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(Cc1ccon1)N(Cc1ccco1)Cc1ccccc1O ZINC000095434093 185364210 /nfs/dbraw/zinc/36/42/10/185364210.db2.gz JEHHRSBLWOPARU-UHFFFAOYSA-N 0 0 312.325 2.745 50 10 DFCARN COc1ccc(N2CCN(Cc3nccn3C)CC2(C)C)cc1 ZINC000072127311 191043521 /nfs/dbraw/zinc/04/35/21/191043521.db2.gz CNEGAXQHLXJKIG-UHFFFAOYSA-N 0 0 314.433 2.530 50 10 DFCARN CCCSCC(=O)N1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000072477746 191179719 /nfs/dbraw/zinc/17/97/19/191179719.db2.gz OWTMOUBIWPDHOE-CQSZACIVSA-N 0 0 322.474 2.876 50 10 DFCARN CC1=NN(C(=O)c2ccccc2)[C@](O)(c2ccc(N(C)C)cc2)C1 ZINC000000997235 180839853 /nfs/dbraw/zinc/83/98/53/180839853.db2.gz MVSFQAJCWFAMPB-LJQANCHMSA-N 0 0 323.396 2.820 50 10 DFCARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1F)C(=O)C2=O ZINC000004727487 181142860 /nfs/dbraw/zinc/14/28/60/181142860.db2.gz WDUBINIZIFFXQN-SJORKVTESA-N 0 0 303.333 2.729 50 10 DFCARN CCn1c(C)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1C ZINC000004815334 181155897 /nfs/dbraw/zinc/15/58/97/181155897.db2.gz CWWNWSMKUUSKIE-WJDWOHSUSA-N 0 0 309.369 2.586 50 10 DFCARN CCCNC(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000004835392 181159863 /nfs/dbraw/zinc/15/98/63/181159863.db2.gz XGKIFZICWVDKPX-UHFFFAOYSA-N 0 0 314.385 2.777 50 10 DFCARN CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=S ZINC000005018097 181191083 /nfs/dbraw/zinc/19/10/83/181191083.db2.gz MBEYLYZOLSLZDU-XYOKQWHBSA-N 0 0 309.412 2.925 50 10 DFCARN Oc1ccc(Br)cc1C1=NN[C@@H](c2ccccn2)C1 ZINC000005338770 181231551 /nfs/dbraw/zinc/23/15/51/181231551.db2.gz VHVLDVOZHQPGLP-CYBMUJFWSA-N 0 0 318.174 2.988 50 10 DFCARN Oc1ccc(Br)cc1C1=NN[C@H](c2ccccn2)C1 ZINC000005338769 181231697 /nfs/dbraw/zinc/23/16/97/181231697.db2.gz VHVLDVOZHQPGLP-ZDUSSCGKSA-N 0 0 318.174 2.988 50 10 DFCARN CC[C@@H](NS(=O)(=O)Cc1ccccc1)c1ccccc1O ZINC000096417500 193628735 /nfs/dbraw/zinc/62/87/35/193628735.db2.gz ZUESPLZCHWRBGN-OAHLLOKOSA-N 0 0 305.399 2.963 50 10 DFCARN CCN(Cc1cc(=O)n2ccsc2n1)c1ccc(OC)cc1 ZINC000015731899 182014270 /nfs/dbraw/zinc/01/42/70/182014270.db2.gz SBNGMUCPZRNJQI-UHFFFAOYSA-N 0 0 315.398 2.791 50 10 DFCARN Cc1ccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)s1 ZINC000024978243 182396962 /nfs/dbraw/zinc/39/69/62/182396962.db2.gz WIMVRAFHWZZALR-UHFFFAOYSA-N 0 0 324.471 2.943 