smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1cccc(C(=O)N2CCC3(CC2)NC(=O)C[C@H]3C(=O)[O-])c1 ZINC000095376170 203812329 /nfs/dbraw/zinc/81/23/29/203812329.db2.gz BZRVCKFQVVHCEP-HNNXBMFYSA-N -1 0 358.394 1.447 50 30 FDEARM Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCC(=O)[O-])n1 ZINC000004302871 204131356 /nfs/dbraw/zinc/13/13/56/204131356.db2.gz ALXDRZFFEQCSHP-GIJQJNRQSA-N -1 0 354.370 1.735 50 30 FDEARM N#CC1=C([O-])NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1 ZINC000057531199 205242111 /nfs/dbraw/zinc/24/21/11/205242111.db2.gz KITLSNSDVATFGU-STQMWFEESA-N -1 0 350.382 1.458 50 30 FDEARM CN(Cc1nc(=O)c2sccc2[n-]1)C(=O)COc1ccc(C#N)cc1 ZINC000012752863 206295661 /nfs/dbraw/zinc/29/56/61/206295661.db2.gz ZKPVNTUTHRPGHK-UHFFFAOYSA-N -1 0 354.391 1.894 50 30 FDEARM CCOC(=O)N=c1[n-]nc([C@H](NC(=O)c2ccccc2)C(=O)OC)s1 ZINC000028405533 520389655 /nfs/dbraw/zinc/38/96/55/520389655.db2.gz RQGWLZBRXZQWPP-JTQLQIEISA-N -1 0 364.383 1.764 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101456552 525221052 /nfs/dbraw/zinc/22/10/52/525221052.db2.gz OBYJNYBWVUDABQ-NSHDSACASA-N -1 0 360.395 1.187 50 30 FDEARM COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@H](C)C(=O)[O-] ZINC000005027735 204185898 /nfs/dbraw/zinc/18/58/98/204185898.db2.gz HGIPQVZBQCEDCA-BMIGLBTASA-N -1 0 364.423 1.929 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000006658666 204259832 /nfs/dbraw/zinc/25/98/32/204259832.db2.gz GUPZKKGCESETDN-AMHNQIPVSA-N -1 0 353.400 1.341 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000006658667 204260092 /nfs/dbraw/zinc/26/00/92/204260092.db2.gz GUPZKKGCESETDN-QPEQGOCJSA-N -1 0 353.400 1.341 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009487619 204370695 /nfs/dbraw/zinc/37/06/95/204370695.db2.gz WQXHAVTUEONYMW-AMHNQIPVSA-N -1 0 369.855 1.855 50 30 FDEARM CCOc1cc2c(C#N)c(N3CCC[C@@H](C(=O)[O-])C3)nc(N)c2c(N)n1 ZINC000040162318 136119591 /nfs/dbraw/zinc/11/95/91/136119591.db2.gz OTAPORMARKBFTQ-SECBINFHSA-N -1 0 356.386 1.366 50 30 FDEARM O=C([O-])CNC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O ZINC000006659663 263346614 /nfs/dbraw/zinc/34/66/14/263346614.db2.gz NVYZMOUNLDAJAB-AUWJEWJLSA-N -1 0 359.359 1.944 50 30 FDEARM C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)[O-])cc2)C(=O)NC1=S ZINC000002988831 518255795 /nfs/dbraw/zinc/25/57/95/518255795.db2.gz HVBGZJIQUKXTPI-YWEFTTLKSA-N -1 0 360.391 1.351 50 30 FDEARM C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C(=O)NC1=S ZINC000004690314 518308202 /nfs/dbraw/zinc/30/82/02/518308202.db2.gz LQMMJMSICKBWOF-UXBLZVDNSA-N -1 0 363.351 1.122 50 30 FDEARM COC(=O)CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O ZINC000020589829 518853795 /nfs/dbraw/zinc/85/37/95/518853795.db2.gz IUTSUZXCPSLTSF-UHFFFAOYSA-N -1 0 373.386 1.973 50 30 FDEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC[C@H](C(=O)c2nccn2C)C1 ZINC000077340528 523302333 /nfs/dbraw/zinc/30/23/33/523302333.db2.gz IOSUIXTXAVKDKZ-LBPRGKRZSA-N -1 0 353.382 1.436 50 30 FDEARM COc1ccc(S(=O)(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)[O-])cc1 ZINC000001406312 204004338 /nfs/dbraw/zinc/00/43/38/204004338.db2.gz BORQSWKFOKYJLT-MRXNPFEDSA-N -1 0 360.391 1.541 50 30 FDEARM Cc1cc([C@H](C(=O)[O-])N2CCN(c3nccnc3C#N)CC2)ccc1F ZINC000055061205 136125973 /nfs/dbraw/zinc/12/59/73/136125973.db2.gz FTVTYXKTCMOTTI-MRXNPFEDSA-N -1 0 355.373 1.744 50 30 FDEARM CC(=O)N1CC2(C[C@@H]1C(=O)[O-])CCN(C(=O)c1ccccc1C#N)CC2 ZINC000091494427 524716608 /nfs/dbraw/zinc/71/66/08/524716608.db2.gz ILRGZOJZLVPQHO-MRXNPFEDSA-N -1 0 355.394 1.486 50 30 FDEARM CC(=O)N1C[C@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@]2(C(=O)[O-])C1 ZINC000096138575 525138741 /nfs/dbraw/zinc/13/87/41/525138741.db2.gz GOMRJIHNYYBGBC-KXBFYZLASA-N -1 0 354.410 1.201 50 30 FDEARM CS(=O)(=O)c1cccc(S(=O)(=O)[N-]C(=O)CCc2ccco2)c1 ZINC000054487685 525273316 /nfs/dbraw/zinc/27/33/16/525273316.db2.gz JYQKTFFBDRJZOD-UHFFFAOYSA-N -1 0 357.409 1.961 50 30 FDEARM CCNC(=O)N1CC[C@H](NC(=O)c2ccccc2[N-]S(C)(=O)=O)C1 ZINC000331031814 676714519 /nfs/dbraw/zinc/71/45/19/676714519.db2.gz ZXLCOLLUTNPQMA-NSHDSACASA-N -1 0 354.432 1.371 50 30 FDEARM O=C([O-])[C@H]1CC(=O)N=C(NN=Cc2ccc(Br)cc2)S1 ZINC000004837380 204168043 /nfs/dbraw/zinc/16/80/43/204168043.db2.gz CLMGQCPLDWVTLV-ISKYKNHCSA-N -1 0 356.201 1.845 50 30 FDEARM COc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1OC ZINC000042307467 205096198 /nfs/dbraw/zinc/09/61/98/205096198.db2.gz WBMZVRGEMMXGLE-UHFFFAOYSA-N -1 0 360.391 1.835 50 30 FDEARM CCOc1cc2c(C#N)c(N3CCC[C@H](C(=O)[O-])C3)nc(N)c2c(N)n1 ZINC000040162317 136119567 /nfs/dbraw/zinc/11/95/67/136119567.db2.gz OTAPORMARKBFTQ-VIFPVBQESA-N -1 0 356.386 1.366 50 30 FDEARM C=CCN(CC=C)C(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000005573809 518348699 /nfs/dbraw/zinc/34/86/99/518348699.db2.gz KHOYGTAIOXFWFA-UHFFFAOYSA-N -1 0 352.412 1.416 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccc(NC(C)=O)cc2)C1=O ZINC000009016164 518495721 /nfs/dbraw/zinc/49/57/21/518495721.db2.gz YPKYNCIVXZIIEK-CCEZHUSRSA-N -1 0 356.382 1.985 50 30 FDEARM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NN1CCN(C)CC1 ZINC000019706498 518827445 /nfs/dbraw/zinc/82/74/45/518827445.db2.gz HAIAAMJTFCGJAG-CPNJWEJPSA-N -1 0 372.429 1.608 50 30 FDEARM Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3nn(C(C)(C)C)cc3C#N)cc12 ZINC000079020030 523691653 /nfs/dbraw/zinc/69/16/53/523691653.db2.gz ACIBKVSURJRHTE-UHFFFAOYSA-N -1 0 373.442 1.901 50 30 FDEARM C/C(=N\c1ncn(Cc2ccc(F)cc2)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101215 525028074 /nfs/dbraw/zinc/02/80/74/525028074.db2.gz FTOJXTNUQAZGBG-QGMBQPNBSA-N -1 0 361.358 1.422 50 30 FDEARM NC(=O)C(=O)C=C([O-])c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000108625547 526009820 /nfs/dbraw/zinc/00/98/20/526009820.db2.gz PRWLGSNAMCRRKH-UHFFFAOYSA-N -1 0 362.341 1.532 50 30 FDEARM O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000222469355 537509279 /nfs/dbraw/zinc/50/92/79/537509279.db2.gz VJOVWQOTEDXKEB-SJLPKXTDSA-N -1 0 373.405 1.568 50 30 FDEARM COC[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000103635162 570851724 /nfs/dbraw/zinc/85/17/24/570851724.db2.gz NJJJZDDXOYRTAV-QMMMGPOBSA-N -1 0 350.318 1.664 50 30 FDEARM COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC(=O)[O-] ZINC000254745306 571292012 /nfs/dbraw/zinc/29/20/12/571292012.db2.gz LTNHQKZIPBZBID-UHFFFAOYSA-N -1 0 369.333 1.456 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3ccc(C(F)(F)F)cn3)C[C@H]2C1=O ZINC000077339179 203800860 /nfs/dbraw/zinc/80/08/60/203800860.db2.gz ZOSGFGSCLMSYEA-XHDPSFHLSA-N -1 0 355.316 1.636 50 30 FDEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(CS(N)(=O)=O)cc1 ZINC000012741004 206295344 /nfs/dbraw/zinc/29/53/44/206295344.db2.gz UPRXGPYQKPTATO-UHFFFAOYSA-N -1 0 351.409 1.148 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)c3ccnc(CCC)c3)C[C@H]2C1=O ZINC000072473120 522292811 /nfs/dbraw/zinc/29/28/11/522292811.db2.gz SDHBGMIFERBXQI-HNAYVOBHSA-N -1 0 357.410 1.205 50 30 FDEARM COC(=O)c1[nH]c(C)c(C([O-])=CC(=O)C(=O)NCc2cccnc2)c1C ZINC000103701886 998206508 /nfs/dbraw/zinc/20/65/08/998206508.db2.gz DXLAUSDPQQGWAY-VGOFMYFVSA-N -1 0 357.366 1.754 50 30 FDEARM O=C([O-])C[C@H]1S/C(=N\N=C\c2ccc(Br)s2)NC1=O ZINC000003275696 204087767 /nfs/dbraw/zinc/08/77/67/204087767.db2.gz AFROSEMYZNHCMC-YZXZPUIHSA-N -1 0 362.230 1.907 50 30 FDEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005486025 204211529 /nfs/dbraw/zinc/21/15/29/204211529.db2.gz FPBUTPVYOILURQ-FNOZUXQISA-N -1 0 368.436 1.153 50 30 FDEARM COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@H](C)C(=O)[O-] ZINC000005027736 204186297 /nfs/dbraw/zinc/18/62/97/204186297.db2.gz HGIPQVZBQCEDCA-MEBBXXQBSA-N -1 0 364.423 1.929 50 30 FDEARM C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000002984988 206231205 /nfs/dbraw/zinc/23/12/05/206231205.db2.gz QAHDPBWMLBRDHP-UHFFFAOYSA-N -1 0 350.783 1.275 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCc2ccc3c(c2)OCO3)C1=O ZINC000006365256 518370097 /nfs/dbraw/zinc/37/00/97/518370097.db2.gz GEMPHMUNWALJEZ-NTCAYCPXSA-N -1 0 357.366 1.433 50 30 FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)Cn2c3ccccc3oc2=O)n1 ZINC000009583453 518511216 /nfs/dbraw/zinc/51/12/16/518511216.db2.gz SZXPIKMYULNWPM-NSHDSACASA-N -1 0 371.374 1.779 50 30 FDEARM C#CCNC(=O)CCc1nnc(-c2ccc(OCC=C)c(OC)c2)[n-]c1=O ZINC000034766261 519595239 /nfs/dbraw/zinc/59/52/39/519595239.db2.gz BECRWNUJMZPXPA-UHFFFAOYSA-N -1 0 368.393 1.500 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCN(C(=O)C(C)(C)C)CC1)C2 ZINC000067688678 523544765 /nfs/dbraw/zinc/54/47/65/523544765.db2.gz XKQKWKPZDHCCQL-AWEZNQCLSA-N -1 0 374.485 1.815 50 30 FDEARM C=CC[C@@]1(CO)CCCN(C(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)C1 ZINC000091690317 524762583 /nfs/dbraw/zinc/76/25/83/524762583.db2.gz BQTBDHYUUBXJGJ-LJQANCHMSA-N -1 0 357.410 1.534 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101764822 525253283 /nfs/dbraw/zinc/25/32/83/525253283.db2.gz VXRHEJBPDSWHCJ-NSHDSACASA-N -1 0 374.422 1.577 50 30 FDEARM CCOC(=O)c1ccc(/N=C(\CC)c2c([O-])n(C)c(=O)n(C)c2=O)cc1 ZINC000102895280 525312477 /nfs/dbraw/zinc/31/24/77/525312477.db2.gz RFZISWYMJABXRD-CPNJWEJPSA-N -1 0 359.382 1.497 50 30 FDEARM O=C([O-])C[C@@H]1S[C@@H](N/N=C/c2ccc(Br)cc2)NC1=O ZINC000003909463 204115192 /nfs/dbraw/zinc/11/51/92/204115192.db2.gz IVNBXSULENOYRG-RJOCBQAISA-N -1 0 358.217 1.363 50 30 FDEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC ZINC000004802375 204163963 /nfs/dbraw/zinc/16/39/63/204163963.db2.gz NBKBSBIUCMZRND-WIJRQFRKSA-N -1 0 351.384 1.490 50 30 FDEARM COC(=O)c1sccc1[N-]/N=C(\C#N)S(=O)(=O)c1ccccn1 ZINC000006500263 204251239 /nfs/dbraw/zinc/25/12/39/204251239.db2.gz CFOXUSYARZUMIM-GZTJUZNOSA-N -1 0 350.381 1.653 50 30 FDEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)/C=C/c1ccccc1C#N