-SVRRBLITSA-N 0 1 220.232 -0.487 40 0 BBABMN O=C(c1ccn[nH]1)N1CC[C@@H]2NC(=O)C[C@@H]21 ZINC000096081170 384433439 /nfs/dbraw/zinc/43/34/39/384433439.db2.gz ILNDNMDXQNGGKA-XPUUQOCRSA-N 0 1 220.232 -0.487 40 0 BBABMN O=C(c1ccn[nH]1)N1CC[C@H]2NC(=O)C[C@H]21 ZINC000096081171 384435063 /nfs/dbraw/zinc/43/50/63/384435063.db2.gz ILNDNMDXQNGGKA-HTRCEHHLSA-N 0 1 220.232 -0.487 40 0 BBABMN O=C(c1ccn[nH]1)N1CC[C@@H]2NC(=O)C[C@H]21 ZINC000096081172 384434422 /nfs/dbraw/zinc/43/44/22/384434422.db2.gz ILNDNMDXQNGGKA-POYBYMJQSA-N 0 1 220.232 -0.487 40 0 BBABMN Cn1cnc2c1CCN[C@@H]2CN1CCOCC1 ZINC000096084890 384434856 /nfs/dbraw/zinc/43/48/56/384434856.db2.gz IYQSAUIIWBVDBT-SNVBAGLBSA-N 0 1 236.319 -0.061 40 0 BBABMN Cn1cnc2c1CCN[C@H]2CN1CCOCC1 ZINC000096084891 384434246 /nfs/dbraw/zinc/43/42/46/384434246.db2.gz IYQSAUIIWBVDBT-JTQLQIEISA-N 0 1 236.319 -0.061 40 0 BBABMN Cn1ccnc1CN1C[C@@H]2C(=O)N(C)C[C@@H]2C1 ZINC000096244940 173188067 /nfs/dbraw/zinc/18/80/67/173188067.db2.gz KRPKPGDAFRNDRU-ZJUUUORDSA-N 0 1 234.303 -0.060 40 0 BBABMN C(c1nnc2n1CCCNC2)N1CCOCC1 ZINC000096259694 384447302 /nfs/dbraw/zinc/44/73/02/384447302.db2.gz YORKFBXTQICJJX-UHFFFAOYSA-N 0 1 237.307 -0.396 40 0 BBABMN Nc1c[nH]n(-c2ccncc2)c(=O)c1=O ZINC000096347475 384930189 /nfs/dbraw/zinc/93/01/89/384930189.db2.gz DOYWPTVPINLKCS-UHFFFAOYSA-N 0 1 204.189 -0.085 40 0 BBABMN O=C([O-])CC[N@H+]1CCC[C@H](N2CCNC2=O)C1 ZINC000096515846 385257722 /nfs/dbraw/zinc/25/77/22/385257722.db2.gz HCXJLECAEDNARH-VIFPVBQESA-N 0 1 241.291 -0.049 40 0 BBABMN O=C([O-])CC[N@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000096515847 385257930 /nfs/dbraw/zinc/25/79/30/385257930.db2.gz HCXJLECAEDNARH-SECBINFHSA-N 0 1 241.291 -0.049 40 0 BBABMN Cc1cc(=O)n2nc(N3CC[NH2+]CC3)[n-]c2n1 ZINC000096516049 385258689 /nfs/dbraw/zinc/25/86/89/385258689.db2.gz SMNUORZJQVTEMB-UHFFFAOYSA-N 0 1 234.263 -0.864 40 0 BBABMN C[C@@H](Cn1cc(C(=O)[O-])nn1)[NH+]1CCOCC1 ZINC000096516077 385257540 /nfs/dbraw/zinc/25/75/40/385257540.db2.gz WPQZUJFYTZMUGI-QMMMGPOBSA-N 0 1 240.263 -0.303 40 0 BBABMN C[C@H](Cn1cc(C(=O)[O-])nn1)[NH+]1CCOCC1 ZINC000096516078 385258280 /nfs/dbraw/zinc/25/82/80/385258280.db2.gz WPQZUJFYTZMUGI-MRVPVSSYSA-N 0 1 240.263 -0.303 40 0 BBABMN O=C(c1n[nH]c2c1CNC2)N1CCOCC1 ZINC000096516097 384464619 /nfs/dbraw/zinc/46/46/19/384464619.db2.gz IHNFKPMVIALFGY-UHFFFAOYSA-N 0 1 222.248 -0.515 40 0 BBABMN O=c1[nH]c(N2CCCC2)nc2c1CNC2 ZINC000096516478 385258446 /nfs/dbraw/zinc/25/84/46/385258446.db2.gz AENUJQAQVYGVGL-UHFFFAOYSA-N 0 1 206.249 -0.027 40 0 BBABMN O=c1[n-]c(N2CCOCC2)nc2c1C[NH2+]C2 ZINC000096516492 385259087 /nfs/dbraw/zinc/25/90/87/385259087.db2.gz KPNQROFUFYBDCI-UHFFFAOYSA-N 0 1 222.248 -0.790 40 0 BBABMN O=c1[nH]c(N2CCSCC2)nc2c1CNC2 ZINC000096516493 385258647 /nfs/dbraw/zinc/25/86/47/385258647.db2.gz XSIBYRHVFSCWBY-UHFFFAOYSA-N 0 1 238.316 -0.074 40 0 BBABMN Cn1cnnc1C[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000096517083 385255422 /nfs/dbraw/zinc/25/54/22/385255422.db2.gz YDGXLQOAUXUTMJ-ZETCQYMHSA-N 0 1 210.237 -0.278 40 0 BBABMN Cn1cnnc1C[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000096517083 385255420 /nfs/dbraw/zinc/25/54/20/385255420.db2.gz YDGXLQOAUXUTMJ-ZETCQYMHSA-N 0 1 210.237 -0.278 40 0 BBABMN Cn1cnnc1C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000096517084 385256008 /nfs/dbraw/zinc/25/60/08/385256008.db2.gz YDGXLQOAUXUTMJ-SSDOTTSWSA-N 0 1 210.237 -0.278 40 0 BBABMN Cn1cnnc1C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000096517084 385255999 /nfs/dbraw/zinc/25/59/99/385255999.db2.gz YDGXLQOAUXUTMJ-SSDOTTSWSA-N 0 1 210.237 -0.278 40 0 BBABMN NCc1nnc2c(=O)n(C3CC3)ccn12 ZINC000096517207 385255833 /nfs/dbraw/zinc/25/58/33/385255833.db2.gz YLXCEDLIJUNSDI-UHFFFAOYSA-N 0 1 205.221 -0.315 40 0 BBABMN Cn1ccc(CNCCN2CCOCC2)n1 ZINC000096524391 384464851 /nfs/dbraw/zinc/46/48/51/384464851.db2.gz VEOLWQRYKKYGAP-UHFFFAOYSA-N 0 1 224.308 -0.158 40 0 BBABMN CS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(N)cc1 ZINC000096525041 385277006 /nfs/dbraw/zinc/27/70/06/385277006.db2.gz CJQMEDKNSKPOOS-VHSXEESVSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(N)cc1 ZINC000096525043 385277488 /nfs/dbraw/zinc/27/74/88/385277488.db2.gz CJQMEDKNSKPOOS-NXEZZACHSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(N)cc1 ZINC000096525045 385278011 /nfs/dbraw/zinc/27/80/11/385278011.db2.gz CJQMEDKNSKPOOS-UWVGGRQHSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(N)cc1 ZINC000096525047 385277880 /nfs/dbraw/zinc/27/78/80/385277880.db2.gz CJQMEDKNSKPOOS-ZJUUUORDSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(N)c1 ZINC000096525056 385276983 /nfs/dbraw/zinc/27/69/83/385276983.db2.gz NDOLONOXOHSMPH-VHSXEESVSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(N)c1 ZINC000096525058 385277074 /nfs/dbraw/zinc/27/70/74/385277074.db2.gz NDOLONOXOHSMPH-NXEZZACHSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(N)c1 ZINC000096525060 385278870 /nfs/dbraw/zinc/27/88/70/385278870.db2.gz NDOLONOXOHSMPH-UWVGGRQHSA-N 0 1 244.316 -0.326 40 0 BBABMN CS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(N)c1 ZINC000096525062 385277051 /nfs/dbraw/zinc/27/70/51/385277051.db2.gz NDOLONOXOHSMPH-ZJUUUORDSA-N 0 1 244.316 -0.326 40 0 BBABMN CN(C)c1ncc(S(C)(=O)=O)c(O)n1 ZINC000096533113 172582076 /nfs/dbraw/zinc/58/20/76/172582076.db2.gz SQABUEJKRGJHEH-UHFFFAOYSA-N 0 1 217.250 -0.348 40 0 BBABMN Cn1[nH]c(C2CCN(C(=O)CO)CC2)cc1=O ZINC000100711014 384652203 /nfs/dbraw/zinc/65/22/03/384652203.db2.gz LSFMSACCAFLKFI-UHFFFAOYSA-N 0 1 239.275 -0.176 40 0 BBABMN Cn1[nH]c([C@@H]2CCCN(C(=O)CO)C2)cc1=O ZINC000100711016 384651689 /nfs/dbraw/zinc/65/16/89/384651689.db2.gz XGZFNCHDBOJVCO-MRVPVSSYSA-N 0 1 239.275 -0.176 40 0 BBABMN Cn1[nH]c([C@H]2CCCN(C(=O)CO)C2)cc1=O ZINC000100711017 384650824 /nfs/dbraw/zinc/65/08/24/384650824.db2.gz XGZFNCHDBOJVCO-QMMMGPOBSA-N 0 1 239.275 -0.176 40 0 BBABMN COC(=O)Cc1c[nH]n(CCO)c1=O ZINC000103635727 387454429 /nfs/dbraw/zinc/45/44/29/387454429.db2.gz ZTPZTZXBKKWQCV-UHFFFAOYSA-N 0 1 200.194 -0.704 40 0 BBABMN