smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC[NH3+])c2c(=O)n(C)c1=O ZINC000000054158 342671745 /nfs/dbraw/zinc/67/17/45/342671745.db2.gz XUTQHTZFMFGXDJ-UHFFFAOYSA-N 1 0 223.236 -1.608 50 0 BAAARO Cc1cn([C@@H]2C[C@@H](O)[C@H](C[NH3+])O2)c(=O)[nH]c1=O ZINC000000057195 342671868 /nfs/dbraw/zinc/67/18/68/342671868.db2.gz PYWLBQPICCQJFF-CSMHCCOUSA-N 1 0 241.247 -1.548 50 0 BAAARO Cn1c2ncn(CC[NH+](C)C)c2c(=O)[nH]c1=O ZINC000000094845 384330759 /nfs/dbraw/zinc/33/07/59/384330759.db2.gz HWBUIEBTERCYEQ-UHFFFAOYSA-N 1 0 237.263 -1.015 50 0 BAAARO CN1C(=O)C[C@H]([NH+]2CCC(C(N)=O)CC2)C1=O ZINC000000181384 342679397 /nfs/dbraw/zinc/67/93/97/342679397.db2.gz LTANHDXVPSDNFV-QMMMGPOBSA-N 1 0 239.275 -1.059 50 0 BAAARO Cn1c2nc3n(c2c(=O)n(C)c1=O)C=C[NH2+]N3 ZINC000000285928 342682387 /nfs/dbraw/zinc/68/23/87/342682387.db2.gz HMJWOJPOTFOLOB-UHFFFAOYSA-N 1 0 234.219 -1.155 50 0 BAAARO Cn1cnc2c1c(=O)[nH]c(=O)n2CC[NH+](C)C ZINC000000485643 385387597 /nfs/dbraw/zinc/38/75/97/385387597.db2.gz JQRIIMDURFVJHB-UHFFFAOYSA-N 1 0 237.263 -1.015 50 0 BAAARO Cn1c2[nH]cnc2c(=O)n(CC[NH+](C)C)c1=O ZINC000000485783 172478750 /nfs/dbraw/zinc/47/87/50/172478750.db2.gz HROPMFHWCJGLLL-UHFFFAOYSA-N 1 0 237.263 -1.015 50 0 BAAARO CN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC1=S ZINC000001611597 172971328 /nfs/dbraw/zinc/97/13/28/172971328.db2.gz HVQMGDOUFZWEGL-RXMQYKEDSA-N 1 0 229.309 -1.035 50 0 BAAARO OCC[NH+](CCO)C(CO)(CO)CO ZINC000001615342 183065656 /nfs/dbraw/zinc/06/56/56/183065656.db2.gz OWMVSZAMULFTJU-UHFFFAOYSA-N 1 0 209.242 -3.011 50 0 in-vitro BAAARO NC(=O)CC[NH+](CCC(N)=O)CCC(N)=O ZINC000001640977 181222655 /nfs/dbraw/zinc/22/26/55/181222655.db2.gz RERXJGPPGMABOY-UHFFFAOYSA-N 1 0 230.268 -2.085 50 0 BAAARO COC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC000001708444 342710401 /nfs/dbraw/zinc/71/04/01/342710401.db2.gz DUZYSUKYVJGUBC-UHFFFAOYSA-N 1 0 203.198 -2.650 50 0 BAAARO OC[C@@H]1O[C@](O)(C[NH+]2CCCCC2)[C@H](O)[C@@H]1O ZINC000001719118 643179184 /nfs/dbraw/zinc/17/91/84/643179184.db2.gz BVMWEJIZXVVALO-LNFKQOIKSA-N 1 0 247.291 -1.726 50 0 BAAARO CN(C)CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771393 383936329 /nfs/dbraw/zinc/93/63/29/383936329.db2.gz MUIAFVLRSBWMJH-IUCAKERBSA-N 1 0 236.337 -1.314 50 0 BAAARO CN(C)CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771394 383935656 /nfs/dbraw/zinc/93/56/56/383935656.db2.gz MUIAFVLRSBWMJH-BDAKNGLRSA-N 1 0 236.337 -1.314 50 0 BAAARO COCCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771406 174251305 /nfs/dbraw/zinc/25/13/05/174251305.db2.gz LANSYMMLEOTWHI-YUMQZZPRSA-N 1 0 223.294 -1.230 50 0 BAAARO COCCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771407 174250549 /nfs/dbraw/zinc/25/05/49/174250549.db2.gz LANSYMMLEOTWHI-SFYZADRCSA-N 