ZINC000042257709 205093786 /nfs/dbraw/zinc/09/37/86/205093786.db2.gz HNHMHNIOLPWTIZ-ZHACJKMWSA-N -1 0 370.386 1.863 50 30 FDEARM Cc1nnc(=O)[nH]c1NN=Cc1ccccc1I ZINC000003946832 206164703 /nfs/dbraw/zinc/16/47/03/206164703.db2.gz JIPQWCIMWMSIHS-AWNIVKPZSA-N -1 0 355.139 1.524 50 30 FDEARM CCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)[n-]c(=O)c1C#N ZINC000005238927 206192652 /nfs/dbraw/zinc/19/26/52/206192652.db2.gz COYOQQRLNHDBTB-UHFFFAOYSA-N -1 0 374.422 1.952 50 30 FDEARM Cn1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2cccs2)n1 ZINC000000719969 518219142 /nfs/dbraw/zinc/21/91/42/518219142.db2.gz YAZUNALWODBOBM-LLVKDONJSA-N -1 0 357.351 1.648 50 30 FDEARM C=CCOc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br ZINC000002935629 518254158 /nfs/dbraw/zinc/25/41/58/518254158.db2.gz QIEOHBSOARCPIZ-UHFFFAOYSA-N -1 0 351.156 1.763 50 30 FDEARM COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(Br)c1O ZINC000008228479 518463409 /nfs/dbraw/zinc/46/34/09/518463409.db2.gz NPDCGZUXSNDHNC-LHHJGKSTSA-N -1 0 371.216 1.968 50 30 FDEARM CCOc1nc(C)nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)n1 ZINC000001226894 521602210 /nfs/dbraw/zinc/60/22/10/521602210.db2.gz YHVRQPXORKMKEG-UHFFFAOYSA-N -1 0 371.806 1.947 50 30 FDEARM CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2cc(C#N)ccc2[O-])C(=O)C1 ZINC000072311690 522212437 /nfs/dbraw/zinc/21/24/37/522212437.db2.gz ABYFIRAMMYWWEE-UHFFFAOYSA-N -1 0 374.397 1.282 50 30 FDEARM Cc1cnn(C2(C(=O)[O-])CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)c1 ZINC000072408026 522236399 /nfs/dbraw/zinc/23/63/99/522236399.db2.gz PKAUGBUIFOGYBN-UHFFFAOYSA-N -1 0 356.357 1.918 50 30 FDEARM COc1ccc(C=Nn2[n-]nc(C(=O)NCc3ccccc3)c2=O)cc1 ZINC000006006200 523459187 /nfs/dbraw/zinc/45/91/87/523459187.db2.gz HSKJFZQVXVNQLC-UDWIEESQSA-N -1 0 351.366 1.805 50 30 FDEARM COc1cccc2c1OC[C@H](CNC(=O)c1cc(C#N)c(=O)[n-]c1C)C2 ZINC000095353813 525029524 /nfs/dbraw/zinc/02/95/24/525029524.db2.gz IMYBQCNXPSAKPA-LBPRGKRZSA-N -1 0 353.378 1.957 50 30 FDEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)CCc2c(C)nc3ncnn3c2C)C1 ZINC000092003631 1007035347 /nfs/dbraw/zinc/03/53/47/1007035347.db2.gz DPHLJJQBQYTKPR-IBGZPJMESA-N -1 0 371.441 1.943 50 30 FDEARM COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000005027733 204186594 /nfs/dbraw/zinc/18/65/94/204186594.db2.gz HGIPQVZBQCEDCA-BONVTDFDSA-N -1 0 364.423 1.929 50 30 FDEARM COc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1OCC(=O)[O-] ZINC000004502471 263333551 /nfs/dbraw/zinc/33/35/51/263333551.db2.gz SHRJTYBHVROOSN-WUXMJOGZSA-N -1 0 350.352 1.265 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@@H](c3ccc4c(c3)OCO4)NN2)C1=O ZINC000009109571 518498115 /nfs/dbraw/zinc/49/81/15/518498115.db2.gz YKIDQVAQNALUTO-SFEFGNTJSA-N -1 0 356.338 1.313 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000091636311 524750387 /nfs/dbraw/zinc/75/03/87/524750387.db2.gz DGIJUPYIOQQUMJ-HXUWFJFHSA-N -1 0 368.437 1.562 50 30 FDEARM C=CCn1c([O-])c(C2=NN[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101761859 525253444 /nfs/dbraw/zinc/25/34/44/525253444.db2.gz PRMFRLHCPNFHGJ-LBPRGKRZSA-N -1 0 356.382 1.266 50 30 FDEARM C=CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000104142331 525395614 /nfs/dbraw/zinc/39/56/14/525395614.db2.gz YODLXZGZKZHRNU-QIIPPGSGSA-N -1 0 373.365 1.808 50 30 FDEARM C=CCN(CC(=O)[O-])C(=O)N[C@@H](c1nccn1C)c1ccccc1OC ZINC000888094370 808082529 /nfs/dbraw/zinc/08/25/29/808082529.db2.gz OWDIJEHRBRLHAV-MRXNPFEDSA-N -1 0 358.398 1.800 50 30 FDEARM N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(F)cc2F)C(=O)[O-])cc1 ZINC000005944810 207124346 /nfs/dbraw/zinc/12/43/46/207124346.db2.gz GXDWJUSBRBKYOO-CQSZACIVSA-N -1 0 366.345 1.811 50 30 FDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1C#N ZINC000032776395 208040423 /nfs/dbraw/zinc/04/04/23/208040423.db2.gz VAINFGWATXANBK-VIFPVBQESA-N -1 0 372.406 1.648 50 30 FDEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000026318901 519116882 /nfs/dbraw/zinc/11/68/82/519116882.db2.gz BDYZLFJNLWZDTK-UHFFFAOYSA-N -1 0 371.418 1.898 50 30 FDEARM COc1cc(NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc(OC)c1 ZINC000032776369 519538660 /nfs/dbraw/zinc/53/86/60/519538660.db2.gz RNWWTZQKOBVIOL-UHFFFAOYSA-N -1 0 360.395 1.698 50 30 FDEARM C#CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000040146662 519641385 /nfs/dbraw/zinc/64/13/85/519641385.db2.gz BTKNNXBCVKUTDY-UHFFFAOYSA-N -1 0 372.431 1.855 50 30 FDEARM N#CC1=C([O-])NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1 ZINC000057531200 522104964 /nfs/dbraw/zinc/10/49/64/522104964.db2.gz KITLSNSDVATFGU-QWHCGFSZSA-N -1 0 350.382 1.458 50 30 FDEARM C[C@H](NC(=O)C1CCCCC1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000089518728 524912272 /nfs/dbraw/zinc/91/22/72/524912272.db2.gz FHZULKYIZGCPBY-LBPRGKRZSA-N -1 0 363.439 1.448 50 30 FDEARM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccccc1S(N)(=O)=O ZINC000095960939 525111483 /nfs/dbraw/zinc/11/14/83/525111483.db2.gz MIZZMWXGBVJNBZ-UHFFFAOYSA-N -1 0 351.409 1.315 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101456641 525221205 /nfs/dbraw/zinc/22/12/05/525221205.db2.gz QBULVANEMXMDKQ-CQSZACIVSA-N -1 0 354.366 1.126 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101764827 525253026 /nfs/dbraw/zinc/25/30/26/525253026.db2.gz VXRHEJBPDSWHCJ-LLVKDONJSA-N -1 0 374.422 1.577 50 30 FDEARM COc1cccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccoc2)c1 ZINC000058187353 208562543 /nfs/dbraw/zinc/56/25/43/208562543.db2.gz LJZVSBIKKUVYPA-SNVBAGLBSA-N -1 0 352.368 1.752 50 30 FDEARM COc1cccc2c1OC[C@@H](CNC(=O)c1cc(C#N)c(=O)[n-]c1C)C2 ZINC000095353814 209024177 /nfs/dbraw/zinc/02/41/77/209024177.db2.gz IMYBQCNXPSAKPA-GFCCVEGCSA-N -1 0 353.378 1.957 50 30 FDEARM C=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000004044720 518284425 /nfs/dbraw/zinc/28/44/25/518284425.db2.gz LHVKGGUBSWIYNP-WWCMAUILSA-N -1 0 369.373 1.727 50 30 biogenic FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cccc(-n3cnnn3)c2)n1 ZINC000007980933 518447412 /nfs/dbraw/zinc/44/74/12/518447412.db2.gz LYXQHJUPEXIIQL-ZDUSSCGKSA-N -1 0 368.378 1.461 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NNC(=S)Nc2ccccc2)C1=O ZINC000013865130 518669813 /nfs/dbraw/zinc/66/98/13/518669813.db2.gz ZODHDCQBQXQOQE-ZRDIBKRKSA-N -1 0 359.411 1.220 50 30 FDEARM COc1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018195928 518795876 /nfs/dbraw/zinc/79/58/76/518795876.db2.gz RGECQYIYBNSVNO-CQSZACIVSA-N -1 0 357.326 1.923 50 30 FDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000040116147 519640687 /nfs/dbraw/zinc/64/06/87/519640687.db2.gz RXMMFLYRTYWDBS-UHFFFAOYSA-N -1 0 370.399 1.675 50 30 FDEARM COc1ccc(CC(=O)[N-]S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1F ZINC000040129940 519640862 /nfs/dbraw/zinc/64/08/62/519640862.db2.gz CUOBBPDZDBVQPO-UHFFFAOYSA-N -1 0 369.374 1.160 50 30 FDEARM CCN1C[C@@]2(CCCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)CCC1=O ZINC000072426123 522257909 /nfs/dbraw/zinc/25/79/09/522257909.db2.gz SSDQJEFWXMWHFE-LJQANCHMSA-N -1 0 356.426 1.420 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)COc2ccc(C(N)=O)cc2)s1 ZINC000064666729 525484374 /nfs/dbraw/zinc/48/43/74/525484374.db2.gz ASUMJMHRFPLVCQ-UHFFFAOYSA-N -1 0 354.409 1.880 50 30 FDEARM N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)[O-])nc1N ZINC000252489565 571280652 /nfs/dbraw/zinc/28/06/52/571280652.db2.gz JTNHWYIXQVQALU-UHFFFAOYSA-N -1 0 353.363 1.836 50 30 FDEARM C#CCCC1(CCC(=O)N2C[C@@H](C(=O)[O-])C[C@@H](c3cnn(C)c3)C2)N=N1 ZINC000952876863 960223169 /nfs/dbraw/zinc/22/31/69/960223169.db2.gz ZNQIUWOIAVQMRR-KGLIPLIRSA-N -1 0 357.414 1.793 50 30 FDEARM CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc([O-])c([N+](=O)[O-])c1)N2 ZINC000103336502 209251692 /nfs/dbraw/zinc/25/16/92/209251692.db2.gz IBQFXVFGSLSDFS-YFHOEESVSA-N -1 0 372.337 1.220 50 30 FDEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O ZINC000005344361 207094891 /nfs/dbraw/zinc/09/48/91/207094891.db2.gz BWOUJPRBGHSJCP-RGEMTFFCSA-N -1 0 356.201 1.845 50 30 FDEARM NC1=C(c2nncn2-c2ccccc2)C(=O)CN1c1cccc(C(=O)[O-])c1 ZINC000010037808 207293627 /nfs/dbraw/zinc/29/36/27/207293627.db2.gz POQKSLXVMSXOMA-UHFFFAOYSA-N -1 0 361.361 1.682 50 30 FDEARM CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CS)C(=O)[O-] ZINC000002564516 518243416 /nfs/dbraw/zinc/24/34/16/518243416.db2.gz KXNJZQMDSRVUDK-LBPRGKRZSA-N -1 0 354.453 1.567 50 30 FDEARM COc1cccc(N2CCN(C3=NC4(CCCC4)C(C#N)=C([O-])N3)CC2)c1 ZINC000009061091 518494582 /nfs/dbraw/zinc/49/45/82/518494582.db2.gz XIQYQAZWMPSYSP-QGZVFWFLSA-N -1 0 367.453 1.756 50 30 FDEARM N#CC1=C([O-])NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2 ZINC000009061065 518495758 /nfs/dbraw/zinc/49/57/58/518495758.db2.gz ATGNLOUPTQGNME-CQSZACIVSA-N -1 0 355.417 1.886 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O ZINC000013573737 518662707 /nfs/dbraw/zinc/66/27/07/518662707.db2.gz LZNMCQQQPLIMBW-RGEXLXHISA-N -1 0 368.378 1.853 50 30 FDEARM Cc1ccc(N2C[C@H](C(=O)Nc3n[n-]c(S(C)(=O)=O)n3)CC2=O)cc1 ZINC000060242214 522357154 /nfs/dbraw/zinc/35/71/54/522357154.db2.gz GNFZZVDEIHWETK-SNVBAGLBSA-N -1 0 363.399 1.158 50 30 FDEARM C#CCOc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cn2)cc1 ZINC000170645725 525655811 /nfs/dbraw/zinc/65/58/11/525655811.db2.gz YZNSTHGCFMBODH-UHFFFAOYSA-N -1 0 350.783 1.866 50 30 FDEARM Cc1cc(S(=O)(=O)N/N=C/c2ccc(C(=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000220979829 537495609 /nfs/dbraw/zinc/49/56/09/537495609.db2.gz IPIOWBDRMBRTTA-CXUHLZMHSA-N -1 0 363.351 1.914 50 30 FDEARM C/C(CCc1ccc2c(c1)OCO2)=N/N=C1\NC(=O)C[C@@H](C(=O)[O-])S1 ZINC000005060848 207077724 /nfs/dbraw/zinc/07/77/24/207077724.db2.gz OSVVYLAOBOFGJY-OCTXWABXSA-N -1 0 363.395 