smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CNCCCO)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004744375 440926840 /nfs/dbraw/zinc/92/68/40/440926840.db2.gz LGQSLAAFDHGHFY-UHFFFAOYSA-N 0 1 338.363 1.373 50 10 EDCAMN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(C(C)(C)C)C2=O)c1 ZINC000009245111 441103092 /nfs/dbraw/zinc/10/30/92/441103092.db2.gz BLWZLZMXJXPXCT-LUAWRHEFSA-N 0 1 347.371 1.877 50 10 EDCAMN COc1c(CNCc2ccc(N3CCOCC3)cc2)c(C)nn1C ZINC000065535311 441454002 /nfs/dbraw/zinc/45/40/02/441454002.db2.gz CLLFKGVENGAIRT-UHFFFAOYSA-N 0 1 330.432 1.864 50 10 EDCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000100276470 278511262 /nfs/dbraw/zinc/51/12/62/278511262.db2.gz CYVIROVNENHHSM-LBPRGKRZSA-N 0 1 340.339 1.002 50 10 EDCAMN Cn1c2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000000191634 440805356 /nfs/dbraw/zinc/80/53/56/440805356.db2.gz ISHOHUZIJGPUFJ-GXDHUFHOSA-N 0 1 348.362 1.338 50 10 EDCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccc(F)c1 ZINC000002971256 440884648 /nfs/dbraw/zinc/88/46/48/440884648.db2.gz GWNRNGIXINPPGE-UHFFFAOYSA-N 0 1 327.315 1.983 50 10 EDCAMN CCCCN1C(=O)NC(=O)C(=CNc2ccc(NC(C)=O)cc2)C1=O ZINC000100783418 206255098 /nfs/dbraw/zinc/25/50/98/206255098.db2.gz OQUXPYCXJMSUOE-GXDHUFHOSA-N 0 1 344.371 1.819 50 10 EDCAMN COc1ccc(NC=C2C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000103844486 441186269 /nfs/dbraw/zinc/18/62/69/441186269.db2.gz KRFQNBVPPAIKLX-OZYJXZHSSA-N 0 1 345.355 1.248 50 10 EDCAMN COc1ccc(N2CCN(C(=O)c3cccc4nn[nH]c43)CC2)cc1 ZINC000189542333 534010984 /nfs/dbraw/zinc/01/09/84/534010984.db2.gz UHGDBQZPZPWNHY-UHFFFAOYSA-N 0 1 337.383 1.929 50 10 EDCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000000296835 275022357 /nfs/dbraw/zinc/02/23/57/275022357.db2.gz JLIPNSYRZZWYLQ-XYOKQWHBSA-N 0 1 340.360 1.929 50 10 EDCAMN CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005340965 440949068 /nfs/dbraw/zinc/94/90/68/440949068.db2.gz WXTXLVBZOLXPHN-MRXNPFEDSA-N 0 1 332.448 1.142 50 10 EDCAMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000005035054 440934900 /nfs/dbraw/zinc/93/49/00/440934900.db2.gz JUNFNNULXMKDRD-SDQBBNPISA-N 0 1 340.291 1.670 50 10 EDCAMN CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)cc1 ZINC000095939635 441954639 /nfs/dbraw/zinc/95/46/39/441954639.db2.gz WPORAGKPSMIWGQ-UHFFFAOYSA-N 0 1 348.380 1.755 50 10 EDCAMN CCCC[N@@H+](C)Cc1c(-c2ccccc2O)[n-]n(C(N)=S)c1=O ZINC000261492004 443160890 /nfs/dbraw/zinc/16/08/90/443160890.db2.gz PBOKSAPMYFGZJS-LBPRGKRZSA-N 0 1 334.445 1.530 50 10 EDCAMN CCCC[N@H+](C)Cc1c([O-])n(C(N)=S)nc1-c1ccccc1O ZINC000261492004 443160893 /nfs/dbraw/zinc/16/08/93/443160893.db2.gz PBOKSAPMYFGZJS-LBPRGKRZSA-N 0 1 334.445 1.530 50 10 EDCAMN CCCC[N@@H+](C)Cc1c([O-])n(C(N)=S)nc1-c1ccccc1O ZINC000261492004 443160897 /nfs/dbraw/zinc/16/08/97/443160897.db2.gz PBOKSAPMYFGZJS-LBPRGKRZSA-N 0 1 334.445 1.530 50 10 EDCAMN CCOCCCNC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000001899599 201521613 /nfs/dbraw/zinc/52/16/13/201521613.db2.gz ICLZPGFGEAPWTB-SDNWHVSQSA-N 0 1 331.372 1.165 50 