1 0 223.294 -1.230 50 0 BAAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCCO)C1 ZINC000001771816 342712444 /nfs/dbraw/zinc/71/24/44/342712444.db2.gz UVQDNFWQAJOWAG-BQBZGAKWSA-N 1 0 209.267 -1.884 50 0 BAAARO O=S1(=O)C[C@H]([NH2+]CCCO)[C@H](O)C1 ZINC000001771817 342712458 /nfs/dbraw/zinc/71/24/58/342712458.db2.gz UVQDNFWQAJOWAG-NKWVEPMBSA-N 1 0 209.267 -1.884 50 0 BAAARO NNc1nc(N2CCOCC2)nc(NN)[nH+]1 ZINC000001882405 132314490 /nfs/dbraw/zinc/31/44/90/132314490.db2.gz AJBPKTPJFMUWAK-UHFFFAOYSA-N 1 0 226.244 -1.721 50 0 BAAARO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[NH3+] ZINC000002036139 181353979 /nfs/dbraw/zinc/35/39/79/181353979.db2.gz VJXDBZDWOCSPNM-VIFPVBQESA-N 1 0 237.259 -1.137 50 0 BAAARO Cn1c2ncn(CCC[NH3+])c2c(=O)n(C)c1=O ZINC000002075451 180610232 /nfs/dbraw/zinc/61/02/32/180610232.db2.gz OUXJEIJLXKFDLU-UHFFFAOYSA-N 1 0 237.263 -1.218 50 0 BAAARO Cc1cc(=O)n(C)c(=O)n1CCC[NH2+]CCO ZINC000002383787 342719552 /nfs/dbraw/zinc/71/95/52/342719552.db2.gz LTSOUFIHVATACW-UHFFFAOYSA-N 1 0 241.291 -1.173 50 0 BAAARO CC[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002511432 170122660 /nfs/dbraw/zinc/12/26/60/170122660.db2.gz IKXCHOUDIPZROZ-LXGUWJNJSA-N 1 0 209.242 -2.968 50 0 BAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCCC(=O)[O-] ZINC000002516274 181190436 /nfs/dbraw/zinc/19/04/36/181190436.db2.gz QJVDPCGTLGTIKJ-LURJTMIESA-N 1 0 245.283 -1.832 50 0 BAAARO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000002560000 383976058 /nfs/dbraw/zinc/97/60/58/383976058.db2.gz ZWAIIHKSWHGLFY-LURJTMIESA-N 1 0 215.257 -1.760 50 0 BAAARO CCOC(=O)CNC(=O)CNC(=O)C[NH3+] ZINC000002561025 170222571 /nfs/dbraw/zinc/22/25/71/170222571.db2.gz ZAYKMXMHMVCLSJ-UHFFFAOYSA-N 1 0 217.225 -2.259 50 0 BAAARO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(N)=O ZINC000002561109 342724324 /nfs/dbraw/zinc/72/43/24/342724324.db2.gz QPBAPBYYHVPJOO-BQBZGAKWSA-N 1 0 217.269 -1.678 50 0 BAAARO C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002562523 383975765 /nfs/dbraw/zinc/97/57/65/383975765.db2.gz WVRUNFYJIHNFKD-WDSKDSINSA-N 1 0 245.283 -1.834 50 0 endogenous,in-vitro BAAARO NC(=[NH2+])NCCC[C@@H]1NC(=S)NC1=O ZINC000002564585 181189337 /nfs/dbraw/zinc/18/93/37/181189337.db2.gz SIAVGXBFGGHBIY-BYPYZUCNSA-N 1 0 215.282 -1.377 50 0 BAAARO CC(C)C[C@H](NC(=O)[C@H]([NH3+])CO)C(N)=O ZINC000002566806 342724497 /nfs/dbraw/zinc/72/44/97/342724497.db2.gz QPBAPBYYHVPJOO-RQJHMYQMSA-N 1 0 217.269 -1.678 50 0 BAAARO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O ZINC000002579063 173794410 /nfs/dbraw/zinc/79/44/10/173794410.db2.gz SQTPLGZIJHJLSF-ZETCQYMHSA-N 1 0 230.268 -1.073 50 0 BAAARO C[C@H](O)C[NH+](CCC(N)=O)CCC(N)=O ZINC000002656288 346222904 /nfs/dbraw/zinc/22/29/04/346222904.db2.gz