smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000001550969 342702870 /nfs/dbraw/zinc/70/28/70/342702870.db2.gz UQRORFVVSGFNRO-JXUBOQSCSA-N 0 3 219.281 -1.454 10 0 BAAEHN CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO ZINC000001553078 352632288 /nfs/dbraw/zinc/63/22/88/352632288.db2.gz UQRORFVVSGFNRO-IMSYWVGJSA-N 0 3 219.281 -1.454 10 0 BAAEHN NCC(=O)NCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000001584078 574411281 /nfs/dbraw/zinc/41/12/81/574411281.db2.gz YOYBPHLYMUAKGZ-ZCFIWIBFSA-N 0 3 203.242 -1.357 10 0 endogenous,in-vitro BAAEHN NCC(=O)N1CCN(C(=O)CN)CC1 ZINC000001603732 181350963 /nfs/dbraw/zinc/35/09/63/181350963.db2.gz FIVWKGFKHVOVCC-UHFFFAOYSA-N 0 3 200.242 -2.425 10 0 BAAEHN N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001888932 181378500 /nfs/dbraw/zinc/37/85/00/181378500.db2.gz YSZNURNVYFUEHC-BQBZGAKWSA-N 0 3 233.268 -1.996 10 0 endogenous,investigational BAAEHN NCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000002046255 574411811 /nfs/dbraw/zinc/41/18/11/574411811.db2.gz YOYBPHLYMUAKGZ-LURJTMIESA-N 0 3 203.242 -1.357 10 0 endogenous,in-vitro BAAEHN Cc1cn([C@@H]2C[C@H](N)[C@H](CO)O2)c(=O)[nH]c1=O ZINC000002130970 534501848 /nfs/dbraw/zinc/50/18/48/534501848.db2.gz ADVCGXWUUOVPPB-FXQIFTODSA-N 0 3 241.247 -1.548 10 0 world BAAEHN CCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO ZINC000002387141 342777190 /nfs/dbraw/zinc/77/71/90/342777190.db2.gz UQRORFVVSGFNRO-XKNYDFJKSA-N 0 3 219.281 -1.454 10 0 BAAEHN C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000002392314 175995713 /nfs/dbraw/zinc/99/57/13/175995713.db2.gz ZOKVLMBYDSIDKG-CSMHCCOUSA-N 0 3 247.295 -1.607 10 0 endogenous,in-vitro BAAEHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O ZINC000002560921 342724165 /nfs/dbraw/zinc/72/41/65/342724165.db2.gz URVBDBIOOXPLAW-ZLUOBGJFSA-N 0 3 230.268 -2.172 10 0 BAAEHN CCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000002562349 388344773 /nfs/dbraw/zinc/34/47/73/388344773.db2.gz UQRORFVVSGFNRO-JLIMGVALSA-N 0 3 219.281 -1.454 10 0 BAAEHN C[C@H](N)C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000003204007 176750607 /nfs/dbraw/zinc/75/06/07/176750607.db2.gz VUEDSARGIZJRJU-WDSKDSINSA-N 0 3 203.242 -1.358 10 0 BAAEHN NCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003833809 181353430 /nfs/dbraw/zinc/35/34/30/181353430.db2.gz AVDOUEOFSCXBTB-RHROMQPHSA-N 0 3 236.224 -4.139 10 0 BAAEHN CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000003957104 168835935 /nfs/dbraw/zinc/83/59/35/168835935.db2.gz UQRORFVVSGFNRO-AXTSPUMRSA-N 0 3 219.281 -1.454 10 0 in-vitro BAAEHN C[C@H](N)C(=O)N1CCN2C(=O)CNC(=O)[C@@H]2C1 ZINC000004270931 368085914 /nfs/dbraw/zinc/08/59/14/368085914.db2.gz KUCKFZRMDRWFMB-BQBZGAKWSA-N 0 3 240.263 -2.497 10 0 BAAEHN NC(=[NH2+])NCCC[C@@H](N)C(=O)NCC(=O)[O-] ZINC000004533966 181189517 /nfs/dbraw/zinc/18/95/17/181189517.db2.gz XUUXCWCKKCZEAW-RXMQYKEDSA-N 0 3 231.256 -2.222 10 0 endogenous,in-man BAAEHN NC(=[NH2+])NCCC[C@@H](N)C(=O)NCCC(=O)[O-] ZINC000004533985 181189396 /nfs/dbraw/zinc/18/93/96/181189396.db2.gz QJVDPCGTLGTIKJ-ZCFIWIBFSA-N 0 3 245.283 -1.832 10 0 BAAEHN CC[C@H](C)[C@@H](N)C(=O)NCC(=O)NCC(N)=O ZINC000004761061 171371765 /nfs/dbraw/zinc/37/17/65/171371765.db2.gz YZPAXCBXCWSIKI-IMTBSYHQSA-N 0 3 244.295 -1.923 10 0 BAAEHN Nc1ccc([C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000005933433 560203813 /nfs/dbraw/zinc/20/38/13/560203813.db2.gz SQENVZNKXLCDLF-YTWAJWBKSA-N 0 3 224.260 -1.004 10 0 in-vitro BAAEHN N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000006091553 342773579 /nfs/dbraw/zinc/77/35/79/342773579.db2.gz NDGYFDPAEFUDKS-SHYZEUOFSA-N 0 3 227.220 -1.856 10 0 BAAEHN NCC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577156 181189092 /nfs/dbraw/zinc/18/90/92/181189092.db2.gz JLXVRFDTDUGQEE-RXMQYKEDSA-N 0 3 231.256 -2.222 10 0 endogenous,in-man BAAEHN C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577165 574412938 /nfs/dbraw/zinc/41/29/38/574412938.db2.gz SITWEMZOJNKJCH-NTSWFWBYSA-N 0 3 245.283 -1.834 10 0 endogenous,in-vitro BAAEHN C[C@@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000008577166 574412928 /nfs/dbraw/zinc/41/29/28/574412928.db2.gz SITWEMZOJNKJCH-PHDIDXHHSA-N 0 3 245.283 -1.834 10 0 endogenous,in-vitro BAAEHN CCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO ZINC000008627075 491087231 /nfs/dbraw/zinc/08/72/31/491087231.db2.gz UQRORFVVSGFNRO-QEYWKRMJSA-N 0 3 219.281 -1.454 10 0 BAAEHN CC(=O)N1CCN(S(=O)(=O)CCN)CC1 ZINC000011584573 187647488 /nfs/dbraw/zinc/64/74/88/187647488.db2.gz BKNGQGHUEBVXRP-UHFFFAOYSA-N 0 3 235.309 -1.561 10 0 BAAEHN CN1C[C@@H](O)C2=CC(=NNC(=N)N)C(=O)C=C21 ZINC000011677933 344546565 /nfs/dbraw/zinc/54/65/65/344546565.db2.gz BMIKYGSCMZGMHZ-JHFYRWCBSA-N 0 3 235.247 -1.475 10 0 in-man BAAEHN CCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011681339 384293202 /nfs/dbraw/zinc/29/32/02/384293202.db2.gz UQRORFVVSGFNRO-QCLAVDOMSA-N 0 3 219.281 -1.454 10 0 in-vitro BAAEHN CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO ZINC000011681341 386992004 /nfs/dbraw/zinc/99/20/04/386992004.db2.gz UQRORFVVSGFNRO-AATLWQCWSA-N 0 3 219.281 -1.454 10 0 in-vitro BAAEHN CN(C(=O)CCN)[C@@H]1CCS(=O)(=O)C1 ZINC000011755152 172304725 /nfs/dbraw/zinc/30/47/25/172304725.db2.gz RPKFOLSIESIXKN-SSDOTTSWSA-N 0 3 220.294 -1.019 10 0 BAAEHN CN(C(=O)CCN)[C@H]1CCS(=O)(=O)C1 ZINC000011755153 172304030 /nfs/dbraw/zinc/30/40/30/172304030.db2.gz RPKFOLSIESIXKN-ZETCQYMHSA-N 0 3 220.294 -1.019 10 0 BAAEHN NCC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000011957028 181354358 /nfs/dbraw/zinc/35/43/58/181354358.db2.gz CYJOHVGVSWHAAE-UHFFFAOYSA-N 0 3 243.288 -1.091 10 0 BAAEHN NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1 ZINC000013541500 181234618 /nfs/dbraw/zinc/23/46/18/181234618.db2.gz BXNPPNGZGCSIBK-LURJTMIESA-N 0 3 211.225 -2.119 10 0 BAAEHN C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(N)=O ZINC000013541522 362615466 /nfs/dbraw/zinc/61/54/66/362615466.db2.gz SPGHWWLUYDIFQO-JKUQZMGJSA-N 0 3 201.226 -2.301 10 0 BAAEHN NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000013542740 