smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2=NN(C(=O)c3ccncc3)[C@H](c3ccccc3O)C2)cc1 ZINC000007985254 204312467 /nfs/dbraw/zinc/31/24/67/204312467.db2.gz DVYKJIVQIVXCJZ-FQEVSTJZSA-N 0 0 373.412 3.787 3 10 FHCFRN O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1 ZINC000045300244 205118440 /nfs/dbraw/zinc/11/84/40/205118440.db2.gz RQVFGVOHYJNEGD-UHFFFAOYSA-N 0 0 359.381 3.684 1 10 FHCFRN CO[C@@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@H]2[C@@H]1OC3=O ZINC000014688354 571719798 /nfs/dbraw/zinc/71/97/98/571719798.db2.gz XNPVHIQPSAZTLC-IKVWTGGYSA-N 0 0 360.450 3.912 1 10 endogenous,in-man FHCFRN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3C2)cc(O)c1O ZINC000095918662 291075269 /nfs/dbraw/zinc/07/52/69/291075269.db2.gz JZFBLPMZJMREKB-AWEZNQCLSA-N 0 0 354.402 3.930 1 10 biogenic,in-vitro FHCFRN O=C(NCc1ccccn1)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952410 204627525 /nfs/dbraw/zinc/62/75/25/204627525.db2.gz FYSQIMKFDDFFLD-MPGHIAIKSA-N 0 0 373.378 3.871 1 10 FHCFRN O=C(NCc1ccccn1)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169301804 206249249 /nfs/dbraw/zinc/24/92/49/206249249.db2.gz FYSQIMKFDDFFLD-VKJFTORMSA-N 0 0 373.378 3.871 1 10 FHCFRN CC(C)c1csc(-c2nnc3n2N[C@H](c2ccc(N(C)C)cc2)S3)n1 ZINC000064436615 205299750 /nfs/dbraw/zinc/29/97/50/205299750.db2.gz CNWVCGGHXMVXEZ-HNNXBMFYSA-N 0 0 372.523 3.939 1 10 FHCFRN COc1ccc([N+](=O)[O-])c2c1nc1ccccc1c2NCCC[N+](C)(C)[O-] ZINC000026567286 717114198 /nfs/dbraw/zinc/11/41/98/717114198.db2.gz UVOVHZZNMXFDRJ-UHFFFAOYSA-N 0 0 370.409 3.681 1 10 FHCFRN CC(C)=CC[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592767 291075341 /nfs/dbraw/zinc/07/53/41/291075341.db2.gz FLHGDWCPJAQANJ-VXKWHMMOSA-N 0 0 368.429 3.806 1 10 biogenic,in-vitro FHCFRN COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(OC)c1O ZINC000005470086 204210550 /nfs/dbraw/zinc/21/05/50/204210550.db2.gz CIMGVHAUPSRXTM-CHHVJCJISA-N 0 0 372.808 3.869 1 10 FHCFRN COc1ccc2nc3ccccc3c(NC(=S)NC[C@H]3CCCO3)c2c1 ZINC000045288773 205118705 /nfs/dbraw/zinc/11/87/05/205118705.db2.gz ANPQLYUXOSQJNX-CQSZACIVSA-N 0 0 367.474 3.862 1 10 FHCFRN CC(=O)N1N=C(c2nc(C(C)C)cs2)O[C@H]1c1ccc(N(C)C)cc1 ZINC000045317888 205120381 /nfs/dbraw/zinc/12/03/81/205120381.db2.gz ORZAJMSSHJYAIA-SFHVURJKSA-N 0 0 358.467 3.572 1 10 FHCFRN CN(C)c1ccc([C@@H]2N3CCC[C@@H]3C(=O)N2c2cccc(Cl)c2)cc1 ZINC000058046964 205249266 /nfs/dbraw/zinc/24/92/66/205249266.db2.gz NHRXDUPXBJYYHF-RTBURBONSA-N 0 0 355.869 3.916 3 10 FHCFRN CC1CCN(Cc2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)CC1 ZINC000095588453 205789885 /nfs/dbraw/zinc/78/98/85/205789885.db2.gz BVJZPIOSURXGSB-UHFFFAOYSA-N 0 0 359.429 3.570 1 10 FHCFRN O=S(=O)(/C=C/c1ccc(O)c(O)c1)Cc1ccc(C(F)(F)F)cc1 ZINC000169337023 206251372 /nfs/dbraw/zinc/25/13/72/206251372.db2.gz BNKVWMMTKPSBBO-BQYQJAHWSA-N 0 0 358.337 3.702 1 10 FHCFRN COc1c2oc3cc(O)c(O)cc3c2c(O)cc1-c1ccc(O)c(O)c1 ZINC000014645701 203884197 /nfs/dbraw/zinc/88/41/97/203884197.db2.gz WWDZIQMPRWVASF-UHFFFAOYSA-N 0 0 354.314 3.790 1 10 in-vitro FHCFRN CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3[C@H]1N2C ZINC000095573677 132215615 /nfs/dbraw/zinc/21/56/15/132215615.db2.gz CUSAPAFCNUXGJO-FQEVSTJZSA-N 0 0 351.450 3.644 1 10 FHCFRN COc1ccc(N2CCN(C(=O)c3cnc4c(C)csc4c3)CC2)cc1 ZINC000072322971 536688762 /nfs/dbraw/zinc/68/87/62/536688762.db2.gz PIYXYWDYWKZSSW-UHFFFAOYSA-N 0 0 367.474 3.576 2 10 FHCFRN CC(C)[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2O)N1 ZINC000002934910 204068538 /nfs/dbraw/zinc/06/85/38/204068538.db2.gz YSGDWOSKKNMNOF-UWJYYQICSA-N 0 0 352.434 3.768 1 10 FHCFRN CC(=O)N1N=C(c2nc(C(C)C)cs2)O[C@@H]1c1ccc(N(C)C)cc1 ZINC000045317891 205119980 /nfs/dbraw/zinc/11/99/80/205119980.db2.gz ORZAJMSSHJYAIA-GOSISDBHSA-N 0 0 358.467 3.572 1 10 FHCFRN C[C@H]1Oc2cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c(O)c2C1(C)C ZINC000043076877 205100580 /nfs/dbraw/zinc/10/05/80/205100580.db2.gz TZSQNOYZVLLQQY-SECBINFHSA-N 0 0 354.358 3.635 1 10 FHCFRN COc1cc(OC)c(C(=O)c2cccc(F)c2)c([O-])c1C[NH+]1CCCCC1 ZINC000049071405 205168548 /nfs/dbraw/zinc/16/85/48/205168548.db2.gz AYYZBQFQHSBUDN-UHFFFAOYSA-N 0 0 373.424 3.765 1 10 FHCFRN COc1cc2c(c(O)c1O)-c1c(cc(OC)c(OC)c1O)C[C@@H](C)[C@@H](C)C2 ZINC000049110399 205171009 /nfs/dbraw/zinc/17/10/09/205171009.db2.gz BUDWOCFLSWUDFT-WDEREUQCSA-N 0 0 374.433 3.867 1 10 FHCFRN CCCC1=Nc2ncnn2[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000101963403 205968276 /nfs/dbraw/zinc/96/82/76/205968276.db2.gz VUZNKJCPAQTNBB-HVESIFNPSA-N 0 0 355.442 3.626 1 10 FHCFRN CCc1nc(N2CCN(c3ccc(OC(F)(F)F)cc3C)C[C@@H]2C)no1 ZINC000103252681 132237145 /nfs/dbraw/zinc/23/71/45/132237145.db2.gz CYXONBZPDHADDK-LBPRGKRZSA-N 0 0 370.375 3.554 1 10 FHCFRN CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)CC2=O ZINC000005854467 291075275 /nfs/dbraw/zinc/07/52/75/291075275.db2.gz XJUDJFVOICLOMY-SFHVURJKSA-N 0 0 356.374 3.724 1 10 biogenic,in-vitro FHCFRN COc1cc(C[C@@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)cc(O)c1O ZINC000014437588 291077269 /nfs/dbraw/zinc/07/72/69/291077269.db2.gz OZDNCPZBUBDALE-VXGBXAGGSA-N 0 0 362.422 3.584 1 10 biogenic,in-vitro FHCFRN O=C1Cc2c3cc(Br)ccc3[nH]c2-c2cc(O)c(O)cc2N1 ZINC000001861415 204021054 /nfs/dbraw/zinc/02/10/54/204021054.db2.gz CSJPCQXZZVBCHG-UHFFFAOYSA-N 0 0 359.179 3.503 1 10 FHCFRN CCCCOc1c(OC)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O ZINC000026375935 204850417 /nfs/dbraw/zinc/85/04/17/204850417.db2.gz XRIJMLLILUOYTA-UHFFFAOYSA-N 0 0 372.373 3.764 1 10 FHCFRN CCC(C)(C)NC1=C(O)C(=O)[C@H]1CNc1c(C)cc(Cl)cc1Cl