LVRVTZGXNYJNPK-ZETCQYMHSA-N 1 0 217.269 -1.580 50 0 BAAARO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])CO)C(N)=O ZINC000003010507 342729504 /nfs/dbraw/zinc/72/95/04/342729504.db2.gz QPBAPBYYHVPJOO-RNFRBKRXSA-N 1 0 217.269 -1.678 50 0 BAAARO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CO)C(N)=O ZINC000003010509 188100877 /nfs/dbraw/zinc/10/08/77/188100877.db2.gz QPBAPBYYHVPJOO-NKWVEPMBSA-N 1 0 217.269 -1.678 50 0 BAAARO O=C1CCCN1CCC[NH2+]C[C@H](O)CO ZINC000003327330 388373537 /nfs/dbraw/zinc/37/35/37/388373537.db2.gz QGHHITJNKLEOJT-VIFPVBQESA-N 1 0 216.281 -1.058 50 0 BAAARO O=C1CCCN1CCC[NH2+]C[C@@H](O)CO ZINC000003327332 388374277 /nfs/dbraw/zinc/37/42/77/388374277.db2.gz QGHHITJNKLEOJT-SECBINFHSA-N 1 0 216.281 -1.058 50 0 BAAARO CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000003794711 384029039 /nfs/dbraw/zinc/02/90/39/384029039.db2.gz UQRORFVVSGFNRO-UTINFBMNSA-N 1 0 219.281 -1.454 50 0 fda BAAARO OCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000003831131 183077171 /nfs/dbraw/zinc/07/71/71/183077171.db2.gz IBAQFPQHRJAVAV-HSNKUXOKSA-N 1 0 207.226 -3.262 50 0 BAAARO Nc1ncnc2c1ncn2CCC(=O)NCC[NH3+] ZINC000003852580 181393590 /nfs/dbraw/zinc/39/35/90/181393590.db2.gz RDDQGYUAZFLPQS-UHFFFAOYSA-N 1 0 249.278 -1.127 50 0 BAAARO CC[NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003887471 170109093 /nfs/dbraw/zinc/10/90/93/170109093.db2.gz TXGWBRSRHSHSIX-SSDOTTSWSA-N 1 0 220.294 -1.101 50 0 BAAARO CC[NH2+]CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000003887472 170110014 /nfs/dbraw/zinc/11/00/14/170110014.db2.gz TXGWBRSRHSHSIX-ZETCQYMHSA-N 1 0 220.294 -1.101 50 0 BAAARO NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)C[NH3+] ZINC000003994216 181350606 /nfs/dbraw/zinc/35/06/06/181350606.db2.gz JWWLMJFURJYNEX-LURJTMIESA-N 1 0 228.252 -2.462 50 0 BAAARO COCCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004008993 174250527 /nfs/dbraw/zinc/25/05/27/174250527.db2.gz LANSYMMLEOTWHI-HTQZYQBOSA-N 1 0 223.294 -1.230 50 0 BAAARO COCCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000004008994 174251565 /nfs/dbraw/zinc/25/15/65/174251565.db2.gz LANSYMMLEOTWHI-JGVFFNPUSA-N 1 0 223.294 -1.230 50 0 BAAARO OCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000004097426 183077166 /nfs/dbraw/zinc/07/71/66/183077166.db2.gz IBAQFPQHRJAVAV-ULAWRXDQSA-N 1 0 207.226 -3.262 50 0 fda BAAARO CN(C)CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004135996 384043453 /nfs/dbraw/zinc/04/34/53/384043453.db2.gz MUIAFVLRSBWMJH-RKDXNWHRSA-N 1 0 236.337 -1.314 50 0 BAAARO CN(C)CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000004135997 384042540 /nfs/dbraw/zinc/04/25/40/384042540.db2.gz MUIAFVLRSBWMJH-DTWKUNHWSA-N 1 0 236.337 -1.314 50 0 BAAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCCO)C1 