smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1 ZINC000095580289 185381019 /nfs/dbraw/zinc/38/10/19/185381019.db2.gz KNEPJZSAROVRPH-UHFFFAOYSA-N 0 0 302.341 2.647 1 10 DFCFRN COc1nc2sccn2c1/C=C1\c2ccccc2N(C)C1=O ZINC000084670871 192452317 /nfs/dbraw/zinc/45/23/17/192452317.db2.gz UADXXKDWMVXBLP-PKNBQFBNSA-N 0 0 311.366 2.921 1 10 DFCFRN O=c1cc2oc(-c3ccc(O)c(O)c3)c(O)cc-2c([O-])c1O ZINC000004097730 181072383 /nfs/dbraw/zinc/07/23/83/181072383.db2.gz PWDAKBACEAGRSH-UHFFFAOYSA-O 0 0 303.246 2.615 1 10 DFCFRN CC1=NN(c2ccccc2)C(=O)C1=CNN(C)c1ccccc1 ZINC000005318167 181228785 /nfs/dbraw/zinc/22/87/85/181228785.db2.gz VIUDHVQUIGAKRF-LGMDPLHJSA-N 0 0 306.369 2.934 3 10 DFCFRN CC[C@@H](O)[C@@H]1Cc2c(c3c(cc2C)C(=O)c2ccccc2C3=O)O1 ZINC000005887297 181293098 /nfs/dbraw/zinc/29/30/98/181293098.db2.gz XCZPSKZKNPMOFK-CVEARBPZSA-N 0 0 322.360 2.845 1 10 DFCFRN COc1cc2c3c(c1[N+](=O)[O-])CCN=C3c1ccccc1C2=O ZINC000066100911 184388913 /nfs/dbraw/zinc/38/89/13/184388913.db2.gz KBWOYCFFCIHYNB-UHFFFAOYSA-N 0 0 308.293 2.541 1 10 DFCFRN CCN1C(=O)/C(=C/c2ccc3nsnc3c2)SC1=S ZINC000084653097 192450922 /nfs/dbraw/zinc/45/09/22/192450922.db2.gz JIZBNYMHDVUNRC-POHAHGRESA-N 0 0 307.425 2.912 1 10 DFCFRN Cc1c(C(=O)Nc2ccccc2)nnn1Cc1ccccc1O ZINC000040860093 183143351 /nfs/dbraw/zinc/14/33/51/183143351.db2.gz QPBRDTHWNDBBQR-UHFFFAOYSA-N 0 0 308.341 2.593 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(Cl)c(F)c1 ZINC000042921759 183318466 /nfs/dbraw/zinc/31/84/66/183318466.db2.gz JHNMZEFCLAEZMM-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 DFCFRN Cc1nc2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2s1 ZINC000049031257 183703253 /nfs/dbraw/zinc/70/32/53/183703253.db2.gz MEPUIYQXZYYPPT-UHFFFAOYSA-N 0 0 318.354 2.737 1 10 DFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(O)c(O)c1 ZINC000095590468 185382062 /nfs/dbraw/zinc/38/20/62/185382062.db2.gz AXDYOHZVYWMBOG-HNNXBMFYSA-N 0 0 312.325 2.501 1 10 DFCFRN CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)c(O)c1 ZINC000095588411 185382189 /nfs/dbraw/zinc/38/21/89/185382189.db2.gz YZFZPKWYYSHLAW-AWEZNQCLSA-N 0 0 312.325 2.501 1 10 DFCFRN Cc1cc2cc(C(=O)N3CCOCC3)c(=O)oc2c2ccccc12 ZINC000073158830 191286148 /nfs/dbraw/zinc/28/61/48/191286148.db2.gz ZCOFBMNJJIEVBP-UHFFFAOYSA-N 0 0 323.348 2.727 1 10 DFCFRN Nc1c(Cl)cc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1Cl ZINC000005567106 181258000 /nfs/dbraw/zinc/25/80/00/181258000.db2.gz UAFXZQINWTXYTC-YJNRSYRUSA-N 0 0 323.179 2.887 2 10 DFCFRN CC[C@H](O)[C@H]1Cc2c(c3c(cc2C)C(=O)c2ccccc2C3=O)O1 ZINC000005887302 181292928 /nfs/dbraw/zinc/29/29/28/181292928.db2.gz XCZPSKZKNPMOFK-JKSUJKDBSA-N 0 0 322.360 2.845 1 10 DFCFRN Nc1ccc(N2C(=O)c3ccc(OCCCF)cc3C2=O)cc1 ZINC000040943737 183149601 /nfs/dbraw/zinc/14/96/01/183149601.db2.gz GZRLKVSPEXOBKP-UHFFFAOYSA-N 0 0 314.316 2.808 1 10 DFCFRN COc1ccc2c(=O)c(-c3ccc(O)c(O)c3)coc2c1O ZINC000064560620 184300293 /nfs/dbraw/zinc/30/02/93/184300293.db2.gz TVPSMYDMCPBQFX-UHFFFAOYSA-N 0 0 300.266 2.585 1 10 DFCFRN