smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCn1cnc2c1c(=O)[nH]c(=O)n2C ZINC000000094845 384330764 /nfs/dbraw/zinc/33/07/64/384330764.db2.gz HWBUIEBTERCYEQ-UHFFFAOYSA-N 0 3 237.263 -1.015 50 0 BAAAHN CN(C)CCn1c(=O)c2nc[nH]c2n(C)c1=O ZINC000000485783 172478751 /nfs/dbraw/zinc/47/87/51/172478751.db2.gz HROPMFHWCJGLLL-UHFFFAOYSA-N 0 3 237.263 -1.015 50 0 BAAAHN OCCN(CCO)C(CO)(CO)CO ZINC000001615342 183065658 /nfs/dbraw/zinc/06/56/58/183065658.db2.gz OWMVSZAMULFTJU-UHFFFAOYSA-N 0 3 209.242 -3.011 50 0 in-vitro BAAAHN CN(C)CCCN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771393 383936335 /nfs/dbraw/zinc/93/63/35/383936335.db2.gz MUIAFVLRSBWMJH-IUCAKERBSA-N 0 3 236.337 -1.314 50 0 BAAAHN CN(C)CCCN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771394 383935669 /nfs/dbraw/zinc/93/56/69/383935669.db2.gz MUIAFVLRSBWMJH-BDAKNGLRSA-N 0 3 236.337 -1.314 50 0 BAAAHN COCCCN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771406 174251306 /nfs/dbraw/zinc/25/13/06/174251306.db2.gz LANSYMMLEOTWHI-YUMQZZPRSA-N 0 3 223.294 -1.230 50 0 BAAAHN COCCCN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000001771407 174250554 /nfs/dbraw/zinc/25/05/54/174250554.db2.gz LANSYMMLEOTWHI-SFYZADRCSA-N 0 3 223.294 -1.230 50 0 BAAAHN C[NH+]1CCN(c2nc3c([n-]2)nc(N)[nH]c3=O)CC1 ZINC000002292863 173096273 /nfs/dbraw/zinc/09/62/73/173096273.db2.gz APCQMWWPHJXBRN-UHFFFAOYSA-N 0 3 249.278 -1.020 50 0 BAAAHN NC(=[NH2+])NCCC[C@H](N)C(=O)NCCC(=O)[O-] ZINC000002516274 181190442 /nfs/dbraw/zinc/19/04/42/181190442.db2.gz QJVDPCGTLGTIKJ-LURJTMIESA-N 0 3 245.283 -1.832 50 0 BAAAHN C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002562523 383975773 /nfs/dbraw/zinc/97/57/73/383975773.db2.gz WVRUNFYJIHNFKD-WDSKDSINSA-N 0 3 245.283 -1.834 50 0 endogenous,in-vitro BAAAHN CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000003794711 384029048 /nfs/dbraw/zinc/02/90/48/384029048.db2.gz UQRORFVVSGFNRO-UTINFBMNSA-N 0 3 219.281 -1.454 50 0 fda BAAAHN CCNCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003887471 170109096 /nfs/dbraw/zinc/10/90/96/170109096.db2.gz TXGWBRSRHSHSIX-SSDOTTSWSA-N 0 3 220.294 -1.101 50 0 BAAAHN CCNCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000003887472 170110016 /nfs/dbraw/zinc/11/00/16/170110016.db2.gz TXGWBRSRHSHSIX-ZETCQYMHSA-N 0 3 220.294 -1.101 50 0 BAAAHN COCCCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004008993 174250528 /nfs/dbraw/zinc/25/05/28/174250528.db2.gz LANSYMMLEOTWHI-HTQZYQBOSA-N 0 3 223.294 -1.230 50 0 BAAAHN COCCCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004008994 174251567 /nfs/dbraw/zinc/25/15/67/174251567.db2.gz LANSYMMLEOTWHI-JGVFFNPUSA-N 0 3 223.294 -1.230 50 0 BAAAHN CN(C)CCCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004135996 384043465 /nfs/dbraw/zinc/04/34/65/384043465.db2.gz MUIAFVLRSBWMJH-RKDXNWHRSA-N 0 3 236.337 -1.314 50 0 BAAAHN CN(C)CCCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004135997 384042560 /nfs/dbraw/zinc/04/25/60/384042560.db2.gz