ZINC000004136195 342743045 /nfs/dbraw/zinc/74/30/45/342743045.db2.gz UVQDNFWQAJOWAG-RNFRBKRXSA-N 1 0 209.267 -1.884 50 0 BAAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCCO)C1 ZINC000004136199 342743183 /nfs/dbraw/zinc/74/31/83/342743183.db2.gz UVQDNFWQAJOWAG-RQJHMYQMSA-N 1 0 209.267 -1.884 50 0 BAAARO Cn1c(N)c(N2CC[NH2+]CC2)c(=O)n(C)c1=O ZINC000004218576 132316439 /nfs/dbraw/zinc/31/64/39/132316439.db2.gz OPTHSSHXXDHLHK-UHFFFAOYSA-N 1 0 239.279 -1.924 50 0 BAAARO O=C(C(=O)N1CCOCC1)N1CC[NH2+]CC1 ZINC000004219208 384047665 /nfs/dbraw/zinc/04/76/65/384047665.db2.gz XHWMCHIHVJSGRA-UHFFFAOYSA-N 1 0 227.264 -1.723 50 0 BAAARO NC(=[NH2+])S[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004336692 181192839 /nfs/dbraw/zinc/19/28/39/181192839.db2.gz MHPCCRCGEMSBCK-IUYQGCFVSA-N 1 0 210.280 -1.229 50 0 BAAARO NC(=[NH2+])S[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004336693 181192838 /nfs/dbraw/zinc/19/28/38/181192838.db2.gz MHPCCRCGEMSBCK-QWWZWVQMSA-N 1 0 210.280 -1.229 50 0 BAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476508 136208118 /nfs/dbraw/zinc/20/81/18/136208118.db2.gz PCHRBTGLPZFCRI-VIFPVBQESA-N 1 0 243.307 -1.041 50 0 BAAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H]1CCCO1 ZINC000004476510 136208128 /nfs/dbraw/zinc/20/81/28/136208128.db2.gz PCHRBTGLPZFCRI-SECBINFHSA-N 1 0 243.307 -1.041 50 0 BAAARO Cc1cn([C@@H]2C[C@H](O)[C@H](C[NH3+])O2)c(=O)[nH]c1=O ZINC000004533914 179560478 /nfs/dbraw/zinc/56/04/78/179560478.db2.gz PYWLBQPICCQJFF-FXQIFTODSA-N 1 0 241.247 -1.548 50 0 BAAARO C[NH+](C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004566610 172493121 /nfs/dbraw/zinc/49/31/21/172493121.db2.gz CUGDYSSBTWBKII-FKSUSPILSA-N 1 0 209.242 -3.016 50 0 BAAARO COCCNC(=O)C(=O)NCCC[NH+](C)C ZINC000004694355 174319164 /nfs/dbraw/zinc/31/91/64/174319164.db2.gz YUYWNTCTRZODFD-UHFFFAOYSA-N 1 0 231.296 -1.183 50 0 BAAARO COCCCNC(=O)C(=O)NCC[NH+](C)C ZINC000004705203 174236899 /nfs/dbraw/zinc/23/68/99/174236899.db2.gz GCWVLXABROCHKW-UHFFFAOYSA-N 1 0 231.296 -1.183 50 0 BAAARO COCCNC(=O)C(=O)NCC[NH+](C)C ZINC000004705213 174319360 /nfs/dbraw/zinc/31/93/60/174319360.db2.gz SQAZEUNBBZQRFL-UHFFFAOYSA-N 1 0 217.269 -1.573 50 0 BAAARO CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(N)=O ZINC000004760799 356362535 /nfs/dbraw/zinc/36/25/35/356362535.db2.gz IWSHRMROIPAPEP-QMMMGPOBSA-N 1 0 230.268 -2.313 50 0 BAAARO CC[C@@H](C)[C@H]([NH3+])C(=O)NCC(=O)NCC(N)=O ZINC000004761042 342751872 /nfs/dbraw/zinc/75/18/72/342751872.db2.gz YZPAXCBXCWSIKI-MUWHJKNJSA-N 1 0 244.295 -1.923 50 0 BAAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCC(=O)NCC(N)=O ZINC000004761049 171393994 /nfs/dbraw/zinc/39/39/94/171393994.db2.gz YZPAXCBXCWSIKI-RCOVLWMOSA-N 1 0 244.295 -1.923 50 0 BAAARO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(N)=O ZINC000004764178 356362686 /nfs/dbraw/zinc/36/26/86/356362686.db2.gz FOOUZXADKLFCKC-ACZMJKKPSA-N 1 0 217.269 -1.678 50 0 BAAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CO)C(N)=O ZINC000004764184 356362818 /nfs/dbraw/zinc/36/28/18/356362818.db2.gz FOOUZXADKLFCKC-LYFYHCNISA-N 1 0 217.269 -1.678 50 0 BAAARO O=S1(=O)CC[C@@H]([NH2+]C[C@H](O)CO)C1 ZINC000004785977 342752244 /nfs/dbraw/zinc/75/22/44/342752244.db2.gz OTEWYXHAMMFDLD-RQJHMYQMSA-N 1 0 209.267 -1.884 50 0 BAAARO O=S1(=O)CC[C@H]([NH2+]C[C@H](O)CO)C1 ZINC000004785978 342752032 /nfs/dbraw/zinc/75/20/32/342752032.db2.gz OTEWYXHAMMFDLD-BQBZGAKWSA-N 1 0 209.267 -1.884 50 0 BAAARO O=S1(=O)CC[C@@H]([NH2+]C[C@@H](O)CO)C1 ZINC000004785979 342752214 /nfs/dbraw/zinc/75/22/14/342752214.db2.gz OTEWYXHAMMFDLD-RNFRBKRXSA-N 1 0 209.267 -1.884 50 0 BAAARO O=S1(=O)CC[C@H]([NH2+]C[C@@H](O)CO)C1 ZINC000004785980 342752114 /nfs/dbraw/zinc/75/21/14/342752114.db2.gz OTEWYXHAMMFDLD-NKWVEPMBSA-N 1 0 209.267 -1.884 50 0 BAAARO Cn1c2nc3n(c2c(=O)[nH]c1=O)C=C[NH2+]N3 ZINC000004811920 344274476 /nfs/dbraw/zinc/27/44/76/344274476.db2.gz UNIJCZNZCZVQLB-UHFFFAOYSA-N 1 0 220.192 -1.165 50 0 BAAARO NC(=O)C1CC[NH+]([C@H]2CC(=O)NC2=O)CC1 ZINC000004892522 181217319 /nfs/dbraw/zinc/21/73/19/181217319.db2.gz KWZGBALFRUJOBU-ZETCQYMHSA-N 1 0 225.248 -1.401 50 0 BAAARO OC[C@@H]1O[C@](O)(C[NH+]2CCCCC2)[C@@H](O)[C@@H]1O ZINC000004896145 183132467 /nfs/dbraw/zinc/13/24/67/183132467.db2.gz BVMWEJIZXVVALO-ZRUFSTJUSA-N 1 0 247.291 -1.726 50 0 BAAARO CN(C[C@H](O)C[NH3+])C[C@H](O)CN1CCOCC1 ZINC000004955833 323171911 /nfs/dbraw/zinc/17/19/11/323171911.db2.gz AYVAORLANJRFAB-MNOVXSKESA-N 1 0 247.339 -2.069 50 0 BAAARO CN(C[C@@H](O)C[NH3+])C[C@H](O)CN1CCOCC1 ZINC000004955834 323171924 /nfs/dbraw/zinc/17/19/24/323171924.db2.gz AYVAORLANJRFAB-QWRGUYRKSA-N 1 0 247.339 -2.069 50 0 BAAARO CC(=O)N[C@H]1C[NH2+][C@H](CO)[C@@H](O)[C@@H]1O ZINC000005167384 384103222 /nfs/dbraw/zinc/10/32/22/384103222.db2.gz GBRAQQUMMCVTAV-LXGUWJNJSA-N 1 0 204.226 -2.823 50 0 in-vitro BAAARO [NH3+][C@H]1[C@H](CO)O[C@H](CO)[C@@H](CO)[C@@H]1O ZINC000005282310 342761679 /nfs/dbraw/zinc/76/16/79/342761679.db2.gz MEOQREWLVMUYGA-HEIBUPTGSA-N 1 0 207.226 -2.965 50 0 BAAARO [NH3+][C@H]1[C@H](CO)O[C@H](CO)[C@H](CO)[C@@H]1O ZINC000005282313 342761753 /nfs/dbraw/zinc/76/17/53/342761753.db2.gz MEOQREWLVMUYGA-BJNUKLAGSA-N 1 0 207.226 -2.965 50 0 BAAARO Cn1c(=O)c2nc[nH]c2n(CC[NH+](C)C)c1=O ZINC000005491033 385129660 /nfs/dbraw/zinc/12/96/60/385129660.db2.gz JCUDUHIRVFFKES-UHFFFAOYSA-N 1 0 237.263 -1.015 50 0 BAAARO OCC[NH2+]CN1CCN(CO)C1=S ZINC000005494878 342764919 /nfs/dbraw/zinc/76/49/19/342764919.db2.gz DOYYCGVPMOPXES-UHFFFAOYSA-N 1 0 205.283 -1.622 50 0 BAAARO