smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(OC)c1OC ZINC000040405395 205069708 /nfs/dbraw/zinc/06/97/08/205069708.db2.gz GILGMPPUIZRTIR-UHFFFAOYSA-N 0 0 374.345 2.906 1 10 FFCFRN CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N(C)C)cc1)n2CCO ZINC000103226366 205988465 /nfs/dbraw/zinc/98/84/65/205988465.db2.gz DGJWFIOKCCVGQF-UHFFFAOYSA-N 0 0 353.422 2.938 1 10 FFCFRN COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H](C)C(=O)c1ccc(O)c(O)c1 ZINC000040862089 205082526 /nfs/dbraw/zinc/08/25/26/205082526.db2.gz WFYNUIGRICUJRJ-XLFHBGCDSA-N 0 0 358.346 2.846 1 10 FFCFRN Cn1c2ccc(O)c(Cn3ccnc3)c2nc1C[S@@](=O)c1ccccc1 ZINC000064560670 205300042 /nfs/dbraw/zinc/30/00/42/205300042.db2.gz BFWIREJKWZUVMO-SANMLTNESA-N 0 0 366.446 2.832 1 10 FFCFRN COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(O)c2)ccc1O ZINC000070455141 291061671 /nfs/dbraw/zinc/06/16/71/291061671.db2.gz ZKZSLTBRRQHKHZ-MRXNPFEDSA-N 0 0 360.406 2.698 1 10 biogenic,in-vitro FFCFRN O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Oc2ccc(F)cc2)CC1 ZINC000036294491 205008851 /nfs/dbraw/zinc/00/88/51/205008851.db2.gz UXXCDCCXBFKDNG-UHFFFAOYSA-N 0 0 371.368 2.797 1 10 FFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)c(F)c(F)c(F)c1F ZINC000043075097 205099479 /nfs/dbraw/zinc/09/94/79/205099479.db2.gz MARLTZRHLVAOFM-UHFFFAOYSA-N 0 0 359.206 2.590 1 10 FFCFRN COc1cc(O)c2c(=O)c3ccc(O)c(O)c3oc2c1CCC(C)(C)O ZINC000014763056 560225749 /nfs/dbraw/zinc/22/57/49/560225749.db2.gz KWHHTRSOMASIJT-UHFFFAOYSA-N 0 0 360.362 2.775 1 10 biogenic,in-vitro FFCFRN CCN1C(=O)C(=Cc2cn(C(C)=O)c3ccccc23)C(=O)N(CC)C1=S ZINC000013487544 204532650 /nfs/dbraw/zinc/53/26/50/204532650.db2.gz KBOIVQPGUYETOB-UHFFFAOYSA-N 0 0 369.446 2.680 1 10 FFCFRN COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H](C)C(=O)c1ccc(O)c(O)c1 ZINC000040862085 205083558 /nfs/dbraw/zinc/08/35/58/205083558.db2.gz WFYNUIGRICUJRJ-VVVCHXIZSA-N 0 0 358.346 2.846 1 10 FFCFRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1[C@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000103287917 209252364 /nfs/dbraw/zinc/25/23/64/209252364.db2.gz SOBYUXMRNYFSBC-HUUCEWRRSA-N 0 0 358.281 2.790 1 10 FFCFRN O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Br)c1 ZINC000043077144 208300441 /nfs/dbraw/zinc/30/04/41/208300441.db2.gz BHKHSUNLTOLTSK-UHFFFAOYSA-N 0 0 366.142 2.796 1 10 FFCFRN CCOC(=O)c1ccc(N=CC2C(=O)OC(C)(C)OC2=O)cc1Cl ZINC000045386759 208332245 /nfs/dbraw/zinc/33/22/45/208332245.db2.gz PPCRSUJBVLOQQR-UHFFFAOYSA-N 0 0 353.758 2.649 1 10 FFCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000103067209 209245998 /nfs/dbraw/zinc/24/59/98/209245998.db2.gz NJEVFIZDLZLLAX-AWEZNQCLSA-N 0 0 363.329 2.886 1 10 FFCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000103069611 209245232 /nfs/dbraw/zinc/24/52/32/209245232.db2.gz DZIFMRSDYXIQKJ-AWEZNQCLSA-N 0 0 363.329 2.886 1 10 FFCFRN O=C1C(=O)c2c(nc3ncnn3c2-c2ccc([N+](=O)[O-])cc2)-c2ccccc21 ZINC000096917422 209161222 /nfs/dbraw/zinc/16/12/22/209161222.db2.gz JKYILSGMHHURKL-UHFFFAOYSA-N 0 0 371.312 2.746 1 10 FFCFRN CCOC(=O)[C@@H](C(C)C)N1C(=O)[C@H](C)S[C@@H]1c1cccc(OC)c1O ZINC000026966062 207923831 /nfs/dbraw/zinc/92/38/31/207923831.db2.gz OHLFHIOUEVQOOH-FABXCBLPSA-N 0 0 367.467 2.951 1 10 FFCFRN COc1ccc(N2CCN(Cc3cnc4cc(C)nc(C)n34)CC2)cc1 ZINC000043078532 132950209 /nfs/dbraw/zinc/95/02/09/132950209.db2.gz GRGGCSOXPGDXHE-UHFFFAOYSA-N 0 0 351.454 2.677 1 10 FFCFRN O=C1c2oc3cc(O)c(O)cc3c2C(=O)c2oc3cc(O)c(O)cc3c21 ZINC000014765869 571722751 /nfs/dbraw/zinc/72/27/51/571722751.db2.gz PDICCECAPKBDBB-UHFFFAOYSA-N 0 0 352.254 2.777 1 10 endogenous,in-man FFCFRN NC(=O)N[C@H]1CCCOc2cc3c(c(O)c21)C(=O)C[C@@H](c1ccccc1)O3 ZINC000013385548 291064274 /nfs/dbraw/zinc/06/42/74/291064274.db2.gz GGHPIOMRAOLYGI-JSGCOSHPSA-N 0 0 368.389 2.981 1 10 biogenic,in-vitro FFCFRN CCOc1ccc([C@H]2CC(=O)NC(NC(=O)c3cccc(F)c3)=N2)cc1 ZINC000006870126 207174191 /nfs/dbraw/zinc/17/41/91/207174191.db2.gz PKLYVQORGGXEAP-MRXNPFEDSA-N 0 0 355.369 2.571 1 10 FFCFRN COc1cc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)c(OC)cc1O ZINC000014436597 291061278 /nfs/dbraw/zinc/06/12/78/291061278.db2.gz HPDHWLHTEDKQKQ-UHFFFAOYSA-N 0 0 360.318 2.603 1 10 biogenic,in-vitro FFCFRN CCOC(=O)CNc1ccc2c3c(n(C)c(=O)c2c1)-c1ccccc1C3=O ZINC000095593197 209083629 /nfs/dbraw/zinc/08/36/29/209083629.db2.gz OMLYGEAZQULWPI-UHFFFAOYSA-N 0 0 362.385 2.725 1 10 FFCFRN COCCNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952437 211150728 /nfs/dbraw/zinc/15/07/28/211150728.db2.gz VJGAKJQVVIUXHA-YWPYICTPSA-N 0 0 356.344 2.802 3 10 FFCFRN O=C(c1n[nH]c2c1CCC2)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071295327 221342076 /nfs/dbraw/zinc/34/20/76/221342076.db2.gz FOQSVLDJVDVXNU-GOSISDBHSA-N 0 0 373.416 2.991 1 10 FFCFRN CCOC(=O)CCCn1cc(Br)c2cc(O)c(O)cc2c1=O ZINC000013800919 211060146 /nfs/dbraw/zinc/06/01/46/211060146.db2.gz QJWJIDZOQONWRO-UHFFFAOYSA-N 0 0 370.199 2.519 1 10 FFCFRN CCCOc1ccc(N(C)C)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1 ZINC000013755576 211058522 /nfs/dbraw/zinc/05/85/22/211058522.db2.gz ALYKWZQKEAKZMJ-UHFFFAOYSA-N 0 0 355.442 2.970 1 10 FFCFRN CCN1C(=O)C(=Cc2cc(Br)cs2)C(=O)N(CC)C1=S ZINC000013487546 211036293 /nfs/dbraw/zinc/03/62/93/211036293.db2.gz