MUIAFVLRSBWMJH-DTWKUNHWSA-N 0 3 236.337 -1.314 50 0 BAAAHN Cn1c(N)c(N2CCNCC2)c(=O)n(C)c1=O ZINC000004218576 132316441 /nfs/dbraw/zinc/31/64/41/132316441.db2.gz OPTHSSHXXDHLHK-UHFFFAOYSA-N 0 3 239.279 -1.924 50 0 BAAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000004476508 136208119 /nfs/dbraw/zinc/20/81/19/136208119.db2.gz PCHRBTGLPZFCRI-VIFPVBQESA-N 0 3 243.307 -1.041 50 0 BAAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1CCCO1 ZINC000004476510 136208129 /nfs/dbraw/zinc/20/81/29/136208129.db2.gz PCHRBTGLPZFCRI-SECBINFHSA-N 0 3 243.307 -1.041 50 0 BAAAHN CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004566610 172493124 /nfs/dbraw/zinc/49/31/24/172493124.db2.gz CUGDYSSBTWBKII-FKSUSPILSA-N 0 3 209.242 -3.016 50 0 BAAAHN COCCCNC(=O)C(=O)NCCN(C)C ZINC000004705203 174236906 /nfs/dbraw/zinc/23/69/06/174236906.db2.gz GCWVLXABROCHKW-UHFFFAOYSA-N 0 3 231.296 -1.183 50 0 BAAAHN COCCNC(=O)C(=O)NCCN(C)C ZINC000004705213 174319361 /nfs/dbraw/zinc/31/93/61/174319361.db2.gz SQAZEUNBBZQRFL-UHFFFAOYSA-N 0 3 217.269 -1.573 50 0 BAAAHN CC(C)[C@H](N)C(=O)NCC(=O)NCC(N)=O ZINC000004760799 356362536 /nfs/dbraw/zinc/36/25/36/356362536.db2.gz IWSHRMROIPAPEP-QMMMGPOBSA-N 0 3 230.268 -2.313 50 0 BAAAHN CC[C@@H](C)[C@H](N)C(=O)NCC(=O)NCC(N)=O ZINC000004761042 342751875 /nfs/dbraw/zinc/75/18/75/342751875.db2.gz YZPAXCBXCWSIKI-MUWHJKNJSA-N 0 3 244.295 -1.923 50 0 BAAAHN CC[C@H](C)[C@H](N)C(=O)NCC(=O)NCC(N)=O ZINC000004761049 171393995 /nfs/dbraw/zinc/39/39/95/171393995.db2.gz YZPAXCBXCWSIKI-RCOVLWMOSA-N 0 3 244.295 -1.923 50 0 BAAAHN CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(N)=O ZINC000004764178 356362692 /nfs/dbraw/zinc/36/26/92/356362692.db2.gz FOOUZXADKLFCKC-ACZMJKKPSA-N 0 3 217.269 -1.678 50 0 BAAAHN CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CO)C(N)=O ZINC000004764184 356362823 /nfs/dbraw/zinc/36/28/23/356362823.db2.gz FOOUZXADKLFCKC-LYFYHCNISA-N 0 3 217.269 -1.678 50 0 BAAAHN CN(C)CC(=O)NCCNC(=O)CN(C)C ZINC000005197896 384107387 /nfs/dbraw/zinc/10/73/87/384107387.db2.gz ROWOBXIXNOEFEA-UHFFFAOYSA-N 0 3 230.312 -1.658 50 0 BAAAHN N[C@H]1[C@H](CO)O[C@H](CO)[C@@H](CO)[C@@H]1O ZINC000005282310 342761682 /nfs/dbraw/zinc/76/16/82/342761682.db2.gz MEOQREWLVMUYGA-HEIBUPTGSA-N 0 3 207.226 -2.965 50 0 BAAAHN N[C@H]1[C@H](CO)O[C@H](CO)[C@H](CO)[C@@H]1O ZINC000005282313 342761756 /nfs/dbraw/zinc/76/17/56/342761756.db2.gz MEOQREWLVMUYGA-BJNUKLAGSA-N 0 3 207.226 -2.965 50 0 BAAAHN CN(C)CCn1c2[nH]cnc2c(=O)n(C)c1=O ZINC000005491033 385129672 /nfs/dbraw/zinc/12/96/72/385129672.db2.gz JCUDUHIRVFFKES-UHFFFAOYSA-N 0 3 237.263 -1.015 50 0 BAAAHN OCCNCN1CCN(CO)C1=S ZINC000005494878 342764920 /nfs/dbraw/zinc/76/49/20/342764920.db2.gz DOYYCGVPMOPXES-UHFFFAOYSA-N 0 3 205.283 -1.622 50 0 BAAAHN Nc1ccn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)n1 ZINC000005784279 342770126 /nfs/dbraw/zinc/77/01/26/342770126.db2.gz LDQAHTVPOZCQNH-SHYZEUOFSA-N 0 3 226.236 -1.567 50 0 BAAAHN Cc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006069509 342773262 /nfs/dbraw/zinc/77/32/62/342773262.db2.gz ADVCGXWUUOVPPB-XLPZGREQSA-N 0 3 241.247 -1.548 50 0 world BAAAHN C[C@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C ZINC000008764593 342804585 /nfs/dbraw/zinc/80/45/85/342804585.db2.gz WUDLTOOMRHAIPZ-LURJTMIESA-N 0 3 240.263 -1.953 50 0 BAAAHN NCCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000011755150 181369404 /nfs/dbraw/zinc/36/94/04/181369404.db2.gz MUISNVNUYNBDOK-ZCFIWIBFSA-N 0 3 206.267 -1.362 50 0 BAAAHN NCCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000011755151 181369122 /nfs/dbraw/zinc/36/91/22/181369122.db2.gz MUISNVNUYNBDOK-LURJTMIESA-N 0 3 206.267 -1.362 50 0 BAAAHN CN1CCN(S(=O)(=O)CCN)CC1 ZINC000011755706 173092074 /nfs/dbraw/zinc/09/20/74/173092074.db2.gz OGZWPWSXFHWGTK-UHFFFAOYSA-N 0 3 207.299 -1.478 50 0 BAAAHN CCN1CCN(S(=O)(=O)CCN)CC1 ZINC000011755707 342842917 /nfs/dbraw/zinc/84/29/17/342842917.db2.gz QOIBZJVZWHKZMU-UHFFFAOYSA-N 0 3 221.326 -1.088 50 0 BAAAHN CN1CCN(S(=O)(=O)N2CCNCC2)CC1 ZINC000012481152 173092090 /nfs/dbraw/zinc/09/20/90/173092090.db2.gz MJSQWKPWDNVIHJ-UHFFFAOYSA-N 0 3 248.352 -1.616 50 0 BAAAHN N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCOCC2)[C@H]1O ZINC000012484080 370880372 /nfs/dbraw/zinc/88/03/72/370880372.db2.gz JBSAPHFJJWTFLL-GRDBIXFFSA-N 0 3 230.264 -1.870 50 0 biogenic,in-vitro BAAAHN N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCC2)[C@H]1O ZINC000012529654 370895646 /nfs/dbraw/zinc/89/56/46/370895646.db2.gz KKSIQJPREBBKBQ-GRDBIXFFSA-N 0 3 214.265 -1.106 50 0 biogenic,in-vitro BAAAHN CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO ZINC000013719785 384371638 /nfs/dbraw/zinc/37/16/38/384371638.db2.gz UQRORFVVSGFNRO-XFWSIPNHSA-N 0 3 219.281 -1.454 50 0 in-vitro BAAAHN NC[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O ZINC000015675310 386781317 /nfs/dbraw/zinc/78/13/17/386781317.db2.gz IYEPPHSLDQCEIL-WPYKOPORSA-N 0 3 230.264 -1.897 50 0 biogenic,in-vitro BAAAHN CN(Cn1c[n+](N=[N+]([O-])[O-])cn1)[N+](=O)[O-] ZINC000016513477 342911573 /nfs/dbraw/zinc/91/15/73/342911573.db2.gz PSUHKSGSCRWMJV-UHFFFAOYSA-N 0 3 218.153 -2.013 50 0 BAAAHN OCCN(CCO)CCN(CCO)CCO ZINC000019364839 183066117 /nfs/dbraw/zinc/06/61/17/183066117.db2.gz BYACHAOCSIPLCM-UHFFFAOYSA-N 0 3 236.312 -2.440 50 0 BAAAHN CNCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000019423978 173331706 /nfs/dbraw/zinc/33/17/06/173331706.db2.gz SZJSMBPLUWLLPN-ZCFIWIBFSA-N 0 3 206.267 -1.491 50 0 BAAAHN CNCC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000019423979 173332751 /nfs/dbraw/zinc/33/27/51/173332751.db2.gz SZJSMBPLUWLLPN-LURJTMIESA-N 0 3 206.267 -1.491 50 0 BAAAHN O=C(CN1CCNCC1)N1CCOCC1 ZINC000019702177 342954032 /nfs/dbraw/zinc/95/40/32/342954032.db2.gz LISKJKUMLVQGKE-UHFFFAOYSA-N 0 3 213.281 -1.250 50 0 BAAAHN COCCNC(=O)CN1CCNCC1 ZINC000019702179 174320763 /nfs/dbraw/zinc/32/07/63/174320763.db2.gz VJFDFRNQDABKII-UHFFFAOYSA-N 0 3 201.270 -1.346 50 0 BAAAHN O=S(=O)(N1CCOCC1)N1CCCNCC1 ZINC000020218472 384603181 /nfs/dbraw/zinc/60/31/81/384603181.db2.gz SWIILVWKJLSFKZ-UHFFFAOYSA-N 0 3 249.336 -1.141 50 0 BAAAHN NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1 ZINC000020464847 388770791 /nfs/dbraw/zinc/77/07/91/388770791.db2.gz HHVDNRNWTMXKFT-XFWSIPNHSA-N 0 3 232.280 -2.234 50 0 biogenic,in-vitro BAAAHN CN1CCN([C@H]2[C@@H](CN)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465104 173095741 /nfs/dbraw/zinc/09/57/41/173095741.db2.gz JCTABYWKEGVLOS-VPOLOUISSA-N 0 3 245.323 -2.318 50 0 biogenic,in-vitro BAAAHN NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 ZINC000020465678 388771043 /nfs/dbraw/zinc/77/10/43/388771043.db2.gz YUBAUVUZFJCRRH-VPOLOUISSA-N 0 3 230.308 -1.080 50 0 biogenic,in-vitro BAAAHN Cn1c(=O)cc(N2CCNCC2)n(C)c1=O ZINC000021365283 132311625 /nfs/dbraw/zinc/31/16/25/132311625.db2.gz XQQQZORCKOPSMV-UHFFFAOYSA-N 0 3 224.264 -1.506 50 0 BAAAHN CN1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N)[C@@H]2O)CC1 ZINC000022922167 173094576 /nfs/dbraw/zinc/09/45/76/173094576.db2.gz CBFYXAUILYZCGN-MVCUBJFGSA-N 0 3 243.307 -1.954 50 0 biogenic,in-vitro BAAAHN CN1CCN(C(=O)CN2CCNCC2)CC1 ZINC000022933404 173067346 /nfs/dbraw/zinc/06/73/46/173067346.db2.gz YKBNLKDKAFTDRN-UHFFFAOYSA-N 0 3 226.324 -1.334 50 0 BAAAHN C[C@@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C ZINC000024987600 350522103 /nfs/dbraw/zinc/52/21/03/350522103.db2.gz WUDLTOOMRHAIPZ-ZCFIWIBFSA-N 0 3 240.263 -1.953 50 0 BAAAHN CN(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000025624721 398125790 /nfs/dbraw/zinc/12/57/90/398125790.db2.gz CUGDYSSBTWBKII-XAMCCFCMSA-N 0 3 209.242 -3.016 50 0 BAAAHN Cn1c(CNC(=O)CN)cc(=O)n(C)c1=O ZINC000026476587 180618446 /nfs/dbraw/zinc/61/84/46/180618446.db2.gz XTWSNOMNOYJETI-UHFFFAOYSA-N 0 3 226.236 -2.341 50 0 BAAAHN COC[C@H]1O[C@@H](O)[C@H](N)[C@@H](OC)[C@@H]1OC ZINC000032107321 348625662 /nfs/dbraw/zinc/62/56/62/348625662.db2.gz NLPHCBNWHHFZOI-JGKVKWKGSA-N 0 3 221.253 -1.293 50 0 BAAAHN COC[C@H]1O[C@H](O)[C@H](N)[C@@H](OC)[C@@H]1OC ZINC000032107323 348625700 /nfs/dbraw/zinc/62/57/00/348625700.db2.gz NLPHCBNWHHFZOI-OKNNCHMLSA-N 0 3 221.253 -1.293 50 0 BAAAHN O=C1CC(=O)NCCNCCNCCN1 ZINC000034214043 386429388 /nfs/dbraw/zinc/42/93/88/386429388.db2.gz ZQRVBARHJUOJEV-UHFFFAOYSA-N 0 3 214.269 -2.198 50 0 BAAAHN CN1CCCN(S(=O)(=O)CCN)CC1 ZINC000034979053 173018199 /nfs/dbraw/zinc/01/81/99/173018199.db2.gz SULOEHCRSPOGNS-UHFFFAOYSA-N 0 3 221.326 -1.088 50 0 BAAAHN CNCC(=O)N1CCN(CCO)CC1 ZINC000035609633 173327077 /nfs/dbraw/zinc/32/70/77/173327077.db2.gz UDKHGMOOZZGKDM-UHFFFAOYSA-N 0 3 201.270 -1.658 50 0 BAAAHN C[C@H](N)C(=O)N1CCN(CCO)CC1 ZINC000035609634 343300528 /nfs/dbraw/zinc/30/05/28/343300528.db2.gz BFCRDOHNLITDPN-QMMMGPOBSA-N 0 3 201.270 -1.530 50 0 BAAAHN C[C@@H](N)C(=O)N1CCN(CCO)CC1 ZINC000035609635 343300574 /nfs/dbraw/zinc/30/05/74/343300574.db2.gz BFCRDOHNLITDPN-MRVPVSSYSA-N 0 3 201.270 -1.530 50 0 BAAAHN N[C@@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000035679860 343301932 /nfs/dbraw/zinc/30/19/32/343301932.db2.gz