Cn1c(=O)[nH]c([O-])c(C2CC[NH2+]CC2)c1=O ZINC000103720819 387460970 /nfs/dbraw/zinc/46/09/70/387460970.db2.gz FKUSBCUGOXJDIX-SSDOTTSWSA-N 0 1 225.248 -0.690 40 0 BBABMN Cn1c(=O)[nH]c([O-])c(C2CC[NH2+]CC2)c1=O ZINC000103720823 384375601 /nfs/dbraw/zinc/37/56/01/384375601.db2.gz FKUSBCUGOXJDIX-ZETCQYMHSA-N 0 1 225.248 -0.690 40 0 BBABMN Cn1c(=O)[nH]c([O-])c(C2CC[NH+](C)CC2)c1=O ZINC000103720836 173000900 /nfs/dbraw/zinc/00/09/00/173000900.db2.gz KLRQTZLBGCBKEG-MRVPVSSYSA-N 0 1 239.275 -0.347 40 0 BBABMN Cn1c(=O)[nH]c([O-])c(C2CC[NH+](C)CC2)c1=O ZINC000103720839 173000452 /nfs/dbraw/zinc/00/04/52/173000452.db2.gz KLRQTZLBGCBKEG-QMMMGPOBSA-N 0 1 239.275 -0.347 40 0 BBABMN O=c1[n-][n+](=O)c2ccccc2n1COCCO ZINC000103836677 384786873 /nfs/dbraw/zinc/78/68/73/384786873.db2.gz FOXSSNNQPQZHKB-UHFFFAOYSA-O 0 1 238.223 -0.790 40 0 BBABMN O=c1n[n+]([O-])c2ccccc2n1COCCO ZINC000103836677 384786865 /nfs/dbraw/zinc/78/68/65/384786865.db2.gz FOXSSNNQPQZHKB-UHFFFAOYSA-O 0 1 238.223 -0.790 40 0 BBABMN C/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000104203176 384811334 /nfs/dbraw/zinc/81/13/34/384811334.db2.gz KNNHELDBIRTMIF-IYECPERRSA-N 0 1 228.251 -0.308 40 0 BBABMN COC[C@H]1Cn2nnc(-c3cnn(C)c3)c2CN1 ZINC000106806705 388616412 /nfs/dbraw/zinc/61/64/12/388616412.db2.gz XUICXRIWCMXVFJ-SECBINFHSA-N 0 1 248.290 -0.203 40 0 BBABMN COC[C@@H]1Cn2nnc(-c3cnn(C)c3)c2CN1 ZINC000106806708 174519283 /nfs/dbraw/zinc/51/92/83/174519283.db2.gz XUICXRIWCMXVFJ-VIFPVBQESA-N 0 1 248.290 -0.203 40 0 BBABMN CN1CCN(Cc2cn3c(n2)CNCC3)CC1 ZINC000107491950 173089863 /nfs/dbraw/zinc/08/98/63/173089863.db2.gz AAPZAELHBIYZQX-UHFFFAOYSA-N 0 1 235.335 -0.266 40 0 BBABMN O=c1cccnn1C[C@@H]1CNCc2nccn2C1 ZINC000109670906 183003862 /nfs/dbraw/zinc/00/38/62/183003862.db2.gz IHDWBRKJVFADIG-SNVBAGLBSA-N 0 1 245.286 -0.141 40 0 BBABMN O=c1cccnn1C[C@H]1CNCc2nccn2C1 ZINC000109670909 183003986 /nfs/dbraw/zinc/00/39/86/183003986.db2.gz IHDWBRKJVFADIG-JTQLQIEISA-N 0 1 245.286 -0.141 40 0 BBABMN O=C1CCCN1Cc1nnc2n1CCCNC2 ZINC000109723283 388616794 /nfs/dbraw/zinc/61/67/94/388616794.db2.gz BZESZELQMYILMM-UHFFFAOYSA-N 0 1 235.291 -0.106 40 0 BBABMN CCc1cc(=O)n2nc(N3CC[NH2+]CC3)[n-]c2n1 ZINC000110755364 398300937 /nfs/dbraw/zinc/30/09/37/398300937.db2.gz MTLQXFGMYDUFJS-UHFFFAOYSA-N 0 1 248.290 -0.610 40 0 BBABMN Cc1nc(CS(C)(=O)=O)c(N)n1C ZINC000110771128 388650130 /nfs/dbraw/zinc/65/01/30/388650130.db2.gz ZCQAPKQIACWOTN-UHFFFAOYSA-N 0 1 203.267 -0.145 40 0 BBABMN Nc1cc(N2CCNC(=O)C2)nc(C2CC2)n1 ZINC000126872430 343786973 /nfs/dbraw/zinc/78/69/73/343786973.db2.gz OWWFWJNUOJZJBK-UHFFFAOYSA-N 0 1 233.275 -0.128 40 0 BBABMN O=c1[nH]c(=S)nc2n(CCO)[n-]cc1-2 ZINC000137817920 368346004 /nfs/dbraw/zinc/34/60/04/368346004.db2.gz ZMGSEHSHSZJBTH-UHFFFAOYSA-N 0 1 212.234 -0.274 40 0 BBABMN CN(C)C(=O)[C@@H]1CN(C)CC[N@@H+](CC(=O)[O-])C1 ZINC000205679585 347453815 /nfs/dbraw/zinc/45/38/15/347453815.db2.gz PTOQYYBNZXCLOM-SECBINFHSA-N 0 1 243.307 -0.977 40 0 BBABMN C[C@]1(C(=O)N2CCSCC2)CNCCO1 ZINC000205690412 368358136 /nfs/dbraw/zinc/35/81/36/368358136.db2.gz JFLOEVVHQNUMDW-SNVBAGLBSA-N 0 1 230.333 -0.060 40 0 BBABMN C[C@@]1(C(=O)N2CCSCC2)CNCCO1 ZINC000205690424 348575915 /nfs/dbraw/zinc/57/59/15/348575915.db2.gz JFLOEVVHQNUMDW-JTQLQIEISA-N 0 1 230.333 -0.060 40 0 BBABMN N[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1 ZINC000210015858 385058299 /nfs/dbraw/zinc/05/82/99/385058299.db2.gz FMKMFJYYYASUJV-WDEREUQCSA-N 0 1 240.328 -0.100 40 0 BBABMN N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1 ZINC000210015887 385057141 /nfs/dbraw/zinc/05/71/41/385057141.db2.gz FMKMFJYYYASUJV-GHMZBOCLSA-N 0 1 240.328 -0.100 40 0 BBABMN N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1 ZINC000210015912 385058070 /nfs/dbraw/zinc/05/80/70/385058070.db2.gz FMKMFJYYYASUJV-MNOVXSKESA-N 0 1 240.328 -0.100 40 0 BBABMN CCn1c([O-])cc(=O)n(C2CC[NH2+]CC2)c1=O ZINC000215681888 385322882 /nfs/dbraw/zinc/32/28/82/385322882.db2.gz ZELBOQHFRWEVLZ-UHFFFAOYSA-N 0 1 239.275 -0.061 40 0 BBABMN c1nc(N2CCOCC2)nc2c1CCNC2 ZINC000215683743 385849002 /nfs/dbraw/zinc/84/90/02/385849002.db2.gz XVGYCDNXNFKDQK-UHFFFAOYSA-N 0 1 220.276 -0.041 40 0 BBABMN C[NH+]1CCN(Cc2ncc(C(=O)[O-])cn2)CC1 ZINC000216948514 173091091 /nfs/dbraw/zinc/09/10/91/173091091.db2.gz HKXBXEJZKWBKIC-UHFFFAOYSA-N 0 1 236.275 -0.078 40 0 BBABMN C[N@H+]1CCc2nn(CCC(=O)[O-])c(=O)cc2C1 ZINC000217585625 173173395 /nfs/dbraw/zinc/17/33/95/173173395.db2.gz NHLRHGHWENHSII-UHFFFAOYSA-N 0 1 237.259 -0.294 40 0 BBABMN CCS(=O)(=O)C1C(=O)N2CCC[C@@H]12 ZINC000217737131 388379910 /nfs/dbraw/zinc/37/99/10/388379910.db2.gz UWARWQQYNGXMQY-NKWVEPMBSA-N 0 1 203.263 -0.206 40 0 BBABMN CCS(=O)(=O)C1C(=O)N2CCC[C@@H]12 ZINC000217737223 388380207 /nfs/dbraw/zinc/38/02/07/388380207.db2.gz UWARWQQYNGXMQY-BQBZGAKWSA-N 0 1 203.263 -0.206 40 0 BBABMN CCS(=O)(=O)C1C(=O)N2CCC[C@H]12 ZINC000217737308 388380280 /nfs/dbraw/zinc/38/02/80/388380280.db2.gz UWARWQQYNGXMQY-RNFRBKRXSA-N 0 1 203.263 -0.206 40 0 BBABMN CCS(=O)(=O)C1C(=O)N2CCC[C@H]12 ZINC000217737386 388572386 /nfs/dbraw/zinc/57/23/86/388572386.db2.gz UWARWQQYNGXMQY-RQJHMYQMSA-N 0 1 203.263 -0.206 40 0 BBABMN CCOC[C@@]1(N)C[C@@H]1S(=O)(=O)CC ZINC000217971535 388575282 /nfs/dbraw/zinc/57/52/82/388575282.db2.gz UYRKMWXQLWEULF-YUMQZZPRSA-N 0 1 207.295 -0.073 40 0 BBABMN CCOC[C@]1(N)C[C@@H]1S(=O)(=O)CC ZINC000217971611 388574561 /nfs/dbraw/zinc/57/45/61/388574561.db2.gz UYRKMWXQLWEULF-JGVFFNPUSA-N 0 1 207.295 -0.073 40 0 BBABMN CCOC[C@@]1(N)C[C@H]1S(=O)(=O)CC ZINC000217971698 170444005 /nfs/dbraw/zinc/44/40/05/170444005.db2.gz UYRKMWXQLWEULF-SFYZADRCSA-N 0 1 207.295 -0.073 40 0 BBABMN CCOC[C@]1(N)C[C@H]1S(=O)(=O)CC ZINC000217971785 388385069 /nfs/dbraw/zinc/38/50/69/388385069.db2.gz UYRKMWXQLWEULF-HTQZYQBOSA-N 0 1 207.295 -0.073 40 0 BBABMN N[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217979897 388385171 /nfs/dbraw/zinc/38/51/71/388385171.db2.gz CXRFXLVWKPEFNQ-VHSXEESVSA-N 0 1 227.285 -0.078 40 0 BBABMN N[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217979974 388384884 /nfs/dbraw/zinc/38/48/84/388384884.db2.gz