smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccccc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C ZINC000009422354 204311038 /nfs/dbraw/zinc/31/10/38/204311038.db2.gz KKRKZDNMRZXSOF-LERPTODRSA-N 0 1 391.449 1.564 50 10 GDCAMN CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000001198861 530531389 /nfs/dbraw/zinc/53/13/89/530531389.db2.gz BAXNKGVYKNYGJE-UHFFFAOYSA-N 0 1 397.181 1.140 50 10 GDCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNc1cccc2nonc21 ZINC000009340685 204308475 /nfs/dbraw/zinc/30/84/75/204308475.db2.gz CWSCPFOHBSPULU-ACCUITESSA-N 0 1 377.360 1.840 50 10 GDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC[C@H]2CCCO2)N2CCCC2)cc1 ZINC000005340861 570557471 /nfs/dbraw/zinc/55/74/71/570557471.db2.gz GUHZIZSQHSWULI-RTBURBONSA-N 0 1 388.512 1.301 50 10 GDCAMN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)c(NC(=O)C3CC3)c2)cn1C ZINC000040154788 205059451 /nfs/dbraw/zinc/05/94/51/205059451.db2.gz JTESBFHSWMIZTD-UHFFFAOYSA-N 0 1 392.437 1.240 50 10 GDCAMN CC(C)CN1CCO[C@H](CNC(=O)CN2CCOc3cc(N(C)C)ccc32)C1 ZINC000095405726 535117214 /nfs/dbraw/zinc/11/72/14/535117214.db2.gz MPTDGQHJIVJYIU-GOSISDBHSA-N 0 1 390.528 1.424 50 10 GDCAMN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000000666821 570215368 /nfs/dbraw/zinc/21/53/68/570215368.db2.gz ZEIGMPJYHXFANB-GDNBJRDFSA-N 0 1 382.372 1.952 50 10 GDCAMN CCc1cc2c(C)cc(=O)oc2c(CN2CCN(S(C)(=O)=O)CC2)c1O ZINC000012880443 570282444 /nfs/dbraw/zinc/28/24/44/570282444.db2.gz OFCSFTADIARABH-UHFFFAOYSA-N 0 1 380.466 1.447 50 10 GDCAMN Cc1ccc(S(=O)(=O)NCC[N-][N+](=O)C(C)(C)[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000253395074 531092184 /nfs/dbraw/zinc/09/21/84/531092184.db2.gz XQPDQCJTUFOTTC-UHFFFAOYSA-N 0 1 376.371 1.048 50 10 GDCAMN CC[NH+](CC)CCCNC=C1C(=O)[N-]C(=S)N(Cc2ccc(F)cc2)C1=O ZINC000001865211 570437785 /nfs/dbraw/zinc/43/77/85/570437785.db2.gz OFJPDGVWWZWIMS-FOWTUZBSSA-N 0 1 392.500 1.774 50 10 GDCAMN Cc1cccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=O)NC2=O)c1 ZINC000001116044 570931378 /nfs/dbraw/zinc/93/13/78/570931378.db2.gz JQGFSGKVNDPOHP-UHFFFAOYSA-N 0 1 379.372 1.762 50 10 GDCAMN CN(C)CCCNc1cc(NCCO)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664701 204190642 /nfs/dbraw/zinc/19/06/42/204190642.db2.gz FNOPUZKYHNGJFL-UHFFFAOYSA-N 0 1 382.464 1.812 50 10 GDCAMN COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)c1C ZINC000001181051 570791336 /nfs/dbraw/zinc/79/13/36/570791336.db2.gz NOIJCWINKNCHTF-UHFFFAOYSA-N 0 1 381.388 1.939 50 10 GDCAMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC(=O)c1ccc(C)cc1 ZINC000001178804 570790465 /nfs/dbraw/zinc/79/04/65/570790465.db2.gz WGVPLKXZGBSGKK-UHFFFAOYSA-N 0 1 380.356 1.972 50 10 GDCAMN COc1ccc(C(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 ZINC000001175949 570790504 /nfs/dbraw/zinc/79/05/04/570790504.db2.gz