DKOPNTFYHOODBF-UHFFFAOYSA-N 0 0 373.297 2.890 1 10 FFCFRN CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1 ZINC000064448993 212039314 /nfs/dbraw/zinc/03/93/14/212039314.db2.gz RJUBFOQLBWMFNX-UHFFFAOYSA-N 0 0 371.365 2.613 1 10 FFCFRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@H]1[C@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000103287922 222331658 /nfs/dbraw/zinc/33/16/58/222331658.db2.gz SOBYUXMRNYFSBC-CABCVRRESA-N 0 0 358.281 2.790 1 10 FFCFRN COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1OC ZINC000040918286 211764773 /nfs/dbraw/zinc/76/47/73/211764773.db2.gz LKKLVMXAJXQJNO-UHFFFAOYSA-N 0 0 374.345 2.906 1 10 FFCFRN O=C1c2ccccc2C(=O)C1=C1C[C@@H](c2ccccc2[N+](=O)[O-])NC(=O)N1 ZINC000103071300 222321366 /nfs/dbraw/zinc/32/13/66/222321366.db2.gz AFIZZSINUVMORC-ZDUSSCGKSA-N 0 0 363.329 2.886 1 10 FFCFRN COc1cc(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1O ZINC000064361422 212037104 /nfs/dbraw/zinc/03/71/04/212037104.db2.gz LWXGUFDXYVRIEC-AWEZNQCLSA-N 0 0 358.394 2.865 1 10 FFCFRN COCCNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000059888804 212019163 /nfs/dbraw/zinc/01/91/63/212019163.db2.gz VJGAKJQVVIUXHA-SLEUVZQESA-N 0 0 356.344 2.802 3 10 FFCFRN COCCNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000059888801 212018130 /nfs/dbraw/zinc/01/81/30/212018130.db2.gz VJGAKJQVVIUXHA-HUBLWGQQSA-N 0 0 356.344 2.802 1 10 FFCFRN CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 ZINC000013862827 211064021 /nfs/dbraw/zinc/06/40/21/211064021.db2.gz ZSXXRDOSSHHHJO-UHFFFAOYSA-N 0 0 365.385 2.804 1 10 FFCFRN COc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N)cc4)nc32)cc1 ZINC000096933680 222142542 /nfs/dbraw/zinc/14/25/42/222142542.db2.gz SUEFUBDCBOJENJ-UHFFFAOYSA-N 0 0 360.377 2.510 1 10 FFCFRN O=S(=O)(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21 ZINC000001916190 210375444 /nfs/dbraw/zinc/37/54/44/210375444.db2.gz KLGNLOILGBXFQG-UHFFFAOYSA-N 0 0 371.370 2.854 1 10 FFCFRN COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(OC)c1O ZINC000014436902 220124556 /nfs/dbraw/zinc/12/45/56/220124556.db2.gz GQZQQAWVTXTUJX-UHFFFAOYSA-N 0 0 360.318 2.603 1 10 FFCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000103067211 222319047 /nfs/dbraw/zinc/31/90/47/222319047.db2.gz NJEVFIZDLZLLAX-CQSZACIVSA-N 0 0 363.329 2.886 1 10 FFCFRN O=C1C(=O)c2c(nc3ncnn3c2-c2cccc([N+](=O)[O-])c2)-c2ccccc21 ZINC000096917773 222139386 /nfs/dbraw/zinc/13/93/86/222139386.db2.gz HLXJBSGAWAJLKQ-UHFFFAOYSA-N 0 0 371.312 2.746 1 10 FFCFRN COCCNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000015952435 220173457 /nfs/dbraw/zinc/17/34/57/220173457.db2.gz VJGAKJQVVIUXHA-LALPHHSUSA-N 0 0 356.344 2.802 3 10 FFCFRN COCCNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000015952436 220173939 /nfs/dbraw/zinc/17/39/39/220173939.db2.gz VJGAKJQVVIUXHA-JMSVASOKSA-N 0 0 356.344 2.802 1 10 FFCFRN CCOC(=O)c1c(C)[nH]c2c1c(C[NH+](C)C)c([O-])c1nc(C)c(C)nc21 ZINC000031905908 220647018 /nfs/dbraw/zinc/64/70/18/220647018.db2.gz HWJJPPDDMLAFDZ-UHFFFAOYSA-N 0 0 356.426 2.980 1 10 FFCFRN O=C(c1n[nH]c2c1CCC2)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000071295326 221340023 /nfs/dbraw/zinc/34/00/23/221340023.db2.gz FOQSVLDJVDVXNU-SFHVURJKSA-N 0 0 373.416 2.991 1 10 FFCFRN O=C1CSC(=S)N1Cc1nnc(-c2ccccc2Br)o1 ZINC000103265654 222330296 /nfs/dbraw/zinc/33/02/96/222330296.db2.gz BSBKWMAQOFJMLI-UHFFFAOYSA-N 0 0 370.253 2.859 1 10 FFCFRN CC[C@H](C)[C@H](C(=O)OC)N1C(=O)CS[C@H]1c1ccc(N(C)C)cc1 ZINC000003639519 219523202 /nfs/dbraw/zinc/52/32/02/219523202.db2.gz FOPDRNIMLFSOGB-VUCTXSBTSA-N 0 0 350.484 2.914 1 10 FFCFRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@H]1[C@@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000103287926 222331844 /nfs/dbraw/zinc/33/18/44/222331844.db2.gz SOBYUXMRNYFSBC-GJZGRUSLSA-N 0 0 358.281 2.790 1 10 FFCFRN C=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1 ZINC000043121253 205100438 /nfs/dbraw/zinc/10/04/38/205100438.db2.gz BXXXUWYBQAPFNF-UHFFFAOYSA-N 0 0 354.391 2.827 1 10 FFCFRN COc1cc2c(c(O)c1CC(=O)C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000014883287 560227352 /nfs/dbraw/zinc/22/73/52/560227352.db2.gz POZKRJDVQGSFPR-UHFFFAOYSA-N 0 0 368.385 2.958 1 10 biogenic,in-vitro FFCFRN Nc1ncnc2c1ncn2Cc1cc(OCC2CCCCC2)cc(O)c1O ZINC000049125126 581100427 /nfs/dbraw/zinc/10/04/27/581100427.db2.gz RAJFCEYNWSQDMP-UHFFFAOYSA-N 0 0 369.425 2.827 1 10 FFCFRN COc1c(C)c(O)c2c(c1OC)OC[C@H](Cc1ccc(O)c(O)c1)C2=O ZINC000013481992 291061287 /nfs/dbraw/zinc/06/12/87/291061287.db2.gz JOUUNPLVSDYEPN-NSHDSACASA-N 0 0 360.362 2.563 1 10 biogenic,in-vitro FFCFRN CC[C@H](C)[C@@H](C(=O)OC)N1C(=O)CS[C@@H]1c1ccc(N(C)C)cc1 ZINC000003639514 204109535 /nfs/dbraw/zinc/10/95/35/204109535.db2.gz FOPDRNIMLFSOGB-AFAVFJNCSA-N 0 0 350.484 2.914 1 10 FFCFRN Nc1ccc(CCn2cnc3c2nc(N)nc3Nc2cccc(N)c2)cc1 ZINC000040395235 205069521 /nfs/dbraw/zinc/06/95/21/205069521.db2.gz ZOXVFMUKMFDFHJ-UHFFFAOYSA-N 0 0 360.425 2.559 1 10 FFCFRN COCCNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169299654 206248521 /nfs/dbraw/zinc/24/85/21/206248521.db2.gz VJGAKJQVVIUXHA-XUJVJEKNSA-N 0 0 356.344 2.802 1 10 FFCFRN C/C(=C\Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O)CO ZINC000095912839 291055473 /nfs/dbraw/zinc/05/54/73/291055473.db2.gz CIJATEIGJFIOPE-GHHPMEKESA-N 0 0 372.373 2.697 1 10 biogenic,in-vitro FFCFRN O=C1C[C@@H](c2ccccc2)Oc2c1c(O)cc(O)c2[C@H]1CCCNC(=O)N1 ZINC000014557681 291064302 /nfs/dbraw/zinc/06/43/02/291064302.db2.gz OPODLFBNKXTLEX-WBMJQRKESA-N 0 0 368.389 2.938 1 10 biogenic,in-vitro FFCFRN COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)c(OC)c3o2)cc1OC ZINC000014437306 571705691 /nfs/dbraw/zinc/70/56/91/571705691.db2.gz AREVFHPDZQHBHI-UHFFFAOYSA-N 0 0 374.345 2.906 1 10 endogenous,in-man FFCFRN COc1ccc(N2CCN(Cc3c(C)nc4cc(C)ncn43)CC2)cc1 ZINC000043065129 132950168 /nfs/dbraw/zinc/95/01/68/132950168.db2.gz FDBKWBKBMRKPJG-UHFFFAOYSA-N 0 0 351.454 2.677 1 10 FFCFRN COc1ccc2c(c1)C(=O)c1c(OC)c(OC)c(OC)c3c1C2=NCC3 ZINC000013432684 291062543 /nfs/dbraw/zinc/06/25/43/291062543.db2.gz CHYDVJFTRUIRDR-UHFFFAOYSA-N 0 0 353.374 2.659 1 10 biogenic,in-vitro FFCFRN Cc1cc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(=O)CC2)ccc1O ZINC000096911496 132226112 /nfs/dbraw/zinc/22/61/12/132226112.db2.gz MODDAYOFTOURQT-UHFFFAOYSA-N 0 0 358.419 2.635 1 10 FFCFRN O=C1C[C@@H](c2ccccc2)Oc2cc(O)c([C@@H]3CCCNC(=O)N3)c(O)c21 ZINC000013371453 291064311 /nfs/dbraw/zinc/06/43/11/291064311.db2.gz NBILMSHCIXKQRW-WFASDCNBSA-N 0 0 368.389 2.938 1 10 biogenic,in-vitro FFCFRN CCOC(=O)c1c2c(n3cccc(Cl)c13)C(=O)c1ncccc1C2=O ZINC000040379651 208248833 /nfs/dbraw/zinc/24/88/33/208248833.db2.gz XHJAIXSIUCIHMV-UHFFFAOYSA-N 0 0 354.749 2.940 1 10 FFCFRN CCOC(=O)C(=Cc1cc2c(o1)C(=O)c1ccccc1C2=O)C(=O)OCC ZINC000095553412 209079131 /nfs/dbraw/zinc/07/91/31/209079131.db2.gz VXEVMXSCPAMAOX-UHFFFAOYSA-N 0 0 368.341 2.565 1 10 FFCFRN CCOC(=O)c1c2c(n3cccc(Cl)c13)C(=O)c1cccnc1C2=O ZINC000040862664 208273056 /nfs/dbraw/zinc/27/30/56/208273056.db2.gz DDANYPYJVDLIAN-UHFFFAOYSA-N 0 0 354.749 2.940 1 10 FFCFRN CCOC(=O)[C@@H](C(C)C)N1C(=O)[C@@H](C)S[C@@H]1c1cccc(OC)c1O ZINC000040476782 208255271 /nfs/dbraw/zinc/25/52/71/208255271.db2.gz OHLFHIOUEVQOOH-JDSLSITLSA-N 0 0 367.467 2.951 1 10 FFCFRN COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(F)cn3c1C2=O ZINC000084690451 208960127 /nfs/dbraw/zinc/96/01/27/208960127.db2.gz QDECKEUIRZXDLV-UHFFFAOYSA-N 0 0 371.345 2.905 1 10 FFCFRN Cc1ccc(O)c(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(=O)CC2)c1 ZINC000096911495 132226370 /nfs/dbraw/zinc/22/63/70/132226370.db2.gz FVQZSDJGALPWIF-UHFFFAOYSA-N 0 0 358.419 2.635 1 10 FFCFRN COc1ccc(N2CCOCC2)c2cc(C(=O)Nc3ccncc3)oc21 ZINC000049052176 536705222 /nfs/dbraw/zinc/70/52/22/536705222.db2.gz RTNCIBXPIAXFTL-UHFFFAOYSA-N 0 0 353.378 2.925 1 10 FFCFRN COc1cc2c(c(O)c1OC)[C@H]1Cc3ccc(O)c(OC)c3CN1CC2 