1.786 50 30 FDEARM N#Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])OCCO3)cc1 ZINC000012541660 207389770 /nfs/dbraw/zinc/38/97/70/207389770.db2.gz LGVHLJAFEMKRHA-UHFFFAOYSA-N -1 0 360.347 1.828 50 30 FDEARM COCCN1CCC[C@@]2(CCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)C1=O ZINC000091847533 209000230 /nfs/dbraw/zinc/00/02/30/209000230.db2.gz NSKCUDFWFLBIKN-IBGZPJMESA-N -1 0 372.425 1.068 50 30 FDEARM C=CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1[n-]cnc1C(=O)OCC ZINC000016956901 209081748 /nfs/dbraw/zinc/08/17/48/209081748.db2.gz WLJIYCXYRXVLGX-GEJMXKKLSA-N -1 0 366.399 1.267 50 30 FDEARM C#Cc1cccc(NS(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)c1 ZINC000057116864 522004761 /nfs/dbraw/zinc/00/47/61/522004761.db2.gz UDXQWHNMCQJXIV-UHFFFAOYSA-N -1 0 359.359 1.938 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3noc(-c4ccccc4)n3)C[C@H]2C1=O ZINC000077504450 523364295 /nfs/dbraw/zinc/36/42/95/523364295.db2.gz SJRPTTQHYAAIRZ-LIRRHRJNSA-N -1 0 368.393 1.268 50 30 FDEARM CCN(CC)c1ccc(/C=C/C(=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc1 ZINC000005370764 207097723 /nfs/dbraw/zinc/09/77/23/207097723.db2.gz ZPSNUQMUDMEQDU-FMIVXFBMSA-N -1 0 357.410 1.532 50 30 FDEARM COc1cccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)c1 ZINC000005485509 207102838 /nfs/dbraw/zinc/10/28/38/207102838.db2.gz KRZMEHDOCPVSNQ-HKWRFOASSA-N -1 0 353.407 1.953 50 30 FDEARM CCOC(=O)COc1ccc(Br)cc1CN=Nc1nnn[n-]1 ZINC000030734468 208004943 /nfs/dbraw/zinc/00/49/43/208004943.db2.gz XBSDYLANMHFMEA-NSIKDUERSA-N -1 0 369.179 1.350 50 30 FDEARM COc1ccc(NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc1OC ZINC000032776366 208040932 /nfs/dbraw/zinc/04/09/32/208040932.db2.gz OBTDHIGRISIZHX-UHFFFAOYSA-N -1 0 360.395 1.698 50 30 FDEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000042281162 208291242 /nfs/dbraw/zinc/29/12/42/208291242.db2.gz PYGJVJRTQSVMDU-SNVBAGLBSA-N -1 0 365.798 1.879 50 30 FDEARM COC(=O)c1ccc(C(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)s1 ZINC000042311858 208291626 /nfs/dbraw/zinc/29/16/26/208291626.db2.gz GNWKFVGGXRMWDT-UHFFFAOYSA-N -1 0 364.404 1.666 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@@]2(C1)CCCN(CC1CC1)C2=O ZINC000091416474 208975861 /nfs/dbraw/zinc/97/58/61/208975861.db2.gz HJMOEZDRGIWSSA-HXUWFJFHSA-N -1 0 368.437 1.832 50 30 FDEARM C/C(=N\c1ncn(Cc2ccccc2F)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101214 209020666 /nfs/dbraw/zinc/02/06/66/209020666.db2.gz AWJYRAKQQGTKAD-QGMBQPNBSA-N -1 0 361.358 1.422 50 30 FDEARM O=C([O-])C[C@H]1S[C@@H](N/N=C/c2ccc(Br)cc2)NC1=O ZINC000003909465 518282000 /nfs/dbraw/zinc/28/20/00/518282000.db2.gz IVNBXSULENOYRG-JHRVTLRHSA-N -1 0 358.217 1.363 50 30 FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCNC(=O)c2ccco2)n1 ZINC000006648684 518379859 /nfs/dbraw/zinc/37/98/59/518379859.db2.gz MDNBHKBNNVQOGU-LLVKDONJSA-N -1 0 361.379 1.584 50 30 FDEARM C/C(=N\c1ncn(Cc2cccc(C)c2)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101217 518473293 /nfs/dbraw/zinc/47/32/93/518473293.db2.gz SAPCOQUNSHVUOZ-VCHYOVAHSA-N -1 0 357.395 1.591 50 30 FDEARM O=C([O-])COc1ccccc1C=NN1C(=S)N=NC1c1ccccn1 ZINC000025762918 519081840 /nfs/dbraw/zinc/08/18/40/519081840.db2.gz BLPVBRVTXKRYOL-GIJQJNRQSA-N -1 0 355.379 1.974 50 30 FDEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOC)c(=O)[n-]2)cc1 ZINC000034764264 519596070 /nfs/dbraw/zinc/59/60/70/519596070.db2.gz HFOROEIHBAMJMW-UHFFFAOYSA-N -1 0 372.425 1.894 50 30 FDEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069343243 521862621 /nfs/dbraw/zinc/86/26/21/521862621.db2.gz HVNRSVKIFVKPNL-JSGCOSHPSA-N -1 0 352.412 1.337 50 30 FDEARM C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)[O-] ZINC000072328115 522216990 /nfs/dbraw/zinc/21/69/90/522216990.db2.gz UHSWHQOPHQKMIX-UHFFFAOYSA-N -1 0 362.411 1.579 50 30 FDEARM CCCN1C[C@@]2(C(=O)[O-])CN(C(=O)c3cc(F)cc(C#N)c3)C[C@H]2C1=O ZINC000072422908 522252916 /nfs/dbraw/zinc/25/29/16/522252916.db2.gz DCEIRITWTOHYRO-KBXCAEBGSA-N -1 0 359.357 1.093 50 30 FDEARM COc1c2ccc(C(=O)N3CCc4[n-]c(=O)c(C#N)cc4C3)cc2nn1C ZINC000225682196 537557119 /nfs/dbraw/zinc/55/71/19/537557119.db2.gz PGJFLOSYOLUULZ-UHFFFAOYSA-N -1 0 363.377 1.340 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)c2ccco2)cc1 ZINC000048583162 570957615 /nfs/dbraw/zinc/95/76/15/570957615.db2.gz ASPLOKAJSOSQFO-JTQLQIEISA-N -1 0 352.368 1.752 50 30 FDEARM C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)[O-])S1 ZINC000004565271 207029638 /nfs/dbraw/zinc/02/96/38/207029638.db2.gz OSVVYLAOBOFGJY-VVSAQIQQSA-N -1 0 363.395 1.786 50 30 FDEARM COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1 ZINC000006603370 207148783 /nfs/dbraw/zinc/14/87/83/207148783.db2.gz FEUSABHVVNIQKK-DYPRAHPUSA-N -1 0 367.383 1.109 50 30 FDEARM N#Cc1cnn(C(=O)c2ccc(S(=O)(=O)[N-]c3cccs3)cc2)c1N ZINC000012560685 207394781 /nfs/dbraw/zinc/39/47/81/207394781.db2.gz XZASWJMPUKJNNX-UHFFFAOYSA-N -1 0 373.419 1.888 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC(CCN2CCCC2=O)CC1 ZINC000077422912 523332728 /nfs/dbraw/zinc/33/27/28/523332728.db2.gz KQTCBSBWOSHURM-UHFFFAOYSA-N -1 0 356.426 1.832 50 30 FDEARM C=CCn1c([O-])c(C2=NN[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101761782 525252646 /nfs/dbraw/zinc/25/26/46/525252646.db2.gz HJZYCRPJHVEPRQ-CYBMUJFWSA-N -1 0 356.382 1.266 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000048581229 570957630 /nfs/dbraw/zinc/95/76/30/570957630.db2.gz SPUHAHOKYIDDFA-UHFFFAOYSA-N -1 0 369.420 1.792 50 30 FDEARM C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 ZINC000121268214 209354188 /nfs/dbraw/zinc/35/41/88/209354188.db2.gz KGCJBLZVMSZEBX-UFBFGSQYSA-N -1 0 362.329 1.949 50 30 FDEARM NC(=O)c1ccc(N=Nc2c(=O)n(C(N)=S)[n-]c2-c2ccccc2)cc1 ZINC000100530574 209214351 /nfs/dbraw/zinc/21/43/51/209214351.db2.gz FESHWUYQBUHUAD-KGENOOAVSA-N -1 0 366.406 1.044 50 30 FDEARM NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(S(=O)(=O)[O-])cc1 ZINC000005009272 207071605 /nfs/dbraw/zinc/07/16/05/207071605.db2.gz KCZCZKLBCMKHMX-UHFFFAOYSA-N -1 0 370.390 1.526 50 30 FDEARM CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000005573846 207106597 /nfs/dbraw/zinc/10/65/97/207106597.db2.gz DRYPUULGPLRAFL-INIZCTEOSA-N -1 0 367.427 1.269 50 30 FDEARM COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccccc2)C([O-])=N1 ZINC000071283648 208760294 /nfs/dbraw/zinc/76/02/94/208760294.db2.gz PNSDVSCJZHLEGW-RVZJCZPVSA-N -1 0 365.393 1.502 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]c2ncn(-c3ccccn3)n2)cc1Cl ZINC000095457208 209053454 /nfs/dbraw/zinc/05/34/54/209053454.db2.gz JQFXKFMIEXFGBQ-UHFFFAOYSA-N -1 0 360.786 1.988 50 30 FDEARM Cc1cc(N(C)N)nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)n1 ZINC000002266699 518240652 /nfs/dbraw/zinc/24/06/52/518240652.db2.gz RTTQQYRWNADUJT-UHFFFAOYSA-N -1 0 370.822 1.463 50 30 FDEARM CN(C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O)C1(C#N)CCCCC1 ZINC000007982425 518446647 /nfs/dbraw/zinc/44/66/47/518446647.db2.gz MSBCRIPXJDBVOS-UHFFFAOYSA-N -1 0 368.393 1.780 50 30 FDEARM O=C(C[C@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccccc1 ZINC000071287871 522107875 /nfs/dbraw/zinc/10/78/75/522107875.db2.gz KFHKPXADMRSLSH-SKCQWOFPSA-N -1 0 351.366 1.199 50 30 FDEARM C=CCn1c([O-])c(C2=NN[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101761863 525253509 /nfs/dbraw/zinc/25/35/09/525253509.db2.gz PRMFRLHCPNFHGJ-GFCCVEGCSA-N -1 0 356.382 1.266 50 30 FDEARM C=CCNC(=O)CCc1nnc(-c2ccc(OCCOCC)cc2)[n-]c1=O ZINC000034763525 206756448 /nfs/dbraw/zinc/75/64/48/206756448.db2.gz IPOOWNFOWMZTQF-UHFFFAOYSA-N -1 0 372.425 1.894 50 30 FDEARM C=CCN1C(=O)C(=Cc2cn(CC(=O)[O-])c3ccccc23)C(=O)NC1=S ZINC000009010104 518495387 /nfs/dbraw/zinc/49/53/87/518495387.db2.gz YIAZGAWIKPYTSV-MDWZMJQESA-N -1 0 369.402 1.950 50 30 FDEARM C=CCn1c(C)cc(C(=O)CN2[N-]S(=O)(=O)c3ccccc3C2=O)c1C ZINC000003391042 519168346 /nfs/dbraw/zinc/16/83/46/519168346.db2.gz PEZWJESYAXROLI-UHFFFAOYSA-N -1 0 373.434 1.823 50 30 FDEARM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2ccccc2C)n1 ZINC000075252184 522897596 /nfs/dbraw/zinc/89/75/96/522897596.db2.gz KNJASXAPHRNGKN-UHFFFAOYSA-N -1 0 352.372 1.517 50 30 FDEARM COc1ccccc1N1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1 ZINC000095483272 537067964 /nfs/dbraw/zinc/06/79/64/537067964.db2.gz VSOVFZYQBNNPCV-OAHLLOKOSA-N -1 0 367.453 1.756 50 30 FDEARM N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nc1N ZINC000216282638 537449192 /nfs/dbraw/zinc/44/91/92/537449192.db2.gz PPCISXUAMULMHH-UHFFFAOYSA-N -1 0 353.363 1.836 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 ZINC000222680054 537511761 /nfs/dbraw/zinc/51/17/61/537511761.db2.gz GVCCIMMAWMVVMG-ISTRZQFTSA-N -1 0 352.394 1.062 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000048421824 570954273 /nfs/dbraw/zinc/95/42/73/570954273.db2.gz AIEHGJXEGMKNBC-LLVKDONJSA-N -1 0 363.482 1.561 50 30 FDEARM C=CCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 ZINC000023560701 210160119 /nfs/dbraw/zinc/16/01/19/210160119.db2.gz WQYXMGWDPIDYCJ-UHFFFAOYSA-N -1 0 373.438 1.086 50 30 FDEARM C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1O ZINC000001201139 210148671 /nfs/dbraw/zinc/14/86/71/210148671.db2.gz IPNRWLOWGXVMIO-UKTHLTGXSA-N -1 0 358.419 1.942 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3nnc(-c4ccccc4)s3)C[C@H]2C1=O ZINC000077504017 210067983 /nfs/dbraw/zinc/06/79/83/210067983.db2.gz HCMZIZFLOOMOJR-SCLBCKFNSA-N -1 0 370.434 1.741 50 30 FDEARM C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)[O-] ZINC000072328107 210064858 /nfs/dbraw/zinc/06/48/58/210064858.db2.gz RINNRTQCVZUZHU-UHFFFAOYSA-N -1 0 362.411 1.579 50 30 FDEARM COc1cnc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)cn1 ZINC000225397843 222838173 /nfs/dbraw/zinc/83/81/73/222838173.db2.gz JNXXEMWGTPKBRA-UHFFFAOYSA-N -1 0 369.200 1.920 50 30 FDEARM COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000020113203 220313701 /nfs/dbraw/zinc/31/37/01/220313701.db2.gz BRIZTIAFIXCVRV-INIZCTEOSA-N -1 0 363.366 1.853 50 30 biogenic FDEARM Cn1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2ccccc2)n1 ZINC000000974303 210297500 /nfs/dbraw/zinc/29/75/00/210297500.db2.gz CDHOVXGQCCAHMK-ZDUSSCGKSA-N -1 0 351.322 1.586 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O ZINC000100512317 222246281 /nfs/dbraw/zinc/24/62/81/222246281.db2.gz UUCKDWPQLUZRLC-XMHGGMMESA-N -1 0 368.378 1.853 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000006658644 518379622 /nfs/dbraw/zinc/37/96/22/518379622.db2.gz ZJUJTRQBUUDYIP-PDXPXHEVSA-N -1 0 353.400 1.341 50 30 FDEARM CCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000008396624 518474791 /nfs/dbraw/zinc/47/47/91/518474791.db2.gz MXLJZBKRPAFYCB-UHFFFAOYSA-N -1 0 354.432 1.570 50 30 FDEARM COc1ccc(N2CCN(C3=NC4(CCCC4)C(C#N)=C([O-])N3)CC2)cc1 ZINC000009306120 518501059 /nfs/dbraw/zinc/50/10/59/518501059.db2.gz SYIIJDKLTFRMEP-QGZVFWFLSA-N -1 0 367.453 1.756 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@@]2(C1)c1ccccc1NC2=O ZINC000072126335 522156156 /nfs/dbraw/zinc/15/61/56/522156156.db2.gz CORVLOQBIPHYPY-HXUWFJFHSA-N -1 0 362.389 1.681 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(C(=O)C(C)(C)C)CC1)C2 ZINC000067688677 523545071 /nfs/dbraw/zinc/54/50/71/523545071.db2.gz XKQKWKPZDHCCQL-CQSZACIVSA-N -1 0 374.485 1.815 50 30 FDEARM N#CCCn1ccc([N-]S(=O)(=O)c2cnn(Cc3ccccc3)c2)n1 ZINC000117740990 525386989 /nfs/dbraw/zinc/38/69/89/525386989.db2.gz CPLMNYZNVAOIGC-UHFFFAOYSA-N -1 0 356.411 1.842 50 30 FDEARM C=CCn1nc(C)c(C(=O)N2C[C@H](CC(=O)[O-])[C@H](c3cn[nH]n3)C2)c1C ZINC000299774152 571107395 /nfs/dbraw/zinc/10/73/95/571107395.db2.gz BITUZHXSELOZAE-QWHCGFSZSA-N -1 0 358.402 1.135 50 30 FDEARM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nonc1C(=O)N1CCCC1 ZINC000253428649 571313167 /nfs/dbraw/zinc/31/31/67/571313167.db2.gz KGGLNFIBCVSOAT-UHFFFAOYSA-N -1 0 361.383 1.287 50 30 FDEARM C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)[O-] ZINC000072328151 210065208 /nfs/dbraw/zinc/06/52/08/210065208.db2.gz DCIINBFZDVIPDJ-UHFFFAOYSA-N -1 0 350.375 1.710 50 30 FDEARM C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@](C)(C(=O)[O-])C2)c1 ZINC000097165181 222166027 /nfs/dbraw/zinc/16/60/27/222166027.db2.gz VBWYZFKOHKOMKB-KRWDZBQOSA-N -1 0 366.439 1.478 50 30 FDEARM NC(=O)CN1C(C(=O)c2ccccc2)=C([O-])c2ccccc2S1(=O)=O ZINC000100093363 222236441 /nfs/dbraw/zinc/23/64/41/222236441.db2.gz LMYOLJFIEIQBBA-UHFFFAOYSA-N -1 0 358.375 1.286 50 30 FDEARM C=C(C)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000004044726 518284459 /nfs/dbraw/zinc/28/44/59/518284459.db2.gz LHVKGGUBSWIYNP-CXNWZFPZSA-N -1 0 369.373 1.727 50 30 biogenic FDEARM NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cccc(C(=O)[O-])c1 ZINC000005694366 518353194 /nfs/dbraw/zinc/35/31/94/518353194.db2.gz UIJCOEXLGOWYFD-UHFFFAOYSA-N -1 0 362.345 1.338 50 30 FDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc2c(c1)C[C@H](C)N2C(C)=O ZINC000040116170 519640674 /nfs/dbraw/zinc/64/06/74/519640674.db2.gz VJMIPIDHFPCPIQ-NSHDSACASA-N -1 0 353.444 1.977 50 30 FDEARM CCOC(=O)N=c1[n-]nc([C@@H](NC(=O)c2ccccc2)C(=O)OC)s1 ZINC000028405528 520390360 /nfs/dbraw/zinc/39/03/60/520390360.db2.gz RQGWLZBRXZQWPP-SNVBAGLBSA-N -1 0 364.383 1.764 50 30 FDEARM CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000066002549 522933820 /nfs/dbraw/zinc/93/38/20/522933820.db2.gz WWGHEZDDGDYRFW-UHFFFAOYSA-N -1 0 351.428 1.897 50 30 FDEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCC(=O)[O-])cc1 ZINC000001004107 210148710 /nfs/dbraw/zinc/14/87/10/210148710.db2.gz PLXIMHXWQYFVNK-UHFFFAOYSA-N -1 0 352.412 1.853 50 30 FDEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Cl)c1OC ZINC000004802146 210565717 /nfs/dbraw/zinc/56/57/17/210565717.db2.gz PRPMBIICSDCSCA-WTSVEOLSSA-N -1 0 371.802 1.753 50 30 FDEARM N#Cc1cnc(N2CCC(Oc3ccccc3F)(C(=O)[O-])CC2)nc1N ZINC000072423092 136146168 /nfs/dbraw/zinc/14/61/68/136146168.db2.gz ASVMKSYXDJTRKU-UHFFFAOYSA-N -1 0 357.345 1.572 50 30 FDEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000072433352 136147077 /nfs/dbraw/zinc/14/70/77/136147077.db2.gz HERWTWBXJCBKGO-UHFFFAOYSA-N -1 0 374.404 1.873 50 30 FDEARM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C(N)=O)cc1 ZINC000100149708 222236924 /nfs/dbraw/zinc/23/69/24/222236924.db2.gz UBMBSBGWWPDMJO-HMMYKYKNSA-N -1 0 366.337 1.884 50 30 FDEARM C=CCOC(=O)NC[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)[O-] ZINC000100231016 222239640 /nfs/dbraw/zinc/23/96/40/222239640.db2.gz CVSBVPHKIWSYOZ-LLVKDONJSA-N -1 0 352.387 1.174 50 30 FDEARM COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OC ZINC000005151645 518332667 /nfs/dbraw/zinc/33/26/67/518332667.db2.gz QINMLACSZUVNIE-OPFCKLNOSA-N -1 0 351.384 1.490 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000006658645 518378805 /nfs/dbraw/zinc/37/88/05/518378805.db2.gz ZJUJTRQBUUDYIP-AMHNQIPVSA-N -1 0 353.400 1.341 50 30 FDEARM CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1ccccc1C#N)CC2 ZINC000091494429 524717360 /nfs/dbraw/zinc/71/73/60/524717360.db2.gz ILRGZOJZLVPQHO-INIZCTEOSA-N -1 0 355.394 1.486 50 30 FDEARM O=c1[n-][nH]c(=O)c2cccc(N=Cc3cc4c(cc3[N+](=O)[O-])OCO4)c12 ZINC000252640596 537250948 /nfs/dbraw/zinc/25/09/48/537250948.db2.gz YVGHLVUELXNRSR-UHFFFAOYSA-N -1 0 354.278 1.604 50 30 FDEARM C#CCCC1(CCC(=O)N2CCC[C@H](N(CC(=O)[O-])C(C)=O)CC2)N=N1 ZINC000952876278 960221668 /nfs/dbraw/zinc/22/16/68/960221668.db2.gz KCNDXUUUHCCLKD-HNNXBMFYSA-N -1 0 362.430 1.656 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3nc(-c4ccccc4)no3)C[C@H]2C1=O ZINC000077358995 210069394 /nfs/dbraw/zinc/06/93/94/210069394.db2.gz MJZXRNGNGHHABY-SCLBCKFNSA-N -1 0 354.366 1.272 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(F)c(F)c1 ZINC000061721544 212027310 /nfs/dbraw/zinc/02/73/10/212027310.db2.gz UNAOLPOFNXXWKQ-UNUHRMFVSA-N -1 0 371.347 1.772 50 30 FDEARM NC(=S)N/N=C\c1cn(CCC(=O)[O-])nc1-c1cccc([N+](=O)[O-])c1 ZINC000009636878 210290021 /nfs/dbraw/zinc/29/00/21/210290021.db2.gz KSHLPEDKGWMXLE-APSNUPSMSA-N -1 0 362.371 1.100 50 30 FDEARM CC(NC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100226301 222239406 /nfs/dbraw/zinc/23/94/06/222239406.db2.gz OOPHPIROXHIGQH-NSHDSACASA-N -1 0 368.430 1.786 50 30 FDEARM CCCCCCCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C ZINC000001797195 518236392 /nfs/dbraw/zinc/23/63/92/518236392.db2.gz BJHLTKRZTNWZDJ-UHFFFAOYSA-N -1 0 368.459 1.581 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000006659772 518379924 /nfs/dbraw/zinc/37/99/24/518379924.db2.gz ATEOVWAMRRYFRX-RRPDAFEBSA-N -1 0 371.390 1.480 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000006660154 518381662 /nfs/dbraw/zinc/38/16/62/518381662.db2.gz LLAANVIEEMIHIU-FPYSRQLISA-N -1 0 369.855 1.855 50 30 FDEARM COc1cc(Br)cc(/C=N/Nc2nc(=O)c(C)n[n-]2)c1O ZINC000007809864 518437774 /nfs/dbraw/zinc/43/77/74/518437774.db2.gz DZCVZYYLHSXZBD-LHHJGKSTSA-N -1 0 354.164 1.396 50 30 FDEARM N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036358721 519619931 /nfs/dbraw/zinc/61/99/31/519619931.db2.gz ORIRKHODBVRDSW-GOSISDBHSA-N -1 0 370.409 1.383 50 30 FDEARM CS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2)cc1 ZINC000048595189 570957581 /nfs/dbraw/zinc/95/75/81/570957581.db2.gz CKJCOKBIKPZGBH-UHFFFAOYSA-N -1 0 353.421 1.925 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)c2ccoc2)cc1 ZINC000048584850 570958030 /nfs/dbraw/zinc/95/80/30/570958030.db2.gz LJCRQXUWBUTHRT-JTQLQIEISA-N -1 0 352.368 1.752 50 30 FDEARM C=CCN(CC(=O)[O-])C(=O)N[C@H](c1nccn1C)c1ccccc1OC ZINC000888094369 808082610 /nfs/dbraw/zinc/08/26/10/808082610.db2.gz OWDIJEHRBRLHAV-INIZCTEOSA-N -1 0 358.398 1.800 50 30 FDEARM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccccc2C#N)ccc1C ZINC000012605590 220013863 /nfs/dbraw/zinc/01/38/63/220013863.db2.gz ONHSXJRAASJZFB-UHFFFAOYSA-N -1 0 365.436 1.576 50 30 FDEARM O=C([N-]S(=O)(=O)c1ccccc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000048588093 211877912 /nfs/dbraw/zinc/87/79/12/211877912.db2.gz IRYJNZWHRPDANL-UHFFFAOYSA-N -1 0 350.327 1.850 50 30 FDEARM N#Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)[O-])cc2)c1 ZINC000023763629 211396785 /nfs/dbraw/zinc/39/67/85/211396785.db2.gz UCXUIFNUIAXKNN-UHFFFAOYSA-N -1 0 373.390 1.564 50 30 FDEARM COc1cc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)cc([N+](=O)[O-])c1[O-] ZINC000018196007 211193983 /nfs/dbraw/zinc/19/39/83/211193983.db2.gz CHPXGLFRUDMSLT-ZDUSSCGKSA-N -1 0 358.314 1.318 50 30 FDEARM O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000020790088 527377843 /nfs/dbraw/zinc/37/78/43/527377843.db2.gz JRIWDBPNCCULFC-WZNMUWDYSA-N -1 0 361.310 1.722 50 30 FDEARM C[C@H](NC(=O)C=Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000048532038 570956678 /nfs/dbraw/zinc/95/66/78/570956678.db2.gz NGYQYBPLDWZSCQ-LXKVQUBZSA-N -1 0 359.407 1.945 50 30 FDEARM C=CCN1C(=O)C(=CC(=O)OC)S/C1=N\c1[n-]cnc1C(=O)OCC ZINC000004817990 210080454 /nfs/dbraw/zinc/08/04/54/210080454.db2.gz XSEWQAZATZCTQP-XTYJSQAGSA-N -1 0 364.383 1.392 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3ncccc3C(F)(F)F)C[C@H]2C1=O ZINC000072410769 210064985 /nfs/dbraw/zinc/06/49/85/210064985.db2.gz DICWHQWXIOMOEN-XHDPSFHLSA-N -1 0 355.316 1.636 50 30 FDEARM N#Cc1cnc(N2CCC(Oc3ccc(F)cc3)(C(=O)[O-])CC2)nc1N ZINC000072432117 136146976 /nfs/dbraw/zinc/14/69/76/136146976.db2.gz JYEFPBOHHSYRKN-UHFFFAOYSA-N -1 0 357.345 1.572 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000006658665 518379462 /nfs/dbraw/zinc/37/94/62/518379462.db2.gz GUPZKKGCESETDN-PDXPXHEVSA-N -1 0 353.400 1.341 50 30 FDEARM O=C(NCc1ccccc1)c1ccccc1NN=C1C(=O)[N-]C(=O)NC1=O ZINC000006885189 526738626 /nfs/dbraw/zinc/73/86/26/526738626.db2.gz BIWIQDJJJXDUAJ-UHFFFAOYSA-N -1 0 365.349 1.591 50 30 FDEARM CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=NN1CCN(C)CC1 ZINC000252460642 537249920 /nfs/dbraw/zinc/24/99/20/537249920.db2.gz HAIAAMJTFCGJAG-UHFFFAOYSA-N -1 0 372.429 1.608 50 30 FDEARM CCOC(=O)c1csc(=NN=Cc2cc([N+](=O)[O-])ccc2[O-])n1C ZINC000252629622 537250879 /nfs/dbraw/zinc/25/08/79/537250879.db2.gz UKEHMIQEOKIVOP-UHFFFAOYSA-N -1 0 350.356 1.812 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CS[C@H]2CCS(=O)(=O)C2)cc1 ZINC000048421827 570954320 /nfs/dbraw/zinc/95/43/20/570954320.db2.gz AIEHGJXEGMKNBC-NSHDSACASA-N -1 0 363.482 1.561 50 30 FDEARM Cc1noc(C)c1CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000048461719 570955856 /nfs/dbraw/zinc/95/58/56/570955856.db2.gz JPQZAFFNIQNHKX-UHFFFAOYSA-N -1 0 352.368 1.951 50 30 FDEARM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccc2c(c1)OCO2 ZINC000048642555 570958531 /nfs/dbraw/zinc/95/85/31/570958531.db2.gz LZSKIGFCTIXAOV-UHFFFAOYSA-N -1 0 374.374 1.994 50 30 FDEARM CNS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000083882453 571056147 /nfs/dbraw/zinc/05/61/47/571056147.db2.gz ZWWOARLPRGGABA-UHFFFAOYSA-N -1 0 354.409 1.288 50 30 FDEARM C#CCCC1(CCC(=O)N2CCC(N3C[C@H](C(=O)[O-])CC3=O)CC2)N=N1 ZINC000952879461 960222909 /nfs/dbraw/zinc/22/29/09/960222909.db2.gz RDVKTCGCHDEZQK-CYBMUJFWSA-N -1 0 360.414 1.266 50 30 FDEARM CC(C)[C@@H](NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)C(=O)[O-] ZINC000261656065 178599337 /nfs/dbraw/zinc/59/93/37/178599337.db2.gz IMAPUUBCTHVODG-LLVKDONJSA-N -1 0 350.318 1.965 50 30 FDEARM C#CCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000002192984 210150999 /nfs/dbraw/zinc/15/09/99/210150999.db2.gz SELHISDZGKHGLM-MDWZMJQESA-N -1 0 363.416 1.993 50 30 FDEARM C#CCOc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)NCC2 ZINC000095961243 210090128 /nfs/dbraw/zinc/09/01/28/210090128.db2.gz PRSXIJWCHAWBEI-UHFFFAOYSA-N -1 0 374.393 1.924 50 30 FDEARM Cc1nc(=O)[n-]c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C#N ZINC000032776394 211560399 /nfs/dbraw/zinc/56/03/99/211560399.db2.gz VAINFGWATXANBK-SECBINFHSA-N -1 0 372.406 1.648 50 30 FDEARM CN(/N=C/c1cccc(C(=O)[O-])c1O)C1=NS(=O)(=O)c2ccccc21 ZINC000004320609 210523670 /nfs/dbraw/zinc/52/36/70/210523670.db2.gz QSYOMYYRLKBJFG-RQZCQDPDSA-N -1 0 359.363 1.505 50 30 FDEARM C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)O1 ZINC000126322212 525298939 /nfs/dbraw/zinc/29/89/39/525298939.db2.gz GHDIIHAASSVTKE-QPUJVOFHSA-N -1 0 373.228 1.693 50 30 FDEARM Cc1cccc(S(=O)(=O)[N-]C(=O)CS[C@@H]2CCS(=O)(=O)C2)c1 ZINC000048511372 570956588 /nfs/dbraw/zinc/95/65/88/570956588.db2.gz UKRAWDWBQAJXCN-LLVKDONJSA-N -1 0 363.482 1.561 50 30 FDEARM COc1cc(CC(=O)[N-]S(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C ZINC000048510378 570956669 /nfs/dbraw/zinc/95/66/69/570956669.db2.gz LMQCJHULQCSKQS-UHFFFAOYSA-N -1 0 362.407 1.990 50 30 FDEARM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1 ZINC000095349123 210083742 /nfs/dbraw/zinc/08/37/42/210083742.db2.gz WNWHNJNHBDRAGB-INIZCTEOSA-N -1 0 374.418 1.707 50 30 FDEARM C=C(C)[C@@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@@]21O3 ZINC000004044721 219536107 /nfs/dbraw/zinc/53/61/07/219536107.db2.gz LHVKGGUBSWIYNP-RAPQVLNZSA-N -1 0 369.373 1.727 50 30 biogenic FDEARM NC(=O)COc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000016525509 220186927 /nfs/dbraw/zinc/18/69/27/220186927.db2.gz HLQSDHFQKVATNE-AWQFTUOYSA-N -1 0 361.365 1.816 50 30 FDEARM Cc1nc(=O)[n-]c(SCC(=O)N2CCN(c3ccccc3)CC2)c1C#N ZINC000010255231 132381649 /nfs/dbraw/zinc/38/16/49/132381649.db2.gz XKDZIKNNQHVSQR-UHFFFAOYSA-N -1 0 369.450 1.391 50 30 FDEARM CS(=O)(=O)Cc1cccc(S(=O)(=O)[N-]c2ccccc2C#N)c1 ZINC000095447969 221904984 /nfs/dbraw/zinc/90/49/84/221904984.db2.gz IDFNDQTWEMBLRQ-UHFFFAOYSA-N -1 0 350.421 1.904 50 30 FDEARM CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)CCC2 ZINC000100593156 222248015 /nfs/dbraw/zinc/24/80/15/222248015.db2.gz PPSLRDNSYWDYKX-OMCISZLKSA-N -1 0 365.436 1.263 50 30 FDEARM O=C([O-])c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000004948944 518321614 /nfs/dbraw/zinc/32/16/14/518321614.db2.gz ZNWQSRVWWIWIHO-LBPRGKRZSA-N -1 0 353.334 1.326 50 30 FDEARM COc1ccc(-c2nc(SCC(=O)NC3CC3)[n-]c(=O)c2C#N)cc1 ZINC000031610567 519447764 /nfs/dbraw/zinc/44/77/64/519447764.db2.gz BDJGPYYQQLXFQJ-UHFFFAOYSA-N -1 0 356.407 1.688 50 30 FDEARM C[C@H](NC(=O)c1cccs1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000042303683 519687442 /nfs/dbraw/zinc/68/74/42/519687442.db2.gz NHBSMBFCLMAQFG-JTQLQIEISA-N -1 0 363.420 1.243 50 30 FDEARM COC(=O)c1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)s1 ZINC000042307409 519687476 /nfs/dbraw/zinc/68/74/76/519687476.db2.gz USQWJDGLHUTDFC-UHFFFAOYSA-N -1 0 364.404 1.666 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@]2(C1)c1ccccc1NC2=O ZINC000072126336 522156470 /nfs/dbraw/zinc/15/64/70/522156470.db2.gz CORVLOQBIPHYPY-FQEVSTJZSA-N -1 0 362.389 1.681 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCN(C(=O)OCC)CC1)C2 ZINC000067786838 523586808 /nfs/dbraw/zinc/58/68/08/523586808.db2.gz BJCCZLRFDDWLJS-CYBMUJFWSA-N -1 0 362.430 1.399 50 30 FDEARM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)c1ccc2c(c1)OCC(=O)N2 ZINC000048616995 221014620 /nfs/dbraw/zinc/01/46/20/221014620.db2.gz TVYPYNSAHJEHOZ-UHFFFAOYSA-N -1 0 368.317 1.989 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1c(F)cccc1F ZINC000071287606 221340608 /nfs/dbraw/zinc/34/06/08/221340608.db2.gz DYZAAXHHFCWMOV-MNUWJXFPSA-N -1 0 371.347 1.772 50 30 FDEARM Nc1nonc1/C(=N\[O-])N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000014920032 132875432 /nfs/dbraw/zinc/87/54/32/132875432.db2.gz XXKPIHVGHOWMKM-DTQAZKPQSA-N -1 0 367.753 1.171 50 30 FDEARM CS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(F)cc1C#N ZINC000095995701 221987732 /nfs/dbraw/zinc/98/77/32/221987732.db2.gz XPDZQYDTZQZXDJ-UHFFFAOYSA-N -1 0 354.384 1.902 50 30 FDEARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC#N ZINC000002910325 518254031 /nfs/dbraw/zinc/25/40/31/518254031.db2.gz BVAYJDBRZQITKX-KPKJPENVSA-N -1 0 364.404 1.883 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000006658647 518379704 /nfs/dbraw/zinc/37/97/04/518379704.db2.gz ZJUJTRQBUUDYIP-FPYSRQLISA-N -1 0 353.400 1.341 50 30 FDEARM C=CCn1c([O-])c([C@H]2c3[nH]c4ccccc4c3CCN2C)c(=O)[nH]c1=O ZINC000009332215 518503617 /nfs/dbraw/zinc/50/36/17/518503617.db2.gz CVCVDZZKMUMZHK-INIZCTEOSA-N -1 0 352.394 1.487 50 30 biogenic FDEARM N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)c1 ZINC000023990354 518972339 /nfs/dbraw/zinc/97/23/39/518972339.db2.gz QWNOADSXHLLLTD-UHFFFAOYSA-N -1 0 359.363 1.173 50 30 FDEARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCC#N)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036358318 519620242 /nfs/dbraw/zinc/62/02/42/519620242.db2.gz CZCUUGSERIPKKY-QGZVFWFLSA-N -1 0 370.409 1.533 50 30 FDEARM O=C([N-]S(=O)(=O)C1=Cc2ccccc2CC1)[C@H]1CCS(=O)(=O)C1 ZINC000071843996 522135328 /nfs/dbraw/zinc/13/53/28/522135328.db2.gz OQTHHDDMJPODMH-ZDUSSCGKSA-N -1 0 355.437 1.695 50 30 FDEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCC[C@@H](C(=O)c2nccn2C)C1 ZINC000077340529 523301476 /nfs/dbraw/zinc/30/14/76/523301476.db2.gz IOSUIXTXAVKDKZ-GFCCVEGCSA-N -1 0 353.382 1.436 50 30 FDEARM COC(=O)N[C@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000064666794 523466275 /nfs/dbraw/zinc/46/62/75/523466275.db2.gz QPDMGKYIEZWVHO-CQSZACIVSA-N -1 0 363.395 1.694 50 30 FDEARM COC(=O)c1[nH]c(C)c(C([O-])=CC(=O)C(=O)NCc2cccnc2)c1C ZINC000100946434 525216973 /nfs/dbraw/zinc/21/69/73/525216973.db2.gz DXLAUSDPQQGWAY-AUWJEWJLSA-N -1 0 357.366 1.754 50 30 FDEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)CCO3)cc1 ZINC000048491992 570956048 /nfs/dbraw/zinc/95/60/48/570956048.db2.gz HPITVRONOIKZAI-UHFFFAOYSA-N -1 0 374.418 1.951 50 30 FDEARM Cc1cc(=O)c(C(=O)[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c[nH]1 ZINC000084068197 671474927 /nfs/dbraw/zinc/47/49/27/671474927.db2.gz SUGMZJPKLFTKIG-UHFFFAOYSA-N -1 0 351.340 1.426 50 30 FDEARM CC#CCS(=O)(=O)[N-]C(=O)CCc1cc(OC)c(OC)c(OC)c1 ZINC000241810047 222920225 /nfs/dbraw/zinc/92/02/25/222920225.db2.gz SCQZFWOYDXIRRF-UHFFFAOYSA-N -1 0 355.412 1.114 50 30 FDEARM CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000012525937 220002590 /nfs/dbraw/zinc/00/25/90/220002590.db2.gz JLNKOGSTEVDBOX-UHFFFAOYSA-N -1 0 365.436 1.657 50 30 FDEARM N#CCCN(CC1CC1)S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2 ZINC000544923601 541855074 /nfs/dbraw/zinc/85/50/74/541855074.db2.gz NMKHIJZFWNFLTE-UHFFFAOYSA-N -1 0 366.395 1.470 50 30 FDEARM Cc1nn(CCC(=O)[O-])c(C)c1-c1cc(-c2cnn(C)c2)c(C#N)c(N)n1 ZINC000071762231 221369438 /nfs/dbraw/zinc/36/94/38/221369438.db2.gz GMXLTUFNHKNESI-UHFFFAOYSA-N -1 0 365.397 1.891 50 30 FDEARM CCOC(=O)[C@@H](CSC(=O)/C=C(\C)C(=O)[O-])NC(=O)OC(C)(C)C ZINC000004014094 518283120 /nfs/dbraw/zinc/28/31/20/518283120.db2.gz YOXPUGHVZRVDQO-TTZKWOQHSA-N -1 0 361.416 1.734 50 30 FDEARM COc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000005483902 518345557 /nfs/dbraw/zinc/34/55/57/518345557.db2.gz LKBJCSIOCYZMIP-HMMYKYKNSA-N -1 0 353.407 1.953 50 30 FDEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC ZINC000006498141 518373476 /nfs/dbraw/zinc/37/34/76/518373476.db2.gz NBKBSBIUCMZRND-GGNJANJASA-N -1 0 351.384 1.490 50 30 FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCNC(=O)c2ccco2)n1 ZINC000006648680 518379023 /nfs/dbraw/zinc/37/90/23/518379023.db2.gz MDNBHKBNNVQOGU-NSHDSACASA-N -1 0 361.379 1.584 50 30 FDEARM C=C(C)COc1ccc2c(C)c(CC(=O)Nc3nnn[n-]3)c(=O)oc2c1 ZINC000009134977 518496930 /nfs/dbraw/zinc/49/69/30/518496930.db2.gz UPEHQJJKHDGUCC-UHFFFAOYSA-N -1 0 355.354 1.751 50 30 FDEARM COC(=O)c1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)cc1 