ZINC000028465830 204882150 /nfs/dbraw/zinc/88/21/50/204882150.db2.gz FHLIPXSUMCRDJR-SMDDNHRTSA-N 0 0 357.281 3.629 1 10 FHCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@H](c2ccc(Cl)cc2)C1 ZINC000103069615 209245167 /nfs/dbraw/zinc/24/51/67/209245167.db2.gz BBNXHWGLLKARTI-AWEZNQCLSA-N 0 0 352.777 3.631 1 10 FHCFRN CCOC(=O)[C@]1(C)C(=NNc2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000101719569 209229654 /nfs/dbraw/zinc/22/96/54/209229654.db2.gz FELVFPOIGITSMT-VSRNGQBXSA-N 0 0 365.389 3.909 1 10 FHCFRN COc1ccc(OC)c(-c2cc3c(c(C)n2)C(=O)c2ccccc2C3=O)c1 ZINC000096934755 209163293 /nfs/dbraw/zinc/16/32/93/209163293.db2.gz XGYKQYOBNSYQKH-UHFFFAOYSA-N 0 0 359.381 3.850 1 10 FHCFRN O=C1C(N=N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 ZINC000096901756 209160731 /nfs/dbraw/zinc/16/07/31/209160731.db2.gz IIIVRKUATGMARX-WGLILOHCSA-N 0 0 369.446 3.666 1 10 FHCFRN CCN1c2ncc(CCc3ccc(N)cc3)cc2C(=O)N(C)c2cccnc21 ZINC000005842259 207119577 /nfs/dbraw/zinc/11/95/77/207119577.db2.gz FRCQVLZROSBBMT-UHFFFAOYSA-N 0 0 373.460 3.592 1 10 FHCFRN O=C(c1cccs1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1 ZINC000169344553 132261755 /nfs/dbraw/zinc/26/17/55/132261755.db2.gz QSKAEENPKXCRFB-UHFFFAOYSA-N 0 0 356.369 3.609 1 10 FHCFRN C[C@H]1Oc2ccc(Br)cc2C=C1C=C1SC(=S)NC1=O ZINC000095595241 209083555 /nfs/dbraw/zinc/08/35/55/209083555.db2.gz ZCYKABAKRJJWDJ-WCLCAVJRSA-N 0 0 368.277 3.645 1 10 FHCFRN COc1cc2c(c(O)c1CC=C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000014815072 291077436 /nfs/dbraw/zinc/07/74/36/291077436.db2.gz ALEADBNEUMOAQO-UHFFFAOYSA-N 0 0 352.386 3.699 1 10 biogenic,in-vitro FHCFRN COc1ccc(C2=C[C@@]3(OC)C(=O)c4ccccc4C(=O)[C@H]23)c2cccnc12 ZINC000096934672 209162492 /nfs/dbraw/zinc/16/24/92/209162492.db2.gz NZRHBTNEIUVNDK-CVDCTZTESA-N 0 0 371.392 3.721 1 10 FHCFRN C=C1C(C(=O)OC)=C(C)N[C@@H](c2c(O)ccc3ccccc32)C1C(=O)OC ZINC000008684324 207240700 /nfs/dbraw/zinc/24/07/00/207240700.db2.gz QJVQSIKNNFZXMX-WDULPBOOSA-N 0 0 367.401 3.967 1 10 FHCFRN O=C1c2c(O)cccc2C(CCc2ccc(O)c(O)c2)c2cccc(O)c21 ZINC000026970633 207926591 /nfs/dbraw/zinc/92/65/91/207926591.db2.gz GGWSTYDTYLYPEY-UHFFFAOYSA-N 0 0 362.381 3.818 1 10 FHCFRN CC(=O)N[C@H](c1ccco1)c1cc(Br)c2cccnc2c1O ZINC000038142063 208198037 /nfs/dbraw/zinc/19/80/37/208198037.db2.gz NWMYCGQBLDZOTE-AWEZNQCLSA-N 0 0 361.195 3.521 1 10 FHCFRN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(Cl)ccc2N(C)[C@@H]31 ZINC000095557016 132215209 /nfs/dbraw/zinc/21/52/09/132215209.db2.gz SUZPNKHCFDCCIU-LJQANCHMSA-N 0 0 367.836 3.977 1 10 FHCFRN CN1c2ccc(Cl)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12 ZINC000095556143 132215295 /nfs/dbraw/zinc/21/52/95/132215295.db2.gz AAVRQBIQRYEIEJ-SFHVURJKSA-N 0 0 353.809 3.674 1 10 FHCFRN