50 10 DFCARN Cc1cc(NC(=O)NCc2ccc(N3CCCC3)cc2)n(C)n1 ZINC000043432856 183362441 /nfs/dbraw/zinc/36/24/41/183362441.db2.gz UTYSCTNYIPFCAM-UHFFFAOYSA-N 0 0 313.405 2.650 50 10 DFCARN COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N)cc1 ZINC000052507703 183862306 /nfs/dbraw/zinc/86/23/06/183862306.db2.gz URIJNTDBSAMYHN-UHFFFAOYSA-N 0 0 301.302 2.576 50 10 DFCARN COC[C@H](C)NC(=O)c1cc(C)n(-c2cccc(OC)c2)c1C ZINC000058356587 184108423 /nfs/dbraw/zinc/10/84/23/184108423.db2.gz OVQXKTIKXLIWAW-LBPRGKRZSA-N 0 0 316.401 2.867 50 10 DFCARN C[C@H](NC(=O)NCc1ccc(N(C)C)c(F)c1)c1ccccn1 ZINC000058290945 184100800 /nfs/dbraw/zinc/10/08/00/184100800.db2.gz XUOIIHBLUBJTAU-LBPRGKRZSA-N 0 0 316.380 2.847 50 10 DFCARN Oc1ccc2c(c1CNc1cc(-n3ccnc3)ncn1)CCCC2 ZINC000078463881 542481716 /nfs/dbraw/zinc/48/17/16/542481716.db2.gz RUMHUMKFVLVQMT-UHFFFAOYSA-N 0 0 321.384 2.859 50 10 DFCARN CCCOc1cc(N2CCC(O)CC2)ccc1NC(=O)CC ZINC000408515191 257256492 /nfs/dbraw/zinc/25/64/92/257256492.db2.gz BWGOBKCIAGOXEI-UHFFFAOYSA-N 0 0 306.406 2.785 50 10 DFCARN CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1 ZINC000004387152 134460851 /nfs/dbraw/zinc/46/08/51/134460851.db2.gz LFJNYDJMEZIPPO-UHFFFAOYSA-N 0 0 309.413 2.794 50 10 DFCARN CCCC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000055529539 134777336 /nfs/dbraw/zinc/77/73/36/134777336.db2.gz ZEIWSKVUSKAPRN-STQMWFEESA-N 0 0 308.397 2.856 50 10 DFCARN C[C@@H]1CN(c2ccc(CNc3ncccn3)cc2F)C[C@@H](C)O1 ZINC000052457092 425884454 /nfs/dbraw/zinc/88/44/54/425884454.db2.gz LHOCZYBRZCOBJX-CHWSQXEVSA-N 0 0 316.380 2.841 50 10 DFCARN COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(O)cc3)C[C@H]21 ZINC000013130700 286431541 /nfs/dbraw/zinc/43/15/41/286431541.db2.gz XFTVUURSJLMHDQ-CQSZACIVSA-N 0 0 324.336 2.714 50 10 DFCARN CC(C)NC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000055329291 425892827 /nfs/dbraw/zinc/89/28/27/425892827.db2.gz MREVUBCQIBYOAY-STQMWFEESA-N 0 0 323.412 2.647 50 10 DFCARN COc1ccc(N2CCN(C(=O)N3CCC(C)CC3)CC2)cc1 ZINC000008714459 425674107 /nfs/dbraw/zinc/67/41/07/425674107.db2.gz AFMUNXIKMDJDRJ-UHFFFAOYSA-N 0 0 317.433 2.669 50 10 DFCARN CN1c2ccccc2C(=O)N[C@H]1/C=C/c1ccccc1[N+](=O)[O-] ZINC000009118319 425682819 /nfs/dbraw/zinc/68/28/19/425682819.db2.gz ZGIMEMZUSUYDDR-SIFUEBAJSA-N 0 0 309.325 2.814 50 10 DFCARN