CXRFXLVWKPEFNQ-UWVGGRQHSA-N 0 1 227.285 -0.078 40 0 BBABMN N[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217980037 388385157 /nfs/dbraw/zinc/38/51/57/388385157.db2.gz CXRFXLVWKPEFNQ-NXEZZACHSA-N 0 1 227.285 -0.078 40 0 BBABMN N[C@]1(CO)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217980119 388385004 /nfs/dbraw/zinc/38/50/04/388385004.db2.gz CXRFXLVWKPEFNQ-ZJUUUORDSA-N 0 1 227.285 -0.078 40 0 BBABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)CO ZINC000218014821 388385854 /nfs/dbraw/zinc/38/58/54/388385854.db2.gz YAMGNOASKAPGIJ-MXWKQRLJSA-N 0 1 241.312 -0.113 40 0 BBABMN CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)CO ZINC000218014902 388385569 /nfs/dbraw/zinc/38/55/69/388385569.db2.gz YAMGNOASKAPGIJ-VWYCJHECSA-N 0 1 241.312 -0.113 40 0 BBABMN CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)CO ZINC000218014989 388385612 /nfs/dbraw/zinc/38/56/12/388385612.db2.gz YAMGNOASKAPGIJ-AXFHLTTASA-N 0 1 241.312 -0.113 40 0 BBABMN CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)CO ZINC000218015066 388385763 /nfs/dbraw/zinc/38/57/63/388385763.db2.gz YAMGNOASKAPGIJ-DCAQKATOSA-N 0 1 241.312 -0.113 40 0 BBABMN NCC(=O)N(N)c1cccc([N+](=O)[O-])c1 ZINC000221951981 490456447 /nfs/dbraw/zinc/45/64/47/490456447.db2.gz SQFUNYUCNXPWID-UHFFFAOYSA-N 0 1 210.193 -0.240 40 0 BBABMN C[NH+]1CCN(C(=O)N/C=C/C(=O)[O-])CC1 ZINC000222698752 173070332 /nfs/dbraw/zinc/07/03/32/173070332.db2.gz DUIVKGRJJBLYJJ-NSCUHMNNSA-N 0 1 213.237 -0.458 40 0 BBABMN Cc1nnc(SCCNS(C)(=O)=O)[nH]1 ZINC000222992798 386073327 /nfs/dbraw/zinc/07/33/27/386073327.db2.gz XCMJYSVQVQJDLH-UHFFFAOYSA-N 0 1 236.322 -0.246 40 0 BBABMN C[NH+]1CCN(c2cc(C(=O)[O-])cnn2)CC1 ZINC000225737495 523923461 /nfs/dbraw/zinc/92/34/61/523923461.db2.gz ALBVYBODKPTAPP-UHFFFAOYSA-N 0 1 222.248 -0.073 40 0 BBABMN C[C@@H]1[C@@H](N)C(=O)N1c1cnn(CCF)c1 ZINC000225778016 525661530 /nfs/dbraw/zinc/66/15/30/525661530.db2.gz NZYQANHOQJKMNB-HTRCEHHLSA-N 0 1 212.228 -0.085 40 0 BBABMN C[C@H]1[C@@H](N)C(=O)N1c1cnn(CCF)c1 ZINC000225778040 525088529 /nfs/dbraw/zinc/08/85/29/525088529.db2.gz NZYQANHOQJKMNB-POYBYMJQSA-N 0 1 212.228 -0.085 40 0 BBABMN C[C@@H]1[C@H](N)C(=O)N1c1cnn(CCF)c1 ZINC000225778063 525700632 /nfs/dbraw/zinc/70/06/32/525700632.db2.gz NZYQANHOQJKMNB-SVRRBLITSA-N 0 1 212.228 -0.085 40 0 BBABMN C[C@H]1[C@H](N)C(=O)N1c1cnn(CCF)c1 ZINC000225778087 525105198 /nfs/dbraw/zinc/10/51/98/525105198.db2.gz NZYQANHOQJKMNB-XPUUQOCRSA-N 0 1 212.228 -0.085 40 0 BBABMN COCCn1cc(N2C(=O)[C@@H](N)[C@@H]2C)cn1 ZINC000225778117 522101723 /nfs/dbraw/zinc/10/17/23/522101723.db2.gz GBRXFYCRFNBHGC-CBAPKCEASA-N 0 1 224.264 -0.408 40 0 BBABMN COCCn1cc(N2C(=O)[C@H](N)[C@@H]2C)cn1 ZINC000225778134 522100386 /nfs/dbraw/zinc/10/03/86/522100386.db2.gz GBRXFYCRFNBHGC-IONNQARKSA-N 0 1 224.264 -0.408 40 0 BBABMN COCCn1cc(N2C(=O)[C@@H](N)[C@H]2C)cn1 ZINC000225778158 522099788 /nfs/dbraw/zinc/09/97/88/522099788.db2.gz GBRXFYCRFNBHGC-APPZFPTMSA-N 0 1 224.264 -0.408 40 0 BBABMN COCCn1cc(N2C(=O)[C@H](N)[C@H]2C)cn1 ZINC000225778179 522100659 /nfs/dbraw/zinc/10/06/59/522100659.db2.gz GBRXFYCRFNBHGC-VXNVDRBHSA-N 0 1 224.264 -0.408 40 0 BBABMN O=C(CN1CC[C@@H](CO)C1)NC[C@@H]1CCCO1 ZINC000225969486 385325625 /nfs/dbraw/zinc/32/56/25/385325625.db2.gz BLTXJFMJNFSSDN-MNOVXSKESA-N 0 1 242.319 -0.404 40 0 BBABMN CO[C@@H]1C[N@@H+](CCC(=O)[O-])C[C@@H]1OC ZINC000234786596 343794865 /nfs/dbraw/zinc/79/48/65/343794865.db2.gz RSTSIZZDYXKUNV-OCAPTIKFSA-N 0 1 203.238 -0.193 40 0 BBABMN CO[C@@H]1C[N@H+]([C@@H](C)C(=O)[O-])C[C@@H]1OC ZINC000234814967 343794761 /nfs/dbraw/zinc/79/47/61/343794761.db2.gz MFYYQQLRUOVRQG-BIIVOSGPSA-N 0 1 203.238 -0.195 40 0 BBABMN CO[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])C[C@@H]1OC ZINC000234820495 343795092 /nfs/dbraw/zinc/79/50/92/343795092.db2.gz MFYYQQLRUOVRQG-PRJMDXOYSA-N 0 1 203.238 -0.195 40 0 BBABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)CO ZINC000242722974 384136297 /nfs/dbraw/zinc/13/62/97/384136297.db2.gz YAMGNOASKAPGIJ-GMTAPVOTSA-N 0 1 241.312 -0.113 40 0 BBABMN CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)CO ZINC000242722976 384136556 /nfs/dbraw/zinc/13/65/56/384136556.db2.gz YAMGNOASKAPGIJ-HBNTYKKESA-N 0 1 241.312 -0.113 40 0 BBABMN O=C([O-])[C@@H]1CCC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000245204231 343591913 /nfs/dbraw/zinc/59/19/13/343591913.db2.gz DOJJWVPFWBVDKB-BDAKNGLRSA-N 0 1 247.316 -0.030 40 0 BBABMN O=C([O-])[C@H]1CCC[N@H+]([C@H]2CCS(=O)(=O)C2)C1 ZINC000245204232 343591992 /nfs/dbraw/zinc/59/19/92/343591992.db2.gz DOJJWVPFWBVDKB-IUCAKERBSA-N 0 1 247.316 -0.030 40 0 BBABMN COCCNC(=O)C[C@H]1CNCc2ccnn21 ZINC000247839149 174322688 /nfs/dbraw/zinc/32/26/88/174322688.db2.gz KHIVUHDRDCWMHO-JTQLQIEISA-N 0 1 238.291 -0.320 40 0 BBABMN COCCNC(=O)C[C@@H]1CNCc2ccnn21 ZINC000247839153 174321658 /nfs/dbraw/zinc/32/16/58/174321658.db2.gz KHIVUHDRDCWMHO-SNVBAGLBSA-N 0 1 238.291 -0.320 40 0 BBABMN O=C([O-])[C@@H]1C[C@H](O)C[N@H+]1[C@H]1CCCC[C@H]1O ZINC000247855099 388670173 /nfs/dbraw/zinc/67/01/73/388670173.db2.gz JGYMXANLZRPFFZ-AATLWQCWSA-N 0 1 229.276 -0.190 40 0 BBABMN CC(C)N1CCN(c2ncccn2)[C@@H](C(N)=O)C1 ZINC000248005610 388671675 /nfs/dbraw/zinc/67/16/75/388671675.db2.gz PLHBQJVIMFRUMH-SNVBAGLBSA-N 0 1 249.318 -0.139 40 0 BBABMN CN(C)C(=O)[C@H]1CN(C)Cc2ccnn21 ZINC000248064715 173202178 /nfs/dbraw/zinc/20/21/78/173202178.db2.gz ZOZPCHFKQYHZFR-SECBINFHSA-N 0 1 208.265 -0.042 40 0 BBABMN CN(C)C(=O)[C@@H]1CN(C)Cc2ccnn21 ZINC000248064718 173201841 /nfs/dbraw/zinc/20/18/41/173201841.db2.gz ZOZPCHFKQYHZFR-VIFPVBQESA-N 0 1 208.265 -0.042 40 0 BBABMN COCCNC(=O)[C@@H]1CN(C)Cc2cncn21 ZINC000248094416 174326752 /nfs/dbraw/zinc/32/67/52/174326752.db2.gz XFCGAIDCXPULIM-JTQLQIEISA-N 0 1 238.291 -0.368 40 0 BBABMN COCCNC(=O)[C@H]1CN(C)Cc2cncn21 ZINC000248094420 174327290 /nfs/dbraw/zinc/32/72/90/174327290.db2.gz XFCGAIDCXPULIM-SNVBAGLBSA-N 0 1 238.291 -0.368 40 0 BBABMN CNC(=O)[C@@H]1CN(C)CCN1c1ccnc(C)n1 ZINC000248102059 388673387 /nfs/dbraw/zinc/67/33/87/388673387.db2.gz FDKHDKDAFSNZBP-JTQLQIEISA-N 