XBXRWRFAJLQBJR-SECBINFHSA-N 0 3 213.281 -1.122 50 0 BAAAHN N[C@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000035679861 343301963 /nfs/dbraw/zinc/30/19/63/343301963.db2.gz XBXRWRFAJLQBJR-VIFPVBQESA-N 0 3 213.281 -1.122 50 0 BAAAHN Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CC[NH3+] ZINC000036286464 343313893 /nfs/dbraw/zinc/31/38/93/343313893.db2.gz ZNIDRBXUJPQFAQ-UHFFFAOYSA-N 0 3 237.306 -1.018 50 0 BAAAHN NCCNC(=O)C(=O)NCc1ccccn1 ZINC000037243141 181393822 /nfs/dbraw/zinc/39/38/22/181393822.db2.gz ODIHCMSYPFXEIF-UHFFFAOYSA-N 0 3 222.248 -1.227 50 0 BAAAHN CC[C@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802587 388575765 /nfs/dbraw/zinc/57/57/65/388575765.db2.gz KEUHRVAKVOQXSQ-QMMMGPOBSA-N 0 3 249.336 -1.173 50 0 BAAAHN CC[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802588 388575724 /nfs/dbraw/zinc/57/57/24/388575724.db2.gz KEUHRVAKVOQXSQ-MRVPVSSYSA-N 0 3 249.336 -1.173 50 0 BAAAHN CN(C)C(=O)N1CCN(C(=O)CN)CC1 ZINC000037819373 172377253 /nfs/dbraw/zinc/37/72/53/172377253.db2.gz MZPQMMXAIRCELT-UHFFFAOYSA-N 0 3 214.269 -1.229 50 0 BAAAHN CN(C)CCN1CN=C(NS(C)(=O)=O)NC1 ZINC000040387230 384151567 /nfs/dbraw/zinc/15/15/67/384151567.db2.gz QPCLHGFPQSLTCK-UHFFFAOYSA-N 0 3 249.340 -1.727 50 0 BAAAHN O=S(=O)(NCCO)N1CCNCC1 ZINC000040860505 384168106 /nfs/dbraw/zinc/16/81/06/384168106.db2.gz ZBZZKHOMYDXDHN-UHFFFAOYSA-N 0 3 209.271 -2.282 50 0 BAAAHN CC(C)(N)C(=O)N1CCN(CCO)CC1 ZINC000040920654 187264259 /nfs/dbraw/zinc/26/42/59/187264259.db2.gz NBAURTZZCOPCPC-UHFFFAOYSA-N 0 3 215.297 -1.140 50 0 BAAAHN Cn1c(=O)[nH]c2c(c1=O)CC[C@H]2NCCO ZINC000041105084 350422901 /nfs/dbraw/zinc/42/29/01/350422901.db2.gz SAZXUNZJKXVCLT-SSDOTTSWSA-N 0 3 225.248 -1.357 50 0 BAAAHN Cn1c(=O)[nH]c2c(c1=O)CC[C@@H]2NCCO ZINC000041105085 374109474 /nfs/dbraw/zinc/10/94/74/374109474.db2.gz SAZXUNZJKXVCLT-ZETCQYMHSA-N 0 3 225.248 -1.357 50 0 BAAAHN O=C1C[C@@H](NCCn2cccn2)C(=O)N1 ZINC000042539754 374274163 /nfs/dbraw/zinc/27/41/63/374274163.db2.gz KEADXOIMBDAHRI-SSDOTTSWSA-N 0 3 208.221 -1.112 50 0 BAAAHN CC[C@H](C)[C@@H](N)C(=O)N[C@H](CO)C(N)=O ZINC000043760855 368375721 /nfs/dbraw/zinc/37/57/21/368375721.db2.gz FOOUZXADKLFCKC-RRKCRQDMSA-N 0 3 217.269 -1.678 50 0 BAAAHN c1ncc(N2CCNCC2)n2nnnc12 ZINC000044609991 132354307 /nfs/dbraw/zinc/35/43/07/132354307.db2.gz OUOIWNAEHDEDOT-UHFFFAOYSA-N 0 3 205.225 -1.071 50 0 BAAAHN Cn1c(=O)cc(N2CCNCC2)[nH]c1=O ZINC000045949823 132354973 /nfs/dbraw/zinc/35/49/73/132354973.db2.gz FTBVVCJPZRPTIE-UHFFFAOYSA-N 0 3 210.237 -1.517 50 0 BAAAHN CN1CCC[C@](O)(CN2CCNC(=O)C2)C1 ZINC000046087353 411156394 /nfs/dbraw/zinc/15/63/94/411156394.db2.gz MYHQJFZGQKBQBM-LLVKDONJSA-N 0 3 227.308 -1.125 50 0 BAAAHN CN1CCC[C@@](O)(CN2CCNC(=O)C2)C1 ZINC000046087355 411156739 /nfs/dbraw/zinc/15/67/39/411156739.db2.gz MYHQJFZGQKBQBM-NSHDSACASA-N 0 3 227.308 -1.125 50 0 BAAAHN CC(C(=O)N1CCNC(=O)C1)S(C)(=O)=O ZINC000047717982 411163210 /nfs/dbraw/zinc/16/32/10/411163210.db2.gz LSCWSZIOISYMHP-LURJTMIESA-N 0 3 234.277 -1.622 50 0 BAAAHN