CS(=O)(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1 ZINC000011692690 425711975 /nfs/dbraw/zinc/71/19/75/425711975.db2.gz QJNLPPBGVVLRFY-OAHLLOKOSA-N 0 0 316.382 2.503 50 10 DFCARN CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccco1 ZINC000013810083 425761692 /nfs/dbraw/zinc/76/16/92/425761692.db2.gz ZPHGDWXLQLVKGK-ZROIWOOFSA-N 0 0 303.358 2.998 50 10 DFCARN CSc1ccc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc1 ZINC000033457924 425841982 /nfs/dbraw/zinc/84/19/82/425841982.db2.gz CYWKIVCFOIYMTF-JNWROIKISA-N 0 0 302.384 2.657 50 10 DFCARN O=C1C(=Cc2ccc(O)c(O)c2)NC(=S)N1c1ccccc1 ZINC000034927080 425842731 /nfs/dbraw/zinc/84/27/31/425842731.db2.gz IYLXAOKJWRWHTO-XYOKQWHBSA-N 0 0 312.350 2.771 50 10 DFCARN CCCN1C(=O)C2(CCCCC2)N[C@@H]1c1ccc(O)c(O)c1 ZINC000069617265 425949073 /nfs/dbraw/zinc/94/90/73/425949073.db2.gz WIUQUINFBWAEAB-HNNXBMFYSA-N 0 0 304.390 2.641 50 10 DFCARN Cc1[nH]c2ccccc2c1C1=CCN(c2nccn(C)c2=O)CC1 ZINC000170686863 426144973 /nfs/dbraw/zinc/14/49/73/426144973.db2.gz ZGAYHHNOVLRXLX-UHFFFAOYSA-N 0 0 320.396 2.864 50 10 DFCARN Oc1ccccc1CN[C@H](c1ncon1)c1ccc(F)c(F)c1 ZINC000095980673 426381984 /nfs/dbraw/zinc/38/19/84/426381984.db2.gz QOWWVCAZRPHCJG-HNNXBMFYSA-N 0 0 317.295 2.933 50 10 DFCARN COc1ccc(N(C)C(=O)/C=C\c2ccc(N(C)C)cc2)cn1 ZINC000096402083 426414166 /nfs/dbraw/zinc/41/41/66/426414166.db2.gz DUIKIGNGSVLPJB-GHXNOFRVSA-N 0 0 311.385 2.832 50 10 DFCARN CC(C)(C)OC(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000096483458 426434582 /nfs/dbraw/zinc/43/45/82/426434582.db2.gz GYFZIBIKIDOFKC-UHFFFAOYSA-N 0 0 324.396 2.812 50 10 DFCARN CN1CCN(Cc2c[nH]nc2-c2cccnc2)c2ccccc21 ZINC000097057565 426445266 /nfs/dbraw/zinc/44/52/66/426445266.db2.gz ABKPCZKQNDLMKL-UHFFFAOYSA-N 0 0 305.385 2.928 50 10 DFCARN COc1ccc2c(c1)CCCN2Cc1nc2ccccc2[nH]c1=O ZINC000097201278 426459143 /nfs/dbraw/zinc/45/91/43/426459143.db2.gz PRYVLJDOEUPILD-UHFFFAOYSA-N 0 0 321.380 2.885 50 10 DFCARN O=C(NCc1ccc(O)c(O)c1)c1cc(F)cc2cccnc21 ZINC000097233848 426460120 /nfs/dbraw/zinc/46/01/20/426460120.db2.gz HJRHWUMBVMKBRX-UHFFFAOYSA-N 0 0 312.300 2.715 50 10 DFCARN O=C(Cc1ccc(Cl)s1)NCCc1ccc(O)c(O)c1 ZINC000239672533 426713874 /nfs/dbraw/zinc/71/38/74/426713874.db2.gz BTRFMYIIUNUUQB-UHFFFAOYSA-N 0 0 311.790 2.714 50 10 DFCARN CCN1c2ccccc2[C@@]2(NN=C(c3ccccc3)S2)C1=O ZINC000001429877 276255155 /nfs/dbraw/zinc/25/51/55/276255155.db2.gz