0 1 249.318 -0.349 40 0 BBABMN CNC(=O)[C@@H]1CN(C)CCN1c1cc(C)ncn1 ZINC000248117896 388674592 /nfs/dbraw/zinc/67/45/92/388674592.db2.gz JFPHNDPLSWHISH-JTQLQIEISA-N 0 1 249.318 -0.349 40 0 BBABMN O=C(CN1CC[C@@H](CO)C1)NC[C@H]1CCCO1 ZINC000250982360 384483884 /nfs/dbraw/zinc/48/38/84/384483884.db2.gz BLTXJFMJNFSSDN-GHMZBOCLSA-N 0 1 242.319 -0.404 40 0 BBABMN O=S1(=O)C[C@H]2NCCN(CC3CC3)[C@@H]2C1 ZINC000253495451 385680011 /nfs/dbraw/zinc/68/00/11/385680011.db2.gz FGEUZSUOSUUGOP-NXEZZACHSA-N 0 1 230.333 -0.533 40 0 BBABMN O=S1(=O)C[C@@H]2NCCN(CC3CC3)[C@H]2C1 ZINC000253495452 385678530 /nfs/dbraw/zinc/67/85/30/385678530.db2.gz FGEUZSUOSUUGOP-UWVGGRQHSA-N 0 1 230.333 -0.533 40 0 BBABMN O=S1(=O)C[C@H]2[C@@H](C1)NCCN2CC1CC1 ZINC000253495454 385678987 /nfs/dbraw/zinc/67/89/87/385678987.db2.gz FGEUZSUOSUUGOP-ZJUUUORDSA-N 0 1 230.333 -0.533 40 0 BBABMN CCN1CCN[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495520 170000357 /nfs/dbraw/zinc/00/03/57/170000357.db2.gz HODHKGIHWXJAIV-HTQZYQBOSA-N 0 1 204.295 -0.923 40 0 BBABMN CCN1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495522 170000788 /nfs/dbraw/zinc/00/07/88/170000788.db2.gz HODHKGIHWXJAIV-SFYZADRCSA-N 0 1 204.295 -0.923 40 0 BBABMN CCN1CCN[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495523 170001161 /nfs/dbraw/zinc/00/11/61/170001161.db2.gz HODHKGIHWXJAIV-YUMQZZPRSA-N 0 1 204.295 -0.923 40 0 BBABMN CC(C)CN1CCN[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495564 350930131 /nfs/dbraw/zinc/93/01/31/350930131.db2.gz JIBXVXKFDBIJML-NXEZZACHSA-N 0 1 232.349 -0.287 40 0 BBABMN CC(C)CN1CCN[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495565 350929720 /nfs/dbraw/zinc/92/97/20/350929720.db2.gz JIBXVXKFDBIJML-UWVGGRQHSA-N 0 1 232.349 -0.287 40 0 BBABMN CC(C)CN1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495567 350929838 /nfs/dbraw/zinc/92/98/38/350929838.db2.gz JIBXVXKFDBIJML-ZJUUUORDSA-N 0 1 232.349 -0.287 40 0 BBABMN CS(=O)(=O)c1cn[n-]c1[C@H]1CC[NH2+]C1 ZINC000257197493 398201744 /nfs/dbraw/zinc/20/17/44/398201744.db2.gz BEVPKRALRPMSSU-LURJTMIESA-N 0 1 215.278 -0.110 40 0 BBABMN CS(=O)(=O)c1cn[n-]c1[C@@H]1CC[NH2+]C1 ZINC000257197494 398201495 /nfs/dbraw/zinc/20/14/95/398201495.db2.gz BEVPKRALRPMSSU-ZCFIWIBFSA-N 0 1 215.278 -0.110 40 0 BBABMN NC(=O)CCc1cncc([C@@H]2CNCCO2)n1 ZINC000257198047 181227863 /nfs/dbraw/zinc/22/78/63/181227863.db2.gz RICARZIMLMNCNO-JTQLQIEISA-N 0 1 236.275 -0.445 40 0 BBABMN NC(=O)CCc1cncc([C@H]2CNCCO2)n1 ZINC000257198048 181228270 /nfs/dbraw/zinc/22/82/70/181228270.db2.gz RICARZIMLMNCNO-SNVBAGLBSA-N 0 1 236.275 -0.445 40 0 BBABMN O=C1CO[C@H]2CN(Cc3cnc[nH]3)C[C@@H]2N1 ZINC000257208292 385752877 /nfs/dbraw/zinc/75/28/77/385752877.db2.gz BLNCZMAZWJWUDS-IUCAKERBSA-N 0 1 222.248 -0.891 40 0 BBABMN CO[C@H]1C[N@@H+](CC(=O)[O-])C[C@@]12CCCO2 ZINC000257215504 385753093 /nfs/dbraw/zinc/75/30/93/385753093.db2.gz CQLFIEQIPKWZKU-WPRPVWTQSA-N 0 1 215.249 -0.049 40 0 BBABMN COCC(=O)N1CCN(C(C)C)C[C@@H]1C(N)=O ZINC000257220558 174042868 /nfs/dbraw/zinc/04/28/68/174042868.db2.gz DLFGHZVEEDOBMX-SECBINFHSA-N 0 1 243.307 -0.961 40 0 BBABMN COCC(=O)N1CCN(C(C)C)C[C@H]1C(N)=O ZINC000257220559 174043160 /nfs/dbraw/zinc/04/31/60/174043160.db2.gz DLFGHZVEEDOBMX-VIFPVBQESA-N 0 1 243.307 -0.961 40 0 BBABMN CNC(=O)[C@@]1(C)CN(Cc2cnc[nH]2)CCO1 ZINC000257235038 173300549 /nfs/dbraw/zinc/30/05/49/173300549.db2.gz GWECSGMASZQJPC-LLVKDONJSA-N 0 1 238.291 -0.253 40 0 BBABMN CNC(=O)[C@]1(C)CN(Cc2cnc[nH]2)CCO1 ZINC000257235039 173308609 /nfs/dbraw/zinc/30/86/09/173308609.db2.gz GWECSGMASZQJPC-NSHDSACASA-N 0 1 238.291 -0.253 40 0 BBABMN CS(=O)(=O)N[C@@H]1CN(C2CCCC2)C[C@H]1O ZINC000257244805 385755049 /nfs/dbraw/zinc/75/50/49/385755049.db2.gz IMWPBBXSDLLPRD-NXEZZACHSA-N 0 1 248.348 -0.477 40 0 BBABMN O=C([O-])C[N@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257264640 385757284 /nfs/dbraw/zinc/75/72/84/385757284.db2.gz LVJWHFCWWNUNKH-WPRPVWTQSA-N 0 1 215.249 -0.313 40 0 BBABMN CS(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257272049 385758216 /nfs/dbraw/zinc/75/82/16/385758216.db2.gz NAWLXOKTKGJHMX-RKDXNWHRSA-N 0 1 234.321 -0.913 40 0 BBABMN CN(C)C(=O)[C@H]1CN(C)CC[N@@H+](CC(=O)[O-])C1 ZINC000257288273 173079924 /nfs/dbraw/zinc/07/99/24/173079924.db2.gz PTOQYYBNZXCLOM-VIFPVBQESA-N 0 1 243.307 -0.977 40 0 BBABMN CCCS(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257292135 169332082 /nfs/dbraw/zinc/33/20/82/169332082.db2.gz QKDGIGOKMBTGOS-RKDXNWHRSA-N 0 1 236.337 -0.667 40 0 BBABMN CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257295690 167319425 /nfs/dbraw/zinc/31/94/25/167319425.db2.gz QZMDEYXKFSBKHH-RKDXNWHRSA-N 0 1 236.337 -0.669 40 0 BBABMN CCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257303278 385760254 /nfs/dbraw/zinc/76/02/54/385760254.db2.gz SGNFLVJNRQNZDZ-NXEZZACHSA-N 0 1 248.348 -0.523 40 0 BBABMN CC(=O)N[C@@H]1C[N@@H+](CC2CCOCC2)C[C@H]1O ZINC000257306110 188020019 /nfs/dbraw/zinc/02/00/19/188020019.db2.gz SSYJAEBKKGEQQC-VXGBXAGGSA-N 0 1 242.319 -0.406 40 0 BBABMN CN(C)C(=O)[C@@H]1CNCc2cn(C)nc21 ZINC000257306762 172384800 /nfs/dbraw/zinc/38/48/00/172384800.db2.gz SVTSASTWSCRERS-MRVPVSSYSA-N 0 1 208.265 -0.305 40 0 BBABMN CN(C)C(=O)[C@H]1CNCc2cn(C)nc21 ZINC000257306763 172386096 /nfs/dbraw/zinc/38/60/96/172386096.db2.gz SVTSASTWSCRERS-QMMMGPOBSA-N 0 1 208.265 -0.305 40 0 BBABMN CN1CCN(Cc2ccncc2)[C@@H](C(N)=O)C1 ZINC000257325887 173091132 /nfs/dbraw/zinc/09/11/32/173091132.db2.gz WUXDZRKHWFBUEX-LLVKDONJSA-N 0 1 234.303 -0.317 40 0 BBABMN CN1CCN(Cc2ccncc2)[C@H](C(N)=O)C1 ZINC000257325888 173090101 /nfs/dbraw/zinc/09/01/01/173090101.db2.gz WUXDZRKHWFBUEX-NSHDSACASA-N 0 1 234.303 -0.317 40 0 BBABMN C[C@]1(C(N)=O)C[N@H+](C2CCOCC2)CCO1 ZINC000257337231 385763764 /nfs/dbraw/zinc/76/37/64/385763764.db2.gz YRYPMFFGIUHMQX-LLVKDONJSA-N 0 1 228.292 -0.258 40 0 BBABMN C[C@@]1(C(N)=O)C[N@H+](C2CCOCC2)CCO1 ZINC000257337232 385763629 /nfs/dbraw/zinc/76/36/29/385763629.db2.gz YRYPMFFGIUHMQX-NSHDSACASA-N 0 1 228.292 -0.258 40 0 BBABMN C[N@H+]1CCC[C@@H](C(=O)N2CC(C(=O)[O-])C2)C1 ZINC000257756058 