CC(C(=O)N1CCNC(=O)C1)S(C)(=O)=O ZINC000047717983 411162980 /nfs/dbraw/zinc/16/29/80/411162980.db2.gz LSCWSZIOISYMHP-ZCFIWIBFSA-N 0 3 234.277 -1.622 50 0 BAAAHN CC(C(=O)NCC(=O)NC1CC1)S(C)(=O)=O ZINC000047772490 411164996 /nfs/dbraw/zinc/16/49/96/411164996.db2.gz SXLIHZOOABRNNU-LURJTMIESA-N 0 3 248.304 -1.186 50 0 BAAAHN CC(C(=O)NCC(=O)NC1CC1)S(C)(=O)=O ZINC000047772491 411164905 /nfs/dbraw/zinc/16/49/05/411164905.db2.gz SXLIHZOOABRNNU-ZCFIWIBFSA-N 0 3 248.304 -1.186 50 0 BAAAHN O=C1CC(=O)NCCNCCCNCCN1 ZINC000049943434 384578645 /nfs/dbraw/zinc/57/86/45/384578645.db2.gz BGVLBVASHIQNIO-UHFFFAOYSA-N 0 3 228.296 -1.808 50 0 BAAAHN O=c1[n-]c(=O)c(CN2CC[NH2+]CC2)c[nH]1 ZINC000061957877 385146771 /nfs/dbraw/zinc/14/67/71/385146771.db2.gz YUCJLQSBFYHHHQ-UHFFFAOYSA-N 0 3 210.237 -1.532 50 0 BAAAHN NC(=O)[C@@H](N)CCN1CCCOCC1 ZINC000062533326 181265102 /nfs/dbraw/zinc/26/51/02/181265102.db2.gz WEPRNHXGOIIZTG-QMMMGPOBSA-N 0 3 201.270 -1.089 50 0 BAAAHN N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC[C@H]2CO)[C@H]1O ZINC000067870515 388704307 /nfs/dbraw/zinc/70/43/07/388704307.db2.gz NMTUCAAUKBQRDV-ZESFFYIMSA-N 0 3 244.291 -1.745 50 0 biogenic,in-vitro BAAAHN CNCC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC ZINC000071746498 173325974 /nfs/dbraw/zinc/32/59/74/173325974.db2.gz KIFQDSRGCPBIMI-ZETCQYMHSA-N 0 3 243.263 -1.904 50 0 BAAAHN CNCC(=O)N1CCNC(=O)[C@H]1CC(=O)OC ZINC000071746499 173326286 /nfs/dbraw/zinc/32/62/86/173326286.db2.gz KIFQDSRGCPBIMI-SSDOTTSWSA-N 0 3 243.263 -1.904 50 0 BAAAHN N[C@H]1CCN(c2nccn3c(=O)[nH]nc23)C1 ZINC000072238902 384202174 /nfs/dbraw/zinc/20/21/74/384202174.db2.gz PMKQBMSJTDDQSH-LURJTMIESA-N 0 3 220.236 -1.045 50 0 BAAAHN N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1 ZINC000072238903 384201916 /nfs/dbraw/zinc/20/19/16/384201916.db2.gz PMKQBMSJTDDQSH-ZCFIWIBFSA-N 0 3 220.236 -1.045 50 0 BAAAHN COCC(=O)NC[C@H]1OC[C@@H](N)[C@@H]1O ZINC000077264095 174050342 /nfs/dbraw/zinc/05/03/42/174050342.db2.gz LPNSYWJSDJYTKN-JKMUOGBPSA-N 0 3 204.226 -2.164 50 0 biogenic,in-vitro BAAAHN CC(C)NC(=O)NC[C@H]1OC[C@@H](N)[C@@H]1O ZINC000078931509 167072698 /nfs/dbraw/zinc/07/26/98/167072698.db2.gz RCOBXCVRXCUZGR-PRJMDXOYSA-N 0 3 217.269 -1.219 50 0 biogenic,in-vitro BAAAHN N[C@@H]1CO[C@H](CNC(=O)C2CC2)[C@H]1O ZINC000078931528 388686387 /nfs/dbraw/zinc/68/63/87/388686387.db2.gz MUOLADDFLVKSGP-PRJMDXOYSA-N 0 3 200.238 -1.400 50 0 biogenic,in-vitro BAAAHN N[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O ZINC000078931541 388686368 /nfs/dbraw/zinc/68/63/68/388686368.db2.gz NFPIBCZYIPPIIS-BBBLOLIVSA-N 0 3 237.259 -1.102 50 0 biogenic,in-vitro BAAAHN CC(C)NC(=O)C[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O ZINC000078931636 167064824 /nfs/dbraw/zinc/06/48/24/167064824.db2.gz DBOGYJQOPFIIRB-WPYKOPORSA-N 0 3 232.280 -1.651 50 0 biogenic,in-vitro BAAAHN Cc1[nH]c(=O)[n-]c(=O)c1N1CC[NH2+]CC1 ZINC000085863775 384971660 /nfs/dbraw/zinc/97/16/60/384971660.db2.gz BWWBMEZHFSEGQE-UHFFFAOYSA-N 0 3 210.237 -1.219 50 0 BAAAHN