COc1cc(OC)c(C(=O)CCc2ccccc2)c(O)c1O ZINC000014652452 560224033 /nfs/dbraw/zinc/22/40/33/560224033.db2.gz RZFPYTZZSXAWPH-UHFFFAOYSA-N 0 0 302.326 2.931 1 10 biogenic,in-vitro DFCFRN Cc1cc(C=C[N+](=O)[O-])c(C)n1-c1cccc(-c2nn[nH]n2)c1 ZINC000073196180 191290584 /nfs/dbraw/zinc/29/05/84/191290584.db2.gz ADSRTAWXDVXJPP-VOTSOKGWSA-N 0 0 310.317 2.522 1 10 DFCFRN COc1cc2c3oc4cc(O)c(O)cc4c3c(=O)oc2cc1O ZINC000003819481 181047400 /nfs/dbraw/zinc/04/74/00/181047400.db2.gz BPUFWAUISSHYSD-UHFFFAOYSA-N 0 0 314.249 2.818 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)cccc1Cl ZINC000042922647 183318068 /nfs/dbraw/zinc/31/80/68/183318068.db2.gz HVEVJFNVVDKQDX-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 DFCFRN Cn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000095582417 185381267 /nfs/dbraw/zinc/38/12/67/185381267.db2.gz LWVGQCPNKFYRIV-UHFFFAOYSA-N 0 0 306.277 2.658 1 10 DFCFRN O=C1CS[C@@H](c2ccc(O)c(O)c2)N1c1ccc(O)cc1 ZINC000096915202 185391122 /nfs/dbraw/zinc/39/11/22/185391122.db2.gz HBEMSKJGFZTPDQ-HNNXBMFYSA-N 0 0 303.339 2.582 1 10 DFCFRN COc1cc(O)c2c(c1)C[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000095586407 185381486 /nfs/dbraw/zinc/38/14/86/185381486.db2.gz FLADMORRGKOTND-SNVBAGLBSA-N 0 0 300.310 2.725 1 10 DFCFRN C[C@@H](CO)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000072180251 191071879 /nfs/dbraw/zinc/07/18/79/191071879.db2.gz VKQOSPOBYGWWCF-NSHDSACASA-N 0 0 305.333 2.766 1 10 DFCFRN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2O)N1 ZINC000073278771 191299793 /nfs/dbraw/zinc/29/97/93/191299793.db2.gz XAVCGIXOYOYBPX-NVXWUHKLSA-N 0 0 322.364 2.650 1 10 DFCFRN COC(=O)c1c2ccc(C)cn2c2c1C(=O)c1ccccc1C2=O ZINC000082157706 185174010 /nfs/dbraw/zinc/17/40/10/185174010.db2.gz WIZADKKSVLLGPJ-UHFFFAOYSA-N 0 0 319.316 2.810 1 10 DFCFRN Cc1nc(-c2coc3c(ccc([O-])c3C[NH+](C)C)c2=O)cs1 ZINC000005523495 181253193 /nfs/dbraw/zinc/25/31/93/181253193.db2.gz MGIGERPBZUVAMJ-UHFFFAOYSA-N 0 0 316.382 2.992 3 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(Cl)ccc1F ZINC000043024656 183331309 /nfs/dbraw/zinc/33/13/09/183331309.db2.gz JSDKOSHAGVSPRD-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 DFCFRN COc1cc2c(cc1OC)OC[C@@H](c1ccc(O)c(O)c1)C2 ZINC000064573494 184300565 /nfs/dbraw/zinc/30/05/65/184300565.db2.gz SEOYNUPLUOEVNT-LBPRGKRZSA-N 0 0 302.326 2.834 1 10 DFCFRN CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1cccc(O)c1 ZINC000095590909 185381983 /nfs/dbraw/zinc/38/19/83/185381983.db2.gz BMRZTRKGKVEFJG-INIZCTEOSA-N 0 0 312.325 2.501 1 10 DFCFRN COC(=O)c1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c21 ZINC000013340121 290908417 /nfs/dbraw/zinc/90/84/17/290908417.db2.gz BVFAKXZUPQTNKN-UHFFFAOYSA-N 0 0 316.265 2.709 1 10 biogenic,in-vitro DFCFRN COc1cc2oc3cc(O)c(O)c(O)c3c(=O)c2cc1Cl ZINC000013386582 290910394 /nfs/dbraw/zinc/91/03/94/290910394.db2.gz PXAQWBQHHVXCLO-UHFFFAOYSA-N 0 0 308.673 2.725 1 10 biogenic,in-vitro DFCFRN O=C1N=C(NCc2ccco2)SC1=Cc1c[nH]c2ncccc12 ZINC000040943209 183150087 /nfs/dbraw/zinc/15/00/87/183150087.db2.gz