smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NNc1ccc(N(CCO)CCO)nn1 ZINC000000001866 342669471 /nfs/dbraw/zinc/66/94/71/342669471.db2.gz POFDNYKJHWKGDU-UHFFFAOYSA-N 0 3 213.241 -1.447 40 0 in-man BAABHN Cc1cn([C@@H]2C[C@@H](N)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000000402630 534502095 /nfs/dbraw/zinc/50/20/95/534502095.db2.gz ADVCGXWUUOVPPB-CSMHCCOUSA-N 0 3 241.247 -1.548 40 0 world BAABHN N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000001569726 181378616 /nfs/dbraw/zinc/37/86/16/181378616.db2.gz HGNRJCINZYHNOU-ZCFIWIBFSA-N 0 3 203.242 -1.357 40 0 endogenous,in-man BAABHN NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000001576211 181188884 /nfs/dbraw/zinc/18/88/84/181188884.db2.gz JLXVRFDTDUGQEE-YFKPBYRVSA-N 0 3 231.256 -2.222 40 0 endogenous,in-man BAABHN C[C@H](N)C(=O)NCCNC(=O)[C@H](C)N ZINC000001616444 346459831 /nfs/dbraw/zinc/45/98/31/346459831.db2.gz QBXMDFSILOGUPI-WDSKDSINSA-N 0 3 202.258 -2.087 40 0 BAABHN O=c1[nH]cc(CN(CCO)CCO)c(=O)[nH]1 ZINC000001682039 342708726 /nfs/dbraw/zinc/70/87/26/342708726.db2.gz RYXYCGUBRDLBCL-UHFFFAOYSA-N 0 3 229.236 -2.150 40 0 BAABHN Nc1nc(N)nc(N(CCO)CCO)n1 ZINC000001688107 346464445 /nfs/dbraw/zinc/46/44/45/346464445.db2.gz HBZYZTJALUPAGJ-UHFFFAOYSA-N 0 3 214.229 -2.173 40 0 BAABHN NC(=O)c1ccc[n+](Cc2c[nH]c(=O)[n-]c2=O)c1 ZINC000001692430 181302218 /nfs/dbraw/zinc/30/22/18/181302218.db2.gz WZVIQXNMLUICLC-UHFFFAOYSA-O 0 3 247.234 -1.502 40 0 BAABHN NCCN1CCN=C1C1=NCCN1CCN ZINC000001716324 181391490 /nfs/dbraw/zinc/39/14/90/181391490.db2.gz QXMNDVJDKIDVIG-UHFFFAOYSA-N 0 3 224.312 -1.668 40 0 BAABHN Nc1ccn([C@@H]2C[C@@H](N)[C@H](CO)O2)c(=O)n1 ZINC000002004224 358148622 /nfs/dbraw/zinc/14/86/22/358148622.db2.gz LDQAHTVPOZCQNH-CHKWXVPMSA-N 0 3 226.236 -1.567 40 0 BAABHN NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)[O-] ZINC000002545093 181189783 /nfs/dbraw/zinc/18/97/83/181189783.db2.gz XUUXCWCKKCZEAW-YFKPBYRVSA-N 0 3 231.256 -2.222 40 0 endogenous,in-man BAABHN COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N ZINC000002560360 342724318 /nfs/dbraw/zinc/72/43/18/342724318.db2.gz KNBQDLQVANYHFJ-ACZMJKKPSA-N 0 3 245.279 -1.484 40 0 BAABHN C[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002560956 487756479 /nfs/dbraw/zinc/75/64/79/487756479.db2.gz WVRUNFYJIHNFKD-RITPCOANSA-N 0 3 245.283 -1.834 40 0 endogenous,in-vitro BAABHN N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000002579078 181378883 /nfs/dbraw/zinc/37/88/83/181378883.db2.gz HGNRJCINZYHNOU-LURJTMIESA-N 0 3 203.242 -1.357 40 0 endogenous,in-man BAABHN C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000002579085 342725589 /nfs/dbraw/zinc/72/55/89/342725589.db2.gz SITWEMZOJNKJCH-WDSKDSINSA-N 0 3 245.283 -1.834 40 0 endogenous,in-man BAABHN C[C@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004533994 574412332 /nfs/dbraw/zinc/41/23/32/574412332.db2.gz WVRUNFYJIHNFKD-NTSWFWBYSA-N 0 3 245.283 -1.834 40 0 endogenous,in-man BAABHN C[C@@H](NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004533995 574412343 /nfs/dbraw/zinc/41/23/43/574412343.db2.gz WVRUNFYJIHNFKD-PHDIDXHHSA-N 0 3 245.283 -1.834 40 0 endogenous,in-man BAABHN CN(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000004566611 346603907 /nfs/dbraw/zinc/60/39/07/346603907.db2.gz CUGDYSSBTWBKII-OOJXKGFFSA-N 0 3 209.242 -3.016 40 0 BAABHN CN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004566612 360473455 /nfs/dbraw/zinc/47/34/55/360473455.db2.gz CUGDYSSBTWBKII-LXGUWJNJSA-N 0 3 209.242 -3.016 40 0 BAABHN CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000004566613 346603904 /nfs/dbraw/zinc/60/39/04/346603904.db2.gz CUGDYSSBTWBKII-WCTZXXKLSA-N 0 3 209.242 -3.016 40 0 BAABHN CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CO)C(N)=O ZINC000004764175 346607540 /nfs/dbraw/zinc/60/75/40/346607540.db2.gz FOOUZXADKLFCKC-VQVTYTSYSA-N 0 3 217.269 -1.678 40 0 BAABHN CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CO)C(N)=O ZINC000004764181 346607160 /nfs/dbraw/zinc/60/71/60/346607160.db2.gz FOOUZXADKLFCKC-DSYKOEDSSA-N 0 3 217.269 -1.678 40 0 BAABHN NCC(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000004879758 181353673 /nfs/dbraw/zinc/35/36/73/181353673.db2.gz AULACEUJTNTLSY-LURJTMIESA-N 0 3 211.225 -2.119 40 0 BAABHN NCC(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O ZINC000004879758 181353671 /nfs/dbraw/zinc/35/36/71/181353671.db2.gz AULACEUJTNTLSY-LURJTMIESA-N 0 3 211.225 -2.119 40 0 BAABHN Nc1ccn([C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)n1 ZINC000005551931 346623449 /nfs/dbraw/zinc/62/34/49/346623449.db2.gz LDQAHTVPOZCQNH-HAFWLYHUSA-N 0 3 226.236 -1.567 40 0 BAABHN Nc1ccn([C@H]2C[C@H](N)[C@H](CO)O2)c(=O)n1 ZINC000005551934 342765889 /nfs/dbraw/zinc/76/58/89/342765889.db2.gz LDQAHTVPOZCQNH-VMHSAVOQSA-N 0 3 226.236 -1.567 40 0 BAABHN Nc1ccn([C@H]2C[C@@H](N)[C@H](CO)O2)c(=O)n1 ZINC000005551938 342765939 /nfs/dbraw/zinc/76/59/39/342765939.db2.gz LDQAHTVPOZCQNH-GKROBHDKSA-N 0 3 226.236 -1.567 40 0 BAABHN C[C@@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577164 342800656 /nfs/dbraw/zinc/80/06/56/342800656.db2.gz SITWEMZOJNKJCH-RITPCOANSA-N 0 3 245.283 -1.834 40 0 endogenous,in-man BAABHN C[C@@H](N)C(=O)NCCNC(=O)[C@@H](C)N ZINC000008655600 346678650 /nfs/dbraw/zinc/67/86/50/346678650.db2.gz QBXMDFSILOGUPI-PHDIDXHHSA-N 0 3 202.258 -2.087 40 0 BAABHN O=C(NCCO)C1CCN(CCO)CC1 ZINC000015781962 182191070 /nfs/dbraw/zinc/19/10/70/182191070.db2.gz QTWPWARCOQLMKC-UHFFFAOYSA-N 0 3 216.281 -1.201 40 0 BAABHN OCCOCCN(CCO)CCOCCO ZINC000016136348 183081993 /nfs/dbraw/zinc/08/19/93/183081993.db2.gz RGPTZQZNZLQFSU-UHFFFAOYSA-N 0 3 237.296 -1.702 40 0 BAABHN CN(CCOCCO)CCOCCO ZINC000016188555 342907940 /nfs/dbraw/zinc/90/79/40/342907940.db2.gz NCZFAYAZKANRGN-UHFFFAOYSA-N 0 3 207.270 -1.064 40 0 BAABHN NCC(=O)N[C@H](Cc1cnc[nH]1)C(N)=O ZINC000016921152 181203991 /nfs/dbraw/zinc/20/39/91/181203991.db2.gz AULACEUJTNTLSY-ZCFIWIBFSA-N 0 3 211.225 -1.069 40 0 BAABHN NCC(=O)N[C@H](Cc1c[nH]cn1)C(N)=O ZINC000016921152 181203990 /nfs/dbraw/zinc/20/39/90/181203990.db2.gz AULACEUJTNTLSY-ZCFIWIBFSA-N 0 3 211.225 -1.069 40 0 BAABHN Cc1cn([C@H]2C[C@@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187169 179559582 /nfs/dbraw/zinc/55/95/82/179559582.db2.gz ADVCGXWUUOVPPB-BWZBUEFSSA-N 0 3 241.247 -1.548 40 0 world BAABHN CNCC(=O)NCCN1CCOCC1 ZINC000019437272 173328574 /nfs/dbraw/zinc/32/85/74/173328574.db2.gz QZDZZRPPVIUHTN-UHFFFAOYSA-N 0 3 201.270 -1.346 40 0 BAABHN NCC(=O)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000019677001 181350213 /nfs/dbraw/zinc/35/02/13/181350213.db2.gz AJJGDXLCNHTTFV-VIFPVBQESA-N 0 3 241.291 -1.205 40 0 BAABHN NCC(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000019677002 181350899 /nfs/dbraw/zinc/35/08/99/181350899.db2.gz AJJGDXLCNHTTFV-SECBINFHSA-N 0 3 241.291 -1.205 40 0 BAABHN CS(=O)(=O)N1CCN(C(=O)CN)CC1 ZINC000019677068 385296863 /nfs/dbraw/zinc/29/68/63/385296863.db2.gz ZYMKRJLYBSKGPE-UHFFFAOYSA-N 0 3 221.282 -1.951 40 0 BAABHN C[C@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000019677177 176747031 /nfs/dbraw/zinc/74/70/31/176747031.db2.gz GSEWFCMFGVAYBR-ZETCQYMHSA-N 0 3 235.309 -1.563 40 0 BAABHN CNC(=O)CN1CCN(C(=O)CN)CC1 ZINC000019687556 173275116 /nfs/dbraw/zinc/27/51/16/173275116.db2.gz UEKRNYJDJYESFT-UHFFFAOYSA-N 0 3 214.269 -2.165 40 0 BAABHN N=C(C(CCO)CCO)C(CO)(CO)CO ZINC000022116242 