smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C=NC(=S)C1C[C@H]([NH3+])C(=O)[O-] ZINC000001492826 560180706 /nfs/dbraw/zinc/18/07/06/560180706.db2.gz XWKKYVJREGXHFO-BYPYZUCNSA-N 0 2 201.251 -0.337 10 0 in-vitro BBAELN CC(=O)N[C@@H](Cc1c[nH+]cn1C)C(=O)[O-] ZINC000003650383 188336351 /nfs/dbraw/zinc/33/63/51/188336351.db2.gz FKTXRTPBUWLETL-QMMMGPOBSA-N 0 2 211.221 -0.448 10 0 in-vitro BBAELN O=C([O-])CCCC(=O)NCC[NH+]1CCOCC1 ZINC000005897977 386461664 /nfs/dbraw/zinc/46/16/64/386461664.db2.gz LXSMYFYBMLQGAT-UHFFFAOYSA-N 0 2 244.291 -0.310 10 0 BBAELN Cc1o[nH]c(=O)c1CC[C@H]([NH3+])C(=O)[O-] ZINC000006268974 560205523 /nfs/dbraw/zinc/20/55/23/560205523.db2.gz NZDIZJGEDFARSV-LURJTMIESA-N 0 2 200.194 -0.379 10 0 in-vitro BBAELN Cc1o[nH]c(=O)c1CC[C@@H]([NH3+])C(=O)[O-] ZINC000006268975 560205528 /nfs/dbraw/zinc/20/55/28/560205528.db2.gz NZDIZJGEDFARSV-ZCFIWIBFSA-N 0 2 200.194 -0.379 10 0 in-vitro BBAELN CC(C)CS(=O)(=O)c1nc(N)n[nH]1 ZINC000008015638 384190498 /nfs/dbraw/zinc/19/04/98/384190498.db2.gz AQHZWJLQTSGRJL-UHFFFAOYSA-N 0 2 204.255 -0.183 10 0 BBAELN O=c1cn[n-]c(NCCCn2cc[nH+]c2)n1 ZINC000011991555 183006350 /nfs/dbraw/zinc/00/63/50/183006350.db2.gz IQZFATHLABLNTM-UHFFFAOYSA-N 0 2 220.236 -0.136 10 0 BBAELN CC(=O)C1=Nc2c(=O)nc(N)[nH]c2NCC1 ZINC000013508952 560217869 /nfs/dbraw/zinc/21/78/69/560217869.db2.gz XEAAIJWYCBLWNK-UHFFFAOYSA-N 0 2 221.220 -0.171 10 0 in-vitro BBAELN CC(=O)N[C@@H](Cc1cn(C)c[nH+]1)C(=O)[O-] ZINC000013514321 560218183 /nfs/dbraw/zinc/21/81/83/560218183.db2.gz GVRCKHXHWSYDEF-QMMMGPOBSA-N 0 2 211.221 -0.448 10 0 in-vitro BBAELN NC(=O)CSc1nc(O)cc(=O)[nH]1 ZINC000013881391 181240284 /nfs/dbraw/zinc/24/02/84/181240284.db2.gz NDNYRKMPSRDMRR-UHFFFAOYSA-N 0 2 201.207 -0.947 10 0 BBAELN CCC(=O)c1c[nH]c2nc(=O)n(C)c(=O)c-2n1 ZINC000014507182 168259661 /nfs/dbraw/zinc/25/96/61/168259661.db2.gz XWTLTWPJSITVET-UHFFFAOYSA-N 0 2 234.215 -0.391 10 0 BBAELN CC(=O)N[C@H](Cc1cn(C)c[nH+]1)C(=O)[O-] ZINC000014592104 187310946 /nfs/dbraw/zinc/31/09/46/187310946.db2.gz GVRCKHXHWSYDEF-MRVPVSSYSA-N 0 2 211.221 -0.448 10 0 BBAELN O=C(N[C@H]1C=CS(=O)(=O)C1)C(F)(F)F ZINC000016890194 182326044 /nfs/dbraw/zinc/32/60/44/182326044.db2.gz GYEGKBRFFLADLG-BYPYZUCNSA-N 0 2 229.179 -0.024 10 0 BBAELN O=C(N[C@@H]1C=CS(=O)(=O)C1)C(F)(F)F ZINC000016890196 182289161 /nfs/dbraw/zinc/28/91/61/182289161.db2.gz GYEGKBRFFLADLG-SCSAIBSYSA-N 0 2 229.179 -0.024 10 0 BBAELN O=C(C[C@@H]1SC(=O)NC1=O)NCCCO ZINC000016905478 182024239 /nfs/dbraw/zinc/02/42/39/182024239.db2.gz GEHIIMCKCGMXRJ-YFKPBYRVSA-N 0 2 232.261 -0.773 10 0 BBAELN O=C(C[C@H]1SC(=O)NC1=O)NCCCO ZINC000016905480 182031666 /nfs/dbraw/zinc/03/16/66/182031666.db2.gz GEHIIMCKCGMXRJ-RXMQYKEDSA-N 0 2 232.261 -0.773 10 0 BBAELN C=CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000019430833 188002666 /nfs/dbraw/zinc/00/26/66/188002666.db2.gz IRDNRVHLCOXQKY-SSDOTTSWSA-N 0 2 209.205 -0.292 10 0 BBAELN C=CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000019430833 188002665 /nfs/dbraw/zinc/00/26/65/188002665.db2.gz IRDNRVHLCOXQKY-SSDOTTSWSA-N 0 2 209.205 -0.292 10 0 BBAELN C=CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000019430835 188349362 /nfs/dbraw/zinc/34/93/62/188349362.db2.gz IRDNRVHLCOXQKY-ZETCQYMHSA-N 0 2 209.205 -0.292 10 0 BBAELN C=CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000019430835 