Cc1cc2c(c(O)c1C(=O)CCC(C)C)C(=O)c1c(O)cccc1C2=O ZINC000095577195 209082658 /nfs/dbraw/zinc/08/26/58/209082658.db2.gz OAWSKJJZFQTYDQ-UHFFFAOYSA-N 0 0 352.386 3.801 1 10 FHCFRN CCN(CC)c1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1 ZINC000095574554 209082790 /nfs/dbraw/zinc/08/27/90/209082790.db2.gz UGKLCDRWUKCSAK-UHFFFAOYSA-N 0 0 361.530 3.856 1 10 FHCFRN CC1(C)C=Cc2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1 ZINC000013373998 560215302 /nfs/dbraw/zinc/21/53/02/560215302.db2.gz QNSVTPUDNHNRQZ-UHFFFAOYSA-N 0 0 352.342 3.761 1 10 in-vitro FHCFRN O=C1C(N=N[C@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 ZINC000096901758 209160541 /nfs/dbraw/zinc/16/05/41/209160541.db2.gz IIIVRKUATGMARX-IWKHNONTSA-N 0 0 369.446 3.666 1 10 FHCFRN Cc1cc2c(n1-c1ccc(C(=O)NC[C@H]3CCCO3)cc1)CC[C@H](C)C2 ZINC000006877957 207174307 /nfs/dbraw/zinc/17/43/07/207174307.db2.gz IRTYBQQDUZBKOW-MGPUTAFESA-N 0 0 352.478 3.819 1 10 FHCFRN CC(C)CNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000015952447 207575431 /nfs/dbraw/zinc/57/54/31/207575431.db2.gz XXTHSYNVJYXUIQ-XJKCOSOUSA-N 0 0 354.372 3.811 3 10 FHCFRN Cc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3ccccc3O)c2)cc1 ZINC000035000920 208116139 /nfs/dbraw/zinc/11/61/39/208116139.db2.gz UOVMGPDKURISLV-UHFFFAOYSA-N 0 0 355.415 3.874 1 10 FHCFRN CCOC(=O)[C@]1(C)C(=NNc2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000102541367 209238192 /nfs/dbraw/zinc/23/81/92/209238192.db2.gz FELVFPOIGITSMT-RZRVEKSFSA-N 0 0 365.389 3.909 1 10 FHCFRN O=C1C(N=N[C@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 ZINC000096901757 209160655 /nfs/dbraw/zinc/16/06/55/209160655.db2.gz IIIVRKUATGMARX-ANNUQZOISA-N 0 0 369.446 3.666 1 10 FHCFRN CS(=O)(=O)c1ccc(Nc2c(-c3ccccn3)nc3ccccn32)cc1 ZINC000040877602 208272729 /nfs/dbraw/zinc/27/27/29/208272729.db2.gz VUADJFCJZNQJMF-UHFFFAOYSA-N 0 0 364.430 3.543 1 10 FHCFRN COc1cc(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)ccc1O ZINC000045347315 208332363 /nfs/dbraw/zinc/33/23/63/208332363.db2.gz FJEOIDUPEMASKE-UHFFFAOYSA-N 0 0 370.364 3.720 1 10 in-vivo FHCFRN COC(=O)COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1 ZINC000071317622 208761799 /nfs/dbraw/zinc/76/17/99/208761799.db2.gz CYHJKSMJJUKKSB-BOPFTXTBSA-N 0 0 367.426 3.608 1 10 FHCFRN O=C1CSC(=S)N1CCCCNc1ccnc2cc(Cl)ccc21 ZINC000095592353 209083464 /nfs/dbraw/zinc/08/34/64/209083464.db2.gz XGSZBNYZQVBNHY-UHFFFAOYSA-N 0 0 365.911 3.941 1 10 FHCFRN O=C1CSC(=S)N1CCCNc1ccnc2cc(Cl)ccc21 ZINC000095591136 209083840 /nfs/dbraw/zinc/08/38/40/209083840.db2.gz SAOORLRASZJGDV-UHFFFAOYSA-N 0 0 351.884 3.551 1 10 FHCFRN Cc1csc(NC(=O)C(=O)c2cc(C)n(-c3ccccc3F)c2C)n1 ZINC000006780906 207164149 /nfs/dbraw/zinc/16/41/49/207164149.db2.gz PQWQKROUCTZWQQ-UHFFFAOYSA-N 0 0 357.410 3.820 1 10 FHCFRN