RSBPBMDZFOJWIH-QPEQYQDCSA-N 0 0 324.365 2.916 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1Cl ZINC000042923092 183319063 /nfs/dbraw/zinc/31/90/63/183319063.db2.gz HQZMNBKIMPEIKS-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 DFCFRN O=C1CS[C@H](c2ccc(O)c(O)c2)N1c1ccc(O)cc1 ZINC000096915203 185391329 /nfs/dbraw/zinc/39/13/29/185391329.db2.gz HBEMSKJGFZTPDQ-OAHLLOKOSA-N 0 0 303.339 2.582 1 10 DFCFRN COc1ccc(N2N=C3COc4ccccc4C=C3C2=O)cc1 ZINC000103256954 185441883 /nfs/dbraw/zinc/44/18/83/185441883.db2.gz LMGYFXGYPVRVQB-UHFFFAOYSA-N 0 0 306.321 2.874 1 10 DFCFRN Cc1ccc(-c2ccccc2O)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000026835403 182454761 /nfs/dbraw/zinc/45/47/61/182454761.db2.gz HRJNORMWLOECJJ-ZIAGYGMSSA-N 0 0 315.369 2.626 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Cl)c1 ZINC000042922561 183318649 /nfs/dbraw/zinc/31/86/49/183318649.db2.gz RZMMKEUISXPWCN-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 in-vitro DFCFRN CN1c2ccc(N)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095555478 185379817 /nfs/dbraw/zinc/37/98/17/185379817.db2.gz LIXTYEKQWKIPSL-SFHVURJKSA-N 0 0 318.380 2.897 1 10 DFCFRN O=C1Nc2c3ccccc3oc(=O)c2[C@H](c2ccccc2O)N1 ZINC000096931705 185392595 /nfs/dbraw/zinc/39/25/95/185392595.db2.gz BXUPUZUBQTWZRM-AWEZNQCLSA-N 0 0 308.293 2.723 1 10 DFCFRN CC(=O)c1c2c(n3cccc(Cl)c13)C(=O)c1cccnc1C2=O ZINC000040860681 183144168 /nfs/dbraw/zinc/14/41/68/183144168.db2.gz ZJASYHMTXHTYRB-UHFFFAOYSA-N 0 0 324.723 2.966 1 10 DFCFRN O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)c(F)cc1F ZINC000043009810 183326801 /nfs/dbraw/zinc/32/68/01/183326801.db2.gz DFDSKQZNMKSUIX-UHFFFAOYSA-N 0 0 309.243 2.671 1 10 DFCFRN O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)c(F)c(F)c1 ZINC000043071689 183334614 /nfs/dbraw/zinc/33/46/14/183334614.db2.gz BXSIXLZBTIYFCW-UHFFFAOYSA-N 0 0 309.243 2.671 1 10 DFCFRN O=C1CS[C@H](c2ccc(O)cc2O)N1c1ccc(O)cc1 ZINC000096915207 185391324 /nfs/dbraw/zinc/39/13/24/185391324.db2.gz ALWYCZLPKGRJMZ-OAHLLOKOSA-N 0 0 303.339 2.582 1 10 DFCFRN CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](C(=O)OCC)N2 ZINC000004140552 181078788 /nfs/dbraw/zinc/07/87/88/181078788.db2.gz FJJLPVNOCGEDMO-XJKCOSOUSA-N 0 0 315.369 2.880 3 10 DFCFRN CCOC(=O)[C@H](NC(=O)c1ccc(/N=N/N(C)C)cc1)C(C)C ZINC000017217829 182080266 /nfs/dbraw/zinc/08/02/66/182080266.db2.gz XQUIYEIYSSJMAB-IWHJNQCMSA-N 0 0 320.393 2.564 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1F ZINC000043023318 183330598 /nfs/dbraw/zinc/33/05/98/183330598.db2.gz WMFOJSRDGWZYSC-UHFFFAOYSA-N 0 0 321.691 2.687 1 10 in-vitro DFCFRN COC(=O)c1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O ZINC000095581298 185380928 /nfs/dbraw/zinc/38/09/28/185380928.db2.gz CFRWXSCXOKTHKE-UHFFFAOYSA-N 0 0 319.316 2.537 1 10 DFCFRN CCOC(=O)[C@@H](NC(=O)c1ccc(/N=N/N(C)C)cc1)C(C)C ZINC000017217826 182080173 /nfs/dbraw/zinc/08/01/73/182080173.db2.gz XQUIYEIYSSJMAB-HLAUDOPJSA-N 0 0 320.393 2.564 1 10 DFCFRN COc1ccc(/C=C\c2cc(O)c(OC)c(OC)c2)c(O)c1O