188349361 /nfs/dbraw/zinc/34/93/61/188349361.db2.gz IRDNRVHLCOXQKY-ZETCQYMHSA-N 0 2 209.205 -0.292 10 0 BBAELN NC(=S)CCCn1[nH]c(=O)ccc1=O ZINC000019488891 181315631 /nfs/dbraw/zinc/31/56/31/181315631.db2.gz BDTWIJARPDNSFC-UHFFFAOYSA-N 0 2 213.262 -0.397 10 0 BBAELN C[C@@H](O)[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000019510027 175993438 /nfs/dbraw/zinc/99/34/38/175993438.db2.gz KLQOCNSONUYVEH-VXNVDRBHSA-N 0 2 241.247 -0.777 10 0 BBAELN C[C@H](O)[C@@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000019510029 177007718 /nfs/dbraw/zinc/00/77/18/177007718.db2.gz KLQOCNSONUYVEH-IONNQARKSA-N 0 2 241.247 -0.777 10 0 BBAELN C[C@H](O)[C@H](NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000019510033 177013742 /nfs/dbraw/zinc/01/37/42/177013742.db2.gz KLQOCNSONUYVEH-CBAPKCEASA-N 0 2 241.247 -0.777 10 0 BBAELN C[C@@H](SCC(=O)N1CC[NH+](C)CC1)C(=O)[O-] ZINC000019816974 176007485 /nfs/dbraw/zinc/00/74/85/176007485.db2.gz KBWYGMLEDVNNTG-MRVPVSSYSA-N 0 2 246.332 -0.033 10 0 BBAELN C[C@H](SCC(=O)N1CC[NH+](C)CC1)C(=O)[O-] ZINC000019816976 177025755 /nfs/dbraw/zinc/02/57/55/177025755.db2.gz KBWYGMLEDVNNTG-QMMMGPOBSA-N 0 2 246.332 -0.033 10 0 BBAELN C[NH+]1CCN(C(=O)CSCCC(=O)[O-])CC1 ZINC000019816986 173066295 /nfs/dbraw/zinc/06/62/95/173066295.db2.gz LJNDWGUCBTWOOW-UHFFFAOYSA-N 0 2 246.332 -0.032 10 0 BBAELN C[NH+]1CCN(S(=O)(=O)CCC(=O)[O-])CC1 ZINC000020184788 173092871 /nfs/dbraw/zinc/09/28/71/173092871.db2.gz PXOGEJORDJLUHC-UHFFFAOYSA-N 0 2 236.293 -0.962 10 0 BBAELN CC(C)[C@H](C(=O)[O-])[N@H+]1CCNC(=O)C1 ZINC000020545646 188282485 /nfs/dbraw/zinc/28/24/85/188282485.db2.gz VTYWUXWNCNUDLB-MRVPVSSYSA-N 0 2 200.238 -0.473 10 0 BBAELN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCNC(=O)C1 ZINC000020545646 188282484 /nfs/dbraw/zinc/28/24/84/188282484.db2.gz VTYWUXWNCNUDLB-MRVPVSSYSA-N 0 2 200.238 -0.473 10 0 BBAELN CC(C)[C@@H](C(=O)[O-])[N@H+]1CCNC(=O)C1 ZINC000020545647 167344728 /nfs/dbraw/zinc/34/47/28/167344728.db2.gz VTYWUXWNCNUDLB-QMMMGPOBSA-N 0 2 200.238 -0.473 10 0 BBAELN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCNC(=O)C1 ZINC000020545647 167344725 /nfs/dbraw/zinc/34/47/25/167344725.db2.gz VTYWUXWNCNUDLB-QMMMGPOBSA-N 0 2 200.238 -0.473 10 0 BBAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C1CC1 ZINC000021957560 182325274 /nfs/dbraw/zinc/32/52/74/182325274.db2.gz PQDZRPXMRFUYMT-MRVPVSSYSA-N 0 2 223.232 -0.068 10 0 BBAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C1CC1 ZINC000021957560 182325270 /nfs/dbraw/zinc/32/52/70/182325270.db2.gz PQDZRPXMRFUYMT-MRVPVSSYSA-N 0 2 223.232 -0.068 10 0 BBAELN COCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022141387 174054657 /nfs/dbraw/zinc/05/46/57/174054657.db2.gz OZCWPBILUZGCJP-ZETCQYMHSA-N 0 2 227.220 -0.832 10 0 BBAELN COCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022141387 174054654 /nfs/dbraw/zinc/05/46/54/174054654.db2.gz OZCWPBILUZGCJP-ZETCQYMHSA-N 0 2 227.220 -0.832 10 0 BBAELN COCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022141389 174057096 /nfs/dbraw/zinc/05/70/96/174057096.db2.gz OZCWPBILUZGCJP-SSDOTTSWSA-N 0 2 227.220 -0.832 10 0 BBAELN COCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022141389 174057095 /nfs/dbraw/zinc/05/70/95/174057095.db2.gz OZCWPBILUZGCJP-SSDOTTSWSA-N 