O=C(c1cn(C2CNC2)nn1)N1CCOCC1 ZINC000092699955 384190473 /nfs/dbraw/zinc/19/04/73/384190473.db2.gz PSNCKBWAPBSHJC-UHFFFAOYSA-N 0 3 237.263 -1.105 50 0 BAAAHN COCCNC(=O)CC1C(=O)Nc2ncnn21 ZINC000095117664 174321580 /nfs/dbraw/zinc/32/15/80/174321580.db2.gz HHJGTUCSIJRLRM-ZCFIWIBFSA-N 0 3 239.235 -1.076 50 0 BAAAHN COCCNC(=O)CC1C(=O)Nc2ncnn21 ZINC000095117665 174322428 /nfs/dbraw/zinc/32/24/28/174322428.db2.gz HHJGTUCSIJRLRM-LURJTMIESA-N 0 3 239.235 -1.076 50 0 BAAAHN COC(=O)CCS(=O)(=O)C1CNC1 ZINC000095908510 384405108 /nfs/dbraw/zinc/40/51/08/384405108.db2.gz FLJNGKRUGJYEKH-UHFFFAOYSA-N 0 3 207.251 -1.064 50 0 BAAAHN NCCn1nc(-n2cncn2)ccc1=O ZINC000096024198 388803148 /nfs/dbraw/zinc/80/31/48/388803148.db2.gz VSZGMJAUEPECLE-UHFFFAOYSA-N 0 3 206.209 -1.217 50 0 BAAAHN NCC(=O)NCC(=O)OC[C@H]([NH3+])C(=O)[O-] ZINC000096026543 371379924 /nfs/dbraw/zinc/37/99/24/371379924.db2.gz IXJPMXIAISLWPT-BYPYZUCNSA-N 0 3 219.197 -2.984 50 0 BAAAHN NCC(=O)NCC(=O)OC[C@@H]([NH3+])C(=O)[O-] ZINC000096026544 371380059 /nfs/dbraw/zinc/38/00/59/371380059.db2.gz IXJPMXIAISLWPT-SCSAIBSYSA-N 0 3 219.197 -2.984 50 0 BAAAHN Nc1cc(N2CCNCC2)c(N)[nH]c1=O ZINC000096347477 388815512 /nfs/dbraw/zinc/81/55/12/388815512.db2.gz CFGVGUCEDMNQMC-UHFFFAOYSA-N 0 3 209.253 -1.051 50 0 BAAAHN Cn1c(=O)c2nc(C=O)c(O)nc2n(C)c1=O ZINC000100713968 384651774 /nfs/dbraw/zinc/65/17/74/384651774.db2.gz LVJCGSZYPTZSMO-UHFFFAOYSA-N 0 3 236.187 -1.455 50 0 in-vitro BAAAHN CC[C@H](C)[C@H](N)C(=O)N[C@H](CO)C(N)=O ZINC000101135355 368384175 /nfs/dbraw/zinc/38/41/75/368384175.db2.gz FOOUZXADKLFCKC-XVMARJQXSA-N 0 3 217.269 -1.678 50 0 BAAAHN OC[C@H](O)[C@H](O)[C@H](O)CNCc1ccccc1 ZINC000101368829 344421101 /nfs/dbraw/zinc/42/11/01/344421101.db2.gz DWJUWLXOTUTILZ-GRYCIOLGSA-N 0 3 241.287 -1.149 50 0 BAAAHN OC[C@H](O)[C@@H](O)[C@H](O)CNCc1ccccc1 ZINC000101368834 344421005 /nfs/dbraw/zinc/42/10/05/344421005.db2.gz DWJUWLXOTUTILZ-WOPDTQHZSA-N 0 3 241.287 -1.149 50 0 BAAAHN Nc1nc([C@H](O)[C@H](O)[C@H](O)CO)c[nH]1 ZINC000102190836 357213515 /nfs/dbraw/zinc/21/35/15/357213515.db2.gz SLKUYWUTNUQXEZ-ARQDHWQXSA-N 0 3 203.198 -3.171 50 0 BAAAHN O=C1C[C@H](NCCn2cccn2)C(=O)N1 ZINC000104776470 387513858 /nfs/dbraw/zinc/51/38/58/387513858.db2.gz KEADXOIMBDAHRI-ZETCQYMHSA-N 0 3 208.221 -1.112 50 0 BAAAHN C[C@@H]1CNCCN1C(=O)CN1CCNCC1=O ZINC000125277233 345074271 /nfs/dbraw/zinc/07/42/71/345074271.db2.gz MJLFRZYOJAFXEZ-SECBINFHSA-N 0 3 240.307 -1.762 50 0 BAAAHN C[C@H]1CNCCN1C(=O)CN1CCNCC1=O ZINC000126373142 343701089 /nfs/dbraw/zinc/70/10/89/343701089.db2.gz MJLFRZYOJAFXEZ-VIFPVBQESA-N 0 3 240.307 -1.762 50 0 BAAAHN OC[C@H](O)[C@H](O)[C@@H](O)CNCc1ccccc1 ZINC000142297889 183145146 /nfs/dbraw/zinc/14/51/46/183145146.db2.gz DWJUWLXOTUTILZ-SDDRHHMPSA-N 0 3 241.287 -1.149 50 0 BAAAHN NC(=O)[C@@H]1CN(C(=O)[C@H]2CCCCN2)CCO1 ZINC000154375455 347099477 /nfs/dbraw/zinc/09/94/77/347099477.db2.gz QLCQYWHJSZBOEM-BDAKNGLRSA-N 0 3 241.291 -1.159 50 0 BAAAHN NC(=O)[C@H]1CN(C(=O)[C@H]2CCCCN2)CCO1 ZINC000154375551 371106082 /nfs/dbraw/zinc/10/60/82/371106082.db2.gz QLCQYWHJSZBOEM-RKDXNWHRSA-N 0 3 241.291 -1.159 50 0 BAAAHN OC[C@H](O)[C@@H](O)[C@@H](O)CNCc1ccccc1 ZINC000215992462 183145729 /nfs/dbraw/zinc/14/57/29/183145729.db2.gz DWJUWLXOTUTILZ-SRVKXCTJSA-N 0 3 241.287 -1.149 50 0 BAAAHN Nc1nc([C@H](O)[C@@H](O)[C@@H](O)CO)c[nH]1 ZINC000215995929 371671865 /nfs/dbraw/zinc/67/18/65/371671865.db2.gz SLKUYWUTNUQXEZ-VANKVMQKSA-N 0 3 203.198 -3.171 50 0 BAAAHN CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000216185927 535956043 /nfs/dbraw/zinc/95/60/43/535956043.db2.gz CUGDYSSBTWBKII-DKXJUACHSA-N 0 3 209.242 -3.016 50 0 BAAAHN CN(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000216185976 385461137 /nfs/dbraw/zinc/46/11/37/385461137.db2.gz CUGDYSSBTWBKII-YWIQKCBGSA-N 0 3 209.242 -3.016 50 0 BAAAHN C[C@@H]1CN(C(=O)CN2CCNCC2=O)CCN1 ZINC000237421599 388595903 /nfs/dbraw/zinc/59/59/03/388595903.db2.gz GASUFKBMTWYXPY-SECBINFHSA-N 0 3 240.307 -1.762 50 0 BAAAHN C[C@H]1CN(C(=O)CN2CCNCC2=O)CCN1 ZINC000237595541 388595531 /nfs/dbraw/zinc/59/55/31/388595531.db2.gz GASUFKBMTWYXPY-VIFPVBQESA-N 0 3 240.307 -1.762 50 0 BAAAHN NC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCCN2)CCO1 ZINC000237912186 181272564 /nfs/dbraw/zinc/27/25/64/181272564.db2.gz QLCQYWHJSZBOEM-IUCAKERBSA-N 0 3 241.291 -1.159 50 0 BAAAHN NC(=O)[C@H]1CN(C(=O)[C@@H]2CCCCN2)CCO1 ZINC000237931393 181283782 /nfs/dbraw/zinc/28/37/82/181283782.db2.gz QLCQYWHJSZBOEM-DTWKUNHWSA-N 0 3 241.291 -1.159 50 0 BAAAHN [NH3+][C@@H]1CCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000238572190 323172524 /nfs/dbraw/zinc/17/25/24/323172524.db2.gz JSIHHVAJDYDKHM-ZCFIWIBFSA-N 0 3 210.237 -1.404 50 0 BAAAHN [NH3+][C@H]1CCN(Cc2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000238686803 384396495 /nfs/dbraw/zinc/39/64/95/384396495.db2.gz JSIHHVAJDYDKHM-LURJTMIESA-N 0 3 210.237 -1.404 50 0 BAAAHN Nc1nc([C@H](O)[C@H](O)[C@@H](O)CO)c[nH]1 ZINC000379341095 342945526 /nfs/dbraw/zinc/94/55/26/342945526.db2.gz SLKUYWUTNUQXEZ-DPYQTVNSSA-N 0 3 203.198 -2.961 50 0 BAAAHN Nc1nc([C@H](O)[C@@H](O)[C@H](O)CO)c[nH]1 ZINC000379341096 342945440 /nfs/dbraw/zinc/94/54/40/342945440.db2.gz SLKUYWUTNUQXEZ-ZXXMMSQZSA-N 0 3 203.198 -2.961 50 0 BAAAHN COC(=O)[C@@]1(CN)C[C@@H]1S(C)(=O)=O ZINC000584880125 343080298 /nfs/dbraw/zinc/08/02/98/343080298.db2.gz GWTNEPFSUSWAKD-CAHLUQPWSA-N 0 3 207.251 -1.079 50 0 BAAAHN COC[C@H](N)[C@]1(O)CCS(=O)(=O)C1 ZINC000958527803 644806750 /nfs/dbraw/zinc/80/67/50/644806750.db2.gz DWVJQGHPNFKUED-BQBZGAKWSA-N 0 3 209.267 -1.490 50 0 BAAAHN COC[C@H](N)[C@@]1(O)CCS(=O)(=O)C1 ZINC000958527809 644806777 /nfs/dbraw/zinc/80/67/77/644806777.db2.gz DWVJQGHPNFKUED-NKWVEPMBSA-N 0 3 209.267 -1.490 50 0 BAAAHN COC[C@@H](N)[C@@]1(O)CCS(=O)(=O)C1 ZINC000958527810 644806889 /nfs/dbraw/zinc/80/68/89/644806889.db2.gz DWVJQGHPNFKUED-RNFRBKRXSA-N 0 3 209.267 -1.490 50 0 BAAAHN COC[C@@H](N)[C@]1(O)CCS(=O)(=O)C1 ZINC000958527811 644806021 /nfs/dbraw/zinc/80/60/21/644806021.db2.gz DWVJQGHPNFKUED-RQJHMYQMSA-N 0 3 209.267 -1.490 50 0 BAAAHN