ZINC000042306238 519687430 /nfs/dbraw/zinc/68/74/30/519687430.db2.gz ZPAPCGFCRCKHLQ-UHFFFAOYSA-N -1 0 358.375 1.605 50 30 FDEARM O=C([N-]S(=O)(=O)Cc1cc(-c2ccccc2)no1)[C@@H]1COCCO1 ZINC000071844001 522136126 /nfs/dbraw/zinc/13/61/26/522136126.db2.gz KEKYJRZWTVUBSD-AWEZNQCLSA-N -1 0 352.368 1.543 50 30 FDEARM C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 ZINC000121267968 524205175 /nfs/dbraw/zinc/20/51/75/524205175.db2.gz KGCJBLZVMSZEBX-QPUJVOFHSA-N -1 0 362.329 1.949 50 30 FDEARM N#Cc1ccc(N2C[C@H]3CN(C(=O)C4CCCC4)C[C@@]3(C(=O)[O-])C2)nc1 ZINC000091586209 524731467 /nfs/dbraw/zinc/73/14/67/524731467.db2.gz XLSLHYHXGOGVQN-KXBFYZLASA-N -1 0 354.410 1.493 50 30 FDEARM CS(=O)(=O)CCS(=O)(=O)[N-]C(=O)CCn1ccc2ccccc21 ZINC000095431403 525126942 /nfs/dbraw/zinc/12/69/42/525126942.db2.gz YWSZYIHQJMIXEO-UHFFFAOYSA-N -1 0 358.441 1.362 50 30 FDEARM C[C@@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)O1 ZINC000126322436 525299102 /nfs/dbraw/zinc/29/91/02/525299102.db2.gz GHDIIHAASSVTKE-PELKAZGASA-N -1 0 373.228 1.693 50 30 FDEARM COc1ccccc1N1CCN(C2=NC3(CCCC3)C(C#N)=C([O-])N2)CC1 ZINC000095483271 537068416 /nfs/dbraw/zinc/06/84/16/537068416.db2.gz VSOVFZYQBNNPCV-HNNXBMFYSA-N -1 0 367.453 1.756 50 30 FDEARM C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CCCO1 ZINC000120669292 570999384 /nfs/dbraw/zinc/99/93/84/570999384.db2.gz JNXNTXPPJGHDQL-CYBMUJFWSA-N -1 0 362.329 1.951 50 30 FDEARM Cc1cc(C(=O)[N-]S(=O)(=O)c2cc(C(N)=O)n(C)c2)c(C)n1C(C)C ZINC000042345080 670920692 /nfs/dbraw/zinc/92/06/92/670920692.db2.gz FUVDVGKUIZXZGF-UHFFFAOYSA-N -1 0 366.443 1.817 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000006658668 219744024 /nfs/dbraw/zinc/74/40/24/219744024.db2.gz GUPZKKGCESETDN-FPYSRQLISA-N -1 0 353.400 1.341 50 30 FDEARM CCCc1nn2c([n-]1)nc(C)c(NS(=O)(=O)c1cccc(C#N)c1)c2=O ZINC000009560733 219882810 /nfs/dbraw/zinc/88/28/10/219882810.db2.gz BLDVJAOXQMAUDP-UHFFFAOYSA-N -1 0 372.410 1.763 50 30 FDEARM C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000017185559 220209717 /nfs/dbraw/zinc/20/97/17/220209717.db2.gz SELHISDZGKHGLM-JYRVWZFOSA-N -1 0 363.416 1.993 50 30 FDEARM COc1cccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)c1 ZINC000058187637 221104614 /nfs/dbraw/zinc/10/46/14/221104614.db2.gz CIBGSSXOXNZDFI-SNVBAGLBSA-N -1 0 352.368 1.752 50 30 FDEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069343250 221324010 /nfs/dbraw/zinc/32/40/10/221324010.db2.gz HVNRSVKIFVKPNL-TZMCWYRMSA-N -1 0 352.412 1.337 50 30 FDEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1c(F)cccc1F ZINC000071287604 221340128 /nfs/dbraw/zinc/34/01/28/221340128.db2.gz DYZAAXHHFCWMOV-YVJZOELXSA-N -1 0 371.347 1.772 50 30 FDEARM N#Cc1cc2c(nc1N1CCC3(CC1)NC(=O)C[C@@H]3C(=O)[O-])CCCC2 ZINC000091679579 132203042 /nfs/dbraw/zinc/20/30/42/132203042.db2.gz QGGCTLNAZQZRPG-CQSZACIVSA-N -1 0 354.410 1.392 50 30 FDEARM C=CCOC(=O)NC[C@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)[O-] ZINC000100228539 222239884 /nfs/dbraw/zinc/23/98/84/222239884.db2.gz CVSBVPHKIWSYOZ-NSHDSACASA-N -1 0 352.387 1.174 50 30 FDEARM C#CCSc1nc(N)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c(=O)[n-]1 ZINC000005082328 518329413 /nfs/dbraw/zinc/32/94/13/518329413.db2.gz CPGKGSFTYVAWMF-UHFFFAOYSA-N -1 0 359.367 1.546 50 30 FDEARM CCOC(=O)c1[nH]cnc1[N-]N=C(C#N)C(=O)Nc1ccc(OC)cc1 ZINC000005799562 518354912 /nfs/dbraw/zinc/35/49/12/518354912.db2.gz UJBPTHIFKWVFEK-MTJSOVHGSA-N -1 0 356.342 1.525 50 30 FDEARM CC(CCc1ccc2c(c1)OCO2)=NNC1=NC(=O)C[C@H](C(=O)[O-])S1 ZINC000006014520 518473652 /nfs/dbraw/zinc/47/36/52/518473652.db2.gz OSVVYLAOBOFGJY-ODGFMFMFSA-N -1 0 363.395 1.786 50 30 FDEARM C=CCn1c(=O)[nH]c([O-])c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1=O ZINC000008770424 518487876 /nfs/dbraw/zinc/48/78/76/518487876.db2.gz ZKUFCGBIWZWDIS-OAHLLOKOSA-N -1 0 359.382 1.093 50 30 biogenic FDEARM CCOC(=O)C1CCN(C(=O)N=S(=O)([O-])c2ccc(C)cc2)CC1 ZINC000003305986 520556356 /nfs/dbraw/zinc/55/63/56/520556356.db2.gz BDPFLZKYPKUZGL-UHFFFAOYSA-N -1 0 354.428 1.873 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC2(CC1)c1ccccc1NC2=O ZINC000072151993 522177922 /nfs/dbraw/zinc/17/79/22/522177922.db2.gz YTSPDWGXQOBOHA-UHFFFAOYSA-N -1 0 362.389 1.681 50 30 FDEARM C=CCN1C[C@@H](C(=O)N2CCCn3nc(CCC(=O)[O-])cc3C2)CCC1=O ZINC000072418631 522248419 /nfs/dbraw/zinc/24/84/19/522248419.db2.gz POVKVOIILDKMRZ-AWEZNQCLSA-N -1 0 374.441 1.057 50 30 FDEARM CCN1C[C@]2(CCCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)CCC1=O ZINC000072426124 522258769 /nfs/dbraw/zinc/25/87/69/522258769.db2.gz SSDQJEFWXMWHFE-IBGZPJMESA-N -1 0 356.426 1.420 50 30 FDEARM O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000020790076 527378535 /nfs/dbraw/zinc/37/85/35/527378535.db2.gz JRIWDBPNCCULFC-DFWWSXBOSA-N -1 0 361.310 1.722 50 30 FDEARM CC1(C)Cc2c(C#N)c(SCC(=O)[O-])nc(N3CCOCC3)c2CO1 ZINC000000985699 534944897 /nfs/dbraw/zinc/94/48/97/534944897.db2.gz IPRAWNCHIWHMJG-UHFFFAOYSA-N -1 0 363.439 1.818 50 30 FDEARM C=C(C)CN(CC)S(=O)(=O)c1ccc2ncc(C(=O)[O-])c(O)c2c1 ZINC000000426003 219304772 /nfs/dbraw/zinc/30/47/72/219304772.db2.gz TXYORYHXXIDTDI-UHFFFAOYSA-N -1 0 350.396 1.813 50 30 FDEARM Cc1n[n-]c(N/N=C/c2cc3c(cc2Br)OCO3)nc1=O ZINC000015015608 220141527 /nfs/dbraw/zinc/14/15/27/220141527.db2.gz XQYNHBMSLWMVQF-LNKIKWGQSA-N -1 0 352.148 1.411 50 30 FDEARM CCOc1ccc(S(=O)(=O)N/N=C(\C)c2c([O-])cc(C)oc2=O)cc1 ZINC000017075207 220203884 /nfs/dbraw/zinc/20/38/84/220203884.db2.gz ZAZWBXDAFXWXCQ-GZTJUZNOSA-N -1 0 366.395 1.755 50 30 FDEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069343672 221323897 /nfs/dbraw/zinc/32/38/97/221323897.db2.gz LHAWXECYADJYON-GXTWGEPZSA-N -1 0 352.412 1.337 50 30 FDEARM Cc1nc2c(c(N(C)C)n1)CCN(C(=O)c1cc(C#N)c(=O)[n-]c1C)C2 ZINC000071388765 221344882 /nfs/dbraw/zinc/34/48/82/221344882.db2.gz CHBGGLJRNDXBOL-UHFFFAOYSA-N -1 0 352.398 1.330 50 30 FDEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Cl)c1OC ZINC000006603396 518377476 /nfs/dbraw/zinc/37/74/76/518377476.db2.gz PRPMBIICSDCSCA-JIURPICXSA-N -1 0 371.802 1.753 50 30 FDEARM CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000065763720 518617603 /nfs/dbraw/zinc/61/76/03/518617603.db2.gz PLAOABZLWHMUBW-UHFFFAOYSA-N -1 0 370.427 1.655 50 30 FDEARM Cc1nc(/C=C/C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)cs1 ZINC000159930047 524770937 /nfs/dbraw/zinc/77/09/37/524770937.db2.gz GNOMKKPSIOFIMI-AATRIKPKSA-N -1 0 351.384 1.981 50 30 FDEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCCO)c1=O ZINC000170624603 525648007 /nfs/dbraw/zinc/64/80/07/525648007.db2.gz JGMZTNGZQBBXJW-UHFFFAOYSA-N -1 0 362.382 1.023 50 30 FDEARM CC(CCc1ccc2c(c1)OCO2)=NN=C1NC(=O)C[C@@H](C(=O)[O-])S1 ZINC000252623493 537250821 /nfs/dbraw/zinc/25/08/21/537250821.db2.gz OSVVYLAOBOFGJY-ZDUSSCGKSA-N -1 0 363.395 1.786 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2ccccc2NC(=O)CC)C1=O ZINC000018039771 220222164 /nfs/dbraw/zinc/22/21/64/220222164.db2.gz WFEOKYZRPFYMRF-PTNGSMBKSA-N -1 0 356.382 1.985 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2cccc(C(=O)OC)c2)C1=O ZINC000005625231 263342256 /nfs/dbraw/zinc/34/22/56/263342256.db2.gz MEYMKQFHCKBLCC-BUHFOSPRSA-N -1 0 357.366 1.814 50 30 FDEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1[O-] ZINC000004745173 518311488 /nfs/dbraw/zinc/31/14/88/518311488.db2.gz VMRQWGIBLMQYDP-LZYBPNLTSA-N -1 0 351.340 1.707 50 30 FDEARM COC(=O)c1[n-]c(=O)c(C#N)c(C(=O)OC)c1CC(=O)c1ccccn1 ZINC000005316361 518338984 /nfs/dbraw/zinc/33/89/84/518338984.db2.gz KVYKZKYKSLXISK-UHFFFAOYSA-N -1 0 355.306 1.052 50 30 FDEARM CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000005601853 518349965 /nfs/dbraw/zinc/34/99/65/518349965.db2.gz AQEMKCKARBSZAP-UHFFFAOYSA-N -1 0 365.436 1.609 50 30 FDEARM C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c([O-])[nH]c(=O)sc1=O ZINC000225331743 518472188 /nfs/dbraw/zinc/47/21/88/518472188.db2.gz LSLWRCLVHXRVJP-GIJQJNRQSA-N -1 0 372.406 1.441 50 30 FDEARM C=CCOc1cccc(C(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)[O-])c1 ZINC000095376171 525048720 /nfs/dbraw/zinc/04/87/20/525048720.db2.gz BZRVCKFQVVHCEP-OAHLLOKOSA-N -1 0 358.394 1.447 50 30 FDEARM N#CC1(CS(=O)(=O)[N-]C(=O)c2cccc3c2OCCO3)CCCC1 ZINC000095996120 525113870 /nfs/dbraw/zinc/11/38/70/525113870.db2.gz CGAIDNKGZAMFCB-UHFFFAOYSA-N -1 0 350.396 1.601 50 30 FDEARM O=C1c2ccccc2C(=O)C2=C1NC(=O)C(=Cc1ccccc1O)C(=O)N2 ZINC000022342484 775242960 /nfs/dbraw/zinc/24/29/60/775242960.db2.gz VROGJKCXUMNVGA-UHFFFAOYSA-N -1 0 360.325 1.312 50 30 FDEARM O=C1c2ccccc2C(=O)N1CC(CN1C(=O)c2ccccc2C1=O)=N[O-] ZINC000004795940 219607833 /nfs/dbraw/zinc/60/78/33/219607833.db2.gz UIAXYSNCTQCQCR-UHFFFAOYSA-N -1 0 363.329 1.409 50 30 FDEARM O=C([O-])c1ccccc1[C@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)CCC2 ZINC000018199436 220228028 /nfs/dbraw/zinc/22/80/28/220228028.db2.gz OCJLHHHYCBLPAQ-GFCCVEGCSA-N -1 0 353.334 1.326 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)OCC(=O)N3)cc1 ZINC000048581629 221015018 /nfs/dbraw/zinc/01/50/18/221015018.db2.gz YFLCAHQZYHKSHT-UHFFFAOYSA-N -1 0 362.363 1.720 50 30 FDEARM CCCCCCCCc1c(O)nc(-n2[n-]c(C)c(CCO)c2=O)[nH]c1=O ZINC000100548185 222247219 /nfs/dbraw/zinc/24/72/19/222247219.db2.gz GPJUPHDBKRDCHW-UHFFFAOYSA-N -1 0 364.446 1.701 50 30 FDEARM N#Cc1cnn(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1N ZINC000006623334 518378214 /nfs/dbraw/zinc/37/82/14/518378214.db2.gz OZINWTMUTCBJRI-UHFFFAOYSA-N -1 0 373.419 1.888 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000006659771 518379038 /nfs/dbraw/zinc/37/90/38/518379038.db2.gz ATEOVWAMRRYFRX-ZHCQSXIZSA-N -1 0 371.390 1.480 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000006660152 518381198 /nfs/dbraw/zinc/38/11/98/518381198.db2.gz LLAANVIEEMIHIU-AMHNQIPVSA-N -1 0 369.855 1.855 50 30 FDEARM C=CCn1c(=O)[nH]c([O-])c([C@H]2NCCc3cc(OC)c(OC)cc32)c1=O