NNC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000005613046 346283102 /nfs/dbraw/zinc/28/31/02/346283102.db2.gz SVAWEILXIICZGV-QWWZWVQMSA-N 1 0 207.280 -1.282 50 0 BAAARO NNC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000005613051 346283297 /nfs/dbraw/zinc/28/32/97/346283297.db2.gz SVAWEILXIICZGV-DMTCNVIQSA-N 1 0 207.280 -1.282 50 0 BAAARO Nc1ccn([C@H]2C[C@H]([NH3+])[C@@H](CO)O2)c(=O)n1 ZINC000005784279 342770125 /nfs/dbraw/zinc/77/01/25/342770125.db2.gz LDQAHTVPOZCQNH-SHYZEUOFSA-N 1 0 226.236 -1.567 50 0 BAAARO 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173018191 /nfs/dbraw/zinc/01/81/91/173018191.db2.gz SULOEHCRSPOGNS-UHFFFAOYSA-N 1 0 221.326 -1.088 50 0 BAAARO O=C([C@H]1CCC[NH2+]1)N1CCN(CCO)CC1 ZINC000035187948 343288985 /nfs/dbraw/zinc/28/89/85/343288985.db2.gz WZVAVPBLIQHLPK-SNVBAGLBSA-N 1 0 227.308 -1.125 50 0 BAAARO O=C([C@@H]1CCC[NH2+]1)N1CCN(CCO)CC1 ZINC000035187949 343289085 /nfs/dbraw/zinc/28/90/85/343289085.db2.gz WZVAVPBLIQHLPK-JTQLQIEISA-N 1 0 227.308 -1.125 50 0 BAAARO C[NH2+]CC(=O)N1CCN(CCO)CC1 ZINC000035609633 173327074 /nfs/dbraw/zinc/32/70/74/173327074.db2.gz UDKHGMOOZZGKDM-UHFFFAOYSA-N 1 0 201.270 -1.658 50 0 BAAARO C[C@H]([NH3+])C(=O)N1CCN(CCO)CC1 ZINC000035609634 343300526 /nfs/dbraw/zinc/30/05/26/343300526.db2.gz BFCRDOHNLITDPN-QMMMGPOBSA-N 1 0 201.270 -1.530 50 0 BAAARO C[C@@H]([NH3+])C(=O)N1CCN(CCO)CC1 ZINC000035609635 343300571 /nfs/dbraw/zinc/30/05/71/343300571.db2.gz BFCRDOHNLITDPN-MRVPVSSYSA-N 1 0 201.270 -1.530 50 0 BAAARO CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1[NH3+] ZINC000035851505 170243386 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CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CO)C(N)=O ZINC000101135355 368384168 /nfs/dbraw/zinc/38/41/68/368384168.db2.gz FOOUZXADKLFCKC-XVMARJQXSA-N 1 0 217.269 -1.678 50 0 BAAARO OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1[NH2+]CCS1 ZINC000101150289 183145393 /nfs/dbraw/zinc/14/53/93/183145393.db2.gz RCHUVONGFCEQNK-DMHSOCPYSA-N 1 0 239.293 -2.915 50 0 BAAARO OC[C@H](O)[C@H](O)[C@H](O)C[NH2+]Cc1ccccc1 ZINC000101368829 344421100 /nfs/dbraw/zinc/42/11/00/344421100.db2.gz DWJUWLXOTUTILZ-GRYCIOLGSA-N 1 0 241.287 -1.149 50 0 BAAARO OC[C@H](O)[C@@H](O)[C@H](O)C[NH2+]Cc1ccccc1 ZINC000101368834 344421000 /nfs/dbraw/zinc/42/10/00/344421000.db2.gz DWJUWLXOTUTILZ-WOPDTQHZSA-N 1 0 241.287 -1.149 50 0 BAAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCCO ZINC000101690064 384685915 /nfs/dbraw/zinc/68/59/15/384685915.db2.gz FOTUFSZQGPLHLQ-UHFFFAOYSA-N 1 0 227.264 -1.340 50 0 BAAARO Nc1[nH]c([C@H](O)[C@H](O)[C@H](O)CO)c[nH+]1 ZINC000102190836 357213507 /nfs/dbraw/zinc/21/35/07/357213507.db2.gz SLKUYWUTNUQXEZ-ARQDHWQXSA-N 1 0 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