ZINC000013383099 291061902 /nfs/dbraw/zinc/06/19/02/291061902.db2.gz OVJXYLKOQXXUAJ-CQSZACIVSA-N 0 0 357.406 2.779 1 10 biogenic,in-vitro FFCFRN COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccccc2O)cc1 ZINC000103288203 209251721 /nfs/dbraw/zinc/25/17/21/209251721.db2.gz QUXGOEJZJOFKSY-QGZVFWFLSA-N 0 0 369.446 2.832 1 10 FFCFRN COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1 ZINC000096933677 209162534 /nfs/dbraw/zinc/16/25/34/209162534.db2.gz HJHJLSAFDLUSPN-UHFFFAOYSA-N 0 0 360.377 2.510 1 10 FFCFRN COc1ccc(-c2c3c(nc4ncnn42)-c2ccccc2C(=O)C3=O)cc1 ZINC000096917418 209161947 /nfs/dbraw/zinc/16/19/47/209161947.db2.gz UFQARNNBNMKKMT-UHFFFAOYSA-N 0 0 356.341 2.846 1 10 FFCFRN COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2O)cc1 ZINC000103288201 222332449 /nfs/dbraw/zinc/33/24/49/222332449.db2.gz QUXGOEJZJOFKSY-KRWDZBQOSA-N 0 0 369.446 2.832 1 10 FFCFRN COc1ccc(N2CCOCC2)c2oc(C(=O)Nc3ccncc3)cc21 ZINC000049036676 536705896 /nfs/dbraw/zinc/70/58/96/536705896.db2.gz AFOWLWUUXGWUGA-UHFFFAOYSA-N 0 0 353.378 2.925 1 10 FFCFRN COc1cc(C[C@@H]2COC(=O)/C2=C\c2cc(O)c(O)c(OC)c2)ccc1O ZINC000014766705 210233278 /nfs/dbraw/zinc/23/32/78/210233278.db2.gz MFURLJXZEHWRBD-KKMLBMJLSA-N 0 0 372.373 2.620 1 10 FFCFRN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2O)cc1 ZINC000069060960 221319926 /nfs/dbraw/zinc/31/99/26/221319926.db2.gz WPRGWUDNEYUYNB-QGZVFWFLSA-N 0 0 353.378 2.667 1 10 FFCFRN O=C1CSC(=S)N1Cc1nnc(-c2ccc(Br)cc2)o1 ZINC000103265648 222330015 /nfs/dbraw/zinc/33/00/15/222330015.db2.gz OSQYZFFIWHPJJY-UHFFFAOYSA-N 0 0 370.253 2.859 1 10 FFCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000103069613 222320344 /nfs/dbraw/zinc/32/03/44/222320344.db2.gz DZIFMRSDYXIQKJ-CQSZACIVSA-N 0 0 363.329 2.886 1 10 FFCFRN CC(=O)OC[C@@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C(=O)C(=O)[C@]3(CC[C@@H]21)[C@@H]4O ZINC000103546315 291057159 /nfs/dbraw/zinc/05/71/59/291057159.db2.gz HFGCQZDWMSRZSY-GZOXJTGKSA-N 0 0 362.466 2.681 1 10 biogenic,in-vitro FFCFRN COc1cc(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)ccc1O ZINC000058581402 212012720 /nfs/dbraw/zinc/01/27/20/212012720.db2.gz LWXGUFDXYVRIEC-CQSZACIVSA-N 0 0 358.394 2.865 1 10 FFCFRN Cc1cc(O)ccc1C1=NN(c2ccc(S(C)(=O)=O)cc2)C(=O)CC1 ZINC000096911497 132226250 /nfs/dbraw/zinc/22/62/50/132226250.db2.gz CIAVCYYNHAFASF-UHFFFAOYSA-N 0 0 358.419 2.635 1 10 FFCFRN Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4c(c3)OCO4)CC2)c1 ZINC000095567335 132215630 /nfs/dbraw/zinc/21/56/30/132215630.db2.gz TXOHPVWTGPDJEF-UHFFFAOYSA-N 0 0 370.478 2.946 1 10 FFCFRN O=C(NCc1ccc(N2CCOCC2)cc1)n1sc2ccccc2c1=O