345781641 /nfs/dbraw/zinc/78/16/41/345781641.db2.gz WZNAVGVWFCFPPM-MRVPVSSYSA-N 0 1 226.276 -0.129 40 0 BBABMN C[N@H+]1CCC[C@H](C(=O)N2CC(C(=O)[O-])C2)C1 ZINC000257756059 345781486 /nfs/dbraw/zinc/78/14/86/345781486.db2.gz WZNAVGVWFCFPPM-QMMMGPOBSA-N 0 1 226.276 -0.129 40 0 BBABMN CC(C)(C)OC(=O)N1CC[C@@](N)(C(N)=O)C1 ZINC000261507354 166654007 /nfs/dbraw/zinc/65/40/07/166654007.db2.gz HRJQDAOWSKNALI-JTQLQIEISA-N 0 1 229.280 -0.190 40 0 BBABMN CC(C)(C)OC(=O)N1CC[C@](N)(C(N)=O)C1 ZINC000261507355 490271916 /nfs/dbraw/zinc/27/19/16/490271916.db2.gz HRJQDAOWSKNALI-SNVBAGLBSA-N 0 1 229.280 -0.190 40 0 BBABMN CN(C)C(=O)COCc1noc2c1CNCC2 ZINC000306138749 172372640 /nfs/dbraw/zinc/37/26/40/172372640.db2.gz SGHATNCWKSCXSO-UHFFFAOYSA-N 0 1 239.275 -0.075 40 0 BBABMN CC(=O)N(C)Cc1nnc2n1CCCNC2 ZINC000306140129 188218917 /nfs/dbraw/zinc/21/89/17/188218917.db2.gz ULDJMIZHOLSMQQ-UHFFFAOYSA-N 0 1 223.280 -0.250 40 0 BBABMN Cn1nc(C(=O)N2CCOCC2)c2c1CNC2 ZINC000306140845 385991080 /nfs/dbraw/zinc/99/10/80/385991080.db2.gz VFHGNDLVRBCTCC-UHFFFAOYSA-N 0 1 236.275 -0.504 40 0 BBABMN CS(=O)(=O)NCc1noc2c1CNCC2 ZINC000306143773 388629731 /nfs/dbraw/zinc/62/97/31/388629731.db2.gz YLTCUZSRAQXMCS-UHFFFAOYSA-N 0 1 231.277 -0.631 40 0 BBABMN CNc1cc(C2CC2)nc(NCCO)n1 ZINC000329039696 173209275 /nfs/dbraw/zinc/20/92/75/173209275.db2.gz RYUYBOJCGBGCMR-UHFFFAOYSA-N 0 1 208.265 -0.356 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000386913284 343810489 /nfs/dbraw/zinc/81/04/89/343810489.db2.gz CMVRISJVSZCQOT-DSYKOEDSSA-N 0 1 226.232 -0.946 40 0 BBABMN CC[C@@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000386913291 343810247 /nfs/dbraw/zinc/81/02/47/343810247.db2.gz CMVRISJVSZCQOT-XVMARJQXSA-N 0 1 226.232 -0.946 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](OC)C1 ZINC000395779650 359778376 /nfs/dbraw/zinc/77/83/76/359778376.db2.gz ZOIJZAICHBJIOM-BWZBUEFSSA-N 0 1 203.238 -0.459 40 0 BBABMN COCCNC(=O)CN1CCC(CCO)CC1 ZINC000400948868 343811697 /nfs/dbraw/zinc/81/16/97/343811697.db2.gz DQFOZTXMSMTDIU-UHFFFAOYSA-N 0 1 244.335 -0.157 40 0 BBABMN CN1CCN(CN2C(=O)CSC2=O)CC1 ZINC000408718001 384187649 /nfs/dbraw/zinc/18/76/49/384187649.db2.gz AJXDMSZDTCLIOI-UHFFFAOYSA-N 0 1 229.305 -0.113 40 0 BBABMN O=C1N(CC(F)F)CCOC12CNC2 ZINC000409423161 350131861 /nfs/dbraw/zinc/13/18/61/350131861.db2.gz AIJNYKSXFJFEEF-UHFFFAOYSA-N 0 1 206.192 -0.548 40 0 BBABMN CN1C(=O)[C@H]2C[N@@H+](CCC(=O)[O-])C[C@H]2C1=O ZINC000409424192 343817160 /nfs/dbraw/zinc/81/71/60/343817160.db2.gz BOWPRWOBQSGXRL-KNVOCYPGSA-N 0 1 226.232 -0.992 40 0 BBABMN CCN1C(=O)[C@H]2C[N@H+]([C@@H](C)C(=O)[O-])C[C@H]2C1=O ZINC000409424426 385332233 /nfs/dbraw/zinc/33/22/33/385332233.db2.gz BVZVTJVJVHTTJD-BIIVOSGPSA-N 0 1 240.259 -0.604 40 0 BBABMN CCN1C(=O)[C@H]2C[N@H+]([C@H](C)C(=O)[O-])C[C@H]2C1=O ZINC000409424442 385332002 /nfs/dbraw/zinc/33/20/02/385332002.db2.gz BVZVTJVJVHTTJD-PRJMDXOYSA-N 0 1 240.259 -0.604 40 0 BBABMN COCC[NH+]1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000409425038 343818277 /nfs/dbraw/zinc/81/82/77/343818277.db2.gz DTQLFBIAKXPJBA-NSCUHMNNSA-N 0 1 242.275 -0.582 40 0 BBABMN OCc1cn(C2CN(C3CCOCC3)C2)nn1 ZINC000409425308 343818819 /nfs/dbraw/zinc/81/88/19/343818819.db2.gz KNVIUBBPSTVXIN-UHFFFAOYSA-N 0 1 238.291 -0.194 40 0 BBABMN C[N@H+]1CC[C@@H](Cn2cc(C(=O)[O-])nn2)C1 ZINC000409425640 343819670 /nfs/dbraw/zinc/81/96/70/343819670.db2.gz MLANRQONQVSXPN-SSDOTTSWSA-N 0 1 210.237 -0.072 40 0 BBABMN C[N@H+]1CC[C@H](Cn2cc(C(=O)[O-])nn2)C1 ZINC000409425641 343819927 /nfs/dbraw/zinc/81/99/27/343819927.db2.gz MLANRQONQVSXPN-ZETCQYMHSA-N 0 1 210.237 -0.072 40 0 BBABMN O=C([O-])C[N@@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409427009 343799713 /nfs/dbraw/zinc/79/97/13/343799713.db2.gz DOEHNRLXNQSCKV-PSASIEDQSA-N 0 1 215.249 -0.313 40 0 BBABMN O=C([O-])C[N@@H+]1CC[C@@]2(C1)C[C@H](O)CCO2 ZINC000409427023 343799432 /nfs/dbraw/zinc/79/94/32/343799432.db2.gz DOEHNRLXNQSCKV-SCZZXKLOSA-N 0 1 215.249 -0.313 40 0 BBABMN O=C([O-])C[N@@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409427025 343799426 /nfs/dbraw/zinc/79/94/26/343799426.db2.gz DOEHNRLXNQSCKV-WCBMZHEXSA-N 0 1 215.249 -0.313 40 0 BBABMN O=C([O-])C[N@@H+]1CC[C@@]2(C1)C[C@@H](O)CCO2 ZINC000409427027 343799573 /nfs/dbraw/zinc/79/95/73/343799573.db2.gz DOEHNRLXNQSCKV-WPRPVWTQSA-N 0 1 215.249 -0.313 40 0 BBABMN O=C1N(CC(F)(F)F)CCOC12CNC2 ZINC000409427501 343801283 /nfs/dbraw/zinc/80/12/83/343801283.db2.gz VWTAPGVVNSAYMG-UHFFFAOYSA-N 0 1 224.182 -0.251 40 0 BBABMN COCC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000409427519 343801218 /nfs/dbraw/zinc/80/12/18/343801218.db2.gz KQSMWQJDXDWJEZ-UHFFFAOYSA-N 0 1 244.291 -0.358 40 0 BBABMN O=C([O-])c1cn(CC2C[NH+](CCF)C2)nn1 ZINC000409427765 343801532 /nfs/dbraw/zinc/80/15/32/343801532.db2.gz XQMNEPAWOPJUMZ-UHFFFAOYSA-N 0 1 228.227 -0.122 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409427930 343802079 /nfs/dbraw/zinc/80/20/79/343802079.db2.gz FVARBBCBWUUNSA-HTQZYQBOSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409427930 343802078 /nfs/dbraw/zinc/80/20/78/343802078.db2.gz FVARBBCBWUUNSA-HTQZYQBOSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409427931 343801902 /nfs/dbraw/zinc/80/19/02/343801902.db2.gz FVARBBCBWUUNSA-JGVFFNPUSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409427931 343801900 /nfs/dbraw/zinc/80/19/00/343801900.db2.gz FVARBBCBWUUNSA-JGVFFNPUSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409427933 343802062 /nfs/dbraw/zinc/80/20/62/343802062.db2.gz FVARBBCBWUUNSA-SFYZADRCSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409427933 343802059 /nfs/dbraw/zinc/80/20/59/343802059.db2.gz FVARBBCBWUUNSA-SFYZADRCSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409427934 343801985 /nfs/dbraw/zinc/80/19/85/343801985.db2.gz FVARBBCBWUUNSA-YUMQZZPRSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409427934 343801983 /nfs/dbraw/zinc/80/19/83/343801983.db2.gz FVARBBCBWUUNSA-YUMQZZPRSA-N 0 1 211.221 -0.815 40 0 BBABMN C[C@@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409428244 