10 EDCAMN [O-]c1ccc(-c2cnccn2)cc1C[NH2+]CCCN1CCOCC1 ZINC000012128502 710458670 /nfs/dbraw/zinc/45/86/70/710458670.db2.gz GBOROZSGYRUWGI-UHFFFAOYSA-N 0 1 328.416 1.661 50 10 EDCAMN [O-]c1ccc(-c2ncccn2)cc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000020916505 441266933 /nfs/dbraw/zinc/26/69/33/441266933.db2.gz PPYHVKOOIDPGDB-UHFFFAOYSA-N 0 1 348.410 1.961 50 10 EDCAMN CC(C)N1C(=O)NC(=O)C(=CNc2ccc3oc(=O)ccc3c2)C1=O ZINC000009060783 441102788 /nfs/dbraw/zinc/10/27/88/441102788.db2.gz JEFBTEIVOMKEJZ-WQLSENKSSA-N 0 1 341.323 1.576 50 10 EDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CC2)N2CCCC2)cc1 ZINC000005340974 440949692 /nfs/dbraw/zinc/94/96/92/440949692.db2.gz UBMYCEVEVUCXQB-QGZVFWFLSA-N 0 1 344.459 1.284 50 10 EDCAMN O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CNCCCn1ccnc1 ZINC000006188454 440984501 /nfs/dbraw/zinc/98/45/01/440984501.db2.gz RNTLWPQILRERMV-SDNWHVSQSA-N 0 1 345.403 1.158 50 10 EDCAMN CN1CC[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1C(=O)[O-] ZINC000240936880 443205257 /nfs/dbraw/zinc/20/52/57/443205257.db2.gz SFHCLFGFYWSVPS-HNNXBMFYSA-N 0 1 347.415 1.085 50 10 EDCAMN C[N@@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1C(=O)[O-] ZINC000240936880 443205258 /nfs/dbraw/zinc/20/52/58/443205258.db2.gz SFHCLFGFYWSVPS-HNNXBMFYSA-N 0 1 347.415 1.085 50 10 EDCAMN C[N@H+]1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C[C@H]1C(=O)[O-] ZINC000240936880 443205259 /nfs/dbraw/zinc/20/52/59/443205259.db2.gz SFHCLFGFYWSVPS-HNNXBMFYSA-N 0 1 347.415 1.085 50 10 EDCAMN Cc1cc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)no1 ZINC000009305380 280539892 /nfs/dbraw/zinc/53/98/92/280539892.db2.gz BPDOBSHNRZYZTI-RAXLEYEMSA-N 0 1 340.339 1.600 50 10 EDCAMN CCCCN1CCc2cc(/C=C3\C(=O)NC(=O)N(C)C3=O)ccc21 ZINC000002371576 440861911 /nfs/dbraw/zinc/86/19/11/440861911.db2.gz IBZSXHCGUHRCFF-SDNWHVSQSA-N 0 1 327.384 1.941 50 10 EDCAMN Cc1ccccc1N1C(=O)C(=CNC[C@H]2CCCO2)C(=O)NC1=S ZINC000005687298 440964619 /nfs/dbraw/zinc/96/46/19/440964619.db2.gz UHMOUURKNMAILV-YGYTWAPGSA-N 0 1 345.424 1.395 50 10 EDCAMN Cc1cccc(N2C(=O)C(=CNC[C@@H]3CCCO3)C(=O)NC2=S)c1 ZINC000005687264 440965327 /nfs/dbraw/zinc/96/53/27/440965327.db2.gz HJIQVVQRSWLPON-ODUNQGDFSA-N 0 1 345.424 1.395 50 10 EDCAMN O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CC1[N+](=O)[O-] ZINC000057176616 132198897 /nfs/dbraw/zinc/19/88/97/132198897.db2.gz COKCDDFRKDCDQJ-SWLSCSKDSA-N 0 1 337.351 1.068 50 10 EDCAMN C[C@@H]1CN(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)C[C@H](C)N1 ZINC000255331078 443094051 /nfs/dbraw/zinc/09/40/51/443094051.db2.gz DQBNZGJLRZXQMP-QVOOOWOGSA-N 0 1 329.444 1.745 50 10 EDCAMN Cc1cccc(N2C(=O)C(=CNC[C@H]3CCCO3)C(=O)NC2=S)c1 ZINC000005687265 440965742 /nfs/dbraw/zinc/96/57/42/440965742.db2.gz HJIQVVQRSWLPON-JFBXQDQPSA-N 0 1 345.424 1.395 50 10 EDCAMN CCCCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 ZINC000006051154 440978003 /nfs/dbraw/zinc/97/80/03/440978003.db2.gz XWUOJLBTUHCXEA-UHFFFAOYSA-N 0 1 331.328 1.305 50 10 EDCAMN Cc1ccc(NC=C2C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000100401218 