ZINC000043059742 183332547 /nfs/dbraw/zinc/33/25/47/183332547.db2.gz LCDMBYQBDZLNQJ-PLNGDYQASA-N 0 0 318.325 3.000 1 10 DFCFRN O=C1c2cccc(O)c2C2=N[C@H](CCCCO)Oc3cccc1c32 ZINC000096937628 185392891 /nfs/dbraw/zinc/39/28/91/185392891.db2.gz QVCZBMZMICRYNO-HNNXBMFYSA-N 0 0 323.348 2.655 1 10 DFCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCCO ZINC000013652357 181874165 /nfs/dbraw/zinc/87/41/65/181874165.db2.gz IXPRAKDVTURUCF-UHFFFAOYSA-N 0 0 319.360 2.985 1 10 DFCFRN CCn1c2c(c3ccccc3c1=O)C(=O)c1cc3c(cc1-2)OCO3 ZINC000028460691 182524240 /nfs/dbraw/zinc/52/42/40/182524240.db2.gz RSGQNTXPLZQTCP-UHFFFAOYSA-N 0 0 319.316 2.962 1 10 DFCFRN O=c1oc(Oc2ccc(Cl)cc2)nn1-c1ccc(O)c(O)c1 ZINC000043206281 183344486 /nfs/dbraw/zinc/34/44/86/183344486.db2.gz NLWUQNVDUOHGIP-UHFFFAOYSA-N 0 0 320.688 2.682 1 10 in-vitro DFCFRN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)OCC)N2 ZINC000004140553 181078488 /nfs/dbraw/zinc/07/84/88/181078488.db2.gz FJJLPVNOCGEDMO-WOSRLPQWSA-N 0 0 315.369 2.880 1 10 DFCFRN COc1ccc(/N=N/c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000006484623 181345156 /nfs/dbraw/zinc/34/51/56/181345156.db2.gz BSLAOCJVMOGUKX-WUKNDPDISA-N 0 0 321.358 2.767 1 10 DFCFRN CC1=NN(C(=O)Cc2ccccc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000017218460 182079913 /nfs/dbraw/zinc/07/99/13/182079913.db2.gz QRIGOGMCMBHXSL-BOPFTXTBSA-N 0 0 320.348 2.763 1 10 DFCFRN CN1CCc2cc3c(c4c2[C@@H]1Cc1cc(O)c(O)cc1-4)OCO3 ZINC000095099641 560062249 /nfs/dbraw/zinc/06/22/49/560062249.db2.gz CLMZZZSMLRGUJI-LBPRGKRZSA-N 0 0 311.337 2.579 1 10 biogenic,in-vitro DFCFRN Cc1nc2ccc(C)cn2c1C(=O)NCc1ccc(N(C)C)cc1 ZINC000096917486 185391417 /nfs/dbraw/zinc/39/14/17/185391417.db2.gz PRJGSODPEJDTAJ-UHFFFAOYSA-N 0 0 322.412 2.947 1 10 DFCFRN O=C(CCc1ccccc1)C[C@H](O)CCc1ccc(O)c(O)c1 ZINC000070455139 290912004 /nfs/dbraw/zinc/91/20/04/290912004.db2.gz SYRQDRMPFUJWII-QGZVFWFLSA-N 0 0 314.381 2.983 1 10 biogenic,in-vitro DFCFRN CC[C@H](O)[C@@H]1Cc2c(c3c(cc2C)C(=O)c2ccccc2C3=O)O1 ZINC000005887291 181293121 /nfs/dbraw/zinc/29/31/21/181293121.db2.gz XCZPSKZKNPMOFK-HOTGVXAUSA-N 0 0 322.360 2.845 1 10 DFCFRN O=C(/C=C/c1ccc(O)c(O)c1)O/C=C\c1ccc(O)c(O)c1 ZINC000033830800 560088765 /nfs/dbraw/zinc/08/87/65/560088765.db2.gz GFZFUVWXGQWUGX-DGEKEWMVSA-N 0 0 314.293 2.736 1 10 biogenic,in-vitro DFCFRN Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 ZINC000072123082 191041870 /nfs/dbraw/zinc/04/18/70/191041870.db2.gz AGULWCWMDMKUSF-AWEZNQCLSA-N 0 0 321.423 2.950 1 10 DFCFRN CCOC(=O)c1sc2c(c1N)c1c(c3nncn32)CCCC1 ZINC000066112645 184390480 /nfs/dbraw/zinc/39/04/80/184390480.db2.gz SPMWAEYMXZJHFM-UHFFFAOYSA-N 0 0 316.386 2.582 1 10 DFCFRN Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 ZINC000072123083 191041377 /nfs/dbraw/zinc/04/13/77/191041377.db2.gz AGULWCWMDMKUSF-CQSZACIVSA-N 0 0 321.423 2.950 1 10 DFCFRN Oc1ccc(Br)cc1Cn1nnc2ccccc21 ZINC000004983290 181184148 /nfs/dbraw/zinc/18/41/48/181184148.db2.gz PITAMJJXABZOQK-UHFFFAOYSA-N 0 0 304.147 2.948 3 10 DFCFRN