342674073 /nfs/dbraw/zinc/67/40/73/342674073.db2.gz OFDYORSAFNFAGK-UHFFFAOYSA-N 0 3 235.280 -1.650 40 0 BAABHN COC(CNC(=O)CN1CCNCC1)OC ZINC000023292058 350205100 /nfs/dbraw/zinc/20/51/00/350205100.db2.gz ZBAXJVHHTAOOCT-UHFFFAOYSA-N 0 3 231.296 -1.373 40 0 BAABHN Cn1nc(N2CCNCC2)c(=O)n(C)c1=O ZINC000026510086 132333737 /nfs/dbraw/zinc/33/37/37/132333737.db2.gz LAKIDVHOOQMBLM-UHFFFAOYSA-N 0 3 225.252 -2.111 40 0 BAABHN COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N ZINC000028631557 386786980 /nfs/dbraw/zinc/78/69/80/386786980.db2.gz KNBQDLQVANYHFJ-QYNIQEEDSA-N 0 3 245.279 -1.484 40 0 BAABHN COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N ZINC000028631561 386787167 /nfs/dbraw/zinc/78/71/67/386787167.db2.gz KNBQDLQVANYHFJ-VQVTYTSYSA-N 0 3 245.279 -1.484 40 0 BAABHN COC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N ZINC000035395435 398093723 /nfs/dbraw/zinc/09/37/23/398093723.db2.gz KNBQDLQVANYHFJ-XVMARJQXSA-N 0 3 245.279 -1.484 40 0 BAABHN CNCC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037497005 173325994 /nfs/dbraw/zinc/32/59/94/173325994.db2.gz RNWIWEJGDRKHHV-UHFFFAOYSA-N 0 3 235.309 -1.690 40 0 BAABHN C[C@@H](N)C(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000037802569 342954528 /nfs/dbraw/zinc/95/45/28/342954528.db2.gz GSEWFCMFGVAYBR-SSDOTTSWSA-N 0 3 235.309 -1.563 40 0 BAABHN COC(=O)CN1CCN(C(=O)CN)CC1 ZINC000037825896 342986382 /nfs/dbraw/zinc/98/63/82/342986382.db2.gz PNMADTHVLNEIFU-UHFFFAOYSA-N 0 3 215.253 -1.738 40 0 BAABHN CCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000038792211 170169751 /nfs/dbraw/zinc/16/97/51/170169751.db2.gz CBPKXFJDLCLUHE-PVFLNQBWSA-N 0 3 207.226 -2.604 40 0 BAABHN COC(=O)[C@H](N)CC[C@H](N)C(=O)OC ZINC000039293912 349309324 /nfs/dbraw/zinc/30/93/24/349309324.db2.gz AWPDHQWTELERJT-OLQVQODUSA-N 0 3 204.226 -1.233 40 0 BAABHN COCCN1CCN(C(=O)CN)CC1 ZINC000049812296 174308536 /nfs/dbraw/zinc/30/85/36/174308536.db2.gz UYFJXJKURBOIJS-UHFFFAOYSA-N 0 3 201.270 -1.264 40 0 BAABHN COCCNC(=O)Cn1cc(CN)nn1 ZINC000050224790 344740330 /nfs/dbraw/zinc/74/03/30/344740330.db2.gz GGWYASLEPXSPRN-UHFFFAOYSA-N 0 3 213.241 -1.501 40 0 BAABHN COCCCNC(=O)Cn1cc(CN)nn1 ZINC000050224791 343782744 /nfs/dbraw/zinc/78/27/44/343782744.db2.gz BYYYAAINFPRTIV-UHFFFAOYSA-N 0 3 227.268 -1.111 40 0 BAABHN C[C@H](N)C(=O)[C@@H](c1cnc[nH]1)[C@H]([NH3+])C(=O)[O-] ZINC000071614016 359080791 /nfs/dbraw/zinc/08/07/91/359080791.db2.gz IUMDMUUFPQAZJY-QTSITTDLSA-N 