ZINC000008770428 518488202 /nfs/dbraw/zinc/48/82/02/518488202.db2.gz ZKUFCGBIWZWDIS-HNNXBMFYSA-N -1 0 359.382 1.093 50 30 biogenic FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000009487623 518507650 /nfs/dbraw/zinc/50/76/50/518507650.db2.gz WQXHAVTUEONYMW-FPYSRQLISA-N -1 0 369.855 1.855 50 30 FDEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@H]2OCCc3ccccc32)c1 ZINC000160676652 524945091 /nfs/dbraw/zinc/94/50/91/524945091.db2.gz HOXGMNKRRPELRL-KRWDZBQOSA-N -1 0 356.403 1.818 50 30 FDEARM COc1cccc(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)c2ccco2)c1 ZINC000095389951 525062407 /nfs/dbraw/zinc/06/24/07/525062407.db2.gz CIBGSSXOXNZDFI-JTQLQIEISA-N -1 0 352.368 1.752 50 30 FDEARM N#Cc1cc2c([n-]c1=O)CCN(C(=O)c1cc(-c3cccs3)n[nH]1)C2 ZINC000225683244 537556592 /nfs/dbraw/zinc/55/65/92/537556592.db2.gz SCRZBKWVODDNIM-UHFFFAOYSA-N -1 0 351.391 1.897 50 30 FDEARM Cn1cc(/C=C2\CCCc3cc(C(=O)[O-])ccc3C2=O)c(=O)n(C)c1=O ZINC000606445506 554066995 /nfs/dbraw/zinc/06/69/95/554066995.db2.gz USIKUQNOHDRBQG-FMIVXFBMSA-N -1 0 354.362 1.385 50 30 FDEARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000101390196 570819713 /nfs/dbraw/zinc/81/97/13/570819713.db2.gz CINQVWYPABFFEA-XSFVSMFZSA-N -1 0 367.321 1.641 50 30 FDEARM O=C(CS[C@H]1CCS(=O)(=O)C1)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048596134 570957405 /nfs/dbraw/zinc/95/74/05/570957405.db2.gz GEWSUMQYMAMKMF-LBPRGKRZSA-N -1 0 363.482 1.393 50 30 FDEARM Cn1nc(C(=O)[O-])c2c1CCN(Cc1ccc(C#CC(C)(C)O)s1)C2 ZINC000828571147 924906622 /nfs/dbraw/zinc/90/66/22/924906622.db2.gz STTZZPYAEKRBQM-UHFFFAOYSA-N -1 0 359.451 1.861 50 30 FDEARM C#CCCC1(CCC(=O)N2C[C@@H](c3cnn(C)c3)C[C@H](C(=O)[O-])C2)N=N1 ZINC000952876861 960222671 /nfs/dbraw/zinc/22/26/71/960222671.db2.gz ZNQIUWOIAVQMRR-KBPBESRZSA-N -1 0 357.414 1.793 50 30 FDEARM COc1ccccc1NC(=O)C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-] ZINC000061721884 221135412 /nfs/dbraw/zinc/13/54/12/221135412.db2.gz AJAGAMNXBCYXOM-DKNZLLBESA-N -1 0 365.393 1.502 50 30 FDEARM C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[n-]o1 ZINC000077517151 132188356 /nfs/dbraw/zinc/18/83/56/132188356.db2.gz AWQQESCIQFNIKC-LBPRGKRZSA-N -1 0 354.366 1.448 50 30 FDEARM Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)ON1C(=O)CCC1=O ZINC000097957206 222217817 /nfs/dbraw/zinc/21/78/17/222217817.db2.gz UWYHMPFAKMEJJA-UHFFFAOYSA-N -1 0 365.725 1.610 50 30 FDEARM N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)cc2F)C(=O)[O-])cc1 ZINC000002576528 518243559 /nfs/dbraw/zinc/24/35/59/518243559.db2.gz GXDWJUSBRBKYOO-AWEZNQCLSA-N -1 0 366.345 1.811 50 30 FDEARM CC(C)(C)c1nn2c([S-])nnc2n(/N=C/c2ccc([N+](=O)[O-])cc2)c1=O ZINC000009637375 518512002 /nfs/dbraw/zinc/51/20/02/518512002.db2.gz VBTYZIBWEHDAGO-LZYBPNLTSA-N -1 0 373.398 1.663 50 30 FDEARM CC(=O)[N-]S(=O)(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000017076060 519679245 /nfs/dbraw/zinc/67/92/45/519679245.db2.gz ZYIIDOZEXJSDII-UHFFFAOYSA-N -1 0 371.370 1.909 50 30 FDEARM CCOC(=O)CSc1n[n-]c2nc(-c3ccccc3)c(C#N)c(=O)n21 ZINC000135713323 524165191 /nfs/dbraw/zinc/16/51/91/524165191.db2.gz KHKQLWDWKIYGFU-UHFFFAOYSA-N -1 0 355.379 1.611 50 30 FDEARM C=CC[C@]1(CO)CCCN(C(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)C1 ZINC000091690316 524761567 /nfs/dbraw/zinc/76/15/67/524761567.db2.gz BQTBDHYUUBXJGJ-IBGZPJMESA-N -1 0 357.410 1.534 50 30 FDEARM NC(=O)C(=O)C=C([O-])c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102983179 526845990 /nfs/dbraw/zinc/84/59/90/526845990.db2.gz GJVCIRAEJLQKJX-UHFFFAOYSA-N -1 0 362.341 1.532 50 30 FDEARM COC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000103635167 570852181 /nfs/dbraw/zinc/85/21/81/570852181.db2.gz NJJJZDDXOYRTAV-MRVPVSSYSA-N -1 0 350.318 1.664 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2COCCO2)cc1C(F)(F)F ZINC000048514315 221013762 /nfs/dbraw/zinc/01/37/62/221013762.db2.gz RKBDRNWDKLOPFF-NSHDSACASA-N -1 0 364.301 1.638 50 30 FDEARM COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccccc2)C([O-])=N1 ZINC000071283649 221339519 /nfs/dbraw/zinc/33/95/19/221339519.db2.gz PNSDVSCJZHLEGW-SLDJAQPHSA-N -1 0 365.393 1.502 50 30 FDEARM COC(=O)/C(=N\[N-]c1ccc(C)cc1)S(=O)(=O)CC(=O)OC(C)(C)C ZINC000098212059 222232151 /nfs/dbraw/zinc/23/21/51/222232151.db2.gz FRDUMKKXXZOTBW-NBVRZTHBSA-N -1 0 370.427 1.650 50 30 FDEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000006268990 518367231 /nfs/dbraw/zinc/36/72/31/518367231.db2.gz CXPSZRUEDMZRAS-CYBMUJFWSA-N -1 0 356.367 1.692 50 30 FDEARM CC1CCC2(CC1)N=C(N1CCN(c3ncccn3)CC1)NC([O-])=C2C#N ZINC000012391461 518608632 /nfs/dbraw/zinc/60/86/32/518608632.db2.gz DSGWAPWAXSGPAE-HVEKOLDVSA-N -1 0 367.457 1.173 50 30 FDEARM CCN1C[C@]2(CCCN(C(=O)c3c[n-]c(=O)c(C#N)c3C)C2)CCC1=O ZINC000072422383 522254049 /nfs/dbraw/zinc/25/40/49/522254049.db2.gz DJQZDKHVFWTTKX-IBGZPJMESA-N -1 0 356.426 1.420 50 30 FDEARM CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)C1(C)C ZINC000160006610 524787564 /nfs/dbraw/zinc/78/75/64/524787564.db2.gz HJROGUZSTXWHMT-NWDGAFQWSA-N -1 0 352.387 1.754 50 30 FDEARM Cc1nc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)nc(N(C)C)n1 ZINC000253428117 571313277 /nfs/dbraw/zinc/31/32/77/571313277.db2.gz HWTRIUVBWOMLNE-UHFFFAOYSA-N -1 0 352.807 1.572 50 30 FDEARM C#CCCC1(CCC(=O)N2C[C@H](C(=O)[O-])C[C@H](c3cnn(C)c3)C2)N=N1 ZINC000952876864 960223166 /nfs/dbraw/zinc/22/31/66/960223166.db2.gz ZNQIUWOIAVQMRR-UONOGXRCSA-N -1 0 357.414 1.793 50 30 FDEARM N#Cc1cc(C#N)c(SCC(=O)NCc2ccc(C(=O)[O-])cc2)nc1N ZINC000009026921 204352141 /nfs/dbraw/zinc/35/21/41/204352141.db2.gz GWYALHREZNHALX-UHFFFAOYSA-N -1 0 367.390 1.514 50 30 FDEARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(CCC#N)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036365345 205013285 /nfs/dbraw/zinc/01/32/85/205013285.db2.gz ONECCGBTIMXEGL-QGZVFWFLSA-N -1 0 370.409 1.533 50 30 FDEARM C[C@@H](Oc1ccccc1C#N)C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000042312034 205996345 /nfs/dbraw/zinc/99/63/45/205996345.db2.gz JRDSAFPZSLLQLM-CYBMUJFWSA-N -1 0 369.402 1.843 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCc2cc(OC)cc(OC)c2)C1=O ZINC000001283249 518228998 /nfs/dbraw/zinc/22/89/98/518228998.db2.gz AHTJFPVCZKLMIE-RVDMUPIBSA-N -1 0 359.382 1.332 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)Nc2ccccc2NC(C)=O)C1=O ZINC000009109257 518497464 /nfs/dbraw/zinc/49/74/64/518497464.db2.gz RLYLMMXXCPZQJQ-NTCAYCPXSA-N -1 0 356.382 1.985 50 30 FDEARM CCCN1C(=O)CC[C@H]2CN(C(=O)c3cc(C#N)c(=O)[n-]c3C)CC[C@H]21 ZINC000072426401 522262208 /nfs/dbraw/zinc/26/22/08/522262208.db2.gz YARFXBGYMKIHAX-XJKSGUPXSA-N -1 0 356.426 1.830 50 30 FDEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O ZINC000004184438 204126322 /nfs/dbraw/zinc/12/63/22/204126322.db2.gz BWOUJPRBGHSJCP-ISKYKNHCSA-N -1 0 356.201 1.845 50 30 FDEARM C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)[O-])S1 ZINC000004565270 204148423 /nfs/dbraw/zinc/14/84/23/204148423.db2.gz OSVVYLAOBOFGJY-AGZSBTIMSA-N -1 0 363.395 1.786 50 30 FDEARM N#Cc1c(SCC(=O)NCC(=O)[O-])nc2c(c1C(F)(F)F)CCC2 ZINC000008382626 204330172 /nfs/dbraw/zinc/33/01/72/204330172.db2.gz QEWHUFLCPFSXEN-UHFFFAOYSA-N -1 0 359.329 1.754 50 30 FDEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000042242425 205093804 /nfs/dbraw/zinc/09/38/04/205093804.db2.gz XHYKAORRLIXDDT-UHFFFAOYSA-N -1 0 373.434 1.610 50 30 FDEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000042281160 205093994 /nfs/dbraw/zinc/09/39/94/205093994.db2.gz PYGJVJRTQSVMDU-JTQLQIEISA-N -1 0 365.798 1.879 50 30 FDEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Cc1c(C)noc1C ZINC000048460212 205163835 /nfs/dbraw/zinc/16/38/35/205163835.db2.gz BDBNHQISROMNAX-UHFFFAOYSA-N -1 0 352.368 1.966 50 30 FDEARM COc1ccccc1NC(=O)C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-] ZINC000061721883 205288012 /nfs/dbraw/zinc/28/80/12/205288012.db2.gz AJAGAMNXBCYXOM-GEYIUBJWSA-N -1 0 365.393 1.502 50 30 FDEARM CC(=O)Nc1c(N=Nc2cc(Cl)ccc2Cl)c(=O)[n-]n1C(C)=O ZINC000017779075 518785323 /nfs/dbraw/zinc/78/53/23/518785323.db2.gz BVUGKULTIQWCBI-IQFAJJLVSA-N -1 0 356.169 1.600 50 30 FDEARM COCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000032882976 519547884 /nfs/dbraw/zinc/54/78/84/519547884.db2.gz JSOOMNZOIZNBGV-UHFFFAOYSA-N -1 0 374.422 1.172 50 30 FDEARM CC(C)[C@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)C1CCOCC1 ZINC000058183715 519820305 /nfs/dbraw/zinc/82/03/05/519820305.db2.gz CMPCMAKQJKRFAC-ZDUSSCGKSA-N -1 0 358.416 1.499 50 30 FDEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(O)c(OC)c2)c1=O ZINC000009087282 521354562 /nfs/dbraw/zinc/35/45/62/521354562.db2.gz SFDQTZKBAQIVNG-SOFGYWHQSA-N -1 0 360.366 1.653 50 30 FDEARM CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc([O-])c([N+](=O)[O-])c1)N2 ZINC000105628150 525522971 /nfs/dbraw/zinc/52/29/71/525522971.db2.gz IBQFXVFGSLSDFS-JXMROGBWSA-N -1 0 372.337 1.220 50 30 FDEARM NC(=O)c1ccc(OCC(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000064667409 527070373 /nfs/dbraw/zinc/07/03/73/527070373.db2.gz OXPWEKWNDOMUHH-UHFFFAOYSA-N -1 0 374.418 1.998 50 30 FDEARM COc1cc(C#N)ccc1OCC(=O)N(CCC(=O)[O-])C1CCOCC1 ZINC000328595502 571323721 /nfs/dbraw/zinc/32/37/21/571323721.db2.gz WQYQSMJBCVRUGG-UHFFFAOYSA-N -1 0 362.382 1.428 50 30 FDEARM C[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)O1 ZINC000126322608 206116607 /nfs/dbraw/zinc/11/66/07/206116607.db2.gz GHDIIHAASSVTKE-UFBFGSQYSA-N -1 0 373.228 1.693 50 30 FDEARM N#Cc1ccc(N2CCN(C(=O)c3cccc(NCC(=O)[O-])c3)CC2)nc1 ZINC000055107419 136126134 /nfs/dbraw/zinc/12/61/34/136126134.db2.gz KHXBLIVWRPCMPN-UHFFFAOYSA-N -1 0 365.393 1.412 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(OC)c(OC(C)=O)c(OC)c2)C1=O ZINC000000707624 518219345 /nfs/dbraw/zinc/21/93/45/518219345.db2.gz NZXLGAUIQFHQGG-GHXNOFRVSA-N -1 0 374.349 1.277 