560219409 /nfs/dbraw/zinc/21/94/09/560219409.db2.gz DJYTWLADTBMTBF-XVFCMESISA-N 0 3 243.219 -2.886 10 0 in-vitro BAAEHN N[C@@H]1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000013542804 388159959 /nfs/dbraw/zinc/15/99/59/388159959.db2.gz OEQZLGCDEQVNGR-OZRXBMAMSA-N 0 3 247.251 -2.875 10 0 BAAEHN CCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000013545227 384364554 /nfs/dbraw/zinc/36/45/54/384364554.db2.gz UQRORFVVSGFNRO-ZYUZMQFOSA-N 0 3 219.281 -1.454 10 0 BAAEHN CCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000013545267 169210367 /nfs/dbraw/zinc/21/03/67/169210367.db2.gz DUKKBXHYYSHSAI-FNCVBFRFSA-N 0 3 205.254 -1.844 10 0 BAAEHN CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O ZINC000013547934 355854943 /nfs/dbraw/zinc/85/49/43/355854943.db2.gz IHKWXDCSAKJQKM-SRQGCSHVSA-N 0 3 230.264 -2.338 10 0 in-vitro BAAEHN NCC(=O)N1CCCN(C(=O)CN)CC1 ZINC000013744771 181348334 /nfs/dbraw/zinc/34/83/34/181348334.db2.gz BEKYRSXGOFLCKM-UHFFFAOYSA-N 0 3 214.269 -2.035 10 0 BAAEHN CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000014917027 169014719 /nfs/dbraw/zinc/01/47/19/169014719.db2.gz ZSNFEMNRWFDMNU-IGORNWKESA-N 0 3 219.281 -1.408 10 0 BAAEHN CCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000014967766 384540286 /nfs/dbraw/zinc/54/02/86/384540286.db2.gz WUPMYSMCQJMDRE-SYHAXYEDSA-N 0 3 205.254 -1.798 10 0 BAAEHN CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000014967770 169015021 /nfs/dbraw/zinc/01/50/21/169015021.db2.gz ZSNFEMNRWFDMNU-HOTMZDKISA-N 0 3 219.281 -1.408 10 0 BAAEHN Cc1cn([C@@H]2C[C@@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187167 322817313 /nfs/dbraw/zinc/81/73/13/322817313.db2.gz ADVCGXWUUOVPPB-PRJMDXOYSA-N 0 3 241.247 -1.548 10 0 world BAAEHN Cc1cn([C@@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000017187171 322817376 /nfs/dbraw/zinc/81/73/76/322817376.db2.gz ADVCGXWUUOVPPB-RNJXMRFFSA-N 0 3 241.247 -1.548 10 0 world BAAEHN CN1CCN(CC(=O)N2CCNCC2)CC1 ZINC000019426393 173077556 /nfs/dbraw/zinc/07/75/56/173077556.db2.gz PXRIGLBUILCOHB-UHFFFAOYSA-N 0 3 226.324 -1.334 10 0 BAAEHN CCCS(=O)(=O)N1CCN(C(=O)CN)CC1 ZINC000019677071 169331301 /nfs/dbraw/zinc/33/13/01/169331301.db2.gz FCRIDBGORQACCF-UHFFFAOYSA-N 0 3 249.336 -1.171 10 0 BAAEHN CN(C[C@@H](O)CN)[C@@H]1CCS(=O)(=O)C1 ZINC000019685126 172801275 /nfs/dbraw/zinc/80/12/75/172801275.db2.gz WXIDLAGSUSLSOQ-SFYZADRCSA-N 0 3 222.310 -1.575 10 0 BAAEHN CCCNC(=O)CN1CCN(C(=O)CN)CC1 ZINC000019687558 169222517 /nfs/dbraw/zinc/22/25/17/169222517.db2.gz OHGASDGZCICZJY-UHFFFAOYSA-N 0 3 242.323 -1.385 10 0 BAAEHN CC(C)[C@H](N)C(=O)N1CCN(CC(N)=O)CC1 ZINC000019687720 187370905 /nfs/dbraw/zinc/37/09/05/187370905.db2.gz YCPXYYAEGPZLEV-JTQLQIEISA-N 0 3 242.323 -1.401 10 0 BAAEHN NC(=O)CCN1CCN(CCC(N)=O)CC1 ZINC000019801722 181224753 /nfs/dbraw/zinc/22/47/53/181224753.db2.gz BKCPPONWAMLGGV-UHFFFAOYSA-N 0 3 228.296 -1.645 10 0 BAAEHN CN(C)C(=O)CNCCN1CCOCC1 ZINC000020053565 172370666 /nfs/dbraw/zinc/37/06/66/172370666.db2.gz GPNMLLBPFFRFBZ-UHFFFAOYSA-N 0 3 215.297 -1.004 10 0 BAAEHN NC(=O)NC(=O)CNCCN1CCOCC1 ZINC000020053570 181254466 /nfs/dbraw/zinc/25/44/66/181254466.db2.gz FTNBUKGOIXWSTF-UHFFFAOYSA-N 0 3 230.268 -1.897 10 0 BAAEHN CNC(=O)CNCCN1CCOCC1 ZINC000020053593 173276907 /nfs/dbraw/zinc/27/69/07/173276907.db2.gz RHLMWFKJVQPKLH-UHFFFAOYSA-N 0 3 201.270 -1.346 10 0 BAAEHN NC(=O)NC(=O)CNC[C@@H]1CCCO1 ZINC000020055553 181254633 /nfs/dbraw/zinc/25/46/33/181254633.db2.gz PKSIWZIVHDVTJR-LURJTMIESA-N 0 3 201.226 -1.050 10 0 BAAEHN NC(=O)NC(=O)CNC[C@H]1CCCO1 ZINC000020055554 181254444 /nfs/dbraw/zinc/25/44/44/181254444.db2.gz PKSIWZIVHDVTJR-ZCFIWIBFSA-N 0 3 201.226 -1.050 10 0 BAAEHN NC(=O)NC(=O)CN[C@@H]1CN2CCC1CC2 ZINC000020070706 181255468 /nfs/dbraw/zinc/25/54/68/181255468.db2.gz WOYPMOYODLBXIO-MRVPVSSYSA-N 0 3 226.280 -1.135 10 0 BAAEHN NC(=O)NC(=O)CN[C@H]1CN2CCC1CC2 ZINC000020070708 181255271 /nfs/dbraw/zinc/25/52/71/181255271.db2.gz WOYPMOYODLBXIO-QMMMGPOBSA-N 0 3 226.280 -1.135 10 0 BAAEHN NC(=O)CNS(=O)(=O)N1CCNCC1 ZINC000020247359 181235687 /nfs/dbraw/zinc/23/56/87/181235687.db2.gz WTAZQYONXOFQET-UHFFFAOYSA-N 0 3 222.270 -2.789 10 0 BAAEHN C[C@H](C(=O)NCC(N)=O)N1CCNCC1 ZINC000020521103 176570500 /nfs/dbraw/zinc/57/05/00/176570500.db2.gz QMTCSIUUHRJFKR-SSDOTTSWSA-N 0 3 214.269 -2.118 10 0 BAAEHN NC(=O)CNC(=O)CN1CCNCC1 ZINC000020521105 181234421 /nfs/dbraw/zinc/23/44/21/181234421.db2.gz YWKHPXBGPHMRRE-UHFFFAOYSA-N 0 3 200.242 -2.507 10 0 BAAEHN CCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO ZINC000022053713 384727648 /nfs/dbraw/zinc/72/76/48/384727648.db2.gz UQRORFVVSGFNRO-SGIHWFKDSA-N 0 3 219.281 -1.454 10 0 in-vitro BAAEHN N[C@@H](CO)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056515 343037575 /nfs/dbraw/zinc/03/75/75/343037575.db2.gz FEYWYYOAKJBZRF-IEMWZLDZSA-N 0 3 209.198 -3.894 10 0 in-vitro BAAEHN N[C@H](CO)[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056520 343892275 /nfs/dbraw/zinc/89/22/75/343892275.db2.gz FEYWYYOAKJBZRF-GLHUEIADSA-N 0 3 209.198 -3.894 10 0 in-vitro BAAEHN N[C@@H](CO)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056525 343037580 /nfs/dbraw/zinc/03/75/80/343037580.db2.gz FEYWYYOAKJBZRF-ASIBIWDJSA-N 0 3 209.198 -3.894 10 0 in-vitro BAAEHN N[C@H](CO)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000022056529 343037598 /nfs/dbraw/zinc/03/75/98/343037598.db2.gz FEYWYYOAKJBZRF-YXVPSNDASA-N 0 3 209.198 -3.894 10 0 in-vitro BAAEHN O[C@@H]1CN2C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1O ZINC000022057762 183249654 /nfs/dbraw/zinc/24/96/54/183249654.db2.gz KSWHMQGAWBUNLD-RDULZCEMSA-N 0 3 205.210 -3.511 10 0 in-vitro BAAEHN NCCS(=O)(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000022167407 181399875 /nfs/dbraw/zinc/39/98/75/181399875.db2.gz MYJYLJZOCPGSAE-SSDOTTSWSA-N 0 3 235.309 -1.528 10 0 BAAEHN C[C@@H]1CN(S(=O)(=O)CCN)CCO1 ZINC000022170890 176312791 /nfs/dbraw/zinc/31/27/91/176312791.db2.gz XXLMKSUVAAZIDM-SSDOTTSWSA-N 0 3 208.283 -1.004 10 0 BAAEHN C[C@H]1CN(S(=O)(=O)CCN)CCO1 ZINC000022170893 177272885 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