0 2 227.220 -0.832 10 0 BBAELN CCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022148141 168240084 /nfs/dbraw/zinc/24/00/84/168240084.db2.gz UJSFAISDJMAYQN-SSDOTTSWSA-N 0 2 211.221 -0.068 10 0 BBAELN CCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022148141 168240083 /nfs/dbraw/zinc/24/00/83/168240083.db2.gz UJSFAISDJMAYQN-SSDOTTSWSA-N 0 2 211.221 -0.068 10 0 BBAELN O=c1cn[n-]c(NCCC[NH+]2CCOCC2)n1 ZINC000026443745 183006899 /nfs/dbraw/zinc/00/68/99/183006899.db2.gz NVTJQOARMIXECZ-UHFFFAOYSA-N 0 2 239.279 -0.701 10 0 BBAELN CCOC(=O)c1c(O)nc2cnccn2c1=O ZINC000026506344 170289203 /nfs/dbraw/zinc/28/92/03/170289203.db2.gz KOPNYPIGAXYVCA-UHFFFAOYSA-N 0 2 235.199 -0.028 10 0 BBAELN Cc1c(=O)[nH]oc1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000027733178 177629992 /nfs/dbraw/zinc/62/99/92/177629992.db2.gz DDHHHOHDTORXFV-WVZVXSGGSA-N 0 2 200.194 -0.208 10 0 BBAELN COCCNC(=O)CSc1nncc(=O)[nH]1 ZINC000032521303 174321180 /nfs/dbraw/zinc/32/11/80/174321180.db2.gz MDDHOIDPRXNHNV-UHFFFAOYSA-N 0 2 244.276 -0.980 10 0 BBAELN CNC(=O)CSc1nnc(C)c(=O)[nH]1 ZINC000032522411 173280384 /nfs/dbraw/zinc/28/03/84/173280384.db2.gz UWCXKPJGRNWISO-UHFFFAOYSA-N 0 2 214.250 -0.689 10 0 BBAELN CNC(=O)CSc1nncc(=O)[nH]1 ZINC000032522445 173280119 /nfs/dbraw/zinc/28/01/19/173280119.db2.gz KAGHDZAWCSPPLV-UHFFFAOYSA-N 0 2 200.223 -0.997 10 0 BBAELN O=c1[nH]c(=O)n(Cc2ccccc2)c(=O)[nH]1 ZINC000034085850 360454599 /nfs/dbraw/zinc/45/45/99/360454599.db2.gz RGWHWXCLWIRWMZ-UHFFFAOYSA-N 0 2 219.200 -0.727 10 0 BBAELN CS(=O)(=O)c1n[nH]c2nc[nH]c(=O)c21 ZINC000034333015 385279620 /nfs/dbraw/zinc/27/96/20/385279620.db2.gz HNHLLSNSNYJCAE-UHFFFAOYSA-N 0 2 214.206 -0.538 10 0 BBAELN COC(=O)[C@@H](CO)NC(=O)C(F)(F)F ZINC000034617975 343276318 /nfs/dbraw/zinc/27/63/18/343276318.db2.gz WDKAZPBITLZJIL-GSVOUGTGSA-N 0 2 215.127 -0.801 10 0 BBAELN COCCNC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035298191 174320068 /nfs/dbraw/zinc/32/00/68/174320068.db2.gz PJPNXXLNAWKVES-SECBINFHSA-N 0 2 244.291 -0.312 10 0 BBAELN COCCNC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035298191 174320067 /nfs/dbraw/zinc/32/00/67/174320067.db2.gz PJPNXXLNAWKVES-SECBINFHSA-N 0 2 244.291 -0.312 10 0 BBAELN COCCNC(=O)C[N@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035298194 174320579 /nfs/dbraw/zinc/32/05/79/174320579.db2.gz PJPNXXLNAWKVES-VIFPVBQESA-N 0 2 244.291 -0.312 10 0 BBAELN COCCNC(=O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035298194 174320578 /nfs/dbraw/zinc/32/05/78/174320578.db2.gz PJPNXXLNAWKVES-VIFPVBQESA-N 0 2 244.291 -0.312 10 0 BBAELN C[C@@H](Cn1[nH]c(=O)ccc1=O)C(N)=S ZINC000036678509 347435827 /nfs/dbraw/zinc/43/58/27/347435827.db2.gz ISSZKFVENFBVPD-YFKPBYRVSA-N 0 2 213.262 -0.129 10 0 BBAELN C[C@H](Cn1[nH]c(=O)ccc1=O)C(N)=S ZINC000036678510 347435615 /nfs/dbraw/zinc/43/56/15/347435615.db2.gz ISSZKFVENFBVPD-RXMQYKEDSA-N 0 2 213.262 -0.129 10 0 BBAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cn[nH]c1 ZINC000036778217 182287646 /nfs/dbraw/zinc/28/76/46/182287646.db2.gz JPFAIPLFOPXFFF-QMMMGPOBSA-N 0 2 249.230 -0.442 10 0 BBAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cn[nH]c1 ZINC000036778217 182287643 /nfs/dbraw/zinc/28/76/43/182287643.db2.gz JPFAIPLFOPXFFF-QMMMGPOBSA-N 0 2 249.230 -0.442 10 0 BBAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cn[nH]c1 ZINC000036778218 182324458 /nfs/dbraw/zinc/32/44/58/182324458.db2.gz JPFAIPLFOPXFFF-MRVPVSSYSA-N 0 2 249.230 -0.442 10 0 BBAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1cn[nH]c1 ZINC000036778218 182324456 /nfs/dbraw/zinc/32/44/56/182324456.db2.gz JPFAIPLFOPXFFF-MRVPVSSYSA-N 0 2 249.230 -0.442 10 0 BBAELN CC[C@H](C)N1C(=O)C[C@H]([N@@H+](C)CC(=O)[O-])C1=O ZINC000036855017 171317562 /nfs/dbraw/zinc/31/75/62/171317562.db2.gz SMOMSFLDXKHSBU-YUMQZZPRSA-N 0 2 242.275 -0.071 10 0 BBAELN CC[C@H](C)N1C(=O)C[C@H]([N@H+](C)CC(=O)[O-])C1=O ZINC000036855017 171317559 /nfs/dbraw/zinc/31/75/59/171317559.db2.gz SMOMSFLDXKHSBU-YUMQZZPRSA-N 0 2 242.275 -0.071 10 0 BBAELN CNC(=O)CNc1[nH+]cccc1C(=O)[O-] ZINC000037207186 348197787 /nfs/dbraw/zinc/19/77/87/348197787.db2.gz HDZMSNDKTRCAPO-UHFFFAOYSA-N 0 2 209.205 -0.062 10 0 BBAELN CNC(=O)CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000037225076 173278821 /nfs/dbraw/zinc/27/88/21/173278821.db2.gz REPKJUQZPKCWSQ-UHFFFAOYSA-N 0 2 209.205 -0.062 10 0 BBAELN CNC(=O)CNc1ccc(C(=O)[O-])c[nH+]1 ZINC000037225078 173278477 /nfs/dbraw/zinc/27/84/77/173278477.db2.gz KPLUPLRUZLDBIT-UHFFFAOYSA-N 0 2 209.205 -0.062 10 0 BBAELN CS(=O)(=O)Nc1nc(CC(N)=O)cs1 ZINC000037390034 348404284 /nfs/dbraw/zinc/40/42/84/348404284.db2.gz XGNAWBKOKQZJKL-UHFFFAOYSA-N 0 2 235.290 -0.458 10 0 BBAELN Cn1cc(S(=O)(=O)Nc2cn[nH]c2)c(N)n1 ZINC000037471635 180663460 /nfs/dbraw/zinc/66/34/60/180663460.db2.gz QWZMCCWFSGLIRD-UHFFFAOYSA-N 0 2 242.264 -0.474 10 0 BBAELN CNC(=O)NC(=O)[C@H](C)[N@@H+](CC(=O)[O-])C1CC1 ZINC000037597972 173288079 /nfs/dbraw/zinc/28/80/79/173288079.db2.gz KNHGACASIMAAFC-LURJTMIESA-N 0 2 243.263 -0.621 10 0 BBAELN CNC(=O)NC(=O)[C@H](C)[N@H+](CC(=O)[O-])C1CC1 ZINC000037597972 173288078 /nfs/dbraw/zinc/28/80/78/173288078.db2.gz KNHGACASIMAAFC-LURJTMIESA-N 0 2 243.263 -0.621 10 0 BBAELN CNC(=O)NC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])C1CC1 ZINC000037597973 173287674 /nfs/dbraw/zinc/28/76/74/173287674.db2.gz KNHGACASIMAAFC-ZCFIWIBFSA-N 0 2 243.263 -0.621 10 0 BBAELN CNC(=O)NC(=O)[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 ZINC000037597973 173287673 /nfs/dbraw/zinc/28/76/73/173287673.db2.gz KNHGACASIMAAFC-ZCFIWIBFSA-N 0 2 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538476533 /nfs/dbraw/zinc/47/65/33/538476533.db2.gz XPBDFZPCKALJGV-UHFFFAOYSA-N 0 2 237.277 -0.441 10 0 BBAELN Nc1[nH+]cc2c(c1C(=O)[O-])CCS(=O)(=O)C2 ZINC000675063291 541464615 /nfs/dbraw/zinc/46/46/15/541464615.db2.gz BAAMLFZBUWRJCO-UHFFFAOYSA-N 0 2 242.256 -0.167 10 0 BBAELN O=C([O-])c1n[nH]nc1[C@H]1CSC[NH2+]1 ZINC000685953029 538896931 /nfs/dbraw/zinc/89/69/31/538896931.db2.gz FOHCGZBHEFVZMQ-GSVOUGTGSA-N 0 2 200.223 -0.162 10 0 BBAELN O=C([O-])c1n[nH]nc1[C@@H]1CSC[NH2+]1 ZINC000685953034 538896788 /nfs/dbraw/zinc/89/67/88/538896788.db2.gz FOHCGZBHEFVZMQ-VKHMYHEASA-N 0 2 200.223 -0.162 10 0 BBAELN O=C([O-])c1n[nH]nc1[C@@H]1[NH2+]CCS1 ZINC000685953099 538897563 /nfs/dbraw/zinc/89/75/63/538897563.db2.gz FZOYFKOYHCQEEW-RXMQYKEDSA-N 0 2 200.223 -0.162 10 0 BBAELN O=C([O-])c1n[nH]nc1[C@H]1[NH2+]CCS1 ZINC000685953101 538897324 /nfs/dbraw/zinc/89/73/24/538897324.db2.gz FZOYFKOYHCQEEW-YFKPBYRVSA-N 0 2 200.223 -0.162 10 0 BBAELN COC(=O)c1n[nH]nc1[C@H]1CCCS1(=O)=O ZINC000685954366 