Cc1cc(=O)oc2cc(N3C(=O)CS[C@H]3c3ccccc3O)ccc12 ZINC000049694847 208421160 /nfs/dbraw/zinc/42/11/60/208421160.db2.gz DCBDJYQUOGELOC-IBGZPJMESA-N 0 0 353.399 3.586 1 10 FHCFRN CC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2O)C1 ZINC000071341803 208763285 /nfs/dbraw/zinc/76/32/85/208763285.db2.gz CPPBWRVQHBHKKI-QGZVFWFLSA-N 0 0 353.378 3.583 1 10 FHCFRN CCN(C)C(=O)Oc1ccc2c(c1)CN1CCc3ccccc3[C@@H]1N2C ZINC000095573676 132215597 /nfs/dbraw/zinc/21/55/97/132215597.db2.gz CUSAPAFCNUXGJO-HXUWFJFHSA-N 0 0 351.450 3.644 1 10 FHCFRN C[C@@]12CC[C@H]3c4cc(CN5CCOCC5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O ZINC000017300014 211183612 /nfs/dbraw/zinc/18/36/12/211183612.db2.gz FJWJRQPFLAFCSE-YGLGAKQISA-N 0 0 369.505 3.650 1 10 FHCFRN Cc1cc(C2(c3ccc(N)c(C)c3)C(=O)c3ccccc3C2=O)ccc1N ZINC000098082474 222226542 /nfs/dbraw/zinc/22/65/42/222226542.db2.gz OPOPXVSEHNXDSI-UHFFFAOYSA-N 0 0 356.425 3.833 1 10 FHCFRN Nc1ccc(CNc2nc(-c3cc(O)c(O)c(O)c3)nc3ccccc32)cc1 ZINC000058592440 212012773 /nfs/dbraw/zinc/01/27/73/212012773.db2.gz AHKYTOIQABNQHJ-UHFFFAOYSA-N 0 0 374.400 3.608 1 10 FHCFRN CC[C@H](C)CCc1c(O)c(C)c(O)c2c1C(=O)c1c(O)cccc1C2=O ZINC000071297030 221341434 /nfs/dbraw/zinc/34/14/34/221341434.db2.gz AEKIVMGNSYCSFZ-JTQLQIEISA-N 0 0 354.402 3.866 1 10 FHCFRN CCOC(=O)c1[nH]c(/C=C/c2ccc(N(C)C)cc2)c(C(=O)OCC)c1C ZINC000103223673 222325800 /nfs/dbraw/zinc/32/58/00/222325800.db2.gz SUDQIZJHJILNGR-JLHYYAGUSA-N 0 0 370.449 3.913 1 10 FHCFRN COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1 ZINC000014721753 560224989 /nfs/dbraw/zinc/22/49/89/560224989.db2.gz VXSPWGWNHZICJF-UHFFFAOYSA-N 0 0 370.357 3.566 1 10 in-vitro FHCFRN O=C1NN=C(c2cnccn2)/C1=C/c1[nH]c2ccccc2c1-c1ccccc1 ZINC000028383850 581098167 /nfs/dbraw/zinc/09/81/67/581098167.db2.gz PCOZNIRSQUKGAF-VBKFSLOCSA-N 0 0 365.396 3.542 1 10 FHCFRN COc1cccc2c1C(=O)c1c(ccc(CC(C)C)c1OC(C)=O)C2=O ZINC000029337042 211509588 /nfs/dbraw/zinc/50/95/88/211509588.db2.gz VLSXFEAWJSBMIT-UHFFFAOYSA-N 0 0 352.386 3.594 1 10 FHCFRN CC(C)CNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952450 211150578 /nfs/dbraw/zinc/15/05/78/211150578.db2.gz XXTHSYNVJYXUIQ-ZENOOKHLSA-N 0 0 354.372 3.811 1 10 FHCFRN CC(C)CNC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000061691666 212025491 /nfs/dbraw/zinc/02/54/91/212025491.db2.gz XXTHSYNVJYXUIQ-XEZPLFJOSA-N 0 0 354.372 3.811 1 10 FHCFRN C[C@@H]1Oc2ccc(Br)cc2C=C1C=C1SC(=S)NC1=O ZINC000095595242 221967518 /nfs/dbraw/zinc/96/75/18/221967518.db2.gz ZCYKABAKRJJWDJ-WSPCNJHZSA-N 0 0 368.277 3.645 1 10 FHCFRN COc1cc(-n2ccnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC ZINC000013473120 211035604 /nfs/dbraw/zinc/03/56/04/211035604.db2.gz CSHQIZPZRMFTEL-UHFFFAOYSA-N 0 0 353.422 3.631 1 10 FHCFRN CC1=NN(C(=O)CCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2O)C1 