343803144 /nfs/dbraw/zinc/80/31/44/343803144.db2.gz LZGNJYXVUBUNKA-LYFYHCNISA-N 0 1 226.232 -0.994 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409428245 343803205 /nfs/dbraw/zinc/80/32/05/343803205.db2.gz LZGNJYXVUBUNKA-QYNIQEEDSA-N 0 1 226.232 -0.994 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409428943 350476420 /nfs/dbraw/zinc/47/64/20/350476420.db2.gz HBPIQBKBKIRRQK-HTQZYQBOSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409428943 350476419 /nfs/dbraw/zinc/47/64/19/350476419.db2.gz HBPIQBKBKIRRQK-HTQZYQBOSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409428944 385328365 /nfs/dbraw/zinc/32/83/65/385328365.db2.gz HBPIQBKBKIRRQK-JGVFFNPUSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409428944 385328364 /nfs/dbraw/zinc/32/83/64/385328364.db2.gz HBPIQBKBKIRRQK-JGVFFNPUSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409428945 385328623 /nfs/dbraw/zinc/32/86/23/385328623.db2.gz HBPIQBKBKIRRQK-SFYZADRCSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409428945 385328620 /nfs/dbraw/zinc/32/86/20/385328620.db2.gz HBPIQBKBKIRRQK-SFYZADRCSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409428946 385328434 /nfs/dbraw/zinc/32/84/34/385328434.db2.gz HBPIQBKBKIRRQK-YUMQZZPRSA-N 0 1 211.221 -0.815 40 0 BBABMN O=C([O-])C[N@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409428946 385328430 /nfs/dbraw/zinc/32/84/30/385328430.db2.gz HBPIQBKBKIRRQK-YUMQZZPRSA-N 0 1 211.221 -0.815 40 0 BBABMN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409428957 385328356 /nfs/dbraw/zinc/32/83/56/385328356.db2.gz HCSLVWOXHZWZHS-BBBLOLIVSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409428960 385328423 /nfs/dbraw/zinc/32/84/23/385328423.db2.gz HCSLVWOXHZWZHS-KXUCPTDWSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409428961 385328658 /nfs/dbraw/zinc/32/86/58/385328658.db2.gz HCSLVWOXHZWZHS-OPRDCNLKSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409428962 385328607 /nfs/dbraw/zinc/32/86/07/385328607.db2.gz HCSLVWOXHZWZHS-UTLUCORTSA-N 0 1 239.275 -0.036 40 0 BBABMN CCO[C@@H]1C[N@@H+](CC(=O)[O-])C[C@H]1OC ZINC000409429049 350476510 /nfs/dbraw/zinc/47/65/10/350476510.db2.gz HIEYSJYZJJIMLK-HTQZYQBOSA-N 0 1 203.238 -0.193 40 0 BBABMN CCO[C@@H]1C[N@@H+](CC(=O)[O-])C[C@@H]1OC ZINC000409429050 343804631 /nfs/dbraw/zinc/80/46/31/343804631.db2.gz HIEYSJYZJJIMLK-JGVFFNPUSA-N 0 1 203.238 -0.193 40 0 BBABMN CCO[C@H]1C[N@@H+](CC(=O)[O-])C[C@H]1OC ZINC000409429051 343804672 /nfs/dbraw/zinc/80/46/72/343804672.db2.gz HIEYSJYZJJIMLK-SFYZADRCSA-N 0 1 203.238 -0.193 40 0 BBABMN CCO[C@H]1C[N@@H+](CC(=O)[O-])C[C@@H]1OC ZINC000409429053 343804751 /nfs/dbraw/zinc/80/47/51/343804751.db2.gz HIEYSJYZJJIMLK-YUMQZZPRSA-N 0 1 203.238 -0.193 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409429338 343804990 /nfs/dbraw/zinc/80/49/90/343804990.db2.gz QVSBKSLNLSNJTQ-BIIVOSGPSA-N 0 1 240.259 -0.556 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409429343 343805277 /nfs/dbraw/zinc/80/52/77/343805277.db2.gz QVSBKSLNLSNJTQ-BWZBUEFSSA-N 0 1 240.259 -0.556 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409429345 343805239 /nfs/dbraw/zinc/80/52/39/343805239.db2.gz QVSBKSLNLSNJTQ-GJMOJQLCSA-N 0 1 240.259 -0.556 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409429346 343805164 /nfs/dbraw/zinc/80/51/64/343805164.db2.gz QVSBKSLNLSNJTQ-XLPZGREQSA-N 0 1 240.259 -0.556 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409429786 343806655 /nfs/dbraw/zinc/80/66/55/343806655.db2.gz SYPFSODYNFLURR-DSYKOEDSSA-N 0 1 226.232 -0.946 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409429787 343806648 /nfs/dbraw/zinc/80/66/48/343806648.db2.gz SYPFSODYNFLURR-FSDSQADBSA-N 0 1 226.232 -0.946 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409429788 343806708 /nfs/dbraw/zinc/80/67/08/343806708.db2.gz SYPFSODYNFLURR-QYNIQEEDSA-N 0 1 226.232 -0.946 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409429789 343806534 /nfs/dbraw/zinc/80/65/34/343806534.db2.gz SYPFSODYNFLURR-VQVTYTSYSA-N 0 1 226.232 -0.946 40 0 BBABMN CCN1C(=O)[C@H]2C[N@@H+](CC(=O)[O-])C[C@H]2C1=O ZINC000409430023 343807249 /nfs/dbraw/zinc/80/72/49/343807249.db2.gz PWZASRWUJARKCQ-KNVOCYPGSA-N 0 1 226.232 -0.992 40 0 BBABMN O=C([O-])CC[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409430305 343808056 /nfs/dbraw/zinc/80/80/56/343808056.db2.gz VEDWQFZCCQHUNR-BQBZGAKWSA-N 0 1 226.232 -0.944 40 0 BBABMN O=C([O-])CC[N@H+]1CC[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409430310 343807963 /nfs/dbraw/zinc/80/79/63/343807963.db2.gz VEDWQFZCCQHUNR-NKWVEPMBSA-N 0 1 226.232 -0.944 40 0 BBABMN O=C([O-])CC[N@H+]1CC[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000409430313 343808026 /nfs/dbraw/zinc/80/80/26/343808026.db2.gz VEDWQFZCCQHUNR-RNFRBKRXSA-N 0 1 226.232 -0.944 40 0 BBABMN O=C([O-])CC[N@H+]1CC[C@H]2C(=O)NC(=O)[C@H]2C1 ZINC000409430316 343808178 /nfs/dbraw/zinc/80/81/78/343808178.db2.gz VEDWQFZCCQHUNR-RQJHMYQMSA-N 0 1 226.232 -0.944 40 0 BBABMN CN1C(=O)[C@H]2C[N@H+](CC(=O)[O-])CC[C@@H]2C1=O ZINC000409430639 343808646 /nfs/dbraw/zinc/80/86/46/343808646.db2.gz QYMYIYMMNHKIRZ-BQBZGAKWSA-N 0 1 226.232 -0.992 40 0 BBABMN CN1C(=O)[C@H]2CC[N@@H+](CC(=O)[O-])C[C@H]2C1=O ZINC000409430641 343808507 /nfs/dbraw/zinc/80/85/07/343808507.db2.gz QYMYIYMMNHKIRZ-NKWVEPMBSA-N 0 1 226.232 -0.992 40 0 BBABMN CN1C(=O)[C@@H]2CC[N@@H+](CC(=O)[O-])C[C@H]2C1=O ZINC000409430643 343808547 /nfs/dbraw/zinc/80/85/47/343808547.db2.gz QYMYIYMMNHKIRZ-RNFRBKRXSA-N 0 1 226.232 -0.992 40 0 BBABMN CN1C(=O)[C@@H]2CC[N@@H+](CC(=O)[O-])C[C@@H]2C1=O ZINC000409430645 343808451 /nfs/dbraw/zinc/80/84/51/343808451.db2.gz QYMYIYMMNHKIRZ-RQJHMYQMSA-N 0 1 226.232 -0.992 40 0 BBABMN CCN1C(=O)[C@H]2C[N@@H+](CCC(=O)[O-])C[C@H]2C1=O ZINC000409430685 343808514 /nfs/dbraw/zinc/80/85/14/343808514.db2.gz RCAUXRQDGHQODG-OCAPTIKFSA-N 0 1 240.259 -0.602 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409431414 343823304 /nfs/dbraw/zinc/82/33/04/343823304.db2.gz SFRMEMCAEBGGEJ-GJMOJQLCSA-N 0 1 240.259 -0.604 40 0 BBABMN