538897393 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ZINC000685955791 538901907 /nfs/dbraw/zinc/90/19/07/538901907.db2.gz AXEYBXDHUSBCFF-CRCLSJGQSA-N 0 2 211.164 -0.944 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@@H]1COC[C@H]1O ZINC000685955792 538901813 /nfs/dbraw/zinc/90/18/13/538901813.db2.gz AXEYBXDHUSBCFF-RFZPGFLSSA-N 0 2 211.164 -0.944 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@@H]1COC[C@@H]1O ZINC000685955793 538901594 /nfs/dbraw/zinc/90/15/94/538901594.db2.gz AXEYBXDHUSBCFF-UHNVWZDZSA-N 0 2 211.164 -0.944 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@H]1COC[C@@H]1O ZINC000685955794 538901923 /nfs/dbraw/zinc/90/19/23/538901923.db2.gz AXEYBXDHUSBCFF-WHFBIAKZSA-N 0 2 211.164 -0.944 10 0 BBAELN C[N@@H+](CCC(N)=O)CC(F)(F)C(=O)[O-] ZINC000685955823 538901696 /nfs/dbraw/zinc/90/16/96/538901696.db2.gz DHIBZTVTORAWSR-UHFFFAOYSA-N 0 2 210.180 -0.487 10 0 BBAELN C[N@H+](CCC(N)=O)CC(F)(F)C(=O)[O-] ZINC000685955823 538901694 /nfs/dbraw/zinc/90/16/94/538901694.db2.gz DHIBZTVTORAWSR-UHFFFAOYSA-N 0 2 210.180 -0.487 10 0 BBAELN CN1CC[C@H]([NH2+]CC(F)(F)C(=O)[O-])C1 ZINC000685956386 538902248 /nfs/dbraw/zinc/90/22/48/538902248.db2.gz CUJHFIHWIDJCOQ-LURJTMIESA-N 0 2 208.208 0.000 10 0 BBAELN CN1CC[C@@H]([NH2+]CC(F)(F)C(=O)[O-])C1 ZINC000685956394 538902939 /nfs/dbraw/zinc/90/29/39/538902939.db2.gz CUJHFIHWIDJCOQ-ZCFIWIBFSA-N 0 2 208.208 0.000 10 0 BBAELN C[C@@H](CC(N)=O)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956426 537944420 /nfs/dbraw/zinc/94/44/20/537944420.db2.gz BDENEGFRELQFSB-BYPYZUCNSA-N 0 2 210.180 -0.440 10 0 BBAELN C[C@H](CC(N)=O)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956427 538903063 /nfs/dbraw/zinc/90/30/63/538903063.db2.gz BDENEGFRELQFSB-SCSAIBSYSA-N 0 2 210.180 -0.440 10 0 BBAELN CC(C)([NH2+]CC(F)(F)C(=O)[O-])C(N)=O ZINC000685956445 538902733 /nfs/dbraw/zinc/90/27/33/538902733.db2.gz BJPOFCQBSGCCEY-UHFFFAOYSA-N 0 2 210.180 -0.440 10 0 BBAELN CS(=O)(=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956491 538902794 /nfs/dbraw/zinc/90/27/94/538902794.db2.gz BYIJUUIGXSNTJZ-UHFFFAOYSA-N 0 2 231.220 -0.660 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@H]1CCNC1=O ZINC000685956501 538902972 /nfs/dbraw/zinc/90/29/72/538902972.db2.gz CAOFVPZHFASZGJ-BYPYZUCNSA-N 0 2 208.164 -0.816 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@@H]1CCNC1=O ZINC000685956504 538903152 /nfs/dbraw/zinc/90/31/52/538903152.db2.gz CAOFVPZHFASZGJ-SCSAIBSYSA-N 0 2 208.164 -0.816 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+]CCOCCO ZINC000685956617 538902894 /nfs/dbraw/zinc/90/28/94/538902894.db2.gz DKJNNHKQAXQMAS-UHFFFAOYSA-N 0 2 213.180 -0.695 10 0 BBAELN C[C@@](O)(CO)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956636 538903532 /nfs/dbraw/zinc/90/35/32/538903532.db2.gz DQHGDXXIESLVEN-LURJTMIESA-N 0 2 213.180 -0.961 10 0 BBAELN C[C@](O)(CO)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956641 538903998 /nfs/dbraw/zinc/90/39/98/538903998.db2.gz DQHGDXXIESLVEN-ZCFIWIBFSA-N 0 2 213.180 -0.961 10 0 BBAELN CNC(=O)[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956755 538904000 /nfs/dbraw/zinc/90/40/00/538904000.db2.gz FLRXDGNAFXXKND-BYPYZUCNSA-N 0 2 210.180 -0.570 10 0 BBAELN CNC(=O)[C@@H](C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956758 