ZINC000071341802 221345531 /nfs/dbraw/zinc/34/55/31/221345531.db2.gz CPPBWRVQHBHKKI-KRWDZBQOSA-N 0 0 353.378 3.583 1 10 FHCFRN O=C1C2=Cc3ccccc3OCC2=NN1c1ccc(Br)cc1 ZINC000103256987 222329464 /nfs/dbraw/zinc/32/94/64/222329464.db2.gz ISNFMICCMFXLQQ-UHFFFAOYSA-N 0 0 355.191 3.628 1 10 FHCFRN CCOc1ccc(N2CCN(c3noc(C(C)(F)F)n3)[C@@H](C)C2)c(C)c1 ZINC000103252693 535734802 /nfs/dbraw/zinc/73/48/02/535734802.db2.gz HLCJPYQMBCLLDQ-ZDUSSCGKSA-N 0 0 366.412 3.604 1 10 FHCFRN CC(C)c1csc(-c2nnc3n2N=C(c2ccc(O)cc2)CS3)n1 ZINC000064447978 212038832 /nfs/dbraw/zinc/03/88/32/212038832.db2.gz OHRXKJDQLJEMTN-UHFFFAOYSA-N 0 0 357.464 3.589 1 10 FHCFRN O=c1oc(/C=C/c2ccc(O)c(O)c2)cc2oc3cc(O)c(O)cc3c21 ZINC000071341228 221343711 /nfs/dbraw/zinc/34/37/11/221343711.db2.gz RXORBHSDVJWVOW-HNQUOIGGSA-N 0 0 352.298 3.532 1 10 FHCFRN CCOC(=O)[C@@]1(C)C(=NNc2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000102541376 222299581 /nfs/dbraw/zinc/29/95/81/222299581.db2.gz FELVFPOIGITSMT-VWKSNAFDSA-N 0 0 365.389 3.909 1 10 FHCFRN CC(C)CNC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952449 211150712 /nfs/dbraw/zinc/15/07/12/211150712.db2.gz XXTHSYNVJYXUIQ-WOSRLPQWSA-N 0 0 354.372 3.811 3 10 FHCFRN O=C(NCc1ccccn1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952409 211150744 /nfs/dbraw/zinc/15/07/44/211150744.db2.gz FYSQIMKFDDFFLD-RLFYNMQTSA-N 0 0 373.378 3.871 3 10 FHCFRN C=C1C(C(=O)OC)=C(C)N[C@H](c2c(O)ccc3ccccc32)C1C(=O)OC ZINC000013555361 211039264 /nfs/dbraw/zinc/03/92/64/211039264.db2.gz QJVQSIKNNFZXMX-ZWVASEPXSA-N 0 0 367.401 3.967 1 10 FHCFRN Oc1cc2c(cc1O)CN(C(=S)NCc1ccc(Cl)cc1)CCC2 ZINC000013587938 220076937 /nfs/dbraw/zinc/07/69/37/220076937.db2.gz PZNFYDKYZCDITG-UHFFFAOYSA-N 0 0 362.882 3.574 1 10 FHCFRN Cn1c2ccc(O)c(Cn3ccnc3)c2nc1CSc1ccccc1 ZINC000064549814 221147638 /nfs/dbraw/zinc/14/76/38/221147638.db2.gz AHWJTPXZHAYNSY-UHFFFAOYSA-N 0 0 350.447 3.816 1 10 FHCFRN O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccccc3)CC2)c([O-])c2ccccc21 ZINC000084635235 132199200 /nfs/dbraw/zinc/19/92/00/132199200.db2.gz SEBKKYUODHCCSH-UHFFFAOYSA-N 0 0 363.417 3.776 1 10 FHCFRN COc1ccc(C2=C/C(=C\c3cccc(OC)c3OC)C(=O)O2)cc1OC ZINC000000840583 219328618 /nfs/dbraw/zinc/32/86/18/219328618.db2.gz WXMMHTVWSWDRGX-XNTDXEJSSA-N 0 0 368.385 3.702 1 10 FHCFRN O=C(NCc1ccccn1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952407 220173439 /nfs/dbraw/zinc/17/34/39/220173439.db2.gz FYSQIMKFDDFFLD-HDMKZQKVSA-N 0 0 373.378 3.871 3 10 FHCFRN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(Cl)ccc2N(C)[C@H]31 ZINC000095557017 132215307 /nfs/dbraw/zinc/21/53/07/132215307.db2.gz SUZPNKHCFDCCIU-IBGZPJMESA-N 0 0 367.836 3.977 1 10 FHCFRN CN1c2ccc(Cl)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@H]12 ZINC000095556142 