ZINC000169311131 132261659 /nfs/dbraw/zinc/26/16/59/132261659.db2.gz KRVFQZVCBHCEDV-UHFFFAOYSA-N 0 0 369.446 2.658 1 10 FFCFRN C[C@@](O)(C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(F)(F)F ZINC000013760231 211058705 /nfs/dbraw/zinc/05/87/05/211058705.db2.gz FVJZIAJDVYYPEU-QGZVFWFLSA-N 0 0 363.291 2.714 1 10 FFCFRN C[C@](O)(C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(F)(F)F ZINC000013760232 211058511 /nfs/dbraw/zinc/05/85/11/211058511.db2.gz FVJZIAJDVYYPEU-KRWDZBQOSA-N 0 0 363.291 2.714 1 10 FFCFRN Cn1c2ccc(O)c(Cn3ccnc3)c2nc1C[S@](=O)c1ccccc1 ZINC000064560671 212040841 /nfs/dbraw/zinc/04/08/41/212040841.db2.gz BFWIREJKWZUVMO-AREMUKBSSA-N 0 0 366.446 2.832 1 10 FFCFRN CCOCc1c(OC(C)=O)cc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000098083745 222226601 /nfs/dbraw/zinc/22/66/01/222226601.db2.gz WKQXSVRQBJKSJM-UHFFFAOYSA-N 0 0 354.358 2.932 1 10 FFCFRN CCCc1c(C)c(=O)[nH]c2c1C(=O)c1c(CCC)c(C)c(=O)[nH]c1C2=O ZINC000017192538 220209892 /nfs/dbraw/zinc/20/98/92/220209892.db2.gz WZZGVUSWZMBPPL-UHFFFAOYSA-N 0 0 354.406 2.773 1 10 in-vitro FFCFRN COc1cc([C@@H]2CC(C3C(=O)c4ccccc4C3=O)=NC(=O)N2)ccc1O ZINC000103068866 222320699 /nfs/dbraw/zinc/32/06/99/222320699.db2.gz MSEHMMINDUPQNK-ZDUSSCGKSA-N 0 0 364.357 2.692 1 10 FFCFRN COc1c(O)cccc1-c1coc2c(OC)c(OC)c(O)c(O)c2c1=O ZINC000095486255 291061297 /nfs/dbraw/zinc/06/12/97/291061297.db2.gz XHVDAXKBRMJMAY-UHFFFAOYSA-N 0 0 360.318 2.603 1 10 biogenic,in-vitro FFCFRN COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)ccc1O ZINC000029041971 291061698 /nfs/dbraw/zinc/06/16/98/291061698.db2.gz MSLIBNPPWWCGPY-OAHLLOKOSA-N 0 0 360.406 2.698 1 10 biogenic,in-vitro FFCFRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)[C@@H]1[C@@H](C[N+](=O)[O-])c1ccc(F)cc1 ZINC000103287919 222331780 /nfs/dbraw/zinc/33/17/80/222331780.db2.gz SOBYUXMRNYFSBC-LSDHHAIUSA-N 0 0 358.281 2.790 1 10 FFCFRN CC[C@H](C)[C@H](C(=O)OC)N1C(=O)CS[C@@H]1c1ccc(N(C)C)cc1 ZINC000003639515 219522741 /nfs/dbraw/zinc/52/27/41/219522741.db2.gz FOPDRNIMLFSOGB-JCURWCKSSA-N 0 0 350.484 2.914 1 10 FFCFRN COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1OC ZINC000014821299 220133627 /nfs/dbraw/zinc/13/36/27/220133627.db2.gz KADCZAAXTVHSJI-UHFFFAOYSA-N 0 0 360.318 2.603 1 10 FFCFRN COc1ccc(N2CCN(Cc3c(C)nc4cc(C)nc(C)n43)CC2)cc1 ZINC000043017060 581096179 /nfs/dbraw/zinc/09/61/79/581096179.db2.gz LPJGAZGHYONJPC-UHFFFAOYSA-N 0 0 365.481 2.985 1 10 FFCFRN CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3cccc(F)c3)=N2)cc1 ZINC000006870118 263347873 /nfs/dbraw/zinc/34/78/73/263347873.db2.gz PKLYVQORGGXEAP-INIZCTEOSA-N 0 0 355.369 2.571 1 10 FFCFRN