WKURNUYNVWBUIT-KRWDZBQOSA-N 0 0 309.394 2.904 50 10 DFCARN CCN1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)SC1=S ZINC000005445772 276356191 /nfs/dbraw/zinc/35/61/91/276356191.db2.gz BSPZNWZEEGDQIV-XYOKQWHBSA-N 0 0 306.412 2.866 50 10 DFCARN COc1ccc(N2CCCN(c3cc(C)nc(C)n3)CC2)cc1 ZINC000052511650 277908911 /nfs/dbraw/zinc/90/89/11/277908911.db2.gz HJAGKGFKBWUJIY-UHFFFAOYSA-N 0 0 312.417 2.819 50 10 DFCARN C[C@H]1CN(C2=NC(=O)/C(=C\c3ccccc3)S2)C[C@H](C)O1 ZINC000004173521 300231330 /nfs/dbraw/zinc/23/13/30/300231330.db2.gz JEAOKBNQIMLGIZ-WBAVQSHJSA-N 0 0 302.399 2.766 50 10 DFCARN CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cc(F)ccc2O)C1 ZINC000675055597 563909880 /nfs/dbraw/zinc/90/98/80/563909880.db2.gz VSRXPZZPKCXVLQ-WCQYABFASA-N 0 0 310.369 2.849 50 10 DFCARN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@H]1c1cc(F)ccc1O ZINC000675055696 563909867 /nfs/dbraw/zinc/90/98/67/563909867.db2.gz WNWNTLVZKUNMIT-YPMHNXCESA-N 0 0 310.369 2.931 50 10 DFCARN CN1c2ccccc2C(=O)N[C@@H]1/C=C\c1ccccc1[N+](=O)[O-] ZINC000096795002 185388702 /nfs/dbraw/zinc/38/87/02/185388702.db2.gz ZGIMEMZUSUYDDR-SNGWPZLWSA-N 0 0 309.325 2.814 50 10 DFCARN CCN(CC)c1ccc(CNC(=O)NC2CCOCC2)cc1F ZINC000066926792 398408145 /nfs/dbraw/zinc/40/81/45/398408145.db2.gz FVSNPHDUZOPMKV-UHFFFAOYSA-N 0 0 323.412 2.650 50 10 DFCARN CCN(CC)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1F ZINC000072273429 191095615 /nfs/dbraw/zinc/09/56/15/191095615.db2.gz OZXZYUXVKJWORQ-CQSZACIVSA-N 0 0 323.412 2.508 50 10 DFCARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1scnc1C1CC1 ZINC000097377753 398668017 /nfs/dbraw/zinc/66/80/17/398668017.db2.gz NESIJKFRQWIWBA-SECBINFHSA-N 0 0 318.398 2.793 50 10 DFCARN COc1ccc(N(C(C)=O)C2(C)C(=O)c3ccccc3C2=O)cc1 ZINC000000436563 180790420 /nfs/dbraw/zinc/79/04/20/180790420.db2.gz SWGXLYVHMOKEEF-UHFFFAOYSA-N 0 0 323.348 2.886 50 10 DFCARN COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O ZINC000001081535 180845828 /nfs/dbraw/zinc/84/58/28/180845828.db2.gz DSAJORLEPQBKDA-AWEZNQCLSA-N 0 0 302.282 2.519 50 10 biogenic,in-vitro DFCARN CCN1C(=O)/C(=C/c2ccccc2NC(C)=O)SC1=S ZINC000001134409 180847474 /nfs/dbraw/zinc/84/74/74/180847474.db2.gz HOWDMGISWPVVHH-WQLSENKSSA-N 0 0 306.412 2.866 50 10 DFCARN C[C@H]1CN(C2=NC(=O)/C(=C/c3ccccc3)S2)C[C@H](C)O1 ZINC000004307246 