CCn1cc(C(N)=O)c(=O)c2ccc(-c3cnc(C)s3)cc21 ZINC000006425924 181340044 /nfs/dbraw/zinc/34/00/44/181340044.db2.gz XNPWFTKULFVXEN-UHFFFAOYSA-N 0 0 313.382 2.552 1 10 DFCFRN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)OCC)N2 ZINC000104241397 193994074 /nfs/dbraw/zinc/99/40/74/193994074.db2.gz FJJLPVNOCGEDMO-XEZPLFJOSA-N 0 0 315.369 2.880 1 10 DFCFRN CNc1[nH]c(=O)[nH]c(=O)c1N=Nc1cc(Cl)ccc1Cl ZINC000096892594 185390404 /nfs/dbraw/zinc/39/04/04/185390404.db2.gz OVEGSKXJSWZKPL-ZCXUNETKSA-N 0 0 314.132 2.827 1 10 DFCFRN COc1cc2occ(-c3ccc(O)c(O)c3)c(=O)c2cc1OC ZINC000064573587 184300635 /nfs/dbraw/zinc/30/06/35/184300635.db2.gz KUNCGTYSPIQFJV-UHFFFAOYSA-N 0 0 314.293 2.888 1 10 DFCFRN O=C(c1cc2c(o1)C(=O)c1ccccc1C2=O)c1cccnc1 ZINC000095552629 185379256 /nfs/dbraw/zinc/37/92/56/185379256.db2.gz YBYJPMVJWIFATD-UHFFFAOYSA-N 0 0 303.273 2.681 1 10 DFCFRN CNC(=O)CCC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000095614988 185382823 /nfs/dbraw/zinc/38/28/23/185382823.db2.gz NTSUYUWERKMXIY-UHFFFAOYSA-N 0 0 302.349 2.942 1 10 DFCFRN COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)c(OC)c1O ZINC000014645778 181963294 /nfs/dbraw/zinc/96/32/94/181963294.db2.gz FKSLFBLGVHYQCL-SNVBAGLBSA-N 0 0 318.325 2.539 1 10 DFCFRN COc1ccc(C2=Cc3cc(O)c(O)cc3OC2)c(OC)c1O ZINC000014645858 560223569 /nfs/dbraw/zinc/22/35/69/560223569.db2.gz SSQZVXWYVVNXKO-UHFFFAOYSA-N 0 0 316.309 2.754 1 10 in-vitro DFCFRN CN1c2ccc(N)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095555477 185379620 /nfs/dbraw/zinc/37/96/20/185379620.db2.gz LIXTYEKQWKIPSL-GOSISDBHSA-N 0 0 318.380 2.897 1 10 DFCFRN O=C1c2c(cc(O)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1 ZINC000095563866 185380355 /nfs/dbraw/zinc/38/03/55/185380355.db2.gz BXVLAASPBZGLQH-UHFFFAOYSA-N 0 0 323.707 2.752 1 10 DFCFRN COc1cc2c(cc1O)O[C@@H](c1ccc(O)c(O)c1)CC2=O ZINC000014728370 560225281 /nfs/dbraw/zinc/22/52/81/560225281.db2.gz LHUSIUJRMSQNJO-CQSZACIVSA-N 0 0 302.282 2.519 1 10 biogenic,in-vitro DFCFRN COC(=O)[C@@H]1COC(c2cc(C)n(-c3ccc(F)cc3)c2C)=N1 ZINC000095614982 185382725 /nfs/dbraw/zinc/38/27/25/185382725.db2.gz RIWRQJDQRQUGKI-HNNXBMFYSA-N 0 0 316.332 2.552 1 10 DFCFRN C[C@H](O)Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000072177387 191071407 /nfs/dbraw/zinc/07/14/07/191071407.db2.gz IDNWAODDIGXQGB-NSHDSACASA-N 0 0 305.333 2.594 1 10 DFCFRN COc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1ccccc1C3=O ZINC000073222966 191294486 /nfs/dbraw/zinc/29/44/86/191294486.db2.gz NCWBQAPJWAXKJY-UHFFFAOYSA-N 0 0 319.316 2.926 1 10 DFCFRN COc1cc2c3c(c1[N+](=O)[O-])C(=O)c1ccccc1C3=NCC2 ZINC000066100907 184389006 /nfs/dbraw/zinc/38/90/06/184389006.db2.gz ZJEICCBPRLYBQU-UHFFFAOYSA-N 0 0 308.293 2.541 1 10 DFCFRN COc1cc([C@@H]2Oc3c(O)c(O)cc(O)c3CC2=O)ccc1O ZINC000100076884 560053502 /nfs/dbraw/zinc/05/35/02/560053502.db2.gz WAEVERGFBDIDOH-HNNXBMFYSA-N 0 0 318.281 2.550 1 10 biogenic,in-vitro DFCFRN Cc1cc2c(c3c1O[C@@H](C(C)(C)O)C3)C(=O)c1ccccc1C2=O ZINC000013383134 290912008 /nfs/dbraw/zinc/91/20/08/290912008.db2.gz