JFQWMCNEHVCUFW-UHFFFAOYSA-N 0 1 396.355 1.672 50 10 GDCAMN CCOc1ccc(N2C(=O)C(=CNN3CCOCC3)C(=O)NC2=S)cc1 ZINC000017015714 136202145 /nfs/dbraw/zinc/20/21/45/136202145.db2.gz HEAKQJHYBHDIHM-SDNWHVSQSA-N 0 1 376.438 1.394 50 10 GDCAMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCCCn1ccnc1 ZINC000019997478 570234598 /nfs/dbraw/zinc/23/45/98/570234598.db2.gz VARVTQGGKZRELY-GXDHUFHOSA-N 0 1 389.868 1.848 50 10 GDCAMN COCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000009135525 203840253 /nfs/dbraw/zinc/84/02/53/203840253.db2.gz WQPHTISKHVRMMX-IBGZPJMESA-N 0 1 388.512 1.085 50 10 GDCAMN CC1=NN(c2nn[nH]n2)C(=O)C1=Cc1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000012406195 570653544 /nfs/dbraw/zinc/65/35/44/570653544.db2.gz VSYUXSIYJZANAE-AUWJEWJLSA-N 0 1 376.332 1.936 50 10 GDCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OC(C)C ZINC000002970206 530533819 /nfs/dbraw/zinc/53/38/19/530533819.db2.gz YAIVBSZHJCEUKM-UHFFFAOYSA-N 0 1 383.198 1.994 50 10 GDCAMN NC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000004739846 204071738 /nfs/dbraw/zinc/07/17/38/204071738.db2.gz SGLBZJGNYGVPPY-DHDCSXOGSA-N 0 1 380.404 1.531 50 10 GDCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005626272 204142479 /nfs/dbraw/zinc/14/24/79/204142479.db2.gz LTHCAEARZLQSMK-ZROIWOOFSA-N 0 1 399.403 1.976 50 10 GDCAMN COCCCN1C(=O)NC(=O)C(=CNc2cccc(-c3ccc(CO)o3)c2)C1=O ZINC000009305292 204306384 /nfs/dbraw/zinc/30/63/84/204306384.db2.gz NTDOMQMIJDCZFR-LFIBNONCSA-N 0 1 399.403 1.850 50 10 GDCAMN COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000002977764 570321535 /nfs/dbraw/zinc/32/15/35/570321535.db2.gz WIFGHZAYPZRZHP-UHFFFAOYSA-N 0 1 382.372 1.902 50 10 GDCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000102604224 136196338 /nfs/dbraw/zinc/19/63/38/136196338.db2.gz OETFHNANJWSMHS-KAMYIIQDSA-N 0 1 394.884 1.305 50 10 GDCAMN N#[N+]C=C([O-])CCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000004811974 570998590 /nfs/dbraw/zinc/99/85/90/570998590.db2.gz JDVXBKBPDQSKBR-GOSISDBHSA-N 0 1 390.399 1.270 50 10 GDCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000101034545 136196045 /nfs/dbraw/zinc/19/60/45/136196045.db2.gz QQOZRICJVXNLGT-GXDHUFHOSA-N 0 1 381.413 1.837 50 10 GDCAMN COCCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N2CCOCC2)cc1 ZINC000004187516 204031814 /nfs/dbraw/zinc/03/18/14/204031814.db2.gz MQRGMNXEPHYRRD-QGZVFWFLSA-N 0 1 375.425 1.341 50 10 GDCAMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)NC(=N)N)cc1 ZINC000100298732 570350109 /nfs/dbraw/zinc/35/01/09/570350109.db2.gz GAIRZAYKUNFYEQ-LFIBNONCSA-N 0 1 398.448 1.577 50 10 GDCAMN CN(C)CCCNc1cc(N(C)CCO)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006661975 570525763 /nfs/dbraw/zinc/52/57/63/570525763.db2.gz PTNQNXRBBNVVDF-UHFFFAOYSA-N 0 1 396.491 1.836 50 10 GDCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005626442 570675692 /nfs/dbraw/zinc/67/56/92/570675692.db2.gz QQOZRICJVXNLGT-UVTDQMKNSA-N 0 1 381.413 1.837 50 10 GDCAMN CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC=C1C(=O)NC(=O)NC1=O ZINC000006910305 570699283 /nfs/dbraw/zinc/69/92/83/570699283.db2.gz OWKJLOWTUDAZPI-UHFFFAOYSA-N 0 1 397.391 1.209 50 10 GDCAMN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1[N+](=O)[O-] ZINC000004819282 570730306 /nfs/dbraw/zinc/73/03/06/570730306.db2.gz CGTINFMRSBFPAR-MDWZMJQESA-N 0 1 384.348 1.916 50 10 GDCAMN COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1 ZINC000013942049 207004948 /nfs/dbraw/zinc/00/49/48/207004948.db2.gz DWCZQBRKWMVRFX-YBEGLDIGSA-N 0 1 381.388 1.972 50 10 GDCAMN [O-]c1ccc(Cl)cc1C[N@H+]1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1 ZINC000019636652 207144590 /nfs/dbraw/zinc/14/45/90/207144590.db2.gz RQZUPVKYXKMDKS-HKUYNNGSSA-N 0 1 388.899 1.808 50 10 GDCAMN [O-]c1ccc(Cl)cc1C[N@@H+]1C[C@H](O)[C@@H](N2CCN(c3ccccn3)CC2)C1 ZINC000019636652 207144595 /nfs/dbraw/zinc/14/45/95/207144595.db2.gz RQZUPVKYXKMDKS-HKUYNNGSSA-N 0 1 388.899 1.808 50 10 GDCAMN COC(=O)c1ccccc1NC=C1C(C)=NN([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000101491204 570824896 /nfs/dbraw/zinc/82/48/96/570824896.db2.gz CWNCNYKRMAKPFE-ZMTLZGASSA-N 0 1 377.422 1.174 50 10 GDCAMN COc1ccc(OC)c(N2C(=O)C(=CNN3CCOCC3)C(=O)NC2=S)c1 ZINC000016945260 207080388 /nfs/dbraw/zinc/08/03/88/207080388.db2.gz KUUZUHTZDJCWHF-BENRWUELSA-N 0 1 392.437 1.013 50 10 GDCAMN COc1ccc(N2CCN(C[C@H](O)COc3ccc4c(c3)OCO4)CC2)cc1 ZINC000022298869 136203679 /nfs/dbraw/zinc/20/36/79/136203679.db2.gz RHAFFCVNDBSKTG-KRWDZBQOSA-N 0 1 386.448 1.986 50 10 GDCAMN COC(=O)c1ccccc1NC=C1C(C)=NN([C@H]2CCS(=O)(=O)C2)C1=O ZINC000101491207 570825063 /nfs/dbraw/zinc/82/50/63/570825063.db2.gz CWNCNYKRMAKPFE-IGVUGNCQSA-N 0 1 377.422 1.174 50 10 GDCAMN CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000016212467 207074655 /nfs/dbraw/zinc/07/46/55/207074655.db2.gz CZGORZMATSKYOJ-SSZFMOIBSA-N 0 1 385.420 1.424 50 10 GDCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCCCn1ccnc1 ZINC000019995078 207173244 /nfs/dbraw/zinc/17/32/44/207173244.db2.gz RNIORFRVQLLAHE-GXDHUFHOSA-N 0 1 389.868 1.848 50 10 GDCAMN CCOc1ccc(N2C(=O)C(=CNCCCn3ccnc3)C(=O)NC2=S)cc1 ZINC000019995258 207173756 /nfs/dbraw/zinc/17/37/56/207173756.db2.gz FFFDVKGUCWPVCI-FOWTUZBSSA-N 0 1 399.476 1.593 50 10 GDCAMN O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNCCC[NH+]1CCCCC1 ZINC000020327986 207187815 /nfs/dbraw/zinc/18/78/15/207187815.db2.gz YLUGUVCTIJQMMM-JQIJEIRASA-N 0 1 378.542 1.912 50 10 GDCAMN Cc1c(C)c(=O)oc2c1ccc(O)c2CN1CCN(S(=O)(=O)N(C)C)CC1 ZINC000079479464 208075755 /nfs/dbraw/zinc/07/57/55/208075755.db2.gz SHOFNAWFZQEIBR-UHFFFAOYSA-N 0 1 395.481 1.039 50 10 GDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@H]2CCCO2)N2CCCC2)cc1 