181096040 /nfs/dbraw/zinc/09/60/40/181096040.db2.gz JEAOKBNQIMLGIZ-KVTRFNDWSA-N 0 0 302.399 2.766 50 10 DFCARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)cc1)C(=O)C2=O ZINC000004720648 181142018 /nfs/dbraw/zinc/14/20/18/181142018.db2.gz IJAOEVJJBKXHGC-SJORKVTESA-N 0 0 303.333 2.729 50 10 DFCARN CCN(CC)c1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000004921783 181173110 /nfs/dbraw/zinc/17/31/10/181173110.db2.gz QCAWJMOKCHDSSW-GGVUVTIUSA-N 0 0 324.384 2.983 50 10 DFCARN O=C1N[C@@H](c2cccc(O)c2O)Nc2sc3c(c21)CCC3 ZINC000004978833 181183707 /nfs/dbraw/zinc/18/37/07/181183707.db2.gz NBAFCEGYZQADHJ-CYBMUJFWSA-N 0 0 302.355 2.502 50 10 DFCARN CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OCC)c1O ZINC000004987178 181185267 /nfs/dbraw/zinc/18/52/67/181185267.db2.gz GXUSXXKHSOXWJW-AWEZNQCLSA-N 0 0 307.390 2.709 50 10 DFCARN CCN(CC)c1ccc(/C=C2\SC(=N)NC2=O)c(OC)c1 ZINC000005027263 181192349 /nfs/dbraw/zinc/19/23/49/181192349.db2.gz OTQXKDNBKZJBOV-JYRVWZFOSA-N 0 0 305.403 2.680 50 10 DFCARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccco1)O2 ZINC000136266672 398873637 /nfs/dbraw/zinc/87/36/37/398873637.db2.gz DGFXDEYTTYOKTA-QTDMDRALSA-N 0 0 310.313 2.644 50 10 DFCARN CCN(CC)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1F ZINC000170623348 399012559 /nfs/dbraw/zinc/01/25/59/399012559.db2.gz RMBUKQOYLGSBPO-UHFFFAOYSA-N 0 0 317.364 2.703 50 10 DFCARN COCC1=NNC(=O)C1=CNc1ccc(Oc2ccccc2)cc1 ZINC000013119787 181829820 /nfs/dbraw/zinc/82/98/20/181829820.db2.gz JDCPQVYRHDYWDF-LFIBNONCSA-N 0 0 323.352 2.907 50 10 DFCARN O=C1/C(=C/c2ccccc2O)SC(=S)N1C[C@H]1CCCO1 ZINC000013596457 181866878 /nfs/dbraw/zinc/86/68/78/181866878.db2.gz DOINTYTYUULYHI-JYVXZMADSA-N 0 0 321.423 2.772 50 10 DFCARN COc1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1O ZINC000014196678 181936354 /nfs/dbraw/zinc/93/63/54/181936354.db2.gz AZKHOUIEKOSARX-GHXNOFRVSA-N 0 0 307.396 2.764 50 10 DFCARN CCCOc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000016667695 182056652 /nfs/dbraw/zinc/05/66/52/182056652.db2.gz VLYWRCZMSZDECH-SSZFMOIBSA-N 0 0 322.364 2.937 50 10 DFCARN Cc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@H](C)C3)=NC2=O)o1 ZINC000039404222 183018985 /nfs/dbraw/zinc/01/89/85/183018985.db2.gz BQRHESFDZVFBFJ-AZMCLKLJSA-N 0 0 306.387 2.668 50 10 DFCARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1cccc(F)c1 ZINC000023127165 296402469 /nfs/dbraw/zinc/40/24/69/296402469.db2.gz QEXCSXWPIOASPQ-UHFFFAOYSA-N 0 0 305.305 2.882 50 10 DFCARN Oc1ccc(Br)cc1C1=NN[C@@H](c2ccncc2)C1 ZINC000000494949 285384051 /nfs/dbraw/zinc/38/40/51/285384051.db2.gz BUYLHVDFZNGLKE-GFCCVEGCSA-N 0 0 318.174 2.988 50 10 DFCARN C[C@H]1CN(c2ccc(CNc3ncccn3)cc2F)C[C@H](C)O1 ZINC000052457090 134766134 /nfs/dbraw/zinc/76/61/34/134766134.db2.gz LHOCZYBRZCOBJX-STQMWFEESA-N 0 0 316.380 2.841 50 10 DFCARN OC1CCN(c2ccc(CNc3ccccn3)cc2F)CC1 ZINC000052457422 425884416 /nfs/dbraw/zinc/88/44/16/425884416.db2.gz UIKLKYRCAAJJMG-UHFFFAOYSA-N 0 0 301.365 2.794 50 10 DFCARN COc1ccc(N2CCCN(C(=O)c3ccoc3C)CC2)cc1 ZINC000055877787 425894908 /nfs/dbraw/zinc/89/49/08/425894908.db2.gz XCGRNONKBBQFLQ-UHFFFAOYSA-N 0 0 314.385 2.949 50 10 DFCARN Cc1oc2c(c1C(=O)NC(C)(C)C)C(=O)c1ccccc1C2=O ZINC000000082233 425534565 /nfs/dbraw/zinc/53/45/65/425534565.db2.gz CDNKHKJXXTYHDD-UHFFFAOYSA-N 0 0 311.337 2.892 50 10 DFCARN O=[N+]([O-])c1cccc(-c2ccc(C(=S)N3CCOCC3)o2)c1 ZINC000000127743 425538875 /nfs/dbraw/zinc/53/88/75/425538875.db2.gz UEAOTPJVHUKFKZ-UHFFFAOYSA-N 0 0 318.354 2.863 50 10 DFCARN COc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1 ZINC000000293993 425551729 /nfs/dbraw/zinc/55/17/29/425551729.db2.gz YRZASWCXNFLFGT-UHFFFAOYSA-N 0 0 317.345 2.519 50 10 DFCARN C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C[C@H](C)O1 ZINC000000976556 425572202 /nfs/dbraw/zinc/57/22/02/425572202.db2.gz SNUZYPNRQAUKCE-ZCJISOJFSA-N 0 0 320.389 2.905 50 10 DFCARN CCN1C(=O)/C(=C/c2ccc(OC)c([N+](=O)[O-])c2)SC1=S ZINC000001000190 425573885 /nfs/dbraw/zinc/57/38/85/425573885.db2.gz 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/nfs/dbraw/zinc/35/42/61/284354261.db2.gz VZFUNNUINOWKKJ-OAHLLOKOSA-N 0 0 321.332 2.580 50 10 DFCARN Cc1cc(C(=O)CN2CCOCC2)c(C)n1-c1ccccc1F ZINC000019790584 182148923 /nfs/dbraw/zinc/14/89/23/182148923.db2.gz AUYGOIVAJBPKNU-UHFFFAOYSA-N 0 0 316.376 2.748 50 10 DFCARN C[C@@H](OCC1CC1)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000058770479 134797477 /nfs/dbraw/zinc/79/74/77/134797477.db2.gz BOTISRDDSCFMGL-CYBMUJFWSA-N 0 0 302.418 2.500 50 10 DFCARN COc1ccc2c(c1OC)C(=O)N1N=C(c3ccccc3O)C[C@@H]21 ZINC000016667128 286431768 /nfs/dbraw/zinc/43/17/68/286431768.db2.gz VXFVFGKJAZZVQA-ZDUSSCGKSA-N 0 0 