132215377 /nfs/dbraw/zinc/21/53/77/132215377.db2.gz AAVRQBIQRYEIEJ-GOSISDBHSA-N 0 0 353.809 3.674 1 10 FHCFRN Cc1cc(O)c(C2=NN[C@@H](c3ccc(N4CCOCC4)cc3)C2)cc1Cl ZINC000049089956 132953411 /nfs/dbraw/zinc/95/34/11/132953411.db2.gz PRUMSSUUAMQFBT-GOSISDBHSA-N 0 0 371.868 3.629 1 10 FHCFRN Cc1cc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c(N2CCCCC2)c1 ZINC000028822431 136153452 /nfs/dbraw/zinc/15/34/52/136153452.db2.gz PQIBENCOUWMQIQ-UHFFFAOYSA-N 0 0 367.401 3.876 1 10 FHCFRN O=C1C(N=N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1Cc1ccccc1 ZINC000096901755 222136227 /nfs/dbraw/zinc/13/62/27/222136227.db2.gz IIIVRKUATGMARX-MSVBSMQLSA-N 0 0 369.446 3.666 1 10 FHCFRN O=C1C2=Cc3cc(Br)ccc3OCC2=NN1c1ccccc1 ZINC000103257034 222328816 /nfs/dbraw/zinc/32/88/16/222328816.db2.gz IBYMNRLTGPZXAP-UHFFFAOYSA-N 0 0 355.191 3.628 1 10 FHCFRN CCCCC[C@H](CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O ZINC000085624723 291076099 /nfs/dbraw/zinc/07/60/99/291076099.db2.gz MESWYTDQLWSQAY-MRXNPFEDSA-N 0 0 352.427 3.510 1 10 biogenic,in-vitro FHCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@@H](c2ccc(Cl)cc2)C1 ZINC000103069618 222320413 /nfs/dbraw/zinc/32/04/13/222320413.db2.gz BBNXHWGLLKARTI-CQSZACIVSA-N 0 0 352.777 3.631 1 10 FHCFRN COc1cc2c(c(O)c1/C=C/C(C)C)C(=O)c1c(O)cc(C)cc1C2=O ZINC000014883285 220135197 /nfs/dbraw/zinc/13/51/97/220135197.db2.gz FMUNWYQUOSZHBF-AATRIKPKSA-N 0 0 352.386 3.859 1 10 biogenic,in-vitro FHCFRN CN1c2ccccc2Sc2ccc([C@]3(O)CN4CCCC[C@@H]4CO3)cc21 ZINC000169307099 132261337 /nfs/dbraw/zinc/26/13/37/132261337.db2.gz VAPWSXKEANDDSP-IERDGZPVSA-N 0 0 368.502 3.949 1 10 FHCFRN COc1ccc(C2=C[C@]3(OC)C(=O)c4ccccc4C(=O)[C@H]23)c2cccnc12 ZINC000096934673 222142115 /nfs/dbraw/zinc/14/21/15/222142115.db2.gz NZRHBTNEIUVNDK-WMZHIEFXSA-N 0 0 371.392 3.721 1 10 FHCFRN O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1nc2ccccc2[nH]1 ZINC000103176466 222323315 /nfs/dbraw/zinc/32/33/15/222323315.db2.gz XIWFXDOIYWIJGY-GDNBJRDFSA-N 0 0 351.456 3.964 1 10 FHCFRN COc1cc([O-])c([C@H]2CCCC[NH2+]2)c2oc(-c3ccccc3)cc(=O)c12 ZINC000015114141 220147918 /nfs/dbraw/zinc/14/79/18/220147918.db2.gz NCKUKESTUWVGFY-CQSZACIVSA-N 0 0 351.402 3.989 1 10 FHCFRN Cc1ccc(N2N=C3COc4ccc(Br)cc4C=C3C2=O)cc1 ZINC000103256999 222329323 /nfs/dbraw/zinc/32/93/23/222329323.db2.gz XICRGSWOEHRNAV-UHFFFAOYSA-N 0 0 369.218 3.936 1 10 FHCFRN COc1ccc(C2=C/C(=C/c3cccc(OC)c3OC)C(=O)O2)cc1OC ZINC000000840585 219328965 /nfs/dbraw/zinc/32/89/65/219328965.db2.gz WXMMHTVWSWDRGX-GDNBJRDFSA-N 0 0 368.385 3.702 1 10 FHCFRN COc1ccc2c(c1O)[C@@H](C)N1CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000085996834 291077851 /nfs/dbraw/zinc/07/78/51/291077851.db2.gz OFHYKBHNENOGPU-WBMJQRKESA-N 0 0 355.434 3.635 1 10 biogenic,in-vitro FHCFRN CCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O ZINC000013491739 220069765 /nfs/dbraw/zinc/06/97/65/220069765.db2.gz MFNPKZBKWKGSLK-UHFFFAOYSA-N 0 0 358.438 3.726 1 10 FHCFRN CC[N@H+](Cc1ccc(OC)cc1)Cc1c([O-])ccc2c(=O)cc(C)oc21 ZINC000064510317 221147718 /nfs/dbraw/zinc/14/77/18/221147718.db2.gz ZLFFFYZJGWGAKR-UHFFFAOYSA-N 0 0 353.418 3.838 1 10 FHCFRN CN1c2ccc(N3CCC3)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095555284 132215327 /nfs/dbraw/zinc/21/53/27/132215327.db2.gz MQVVOAOEMFLPFN-OAQYLSRUSA-N 0 0 358.445 3.525 1 10 FHCFRN CN1c2ccc(N3CCC3)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095555285 132215368 /nfs/dbraw/zinc/21/53/68/132215368.db2.gz MQVVOAOEMFLPFN-NRFANRHFSA-N 0 0 358.445 3.525 1 10 FHCFRN CN1c2ccccc2Sc2ccc([C@@]3(O)CN4CCCC[C@@H]4CO3)cc21 ZINC000169307098 132261652 /nfs/dbraw/zinc/26/16/52/132261652.db2.gz VAPWSXKEANDDSP-IIBYNOLFSA-N 0 0 368.502 3.949 1 10 FHCFRN COc1ccc(N2CCN(Cc3cn(-c4ccccc4)nc3C)CC2)cc1 ZINC000058523824 136131991 /nfs/dbraw/zinc/13/19/91/136131991.db2.gz CZRUWILQRBMSBH-UHFFFAOYSA-N 0 0 362.477 3.512 1 10 FHCFRN CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000014762673 291075285 /nfs/dbraw/zinc/07/52/85/291075285.db2.gz KBEFFXBSHFUQLT-KRWDZBQOSA-N 0 0 356.374 3.724 1 10 biogenic,in-vitro FHCFRN Cc1cc2c(n1-c1ccc(C(=O)NC[C@@H]3CCCO3)cc1)CC[C@@H](C)C2 ZINC000006877958 219779028 /nfs/dbraw/zinc/77/90/28/219779028.db2.gz IRTYBQQDUZBKOW-QRWLVFNGSA-N 0 0 352.478 3.819 1 10 FHCFRN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1cccnc1 ZINC000028641238 220579748 /nfs/dbraw/zinc/57/97/48/220579748.db2.gz ZADALTWHDWFFCA-UHFFFAOYSA-N 0 0 352.393 3.851 1 10 FHCFRN Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000103225969 222326306 /nfs/dbraw/zinc/32/63/06/222326306.db2.gz HAAMSIZPGWYWMM-UHFFFAOYSA-N 0 0 351.410 3.987 1 10 FHCFRN O=C(NCc1ccccn1)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000103754584 222342415 /nfs/dbraw/zinc/34/24/15/222342415.db2.gz FYSQIMKFDDFFLD-RVKKMQEKSA-N 0 0 373.378 3.871 3 10 FHCFRN CCOc1cccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)c1O ZINC000169348590 222565349 /nfs/dbraw/zinc/56/53/49/222565349.db2.gz STTGEIQYICIZNU-ZROIWOOFSA-N 0 0 361.444 3.785 1 10 FHCFRN Cc1cc2c(n1-c1ccc(C(=O)NC[C@@H]3CCCO3)cc1)CC[C@H](C)C2 ZINC000006877956 219778962 /nfs/dbraw/zinc/77/89/62/219778962.db2.gz IRTYBQQDUZBKOW-YWZLYKJASA-N 0 0 352.478 3.819 1 10 FHCFRN CC(C)=C[C@@H]1Oc2cc(O)c(O)cc2-c2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000013414919 220067271 /nfs/dbraw/zinc/06/72/71/220067271.db2.gz FHPPAZXTEIAPBK-HNNXBMFYSA-N 0 0 368.341 3.682 1 10 FHCFRN COc1ccc(C2=C[C@]3(OC)C(=O)c4ccccc4C(=O)[C@@H]23)c2cccnc12 ZINC000096934674 222142759 /nfs/dbraw/zinc/14/27/59/222142759.db2.gz NZRHBTNEIUVNDK-AUSIDOKSSA-N 0 0 371.392 3.721 1 10 FHCFRN