ZINC000005340866 570557549 /nfs/dbraw/zinc/55/75/49/570557549.db2.gz GUHZIZSQHSWULI-MOPGFXCFSA-N 0 1 388.512 1.301 50 10 GDCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCc3ccco3)C2=O)cc1OC ZINC000005703490 570830855 /nfs/dbraw/zinc/83/08/55/570830855.db2.gz ZRKNVNKMGUQECR-QINSGFPZSA-N 0 1 399.403 1.591 50 10 GDCAMN CN(C)c1ccc(C=c2[nH]c(=O)c(=Cc3ccc(N(C)C)cc3)[nH]c2=O)cc1 ZINC000253532741 206284398 /nfs/dbraw/zinc/28/43/98/206284398.db2.gz YBDCSKNFSXQMSN-UHFFFAOYSA-N 0 1 376.460 1.677 50 10 GDCAMN C[C@@H](C(=O)N[C@H](Cc1ccccc1)C([O-])=C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000016034602 207071706 /nfs/dbraw/zinc/07/17/06/207071706.db2.gz AYITWEJAIIDNLW-SUMWQHHRSA-N 0 1 390.399 1.268 50 10 GDCAMN O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005763484 570275915 /nfs/dbraw/zinc/27/59/15/570275915.db2.gz FQLPRKCGAGTERR-DHDCSXOGSA-N 0 1 397.362 1.807 50 10 GDCAMN O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000101077889 570793819 /nfs/dbraw/zinc/79/38/19/570793819.db2.gz FQLPRKCGAGTERR-OQLLNIDSSA-N 0 1 397.362 1.807 50 10 GDCAMN Cc1nc(C)c(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)s1 ZINC000004362648 530536247 /nfs/dbraw/zinc/53/62/47/530536247.db2.gz QNESAERFYSMRNV-UHFFFAOYSA-N 0 1 380.539 1.990 50 10 GDCAMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNCc1ccc2c(c1)OCO2 ZINC000005768849 206627709 /nfs/dbraw/zinc/62/77/09/206627709.db2.gz FCEFSKURTWKMSA-VBKFSLOCSA-N 0 1 393.399 1.710 50 10 GDCAMN O=C(COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)Nc1ccc(F)cc1 ZINC000001190709 206365256 /nfs/dbraw/zinc/36/52/56/206365256.db2.gz XJTKOTMAADISIV-UHFFFAOYSA-N 0 1 383.335 1.593 50 10 GDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NC[C@@H]2CCCO2)N2CCCC2)cc1 ZINC000005340856 570557802 /nfs/dbraw/zinc/55/78/02/570557802.db2.gz GUHZIZSQHSWULI-OALUTQOASA-N 0 1 388.512 1.301 50 10 GDCAMN COc1ccccc1N1C(=O)C(=CNCCCn2ccnc2)C(=O)NC1=S ZINC000005988187 570812203 /nfs/dbraw/zinc/81/22/03/570812203.db2.gz LNYQNHLEWACGCC-ACCUITESSA-N 0 1 385.449 1.203 50 10 GDCAMN CN1CCN(NC=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)CC1 ZINC000020267453 207185518 /nfs/dbraw/zinc/18/55/18/207185518.db2.gz MVSBNVREGMYKCK-FYWRMAATSA-N 0 1 377.514 1.596 50 10 GDCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000015008754 136201874 /nfs/dbraw/zinc/20/18/74/136201874.db2.gz ZRAAPPHPXACMFU-VBKFSLOCSA-N 0 1 394.387 1.893 50 10 GDCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OC(C)=O ZINC000000996113 206339820 /nfs/dbraw/zinc/33/98/20/206339820.db2.gz GIHTZYZMVKLWKF-UHFFFAOYSA-N 0 1 383.154 1.132 50 10 GDCAMN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1Cl ZINC000001202053 206366657 /nfs/dbraw/zinc/36/66/57/206366657.db2.gz FBIBFAGGVFOZPS-UHFFFAOYSA-N 0 1 387.175 1.685 50 10 GDCAMN 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