FUYVCITUFJCEBT-OAHLLOKOSA-N 0 0 322.360 2.845 1 10 biogenic,in-vitro DFCFRN COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000098081878 193783941 /nfs/dbraw/zinc/78/39/41/193783941.db2.gz RLVDRXRKQYHBGF-VQHVLOKHSA-N 0 0 313.309 2.536 1 10 DFCFRN O=C(Nc1nc2ccc(O)cc2s1)c1cccc(O)c1O ZINC000040567163 183103956 /nfs/dbraw/zinc/10/39/56/183103956.db2.gz XCCPMZRKXGKEID-UHFFFAOYSA-N 0 0 302.311 2.665 1 10 DFCFRN COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1C ZINC000014761166 560225636 /nfs/dbraw/zinc/22/56/36/560225636.db2.gz IEWYZZQKRHHVND-UHFFFAOYSA-N 0 0 314.293 2.894 1 10 biogenic,in-vitro DFCFRN O=C1c2ccc(Br)cc2C(=O)c2cc(O)c(O)cc21 ZINC000095576827 185380813 /nfs/dbraw/zinc/38/08/13/185380813.db2.gz KYLYKQAFRDSXIV-UHFFFAOYSA-N 0 0 319.110 2.636 1 10 DFCFRN O=C(/C=C/c1ccc(O)c(O)c1)O/C=C/c1cc(O)cc(O)c1 ZINC000085493793 290912005 /nfs/dbraw/zinc/91/20/05/290912005.db2.gz FOWPKLFOIDTRMY-WCOVXTEMSA-N 0 0 314.293 2.736 1 10 biogenic,in-vitro DFCFRN CNC1=NC(=O)C(=Cc2cnn(-c3ccc(F)cc3)c2C)S1 ZINC000073386492 191311342 /nfs/dbraw/zinc/31/13/42/191311342.db2.gz NPYKTDNPVWWGGP-QPEQYQDCSA-N 0 0 316.361 2.510 1 10 DFCFRN CC1=NN(C(=O)Cc2ccccc2)C(=O)/C1=C\c1ccccc1O ZINC000017218448 182079990 /nfs/dbraw/zinc/07/99/90/182079990.db2.gz GZGQOCYODSZNHY-VBKFSLOCSA-N 0 0 320.348 2.763 1 10 DFCFRN Cc1cc(=O)c2ccc3c(c2o1)C(=O)c1c(O)cccc1C3=O ZINC000029038286 182549119 /nfs/dbraw/zinc/54/91/19/182549119.db2.gz GDTVNWYCKSOBLL-UHFFFAOYSA-N 0 0 306.273 2.582 1 10 DFCFRN CC(=O)c1c2c(n3cccc(Cl)c13)C(=O)c1ncccc1C2=O ZINC000040379793 183057857 /nfs/dbraw/zinc/05/78/57/183057857.db2.gz CLKMBGAACOYRLO-UHFFFAOYSA-N 0 0 324.723 2.966 1 10 DFCFRN CC1(C)CC(=O)c2c(ncc3c2C(=O)c2cccc(O)c2C3=O)C1 ZINC000040393318 183060627 /nfs/dbraw/zinc/06/06/27/183060627.db2.gz WPNFEIJVRLXJER-UHFFFAOYSA-N 0 0 321.332 2.718 1 10 DFCFRN O=C(c1noc2c1C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000045349710 183499888 /nfs/dbraw/zinc/49/98/88/183499888.db2.gz HGXZMYBABPDKNN-UHFFFAOYSA-N 0 0 303.273 2.681 1 10 DFCFRN COc1cc2c(cc1OC)OC[C@H](c1ccc(O)c(O)c1)C2 ZINC000064573492 184300620 /nfs/dbraw/zinc/30/06/20/184300620.db2.gz SEOYNUPLUOEVNT-GFCCVEGCSA-N 0 0 302.326 2.834 1 10 DFCFRN CC(=O)N1N=C(c2ccc(O)cc2O)C[C@@H]1c1cccc(O)c1 ZINC000095590910 185381986 /nfs/dbraw/zinc/38/19/86/185381986.db2.gz BMRZTRKGKVEFJG-MRXNPFEDSA-N 0 0 312.325 2.501 1 10 DFCFRN O=C1CS[C@@H](c2ccc(O)cc2O)N1c1ccc(O)cc1 ZINC000096915206 185391270 /nfs/dbraw/zinc/39/12/70/185391270.db2.gz ALWYCZLPKGRJMZ-HNNXBMFYSA-N 0 0 303.339 2.582 1 10 DFCFRN CC[C@@H](O)[C@H]1Cc2c(c3c(cc2C)C(=O)c2ccccc2C3=O)O1 ZINC000005887311 181293130 /nfs/dbraw/zinc/29/31/30/181293130.db2.gz XCZPSKZKNPMOFK-HZPDHXFCSA-N 0 0 322.360 2.845 1 10 DFCFRN Oc1ccc(Cc2cc(O)c(O)cc2Br)cc1O ZINC000040424734 183065391 /nfs/dbraw/zinc/06/53/91/183065391.db2.gz KMDCNITUEFJJNH-UHFFFAOYSA-N 0 0 311.131 2.862 1 10 DFCFRN O=C1c2c(ccc(O)c2O)CN1Cc1c(F)ccc(F)c1F ZINC000042922968 183319049 /nfs/dbraw/zinc/31/90/49/183319049.db2.gz UCHNDNMCLRHSMM-UHFFFAOYSA-N 0 0 309.243 2.671 1 10 DFCFRN CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(O)c(O)c1 ZINC000095590469 185381957 /nfs/dbraw/zinc/38/19/57/185381957.db2.gz AXDYOHZVYWMBOG-OAHLLOKOSA-N 0 0 312.325 2.501 1 10 DFCFRN O=C1c2nnn(Cc3cccc(Cl)c3)c2C(=O)c2ccccc21 ZINC000000384286 180773356 /nfs/dbraw/zinc/77/33/56/180773356.db2.gz LOEIQXYQYANYTH-UHFFFAOYSA-N 0 0 323.739 2.755 1 10 DFCFRN COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2O)N1 ZINC000073278767 191299995 /nfs/dbraw/zinc/29/99/95/191299995.db2.gz XAVCGIXOYOYBPX-WBVHZDCISA-N 0 0 322.364 2.650 1 10 DFCFRN CC1(C)C(=O)c2c3c(c4c5ccccc5[nH]c4c2C1=O)C(=O)NC3 ZINC000029124062 182551993 /nfs/dbraw/zinc/55/19/93/182551993.db2.gz AWMXYBMLNPKQHR-UHFFFAOYSA-N 0 0 318.332 2.970 1 10 DFCFRN Nc1ccc(C[C@@H]([NH3+])c2csc([N-]c3ncccn3)n2)cc1 ZINC000061897145 184193722 /nfs/dbraw/zinc/19/37/22/184193722.db2.gz QCAXBFJHQPBNGN-GFCCVEGCSA-N 0 0 312.402 2.501 3 10 DFCFRN Oc1ccc(-c2nnc(-c3ccc(O)c(O)c3)s2)c(O)c1 ZINC000095590234 185382162 /nfs/dbraw/zinc/38/21/62/185382162.db2.gz WCWJMCVRJVZEQB-UHFFFAOYSA-N 0 0 302.311 2.695 1 10 DFCFRN CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(O)c(O)c1 ZINC000095588412 185381913 /nfs/dbraw/zinc/38/19/13/185381913.db2.gz YZFZPKWYYSHLAW-CQSZACIVSA-N 0 0 312.325 2.501 1 10 DFCFRN CCN(C)Cc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1 ZINC000095591178 185382266 /nfs/dbraw/zinc/38/22/66/185382266.db2.gz WWXKIYNBYXFAJS-UHFFFAOYSA-N 0 0 319.364 2.790 1 10 DFCFRN CNC1=NC(=O)C(=Cc2ccn(-c3ccccc3F)c2)S1 ZINC000073140548 191283002 /nfs/dbraw/zinc/28/30/02/191283002.db2.gz FQHJLQAZAHQQIZ-JYRVWZFOSA-N 0 0 301.346 2.806 1 10 DFCFRN COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O)cc(O)c1O ZINC000003954302 181058888 /nfs/dbraw/zinc/05/88/88/181058888.db2.gz AFOLOMGWVXKIQL-UHFFFAOYSA-O 0 0 317.273 2.918 1 10 in-man,metabolite DFCFRN O=C1c2[nH]cc3c2C(=NCC3)c2c(-c3ccc(O)cc3)c[nH]c21 ZINC000014824223 181972234 /nfs/dbraw/zinc/97/22/34/181972234.db2.gz YEAXSAGTEKAYBH-UHFFFAOYSA-N 0 0 303.321 2.653 1 10 DFCFRN Cc1cc(C)n(-c2cc(NCc3ccc(N(C)C)cc3)ncn2)n1 ZINC000021713560 182284673 /nfs/dbraw/zinc/28/46/73/182284673.db2.gz DTLQHHNKYBVQAT-UHFFFAOYSA-N 0 0 322.416 2.957 2 10 DFCFRN O=[N+]([O-])c1cnc(Sc2nc3cc([N+](=O)[O-])ccc3[nH]2)s1 ZINC000040914845 183147769 /nfs/dbraw/zinc/14/77/69/183147769.db2.gz SHCVDDMBCPQDHD-UHFFFAOYSA-N 0 0 323.315 2.987 1 10 DFCFRN O=C1c2ccc3cc(CO)cc(O)c3c2C(=O)c2cccc(O)c21 ZINC000004654728 560199071 /nfs/dbraw/zinc/19/90/71/560199071.db2.gz QPPVCGOBYRQSAG-UHFFFAOYSA-N 0 0 320.300 2.519 1 10 in-vitro DFCFRN O=c1nc(-c2ccc(O)c(O)c2)[nH]c2sc3c(c21)CCC3 ZINC000096907906 185390847 /nfs/dbraw/zinc/39/08/47/185390847.db2.gz IMKAGIWATGZXJM-UHFFFAOYSA-N 0 0 300.339 2.552 1 10 DFCFRN CC(=O)N1N=C(c2ccccc2)O[C@@H]1c1ccc(N(C)C)cc1 ZINC000072179176 191070485 /nfs/dbraw/zinc/07/04/85/191070485.db2.gz NMFSLQRXZQYPEH-GOSISDBHSA-N 0 0 309.369 2.992 1 10 DFCFRN CC(=O)N1N=C(c2ccccc2)O[C@H]1c1ccc(N(C)C)cc1 ZINC000072179175 191071074 /nfs/dbraw/zinc/07/10/74/191071074.db2.gz NMFSLQRXZQYPEH-SFHVURJKSA-N 