CC[C@@H](C(=O)[O-])[N@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409431415 343823334 /nfs/dbraw/zinc/82/33/34/343823334.db2.gz SFRMEMCAEBGGEJ-RNJXMRFFSA-N 0 1 240.259 -0.604 40 0 BBABMN COCCN1CCN(c2ccc(=O)[nH]n2)CC1 ZINC000409431560 343824142 /nfs/dbraw/zinc/82/41/42/343824142.db2.gz RARQVVZUOMWSCI-UHFFFAOYSA-N 0 1 238.291 -0.049 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@@H](CC)C(=O)[O-])C[C@H]1O ZINC000409431668 343824614 /nfs/dbraw/zinc/82/46/14/343824614.db2.gz JTIWCSLREWBOLU-DJLDLDEBSA-N 0 1 217.265 -0.069 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@H](CC)C(=O)[O-])C[C@@H]1O ZINC000409431669 343824434 /nfs/dbraw/zinc/82/44/34/343824434.db2.gz JTIWCSLREWBOLU-HRDYMLBCSA-N 0 1 217.265 -0.069 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@H](CC)C(=O)[O-])C[C@H]1O ZINC000409431670 343824783 /nfs/dbraw/zinc/82/47/83/343824783.db2.gz JTIWCSLREWBOLU-IWSPIJDZSA-N 0 1 217.265 -0.069 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@@H](CC)C(=O)[O-])C[C@@H]1O ZINC000409431671 343824402 /nfs/dbraw/zinc/82/44/02/343824402.db2.gz JTIWCSLREWBOLU-XHNCKOQMSA-N 0 1 217.265 -0.069 40 0 BBABMN CN1CCN(c2cc(=O)[nH]c(=O)[nH]2)CC1 ZINC000409432716 343827473 /nfs/dbraw/zinc/82/74/73/343827473.db2.gz XMWHQGCHORFSSR-UHFFFAOYSA-N 0 1 210.237 -0.360 40 0 BBABMN CN1C(=O)[C@@H]2CC[N@@H+](CCC(=O)[O-])C[C@H]2C1=O ZINC000409433607 343829231 /nfs/dbraw/zinc/82/92/31/343829231.db2.gz YRCZYSNETHVUNJ-HTQZYQBOSA-N 0 1 240.259 -0.602 40 0 BBABMN CN1C(=O)[C@H]2CC[N@@H+](CCC(=O)[O-])C[C@H]2C1=O ZINC000409433608 343829186 /nfs/dbraw/zinc/82/91/86/343829186.db2.gz YRCZYSNETHVUNJ-JGVFFNPUSA-N 0 1 240.259 -0.602 40 0 BBABMN CN1C(=O)[C@@H]2CC[N@@H+](CCC(=O)[O-])C[C@@H]2C1=O ZINC000409433609 343829605 /nfs/dbraw/zinc/82/96/05/343829605.db2.gz YRCZYSNETHVUNJ-SFYZADRCSA-N 0 1 240.259 -0.602 40 0 BBABMN CN1C(=O)[C@H]2C[N@H+](CCC(=O)[O-])CC[C@@H]2C1=O ZINC000409433610 343829851 /nfs/dbraw/zinc/82/98/51/343829851.db2.gz YRCZYSNETHVUNJ-YUMQZZPRSA-N 0 1 240.259 -0.602 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409433677 343829652 /nfs/dbraw/zinc/82/96/52/343829652.db2.gz YWKPEURVFFJPGK-BWZBUEFSSA-N 0 1 240.259 -0.604 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)N(C)C(=O)[C@H]2C1 ZINC000409433679 343829672 /nfs/dbraw/zinc/82/96/72/343829672.db2.gz YWKPEURVFFJPGK-CSMHCCOUSA-N 0 1 240.259 -0.604 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000409433681 343829663 /nfs/dbraw/zinc/82/96/63/343829663.db2.gz YWKPEURVFFJPGK-GJMOJQLCSA-N 0 1 240.259 -0.604 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2C(=O)N(C)C(=O)[C@H]2C1 ZINC000409433684 343829638 /nfs/dbraw/zinc/82/96/38/343829638.db2.gz YWKPEURVFFJPGK-PRJMDXOYSA-N 0 1 240.259 -0.604 40 0 BBABMN CCO[C@@H]1C[N@@H+](CCC(=O)[O-])C[C@H]1O ZINC000409433727 343829878 /nfs/dbraw/zinc/82/98/78/343829878.db2.gz NGZYTIFJUZFGLY-HTQZYQBOSA-N 0 1 203.238 -0.457 40 0 BBABMN CCO[C@@H]1C[N@@H+](CCC(=O)[O-])C[C@@H]1O ZINC000409433729 343829712 /nfs/dbraw/zinc/82/97/12/343829712.db2.gz NGZYTIFJUZFGLY-JGVFFNPUSA-N 0 1 203.238 -0.457 40 0 BBABMN CCO[C@H]1C[N@@H+](CCC(=O)[O-])C[C@H]1O ZINC000409433730 350472163 /nfs/dbraw/zinc/47/21/63/350472163.db2.gz NGZYTIFJUZFGLY-SFYZADRCSA-N 0 1 203.238 -0.457 40 0 BBABMN CCO[C@H]1C[N@@H+](CCC(=O)[O-])C[C@@H]1O ZINC000409433732 343829642 /nfs/dbraw/zinc/82/96/42/343829642.db2.gz NGZYTIFJUZFGLY-YUMQZZPRSA-N 0 1 203.238 -0.457 40 0 BBABMN O=C([O-])CC[N@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409434548 343832145 /nfs/dbraw/zinc/83/21/45/343832145.db2.gz PTKMSYLYGWURHT-BDAKNGLRSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409434549 343832040 /nfs/dbraw/zinc/83/20/40/343832040.db2.gz PTKMSYLYGWURHT-DTWKUNHWSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409434550 343832108 /nfs/dbraw/zinc/83/21/08/343832108.db2.gz PTKMSYLYGWURHT-IUCAKERBSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409434551 343831983 /nfs/dbraw/zinc/83/19/83/343831983.db2.gz PTKMSYLYGWURHT-RKDXNWHRSA-N 0 1 225.248 -0.425 40 0 BBABMN C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](n2cccn2)[C@@H](O)C1 ZINC000409434729 343835043 /nfs/dbraw/zinc/83/50/43/343835043.db2.gz QIYVNRUEJDHDQA-HLTSFMKQSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](n2cccn2)C1 ZINC000409434730 343835118 /nfs/dbraw/zinc/83/51/18/343835118.db2.gz QIYVNRUEJDHDQA-HRDYMLBCSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](n2cccn2)C1 ZINC000409434731 343834797 /nfs/dbraw/zinc/83/47/97/343834797.db2.gz QIYVNRUEJDHDQA-IWSPIJDZSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2cccn2)C1 ZINC000409434732 343834919 /nfs/dbraw/zinc/83/49/19/343834919.db2.gz QIYVNRUEJDHDQA-VGMNWLOBSA-N 0 1 225.248 -0.426 40 0 BBABMN O=C([O-])CC[N@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409435045 343835462 /nfs/dbraw/zinc/83/54/62/343835462.db2.gz SCLLVSYYQXKAHZ-BDAKNGLRSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409435046 343835249 /nfs/dbraw/zinc/83/52/49/343835249.db2.gz SCLLVSYYQXKAHZ-DTWKUNHWSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409435047 343835231 /nfs/dbraw/zinc/83/52/31/343835231.db2.gz SCLLVSYYQXKAHZ-IUCAKERBSA-N 0 1 225.248 -0.425 40 0 BBABMN O=C([O-])CC[N@@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409435048 343835684 /nfs/dbraw/zinc/83/56/84/343835684.db2.gz SCLLVSYYQXKAHZ-RKDXNWHRSA-N 0 1 225.248 -0.425 40 0 BBABMN C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409435061 350479135 /nfs/dbraw/zinc/47/91/35/350479135.db2.gz SCUCSBYHJFRFLC-HLTSFMKQSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409435062 343836081 /nfs/dbraw/zinc/83/60/81/343836081.db2.gz SCUCSBYHJFRFLC-HRDYMLBCSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409435063 343836188 /nfs/dbraw/zinc/83/61/88/343836188.db2.gz SCUCSBYHJFRFLC-IWSPIJDZSA-N 0 1 225.248 -0.426 40 0 BBABMN C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409435064 343835917 /nfs/dbraw/zinc/83/59/17/343835917.db2.gz SCUCSBYHJFRFLC-VGMNWLOBSA-N 0 1 225.248 -0.426 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@@H](C)C(=O)[O-])C[C@@H]1O