219098211 /nfs/dbraw/zinc/09/82/11/219098211.db2.gz VZPOWFYXILELHY-CKXDQPNJSA-N 0 1 329.356 1.548 50 10 EDCAMN CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005340971 440949577 /nfs/dbraw/zinc/94/95/77/440949577.db2.gz XIXJJIZHBBETFT-QGZVFWFLSA-N 0 1 346.475 1.530 50 10 EDCAMN Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCCN3C)[nH]1 ZINC000073132691 216353818 /nfs/dbraw/zinc/35/38/18/216353818.db2.gz OUUSMFWRLWBDGT-UHFFFAOYSA-N 0 1 331.445 1.904 50 10 EDCAMN Cc1n[nH]c(SCC(=O)NCc2ccc3c(c2)CCCN3C)n1 ZINC000073132691 216353821 /nfs/dbraw/zinc/35/38/21/216353821.db2.gz OUUSMFWRLWBDGT-UHFFFAOYSA-N 0 1 331.445 1.904 50 10 EDCAMN Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000000503441 440827615 /nfs/dbraw/zinc/82/76/15/440827615.db2.gz SEDVDJJYSXHYLU-ZROIWOOFSA-N 0 1 327.315 1.826 50 10 EDCAMN O=C1NC(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000002981571 440886648 /nfs/dbraw/zinc/88/66/48/440886648.db2.gz YAJOOPMUZNDVGB-UHFFFAOYSA-N 0 1 326.268 1.975 50 10 EDCAMN CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(C)C1=O ZINC000006635840 441002447 /nfs/dbraw/zinc/00/24/47/441002447.db2.gz VMUVSQZZGKOPIM-MBFWDRTGSA-N 0 1 339.436 1.791 50 10 EDCAMN Cc1cccc(N2C(=O)C(=CNN3CCOCC3)C(=O)NC2=S)c1 ZINC000016977594 441234460 /nfs/dbraw/zinc/23/44/60/441234460.db2.gz XSBLBVFISOIEEE-JLHYYAGUSA-N 0 1 346.412 1.304 50 10 EDCAMN CN1CCN(C2=NC3=S=C(c4ccccc4)C(=O)N3C=C2)CC1 ZINC000334159197 258004392 /nfs/dbraw/zinc/00/43/92/258004392.db2.gz ZUQCPQSQFQNCKQ-UHFFFAOYSA-N 0 1 326.425 1.043 50 10 EDCAMN C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C[C@H](C)N1 ZINC000154095851 442321463 /nfs/dbraw/zinc/32/14/63/442321463.db2.gz DQBNZGJLRZXQMP-PIEANVHJSA-N 0 1 329.444 1.745 50 10 EDCAMN O=C1NC(=O)C(=Cc2cccn2Cc2cnc(Cl)s2)C(=O)N1 ZINC000001399339 440843759 /nfs/dbraw/zinc/84/37/59/440843759.db2.gz MEYJTSSJWFAIPU-UHFFFAOYSA-N 0 1 336.760 1.396 50 10 EDCAMN CCCCN1C(=O)NC(=O)C(=CNc2ccc(NC(C)=O)cc2)C1=O ZINC000006783086 441013963 /nfs/dbraw/zinc/01/39/63/441013963.db2.gz OQUXPYCXJMSUOE-UVTDQMKNSA-N 0 1 344.371 1.819 50 10 EDCAMN COCCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004117254 210123183 /nfs/dbraw/zinc/12/31/83/210123183.db2.gz BTOPSOQDDAFROP-OAHLLOKOSA-N 0 1 333.388 1.570 50 10 EDCAMN CNC(=O)CN1CCC[C@@H](N2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000072165828 216056326 /nfs/dbraw/zinc/05/63/26/216056326.db2.gz MTISRKJTQLGVNH-QGZVFWFLSA-N 0 1 346.475 1.028 50 10 EDCAMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000013552082 441161315 /nfs/dbraw/zinc/16/13/15/441161315.db2.gz NCWDBCZRFISZLH-UHFFFAOYSA-N 0 1 327.315 1.983 50 10 EDCAMN CCCCCCN1C(=O)NC(=O)C(=CNCCCn2ccnc2)C1=O ZINC000096101658 442029211 /nfs/dbraw/zinc/02/92/11/442029211.db2.gz IRQOYHBHDTVKMN-OWBHPGMISA-N 0 1 347.419 1.405 50 10 EDCAMN NC(=O)C1CCN(CC(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000051186807 214081543 /nfs/dbraw/zinc/08/15/43/214081543.db2.gz LXQUHSRKFYBZDJ-UHFFFAOYSA-N 0 1 344.459 1.100 50 10 EDCAMN Cc1ccc(O)c(CN2CCC(N3CCS(=O)(=O)CC3)CC2)c1 ZINC000191941130 442543677 /nfs/dbraw/zinc/54/36/77/442543677.db2.gz DOHCDLMMVFGYIP-UHFFFAOYSA-N 0 1 338.473 1.395 50 10 EDCAMN O=C([O-])[C@H]1C[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCO1 ZINC000534672961 448465572 /nfs/dbraw/zinc/46/55/72/448465572.db2.gz KIZMPLBVIPSOTK-MRXNPFEDSA-N 0 1 334.372 1.170 50 10 EDCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000100276468 278511213 /nfs/dbraw/zinc/51/12/13/278511213.db2.gz CYVIROVNENHHSM-GFCCVEGCSA-N 0 1 340.339 1.002 50 10 EDCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNCc1ccccn1 ZINC000005626443 440961419 /nfs/dbraw/zinc/96/14/19/440961419.db2.gz PNVSPGMAEAKWJL-SDNWHVSQSA-N 0 1 338.392 1.503 50 10 EDCAMN CCN(CC)c1ccc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)cc1 ZINC000019873804 212078634 /nfs/dbraw/zinc/07/86/34/212078634.db2.gz YIPHBIMDCRKNQH-UVTDQMKNSA-N 0 1 325.376 1.852 50 10 EDCAMN COc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)c(OC)c1 ZINC000012381448 211361385 /nfs/dbraw/zinc/36/13/85/211361385.db2.gz CJKYNSZRILSZMR-WQLSENKSSA-N 0 1 332.356 1.964 50 10 EDCAMN Cc1ccccc1N1C(=O)C(=CNC[C@@H]2CCCO2)C(=O)NC1=S ZINC000005687297 440965528 /nfs/dbraw/zinc/96/55/28/440965528.db2.gz UHMOUURKNMAILV-IXJPEXDMSA-N 0 1 345.424 1.395 50 10 EDCAMN Cc1ccccc1N1C(=O)C(=CNC[C@@H]2CCCO2)C(=O)NC1=S ZINC000103844061 441186678 /nfs/dbraw/zinc/18/66/78/441186678.db2.gz UHMOUURKNMAILV-CVCOIXHCSA-N 0 1 345.424 1.395 50 10 EDCAMN NC(=O)COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000015009168 441193255 /nfs/dbraw/zinc/19/32/55/441193255.db2.gz JXJOZZMFSOASLO-XNTDXEJSSA-N 0 1 337.335 1.012 50 10 EDCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=CNCc1ccco1 ZINC000002769030 440875423 /nfs/dbraw/zinc/87/54/23/440875423.db2.gz RRVOPAHSJBXQOG-UVTDQMKNSA-N 0 1 325.324 1.532 50 10 EDCAMN CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000003157621 440890191 /nfs/dbraw/zinc/89/01/91/440890191.db2.gz ROZYDTCJKYUKSI-UHFFFAOYSA-N 0 1 339.145 1.597 50 10 EDCAMN O=C([O-])[C@@H]1C[N@H+](C2CCN(c3ccc4c(c3)OCO4)CC2)CCO1 ZINC000534672960 448465943 /nfs/dbraw/zinc/46/59/43/448465943.db2.gz KIZMPLBVIPSOTK-INIZCTEOSA-N 0 1 334.372 1.170 50 10 EDCAMN NC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000000555815 440830628 /nfs/dbraw/zinc/83/06/28/440830628.db2.gz JXJOZZMFSOASLO-GDNBJRDFSA-N 0 1 337.335 1.012 50 10 EDCAMN O=C(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1cccs1 ZINC000004907083 210318897 /nfs/dbraw/zinc/31/88/97/210318897.db2.gz CMKJMDPZPGZTDA-UHFFFAOYSA-N 0 1 342.332 1.717 50 10 EDCAMN O=C1NC(=O)C(=CNc2ccc3nc4ccccc4nc3c2)C(=O)N1 ZINC000015412101 441202541 /nfs/dbraw/zinc/20/25/41/441202541.db2.gz CUZPPWIIYVOTTE-UHFFFAOYSA-N 0 1 333.307 1.445 50 10 EDCAMN COCCOC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004117253 210123488 /nfs/dbraw/zinc/12/34/88/210123488.db2.gz BTOPSOQDDAFROP-HNNXBMFYSA-N 0 1 333.388 1.570 50 10 EDCAMN CN1C(=O)NC(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O ZINC000005061819 210380452 /nfs/dbraw/zinc/38/04/52/210380452.db2.gz AOLLMUCGNRVSFP-LCYFTJDESA-N 0 1 340.295 1.477 50 10 EDCAMN 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