324.336 2.714 50 10 DFCARN COc1cccc(/C=C2/SC(N3CCCC3)=NC2=O)c1OC ZINC000000081224 425533971 /nfs/dbraw/zinc/53/39/71/425533971.db2.gz VCZCYZKTNMCTAM-JLHYYAGUSA-N 0 0 318.398 2.770 50 10 DFCARN Oc1ccc(F)cc1C1=NN[C@@H](c2ccc3c(c2)OCCO3)C1 ZINC000000138816 425538927 /nfs/dbraw/zinc/53/89/27/425538927.db2.gz QPQLOMOZRKPUDY-CYBMUJFWSA-N 0 0 314.316 2.741 50 10 DFCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(SC)cc1 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CC(=O)c1cc(C)c(O)c(CN2C(=O)c3ccccc3C2=O)c1 ZINC000028580910 425822211 /nfs/dbraw/zinc/82/22/11/425822211.db2.gz WNYGUSURFFUJKJ-UHFFFAOYSA-N 0 0 309.321 2.699 50 10 DFCARN O=S(=O)(NCc1ccc(N2CCCC2)cc1)c1cccs1 ZINC000030418947 425831537 /nfs/dbraw/zinc/83/15/37/425831537.db2.gz QXOADWHPJFIZCT-UHFFFAOYSA-N 0 0 322.455 2.827 50 10 DFCARN COc1ccc2c(c1)CCCN2CCC(=O)Nc1cc(C)on1 ZINC000032853383 425840113 /nfs/dbraw/zinc/84/01/13/425840113.db2.gz PEICLQZRCMUHOQ-UHFFFAOYSA-N 0 0 315.373 2.773 50 10 DFCARN CC(C)CNC(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000042947219 425854003 /nfs/dbraw/zinc/85/40/03/425854003.db2.gz ICPCKBQGEFQHAY-UHFFFAOYSA-N 0 0 307.463 2.695 50 10 DFCARN C[C@@H]1CN(c2ccc(CNC(=O)C3CCC3)cc2F)C[C@H](C)O1 ZINC000048345878 425874661 /nfs/dbraw/zinc/87/46/61/425874661.db2.gz IFKAGKWNVJDITB-BETUJISGSA-N 0 0 320.408 2.856 50 10 DFCARN COc1ccc2c(c1)CCCN2Cc1cc(=O)n2ccccc2n1 ZINC000048361820 425874982 /nfs/dbraw/zinc/87/49/82/425874982.db2.gz GGLPGAFFMKRBOF-UHFFFAOYSA-N 0 0 321.380 2.656 50 10 DFCARN Cc1[nH][nH]c(=O)c1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000075253100 426068665 /nfs/dbraw/zinc/06/86/65/426068665.db2.gz XZGXFCPLYHMCCJ-NVNXTCNLSA-N 0 0 310.357 2.847 50 10 DFCARN COc1ccc(N2CCC(N(C)Cc3ccon3)CC2)cc1 ZINC000072801498 426020516 /nfs/dbraw/zinc/02/05/16/426020516.db2.gz BYRXLLVUEMORIT-UHFFFAOYSA-N 0 0 301.390 2.784 50 10 DFCARN C/C=C/C=C\C(=O)NC1CCN(c2ccc(OC)cc2)CC1 ZINC000096257354 426411235 /nfs/dbraw/zinc/41/12/35/426411235.db2.gz LANTVADAWOGRCQ-ICWBMWKASA-N 0 0 300.402 2.913 50 10 DFCARN O=C(NCCCSc1nccs1)c1ccc(O)cc1F ZINC000097046094 426442531 /nfs/dbraw/zinc/44/25/31/426442531.db2.gz UEJJTCRYKYMZEP-UHFFFAOYSA-N 0 0 312.391 2.900 50 10 DFCARN O=C1NCCCCC[N@@H+](Cc2cccc(F)c2[O-])[C@H]2CCC[C@@H]12 ZINC000257185609 427307384 /nfs/dbraw/zinc/30/73/84/427307384.db2.gz XFDCCRSVXPFCSI-ZBFHGGJFSA-N 