ZINC000409435376 343833068 /nfs/dbraw/zinc/83/30/68/343833068.db2.gz UHZWHNLGTANWIJ-BIIVOSGPSA-N 0 1 203.238 -0.459 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])C[C@H]1O ZINC000409435377 343833313 /nfs/dbraw/zinc/83/33/13/343833313.db2.gz UHZWHNLGTANWIJ-BWZBUEFSSA-N 0 1 203.238 -0.459 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@H](C)C(=O)[O-])C[C@@H]1O ZINC000409435378 343833197 /nfs/dbraw/zinc/83/31/97/343833197.db2.gz UHZWHNLGTANWIJ-GJMOJQLCSA-N 0 1 203.238 -0.459 40 0 BBABMN CCO[C@@H]1C[N@H+]([C@@H](C)C(=O)[O-])C[C@H]1O ZINC000409435379 343833307 /nfs/dbraw/zinc/83/33/07/343833307.db2.gz UHZWHNLGTANWIJ-XLPZGREQSA-N 0 1 203.238 -0.459 40 0 BBABMN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](n2ccnc2)[C@@H](O)C1 ZINC000409435824 343840208 /nfs/dbraw/zinc/84/02/08/343840208.db2.gz WSUQCODSIRCTBT-BBBLOLIVSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](n2ccnc2)C1 ZINC000409435825 343839828 /nfs/dbraw/zinc/83/98/28/343839828.db2.gz WSUQCODSIRCTBT-KXUCPTDWSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](n2ccnc2)C1 ZINC000409435826 343839956 /nfs/dbraw/zinc/83/99/56/343839956.db2.gz WSUQCODSIRCTBT-OPRDCNLKSA-N 0 1 239.275 -0.036 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](n2ccnc2)C1 ZINC000409435827 343840149 /nfs/dbraw/zinc/84/01/49/343840149.db2.gz WSUQCODSIRCTBT-UTLUCORTSA-N 0 1 239.275 -0.036 40 0 BBABMN C[C@@H]1Cn2nc(CO)cc2C[N@H+]1CC(=O)[O-] ZINC000409436170 343838021 /nfs/dbraw/zinc/83/80/21/343838021.db2.gz YLGZYVHYFJODOC-SSDOTTSWSA-N 0 1 225.248 -0.336 40 0 BBABMN C[C@@H]1Cn2nc(CO)cc2C[N@@H+]1CC(=O)[O-] ZINC000409436170 343838019 /nfs/dbraw/zinc/83/80/19/343838019.db2.gz YLGZYVHYFJODOC-SSDOTTSWSA-N 0 1 225.248 -0.336 40 0 BBABMN C[C@H]1Cn2nc(CO)cc2C[N@H+]1CC(=O)[O-] ZINC000409436171 343838208 /nfs/dbraw/zinc/83/82/08/343838208.db2.gz YLGZYVHYFJODOC-ZETCQYMHSA-N 0 1 225.248 -0.336 40 0 BBABMN C[C@H]1Cn2nc(CO)cc2C[N@@H+]1CC(=O)[O-] ZINC000409436171 343838206 /nfs/dbraw/zinc/83/82/06/343838206.db2.gz YLGZYVHYFJODOC-ZETCQYMHSA-N 0 1 225.248 -0.336 40 0 BBABMN OCC[N@H+]1CC[C@]2(C1)C[C@H](O)CCO2 ZINC000409436345 343838658 /nfs/dbraw/zinc/83/86/58/343838658.db2.gz ZLWBVRORLRPVBI-NXEZZACHSA-N 0 1 201.266 -0.406 40 0 BBABMN OCC[N@H+]1CC[C@@]2(C1)C[C@@H](O)CCO2 ZINC000409436346 343838558 /nfs/dbraw/zinc/83/85/58/343838558.db2.gz ZLWBVRORLRPVBI-UWVGGRQHSA-N 0 1 201.266 -0.406 40 0 BBABMN OCC[N@H+]1CC[C@]2(C1)C[C@@H](O)CCO2 ZINC000409436347 343838627 /nfs/dbraw/zinc/83/86/27/343838627.db2.gz ZLWBVRORLRPVBI-VHSXEESVSA-N 0 1 201.266 -0.406 40 0 BBABMN OCC[N@H+]1CC[C@@]2(C1)C[C@H](O)CCO2 ZINC000409436348 343838540 /nfs/dbraw/zinc/83/85/40/343838540.db2.gz ZLWBVRORLRPVBI-ZJUUUORDSA-N 0 1 201.266 -0.406 40 0 BBABMN CO[C@H]1C[N@@H+](CC(=O)[O-])C[C@H]1n1cccn1 ZINC000409436369 343838653 /nfs/dbraw/zinc/83/86/53/343838653.db2.gz ZNWXCKOOULWLLH-BDAKNGLRSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@H]1C[N@H+](CC(=O)[O-])C[C@H]1n1cccn1 ZINC000409436369 343838651 /nfs/dbraw/zinc/83/86/51/343838651.db2.gz ZNWXCKOOULWLLH-BDAKNGLRSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@@H]1C[N@@H+](CC(=O)[O-])C[C@@H]1n1cccn1 ZINC000409436370 343838564 /nfs/dbraw/zinc/83/85/64/343838564.db2.gz ZNWXCKOOULWLLH-DTWKUNHWSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@@H]1C[N@H+](CC(=O)[O-])C[C@@H]1n1cccn1 ZINC000409436370 343838563 /nfs/dbraw/zinc/83/85/63/343838563.db2.gz ZNWXCKOOULWLLH-DTWKUNHWSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@H]1C[N@@H+](CC(=O)[O-])C[C@@H]1n1cccn1 ZINC000409436371 343838600 /nfs/dbraw/zinc/83/86/00/343838600.db2.gz ZNWXCKOOULWLLH-IUCAKERBSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@H]1C[N@H+](CC(=O)[O-])C[C@@H]1n1cccn1 ZINC000409436371 343838598 /nfs/dbraw/zinc/83/85/98/343838598.db2.gz ZNWXCKOOULWLLH-IUCAKERBSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@@H]1C[N@@H+](CC(=O)[O-])C[C@H]1n1cccn1 ZINC000409436372 343838707 /nfs/dbraw/zinc/83/87/07/343838707.db2.gz ZNWXCKOOULWLLH-RKDXNWHRSA-N 0 1 225.248 -0.161 40 0 BBABMN CO[C@@H]1C[N@H+](CC(=O)[O-])C[C@H]1n1cccn1 ZINC000409436372 343838705 /nfs/dbraw/zinc/83/87/05/343838705.db2.gz ZNWXCKOOULWLLH-RKDXNWHRSA-N 0 1 225.248 -0.161 40 0 BBABMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](OC)C1 ZINC000409436379 350478678 /nfs/dbraw/zinc/47/86/78/350478678.db2.gz ZOIJZAICHBJIOM-PRJMDXOYSA-N 0 1 203.238 -0.459 40 0 BBABMN C[N@H+]1CCCN(c2ns[n-]c2=O)CC1 ZINC000409436487 350479076 /nfs/dbraw/zinc/47/90/76/350479076.db2.gz BCHOPPSPQSJDGK-UHFFFAOYSA-N 0 1 214.294 -0.027 40 0 BBABMN C[NH+]1CCN(c2ns[n-]c2=O)CC1 ZINC000409436490 350478455 /nfs/dbraw/zinc/47/84/55/350478455.db2.gz BIXYAGDVJYMLSG-UHFFFAOYSA-N 0 1 200.267 -0.417 40 0 BBABMN Cn1c([O-])cc(=O)n(C2CC[NH2+]CC2)c1=O ZINC000409442590 343861068 /nfs/dbraw/zinc/86/10/68/343861068.db2.gz XTUFVJZMLMBEIX-UHFFFAOYSA-N 0 1 225.248 -0.451 40 0 BBABMN Cc1[nH+]cn(CC(=O)NCC(=O)[O-])c1C ZINC000580552020 365758802 /nfs/dbraw/zinc/75/88/02/365758802.db2.gz JSOXSPKXRHVMSL-UHFFFAOYSA-N 0 1 211.221 -0.299 40 0 BBABMN CN1C[C@@H](CO)CC12CN(c1ncccn1)C2 ZINC000585093844 344130188 /nfs/dbraw/zinc/13/01/88/344130188.db2.gz JLCLCNUCCKRKHZ-JTQLQIEISA-N 0 1 234.303 -0.021 40 0 BBABMN CN1C[C@H](CO)CC12CN(c1ncccn1)C2 ZINC000585093845 344130067 /nfs/dbraw/zinc/13/00/67/344130067.db2.gz JLCLCNUCCKRKHZ-SNVBAGLBSA-N 0 1 234.303 -0.021 40 0 BBABMN CS(=O)(=O)NC[C@H]1CNCc2ccnn21 ZINC000585112617 344137073 /nfs/dbraw/zinc/13/70/73/344137073.db2.gz SDNNHQAYECIURF-MRVPVSSYSA-N 0 1 230.293 -0.923 40 0 BBABMN CS(=O)(=O)NC[C@@H]1CNCc2ccnn21 ZINC000585112618 344137090 /nfs/dbraw/zinc/13/70/90/344137090.db2.gz SDNNHQAYECIURF-QMMMGPOBSA-N 0 1 230.293 -0.923 40 0 BBABMN Cc1n[nH]cc1CN1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294898 344415631 /nfs/dbraw/zinc/41/56/31/344415631.db2.gz LJRQFWZKHOEHIP-CDEVMZEPSA-N 0 1 241.291 -0.995 40 0 BBABMN C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cccnc1 ZINC000585295387 344417636 /nfs/dbraw/zinc/41/76/36/344417636.db2.gz XOOREHPPDMKPGS-ZDDJMSTPSA-N 0 1 238.287 -0.632 40 0 BBABMN