0 0 309.369 2.992 1 10 DFCFRN Cc1cc(C(=O)OC(C)(C)C(N)=O)c(C)n1-c1ccc(F)cc1 ZINC000095615481 185382535 /nfs/dbraw/zinc/38/25/35/185382535.db2.gz LODBHTKIGFXDSJ-UHFFFAOYSA-N 0 0 318.348 2.654 1 10 DFCFRN O=C1Nc2c3ccccc3oc(=O)c2[C@@H](c2ccccc2O)N1 ZINC000096931707 185392491 /nfs/dbraw/zinc/39/24/91/185392491.db2.gz BXUPUZUBQTWZRM-CQSZACIVSA-N 0 0 308.293 2.723 1 10 DFCFRN O=C(/C=C/c1ccc(O)c(O)c1)O/C=C/c1ccc(O)c(O)c1 ZINC000013340519 290912001 /nfs/dbraw/zinc/91/20/01/290912001.db2.gz GFZFUVWXGQWUGX-ZICOWINBSA-N 0 0 314.293 2.736 1 10 endogenous,in-man DFCFRN O=C(/C=C/c1ccc(O)c(O)c1)O/C=C\c1cc(O)cc(O)c1 ZINC000013340524 290912003 /nfs/dbraw/zinc/91/20/03/290912003.db2.gz FOWPKLFOIDTRMY-YXPGJMBHSA-N 0 0 314.293 2.736 1 10 biogenic,in-vitro DFCFRN O=C1c2ccccc2C(=O)C1(CO)c1ccc(OC(F)F)cc1 ZINC000000497902 180808149 /nfs/dbraw/zinc/80/81/49/180808149.db2.gz MGLURQYYNWNFQF-UHFFFAOYSA-N 0 0 318.275 2.597 3 10 DFCFRN COc1ccc2nc3cccc([N+](=O)[O-])c3c(NCCO)c2c1 ZINC000005940416 181299169 /nfs/dbraw/zinc/29/91/69/181299169.db2.gz QKERPOLKEQREML-UHFFFAOYSA-N 0 0 313.313 2.709 1 10 DFCFRN Cc1noc(-c2cccnc2)c1C(=O)NCCc1ccc(N)cc1 ZINC000022639550 182329532 /nfs/dbraw/zinc/32/95/32/182329532.db2.gz QRYAVKUFUMIBJG-UHFFFAOYSA-N 0 0 322.368 2.600 2 10 DFCFRN COCc1cc(Br)c(O)c(O)c1Br ZINC000040846781 183140833 /nfs/dbraw/zinc/14/08/33/183140833.db2.gz LKDDAIQKJIAYPD-UHFFFAOYSA-N 0 0 311.957 2.769 1 10 DFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1 ZINC000043011297 183327640 /nfs/dbraw/zinc/32/76/40/183327640.db2.gz GIWDZOFKUWCBCJ-UHFFFAOYSA-N 0 0 303.701 2.547 1 10 DFCFRN Nc1ccc(C[C@H]([NH3+])c2csc([N-]c3ncccn3)n2)cc1 ZINC000061897146 184193767 /nfs/dbraw/zinc/19/37/67/184193767.db2.gz QCAXBFJHQPBNGN-LBPRGKRZSA-N 0 0 312.402 2.501 3 10 DFCFRN O=c1[nH]c2c(ccc3cc4c(cc32)OCO4)c2cc(O)c(O)cc12 ZINC000095485910 560061793 /nfs/dbraw/zinc/06/17/93/560061793.db2.gz MVKJGDVWUACEIG-UHFFFAOYSA-N 0 0 321.288 2.974 1 10 biogenic,in-vitro DFCFRN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=Cc1ccco1 ZINC000096922570 185391741 /nfs/dbraw/zinc/39/17/41/185391741.db2.gz XNMPHWYNUPTLKW-UVTDQMKNSA-N 0 0 310.309 2.629 1 10 DFCFRN Oc1cc2[nH]c3c(c2cc1O)c(Br)cc(O)c3O ZINC000003834098 181047886 /nfs/dbraw/zinc/04/78/86/181047886.db2.gz DXWSNAMLCDXRDY-UHFFFAOYSA-N 0 0 310.103 2.906 1 10 DFCFRN O=C1c2cccc(O)c2C2=N[C@@H](CCCCO)Oc3cccc1c32 ZINC000096937629 185393042 /nfs/dbraw/zinc/39/30/42/185393042.db2.gz QVCZBMZMICRYNO-OAHLLOKOSA-N 0 0 323.348 2.655 1 10 DFCFRN C[C@H](CO)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000072141431 191048997 /nfs/dbraw/zinc/04/89/97/191048997.db2.gz VKQOSPOBYGWWCF-LLVKDONJSA-N 0 0 305.333 2.766 1 10 DFCFRN COc1cccc2c1C(=O)c1c(-c3ccncc3)noc1C2=O ZINC000084725553 192461617 /nfs/dbraw/zinc/46/16/17/192461617.db2.gz XCGSCVKPCIDIRC-UHFFFAOYSA-N 0 0 306.277 2.521 1 10 DFCFRN O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(F)c1F ZINC000043011312 183327506 /nfs/dbraw/zinc/32/75/06/183327506.db2.gz JXDHAQHESHLIOQ-UHFFFAOYSA-N 0 0 309.243 2.671 1 10 DFCFRN