538903468 /nfs/dbraw/zinc/90/34/68/538903468.db2.gz FLRXDGNAFXXKND-SCSAIBSYSA-N 0 2 210.180 -0.570 10 0 BBAELN CC(CO)(CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956899 538901936 /nfs/dbraw/zinc/90/19/36/538901936.db2.gz JAYUFWOCYKNQRD-UHFFFAOYSA-N 0 2 213.180 -0.961 10 0 BBAELN C[N@H+]1CC[C@H]1CNCC(F)(F)C(=O)[O-] ZINC000685956914 538902290 /nfs/dbraw/zinc/90/22/90/538902290.db2.gz LYWJDYRQMFKRKN-LURJTMIESA-N 0 2 208.208 0.000 10 0 BBAELN C[N@@H+]1CC[C@H]1CNCC(F)(F)C(=O)[O-] ZINC000685956914 538902288 /nfs/dbraw/zinc/90/22/88/538902288.db2.gz LYWJDYRQMFKRKN-LURJTMIESA-N 0 2 208.208 0.000 10 0 BBAELN C[N@H+]1CC[C@@H]1CNCC(F)(F)C(=O)[O-] ZINC000685956915 538903106 /nfs/dbraw/zinc/90/31/06/538903106.db2.gz LYWJDYRQMFKRKN-ZCFIWIBFSA-N 0 2 208.208 0.000 10 0 BBAELN C[N@@H+]1CC[C@@H]1CNCC(F)(F)C(=O)[O-] ZINC000685956915 538903105 /nfs/dbraw/zinc/90/31/05/538903105.db2.gz LYWJDYRQMFKRKN-ZCFIWIBFSA-N 0 2 208.208 0.000 10 0 BBAELN C[C@H]([NH2+]CC(F)(F)C(=O)[O-])[C@H](O)CO ZINC000685957020 538903509 /nfs/dbraw/zinc/90/35/09/538903509.db2.gz KGTGOPGUARTMQV-CRCLSJGQSA-N 0 2 213.180 -0.962 10 0 BBAELN C[C@@H]([NH2+]CC(F)(F)C(=O)[O-])[C@H](O)CO ZINC000685957021 538903307 /nfs/dbraw/zinc/90/33/07/538903307.db2.gz KGTGOPGUARTMQV-RFZPGFLSSA-N 0 2 213.180 -0.962 10 0 BBAELN C[C@@H]([NH2+]CC(F)(F)C(=O)[O-])[C@@H](O)CO ZINC000685957022 538903728 /nfs/dbraw/zinc/90/37/28/538903728.db2.gz KGTGOPGUARTMQV-UHNVWZDZSA-N 0 2 213.180 -0.962 10 0 BBAELN C[C@H]([NH2+]CC(F)(F)C(=O)[O-])[C@@H](O)CO ZINC000685957023 538903311 /nfs/dbraw/zinc/90/33/11/538903311.db2.gz KGTGOPGUARTMQV-WHFBIAKZSA-N 0 2 213.180 -0.962 10 0 BBAELN CN(C)C(=O)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957074 538903949 /nfs/dbraw/zinc/90/39/49/538903949.db2.gz LOQQYVRMHSXYOR-UHFFFAOYSA-N 0 2 210.180 -0.616 10 0 BBAELN COC[C@H](O)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957092 538903448 /nfs/dbraw/zinc/90/34/48/538903448.db2.gz MFEXSLLCGIIYNN-RXMQYKEDSA-N 0 2 213.180 -0.697 10 0 BBAELN COC[C@@H](O)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957093 538903387 /nfs/dbraw/zinc/90/33/87/538903387.db2.gz MFEXSLLCGIIYNN-YFKPBYRVSA-N 0 2 213.180 -0.697 10 0 BBAELN NC(=O)OCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957105 538903959 /nfs/dbraw/zinc/90/39/59/538903959.db2.gz MLTSRSFLPCSLFR-UHFFFAOYSA-N 0 2 212.152 -0.195 10 0 BBAELN COC(=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957108 538903554 /nfs/dbraw/zinc/90/35/54/538903554.db2.gz MRXVQHNXLLEHQO-UHFFFAOYSA-N 0 2 211.164 -0.141 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@@H]1CNC(=O)C1 ZINC000685957459 538904408 /nfs/dbraw/zinc/90/44/08/538904408.db2.gz YSJOPRXQPNTBLH-BYPYZUCNSA-N 0 2 208.164 -0.816 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+][C@H]1CNC(=O)C1 ZINC000685957460 538904363 /nfs/dbraw/zinc/90/43/63/538904363.db2.gz YSJOPRXQPNTBLH-SCSAIBSYSA-N 0 2 208.164 -0.816 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+]C[C@@H](O)C(F)F ZINC000685957532 538904662 /nfs/dbraw/zinc/90/46/62/538904662.db2.gz UPYMLDGJYQBDHI-GSVOUGTGSA-N 0 2 219.134 -0.078 10 0 BBAELN O=C([O-])C(F)(F)C[NH2+]C[C@H](O)C(F)F ZINC000685957534 538904956 /nfs/dbraw/zinc/90/49/56/538904956.db2.gz UPYMLDGJYQBDHI-VKHMYHEASA-N 0 2 219.134 -0.078 10 0 BBAELN