0 0 320.408 2.802 50 10 DFCARN CC(C)OC(=O)c1sc2nc3c(cc2c1N)C(=O)CCC3 ZINC000002224871 275658224 /nfs/dbraw/zinc/65/82/24/275658224.db2.gz PUHLKUGMNXKQOK-UHFFFAOYSA-N 0 0 304.371 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426004185 /nfs/dbraw/zinc/00/41/85/426004185.db2.gz UULSTGAGQXYNCK-JLHYYAGUSA-N 0 0 312.398 2.791 50 10 DFCARN COc1ccc(O)c([C@@H](C)NC(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000069565408 425946508 /nfs/dbraw/zinc/94/65/08/425946508.db2.gz LQZMXKDDJFBYSC-SNVBAGLBSA-N 0 0 316.313 2.800 50 10 DFCARN CN(C)c1ccc([C@H]2C[C@H](c3ccccc3)Nc3nnnn32)cc1 ZINC000072332413 426015842 /nfs/dbraw/zinc/01/58/42/426015842.db2.gz KJRZTWJBWAYRBR-IAGOWNOFSA-N 0 0 320.400 2.885 50 10 DFCARN CC(=O)c1ccc(NC(=O)NCCc2ccc(O)c(O)c2)cc1 ZINC000095959891 426377523 /nfs/dbraw/zinc/37/75/23/426377523.db2.gz STPQQDNELSIXDI-UHFFFAOYSA-N 0 0 314.341 2.665 50 10 DFCARN CN1CCCc2cc(/C=C\C(=O)NCc3ccncc3)ccc21 ZINC000096314027 426413680 /nfs/dbraw/zinc/41/36/80/426413680.db2.gz PLJUOTDVIIQPOP-ALCCZGGFSA-N 0 0 307.397 2.794 50 10 DFCARN O=C(NCc1c(F)c(F)cc(F)c1F)c1ccc(O)c(O)c1 ZINC000097050653 426444031 /nfs/dbraw/zinc/44/40/31/426444031.db2.gz YCBMHVYIGRTQFZ-UHFFFAOYSA-N 0 0 315.222 2.584 50 10 DFCARN C[C@H](Cc1ccc(O)c(O)c1)NC(=O)c1cccn1C1CC1 ZINC000097098085 426448373 /nfs/dbraw/zinc/44/83/73/426448373.db2.gz WPOGVGLBCCDNHH-LLVKDONJSA-N 0 0 300.358 2.595 50 10 DFCARN CN1C(=O)C(=Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=O ZINC000003342296 277005984 /nfs/dbraw/zinc/00/59/84/277005984.db2.gz RIRDAQLBTBGLMO-UHFFFAOYSA-N 0 0 320.348 2.787 50 10 DFCARN Cc1csc(NC=C2C(=O)OC3(CCCCC3)OC2=O)n1 ZINC000023127172 293049096 /nfs/dbraw/zinc/04/90/96/293049096.db2.gz SKUDGZQQCOZDFW-UHFFFAOYSA-N 0 0 308.359 2.508 50 10 DFCARN Cn1c(C2Sc3ncccc3C2=O)nc2ccccc2c1=O ZINC000024926900 294138650 /nfs/dbraw/zinc/13/86/50/294138650.db2.gz FJOSNCNYPOKRGQ-UHFFFAOYSA-N 0 0 309.350 2.916 50 10 DFCARN COc1cccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)c1O ZINC000027216502 295329782 /nfs/dbraw/zinc/32/97/82/295329782.db2.gz HIHCFAYZALQWAX-CQSZACIVSA-N 0 0 304.733 2.908 50 10 DFCARN CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000000617448 331464006 /nfs/dbraw/zinc/46/40/06/331464006.db2.gz UEEKAHIFVKAGFG-UHFFFAOYSA-N 0 0 321.354 2.615 50 10 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