0 3 226.236 -1.179 40 0 BAABHN C[C@H](N)C(=O)[C@@H](c1c[nH]cn1)[C@H]([NH3+])C(=O)[O-] ZINC000071614016 359080789 /nfs/dbraw/zinc/08/07/89/359080789.db2.gz IUMDMUUFPQAZJY-QTSITTDLSA-N 0 3 226.236 -1.179 40 0 BAABHN C[C@H](N)C(=O)[C@H](c1cnc[nH]1)[C@H]([NH3+])C(=O)[O-] ZINC000071614022 368381577 /nfs/dbraw/zinc/38/15/77/368381577.db2.gz IUMDMUUFPQAZJY-JHYUDYDFSA-N 0 3 226.236 -1.179 40 0 BAABHN C[C@H](N)C(=O)[C@H](c1c[nH]cn1)[C@H]([NH3+])C(=O)[O-] ZINC000071614022 368381570 /nfs/dbraw/zinc/38/15/70/368381570.db2.gz IUMDMUUFPQAZJY-JHYUDYDFSA-N 0 3 226.236 -1.179 40 0 BAABHN COCC(=O)NC[C@H]1OC[C@@H](N(C)C)[C@@H]1O ZINC000077264099 174051324 /nfs/dbraw/zinc/05/13/24/174051324.db2.gz RQNMRIFPUZHXQL-MRTMQBJTSA-N 0 3 232.280 -1.561 40 0 biogenic,in-vitro BAABHN COCC(=O)NC[C@H]1OC[C@@H](NC(C)C)[C@@H]1O ZINC000077264106 174051061 /nfs/dbraw/zinc/05/10/61/174051061.db2.gz PKZISZBTDCDQRN-KKZNHRDASA-N 0 3 246.307 -1.125 40 0 biogenic,in-vitro BAABHN CN(C)[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O ZINC000077264478 387451969 /nfs/dbraw/zinc/45/19/69/387451969.db2.gz JNTOIMQEQLRDOA-PRJMDXOYSA-N 0 3 238.309 -1.775 40 0 biogenic,in-vitro BAABHN N[C@@H]1CO[C@H](CNC(=O)N2CCOCC2)[C@H]1O ZINC000077264946 387450375 /nfs/dbraw/zinc/45/03/75/387450375.db2.gz CGADBKNPQUQOIP-HLTSFMKQSA-N 0 3 245.279 -1.885 40 0 biogenic,in-vitro BAABHN COC(=O)[C@H]1CN(C(=O)CN)CCN1C(C)=O ZINC000079418600 173820421 /nfs/dbraw/zinc/82/04/21/173820421.db2.gz WKYOZBYRJLCOQJ-MRVPVSSYSA-N 0 3 243.263 -1.823 40 0 BAABHN COC(=O)[C@@H]1CN(C(=O)CN)CCN1C(C)=O ZINC000079418604 384143095 /nfs/dbraw/zinc/14/30/95/384143095.db2.gz WKYOZBYRJLCOQJ-QMMMGPOBSA-N 0 3 243.263 -1.823 40 0 BAABHN COCCCNC(=O)CN1CC(N)C1 ZINC000082595857 345910392 /nfs/dbraw/zinc/91/03/92/345910392.db2.gz YAKLTJGCFNLNKF-UHFFFAOYSA-N 0 3 201.270 -1.218 40 0 BAABHN NC1CN(CC(=O)NC[C@H]2CCCO2)C1 ZINC000083636243 345919586 /nfs/dbraw/zinc/91/95/86/345919586.db2.gz LXSZXFXIDBTHNC-SECBINFHSA-N 0 3 213.281 -1.076 40 0 BAABHN NC1CN(CC(=O)NC[C@@H]2CCCO2)C1 ZINC000083636245 345919372 /nfs/dbraw/zinc/91/93/72/345919372.db2.gz LXSZXFXIDBTHNC-VIFPVBQESA-N 0 3 213.281 -1.076 40 0 BAABHN Cn1cc(S(=O)(=O)NC2CNC2)cn1 ZINC000085256277 345929252 /nfs/dbraw/zinc/92/92/52/345929252.db2.gz CXXHJXVOAVRMKI-UHFFFAOYSA-N 0 3 216.266 -1.330 40 0 BAABHN Cn1cnc(S(=O)(=O)NC2CNC2)c1 ZINC000085256422 345929369 /nfs/dbraw/zinc/92/93/69/345929369.db2.gz 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