CNC(=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957628 538904687 /nfs/dbraw/zinc/90/46/87/538904687.db2.gz VTZBUFOPRSOQNT-UHFFFAOYSA-N 0 2 210.180 -0.568 10 0 BBAELN CC(=O)NCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957672 538905005 /nfs/dbraw/zinc/90/50/05/538905005.db2.gz XQDPOROOCSIJHE-UHFFFAOYSA-N 0 2 210.180 -0.568 10 0 BBAELN COC[C@@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957710 538904739 /nfs/dbraw/zinc/90/47/39/538904739.db2.gz YPXZKYPAYBHBMZ-RXMQYKEDSA-N 0 2 213.180 -0.697 10 0 BBAELN COC[C@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957711 538904943 /nfs/dbraw/zinc/90/49/43/538904943.db2.gz YPXZKYPAYBHBMZ-YFKPBYRVSA-N 0 2 213.180 -0.697 10 0 BBAELN CCN1CC([NH2+]CC(F)(F)C(=O)[O-])C1 ZINC000685958137 538905374 /nfs/dbraw/zinc/90/53/74/538905374.db2.gz QCXUBZPBICKDAU-UHFFFAOYSA-N 0 2 208.208 0.000 10 0 BBAELN CC[NH+]1CC(NCC(F)(F)C(=O)[O-])C1 ZINC000685958137 538905373 /nfs/dbraw/zinc/90/53/73/538905373.db2.gz QCXUBZPBICKDAU-UHFFFAOYSA-N 0 2 208.208 0.000 10 0 BBAELN CC[C@H]([NH2+]CC(F)(F)C(=O)[O-])C(N)=O ZINC000685958199 538905426 /nfs/dbraw/zinc/90/54/26/538905426.db2.gz TUYYNZGGQMPVII-BYPYZUCNSA-N 0 2 210.180 -0.440 10 0 BBAELN CC[C@@H]([NH2+]CC(F)(F)C(=O)[O-])C(N)=O ZINC000685958200 538905365 /nfs/dbraw/zinc/90/53/65/538905365.db2.gz TUYYNZGGQMPVII-SCSAIBSYSA-N 0 2 210.180 -0.440 10 0 BBAELN C[S@@](=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958252 538905520 /nfs/dbraw/zinc/90/55/20/538905520.db2.gz VPONVOXWXXUTCM-CYBMUJFWSA-N 0 2 215.221 -0.326 10 0 BBAELN C[S@](=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958256 538905708 /nfs/dbraw/zinc/90/57/08/538905708.db2.gz VPONVOXWXXUTCM-ZDUSSCGKSA-N 0 2 215.221 -0.326 10 0 BBAELN O=C([O-])CCC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712141650 537784340 /nfs/dbraw/zinc/78/43/40/537784340.db2.gz MAKYBLVPTQYHNE-UHFFFAOYSA-N 0 2 234.277 -0.551 10 0 BBAELN O=C([O-])[C@@H]1C[C@@H]1C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712145778 582458306 /nfs/dbraw/zinc/45/83/06/582458306.db2.gz DDQVXDOGJVNCIB-NKWVEPMBSA-N 0 2 246.288 -0.695 10 0 BBAELN O=C([O-])[C@H]1C[C@@H]1C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712163690 537785568 /nfs/dbraw/zinc/78/55/68/537785568.db2.gz DDQVXDOGJVNCIB-BQBZGAKWSA-N 0 2 246.288 -0.695 10 0 BBAELN O=C([O-])[C@@H]1C[C@H]1C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712163691 537785580 /nfs/dbraw/zinc/78/55/80/537785580.db2.gz DDQVXDOGJVNCIB-RNFRBKRXSA-N 0 2 246.288 -0.695 10 0 BBAELN O=C([O-])[C@H]1C[C@H]1C(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712163693 537785587 /nfs/dbraw/zinc/78/55/87/537785587.db2.gz DDQVXDOGJVNCIB-RQJHMYQMSA-N 0 2 246.288 -0.695 10 0 BBAELN O=C([O-])CCCC(=O)N=S1(=O)CC[NH2+]CC1 ZINC000712168485 582458852 /nfs/dbraw/zinc/45/88/52/582458852.db2.gz PTLWHSKGMSPUDZ-UHFFFAOYSA-N 0 2 248.304 -0.161 10 0 BBAELN O=C(c1c[nH]cn1)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720633013 712860004 /nfs/dbraw/zinc/86/00/04/712860004.db2.gz AUAKQLXIZVWNJZ-SSDOTTSWSA-N 0 2 233.235 -0.100 10 0 BBAELN O=C(c1c[nH]cn1)N1CCC[C@H]1c1nn[nH]n1 ZINC000720633014 712860101 /nfs/dbraw/zinc/86/01/01/712860101.db2.gz AUAKQLXIZVWNJZ-ZETCQYMHSA-N 0 2 233.235 -0.100 10 0 BBAELN CC(C)(C)[C@H]1CNC(=O)C[N@H+]1CC(=O)[O-] ZINC000725256336 538056820 /nfs/dbraw/zinc/05/68/20/538056820.db2.gz FVHHKARPERTSMC-SSDOTTSWSA-N 0 2 214.265 -0.083 10 0 BBAELN CC(C)(C)[C@H]1CNC(=O)C[N@@H+]1CC(=O)[O-] ZINC000725256336 538056814 /nfs/dbraw/zinc/05/68/14/538056814.db2.gz FVHHKARPERTSMC-SSDOTTSWSA-N 0 2 214.265 -0.083 10 0 BBAELN CC(C)(C)[C@@H]1CNC(=O)C[N@H+]1CC(=O)[O-] ZINC000725256337 538056915 /nfs/dbraw/zinc/05/69/15/538056915.db2.gz FVHHKARPERTSMC-ZETCQYMHSA-N 0 2 214.265 -0.083 10 0 BBAELN CC(C)(C)[C@@H]1CNC(=O)C[N@@H+]1CC(=O)[O-] ZINC000725256337 538056909 /nfs/dbraw/zinc/05/69/09/538056909.db2.gz FVHHKARPERTSMC-ZETCQYMHSA-N 0 2 214.265 -0.083 10 0 BBAELN Cn1cnnc1N1N=C(c2ccnn2C)CC1=O ZINC000725257587 538068161 /nfs/dbraw/zinc/06/81/61/538068161.db2.gz SFUHROKKEPSJER-UHFFFAOYSA-N 0 2 245.246 -0.310 10 0 BBAELN CC(C)NC(=O)[C@@H]([NH3+])CC[N@@H+]1CCCOCC1 ZINC000725263202 538090114 /nfs/dbraw/zinc/09/01/14/538090114.db2.gz VXZLVQZPYDIAMK-NSHDSACASA-N 0 2 243.351 -0.049 10 0 BBAELN Nc1nc2nc(C3CCOCC3)cc(=O)n2[nH]1 ZINC000757123516 582498249 /nfs/dbraw/zinc/49/82/49/582498249.db2.gz TVGYIYDEVXOKQU-UHFFFAOYSA-N 0 2 235.247 -0.106 10 0 BBAELN CC/C(=C\C[N@H+]1CC[C@H]1C(N)=O)C(=O)[O-] ZINC000757153995 586429380 /nfs/dbraw/zinc/42/93/80/586429380.db2.gz XCDWLOQQXVYDSL-DKCNVOGISA-N 0 2 212.249 -0.033 10 0 BBAELN CC/C(=C\C[N@@H+]1CC[C@H]1C(N)=O)C(=O)[O-] ZINC000757153995 586429378 /nfs/dbraw/zinc/42/93/78/586429378.db2.gz XCDWLOQQXVYDSL-DKCNVOGISA-N 0 2 212.249 -0.033 10 0 BBAELN CC/C(=C\C[N@H+]1CC[C@@H]1C(N)=O)C(=O)[O-] ZINC000757154004 586429492 /nfs/dbraw/zinc/42/94/92/586429492.db2.gz XCDWLOQQXVYDSL-HOOMWESVSA-N 0 2 212.249 -0.033 10 0 BBAELN CC/C(=C\C[N@@H+]1CC[C@@H]1C(N)=O)C(=O)[O-] ZINC000757154004 586429491 /nfs/dbraw/zinc/42/94/91/586429491.db2.gz XCDWLOQQXVYDSL-HOOMWESVSA-N 0 2 212.249 -0.033 10 0 BBAELN CCC[C@@H](C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757154391 586429963 /nfs/dbraw/zinc/42/99/63/586429963.db2.gz XYSBTTANJGVRDB-BQBZGAKWSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H]1C(N)=O ZINC000757154391 586429961 /nfs/dbraw/zinc/42/99/61/586429961.db2.gz XYSBTTANJGVRDB-BQBZGAKWSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@H](C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757154404 586430166 /nfs/dbraw/zinc/43/01/66/586430166.db2.gz XYSBTTANJGVRDB-NKWVEPMBSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@H](C(=O)[O-])[N@@H+]1CC[C@H]1C(N)=O ZINC000757154404 586430164 /nfs/dbraw/zinc/43/01/64/586430164.db2.gz XYSBTTANJGVRDB-NKWVEPMBSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@H](C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757154410 586430171 /nfs/dbraw/zinc/43/01/71/586430171.db2.gz XYSBTTANJGVRDB-RNFRBKRXSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757154410 586430169 /nfs/dbraw/zinc/43/01/69/586430169.db2.gz XYSBTTANJGVRDB-RNFRBKRXSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757154419 643346993 /nfs/dbraw/zinc/34/69/93/643346993.db2.gz XYSBTTANJGVRDB-RQJHMYQMSA-N 0 2 200.238 -0.201 10 0 BBAELN CCC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757154419 643346992 /nfs/dbraw/zinc/34/69/92/643346992.db2.gz XYSBTTANJGVRDB-RQJHMYQMSA-N 0 2 200.238 -0.201 10 0 BBAELN [NH3+]C1(c2noc(CCC(=O)[O-])n2)COC1 ZINC000757183014 586433705 /nfs/dbraw/zinc/43/37/05/586433705.db2.gz MOINSTQJYUNNFV-UHFFFAOYSA-N 0 2 213.193 -0.729 10 0 BBAELN