50 30 FDEARM COC(=O)c1cccc(C(=O)[N-]S(=O)(=O)N(C)Cc2ccccc2)n1 ZINC000040153199 519641280 /nfs/dbraw/zinc/64/12/80/519641280.db2.gz GFMFFXVMWDCDGL-UHFFFAOYSA-N -1 0 363.395 1.550 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O ZINC000252630079 537250811 /nfs/dbraw/zinc/25/08/11/537250811.db2.gz UUCKDWPQLUZRLC-UHFFFAOYSA-N -1 0 368.378 1.853 50 30 FDEARM CC1=C2C(=NC([O-])=C(C#N)[C@]23c2cc(Br)ccc2NC3=O)NN1 ZINC000585145681 551575017 /nfs/dbraw/zinc/57/50/17/551575017.db2.gz YONAUFDHKMMZER-BJOHPYRUSA-N -1 0 372.182 1.099 50 30 FDEARM COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1-c1nn[nH]n1 ZINC000824742802 923203086 /nfs/dbraw/zinc/20/30/86/923203086.db2.gz XKMKDMOGAILRCD-UKTHLTGXSA-N -1 0 363.333 1.973 50 30 FDEARM COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000018042631 203881488 /nfs/dbraw/zinc/88/14/88/203881488.db2.gz ZDMCTHSINQGFGQ-INIZCTEOSA-N -1 0 363.366 1.853 50 30 biogenic FDEARM O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)c([O-])c([N+](=O)[O-])c1 ZINC000002898202 204065567 /nfs/dbraw/zinc/06/55/67/204065567.db2.gz LOXOHLVVQORSOQ-RIYZIHGNSA-N -1 0 366.311 1.521 50 30 FDEARM CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c(O)c1 ZINC000003904473 204114647 /nfs/dbraw/zinc/11/46/47/204114647.db2.gz HICMMNJNFFORNQ-LFMVTYOGSA-N -1 0 364.427 1.635 50 30 FDEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1 ZINC000005861969 204227950 /nfs/dbraw/zinc/22/79/50/204227950.db2.gz WEVFZSPDYOKFON-UHFFFAOYSA-O -1 0 354.367 1.942 50 30 FDEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C\C(=O)[O-])cc1 ZINC000035681061 204347600 /nfs/dbraw/zinc/34/76/00/204347600.db2.gz LNQSVXGFPWSAKY-KTKRTIGZSA-N -1 0 350.396 1.629 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009487620 204371372 /nfs/dbraw/zinc/37/13/72/204371372.db2.gz WQXHAVTUEONYMW-QPEQGOCJSA-N -1 0 369.855 1.855 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2COCCO2)cc1C(F)(F)F ZINC000048514317 205164779 /nfs/dbraw/zinc/16/47/79/205164779.db2.gz RKBDRNWDKLOPFF-LLVKDONJSA-N -1 0 364.301 1.638 50 30 FDEARM N#Cc1cc2c(nc1N1CCC3(CC1)NC(=O)C[C@H]3C(=O)[O-])CCCC2 ZINC000091679573 132203163 /nfs/dbraw/zinc/20/31/63/132203163.db2.gz QGGCTLNAZQZRPG-AWEZNQCLSA-N -1 0 354.410 1.392 50 30 FDEARM O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2 ZINC000000921385 518223343 /nfs/dbraw/zinc/22/33/43/518223343.db2.gz YHMUEOQIHAUSER-CYBMUJFWSA-N -1 0 353.334 1.356 50 30 FDEARM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000016120375 518744456 /nfs/dbraw/zinc/74/44/56/518744456.db2.gz PPKPKNJUOQPLMA-UHFFFAOYSA-N -1 0 374.374 1.932 50 30 FDEARM C[C@@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069343675 521862356 /nfs/dbraw/zinc/86/23/56/521862356.db2.gz LHAWXECYADJYON-TZMCWYRMSA-N -1 0 352.412 1.337 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101764699 525253246 /nfs/dbraw/zinc/25/32/46/525253246.db2.gz GIEIDMMRHMKVCE-AWEZNQCLSA-N -1 0 368.393 1.516 50 30 FDEARM CC1=C2C(=NC([O-])=C(C#N)[C@@]23c2cc(Br)ccc2NC3=O)NN1 ZINC000585145682 551575007 /nfs/dbraw/zinc/57/50/07/551575007.db2.gz YONAUFDHKMMZER-PSLIRLAXSA-N -1 0 372.182 1.099 50 30 FDEARM COC(=O)c1cccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)nc2)n1 ZINC000048490028 570956176 /nfs/dbraw/zinc/95/61/76/570956176.db2.gz UJMSLJPHMCNXGA-UHFFFAOYSA-N -1 0 355.759 1.610 50 30 FDEARM N#Cc1ccc(S(=O)(=O)NCC2(C(=O)[O-])CCOCC2)c(Cl)c1 ZINC000321866953 676563499 /nfs/dbraw/zinc/56/34/99/676563499.db2.gz NVOIFTWMBXQFLG-UHFFFAOYSA-N -1 0 358.803 1.371 50 30 FDEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000005486059 204211457 /nfs/dbraw/zinc/21/14/57/204211457.db2.gz FPBUTPVYOILURQ-FUOHODRYSA-N -1 0 368.436 1.153 50 30 FDEARM COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)cc(OC)c1OC ZINC000005577993 204215877 /nfs/dbraw/zinc/21/58/77/204215877.db2.gz GRZBITUAWOJSNW-PFJSLNBISA-N -1 0 367.383 1.109 50 30 FDEARM COc1cc(C#N)ccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013445669 204530295 /nfs/dbraw/zinc/53/02/95/204530295.db2.gz SMWACCKLLDGIKM-HNNXBMFYSA-N -1 0 354.362 1.758 50 30 FDEARM C[C@@H](CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)NC(=O)c1ccccc1 ZINC000042303451 205095931 /nfs/dbraw/zinc/09/59/31/205095931.db2.gz NJCGBDCXIHOFFU-ZDUSSCGKSA-N -1 0 371.418 1.572 50 30 FDEARM C[C@H](CC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1)NC(=O)c1ccccc1 ZINC000042303454 205096036 /nfs/dbraw/zinc/09/60/36/205096036.db2.gz NJCGBDCXIHOFFU-CYBMUJFWSA-N -1 0 371.418 1.572 50 30 FDEARM C=CCOc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O ZINC000002772207 206345211 /nfs/dbraw/zinc/34/52/11/206345211.db2.gz XHUPEPFOQSGIRI-UHFFFAOYSA-N -1 0 351.156 1.763 50 30 FDEARM COc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1OC ZINC000000951784 518223682 /nfs/dbraw/zinc/22/36/82/518223682.db2.gz UWTIQPOLWMNQEF-AWEZNQCLSA-N -1 0 369.377 1.645 50 30 FDEARM COCCNC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000013865655 518669399 /nfs/dbraw/zinc/66/93/99/518669399.db2.gz STSCSSSTZMBPSU-UHFFFAOYSA-N -1 0 367.456 1.622 50 30 FDEARM CC(C)[C@@H](NC(=O)c1ccco1)C(=O)[N-]S(=O)(=O)C1CCOCC1 ZINC000071844005 522136669 /nfs/dbraw/zinc/13/66/69/522136669.db2.gz CMPCMAKQJKRFAC-CYBMUJFWSA-N -1 0 358.416 1.499 50 30 FDEARM CC1=C2C(=NC([O-])=C(C#N)[C@@]23c2cc(Br)ccc2NC3=O)NN1 ZINC000585145684 551574918 /nfs/dbraw/zinc/57/49/18/551574918.db2.gz YONAUFDHKMMZER-VFZGTOFNSA-N -1 0 372.182 1.099 50 30 FDEARM C#CCCC1(CCC(=O)N2CCC[C@@H](N(CC(=O)[O-])C(C)=O)CC2)N=N1 ZINC000952876279 960223115 /nfs/dbraw/zinc/22/31/15/960223115.db2.gz KCNDXUUUHCCLKD-OAHLLOKOSA-N -1 0 362.430 1.656 50 30 FDEARM CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c(O)c1 ZINC000003904471 204114573 /nfs/dbraw/zinc/11/45/73/204114573.db2.gz HICMMNJNFFORNQ-YRUBURHZSA-N -1 0 364.427 1.635 50 30 FDEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000004325117 204133667 /nfs/dbraw/zinc/13/36/67/204133667.db2.gz MRLDKUSYTMXCCF-UHFFFAOYSA-N -1 0 369.424 1.357 50 30 FDEARM O=C([O-])c1ccc(N=NC2NC(=O)C(Cc3ccccc3)C(=O)N2)cc1 ZINC000005773282 204224205 /nfs/dbraw/zinc/22/42/05/204224205.db2.gz SYCRCLWSVPPZSE-UHFFFAOYSA-N -1 0 352.350 1.173 50 30 FDEARM COc1ccccc1N=Nc1c(-c2ccccc2)[n-]n(C(N)=S)c1=O ZINC000100512833 205945206 /nfs/dbraw/zinc/94/52/06/205945206.db2.gz ZQRMPZKMOOQZOA-HMMYKYKNSA-N -1 0 353.407 1.953 50 30 FDEARM C[C@@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 ZINC000121268110 206108824 /nfs/dbraw/zinc/10/88/24/206108824.db2.gz KGCJBLZVMSZEBX-PELKAZGASA-N -1 0 362.329 1.949 50 30 FDEARM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@@H]2OCCc3ccccc32)c1 ZINC000160676778 206228331 /nfs/dbraw/zinc/22/83/31/206228331.db2.gz HOXGMNKRRPELRL-QGZVFWFLSA-N -1 0 356.403 1.818 50 30 FDEARM NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1Cc1ccc(F)cc1 ZINC000007996534 206215033 /nfs/dbraw/zinc/21/50/33/206215033.db2.gz FJNWSYDFJFNVII-UHFFFAOYSA-N -1 0 350.353 1.774 50 30 FDEARM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCOCC2)c1 ZINC000001057132 518225937 /nfs/dbraw/zinc/22/59/37/518225937.db2.gz OIJKUVZVXIDEMP-UHFFFAOYSA-N -1 0 371.418 1.831 50 30 FDEARM C#CCOc1cc(Br)c(/C=C2\NC(=O)[N-]C2=O)cc1OC ZINC000002099741 518235910 /nfs/dbraw/zinc/23/59/10/518235910.db2.gz PEUYLGRJXTWJAF-YHYXMXQVSA-N -1 0 351.156 1.650 50 30 FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2cccc(-n3cnnn3)c2)n1 ZINC000007980936 518446937 /nfs/dbraw/zinc/44/69/37/518446937.db2.gz LYXQHJUPEXIIQL-CYBMUJFWSA-N -1 0 368.378 1.461 50 30 FDEARM C=CCN(C(=O)CCC(=O)[O-])[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018106480 518792911 /nfs/dbraw/zinc/79/29/11/518792911.db2.gz FODXYACDACSCJX-CQSZACIVSA-N -1 0 360.366 1.207 50 30 FDEARM CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000031610491 519447920 /nfs/dbraw/zinc/44/79/20/519447920.db2.gz KQEIBJNPHOCADT-UHFFFAOYSA-N -1 0 358.423 1.935 50 30 FDEARM N#CCSCC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000170649711 525658620 /nfs/dbraw/zinc/65/86/20/525658620.db2.gz NNVUHJLOOWKVHB-UHFFFAOYSA-N -1 0 363.342 1.639 50 30 FDEARM NC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC3)c1 ZINC000048613088 570957819 /nfs/dbraw/zinc/95/78/19/570957819.db2.gz KBLILNMAYKBGID-UHFFFAOYSA-N -1 0 374.418 1.733 50 30 FDEARM NS(=O)(=O)c1ccc(N=NCc2ccccc2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000254738368 672604439 /nfs/dbraw/zinc/60/44/39/672604439.db2.gz WYWALDPPNQYKEC-UHFFFAOYSA-N -1 0 364.339 1.386 50 30 FDEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1 ZINC000002136370 204027365 /nfs/dbraw/zinc/02/73/65/204027365.db2.gz VVWNCEHKUGULRR-UHFFFAOYSA-N -1 0 355.441 1.965 50 30 FDEARM Cc1ccc(S(=O)(=O)N/C(=N/CC(=O)[O-])c2ccc(F)cc2)cc1 ZINC000002841959 204062211 /nfs/dbraw/zinc/06/22/11/204062211.db2.gz UJDRKEYFNDLWKP-UHFFFAOYSA-N -1 0 350.371 1.944 50 30 FDEARM CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CS)C(=O)[O-] ZINC000038494532 205041279 /nfs/dbraw/zinc/04/12/79/205041279.db2.gz KXNJZQMDSRVUDK-GFCCVEGCSA-N -1 0 354.453 1.567 50 30 FDEARM COC(=O)c1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2C#N)n1 ZINC000040153187 205060019 /nfs/dbraw/zinc/06/00/19/205060019.db2.gz JPMLVGAIAFJJOG-UHFFFAOYSA-N -1 0 359.363 1.574 50 30 FDEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000042305950 205095630 /nfs/dbraw/zinc/09/56/30/205095630.db2.gz ANLCFYOAOALWOG-ZDUSSCGKSA-N -1 0 369.402 1.843 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000219407845 206383296 /nfs/dbraw/zinc/38/32/96/206383296.db2.gz GVCCIMMAWMVVMG-NUTKFTJISA-N -1 0 352.394 1.062 50 30 FDEARM N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000012428970 518612425 /nfs/dbraw/zinc/61/24/25/518612425.db2.gz WQSIAGRVSUYPBV-CAOOACKPSA-N -1 0 363.355 1.223 50 30 FDEARM O=C(C[C@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccccc1F ZINC000071283075 522108599 /nfs/dbraw/zinc/10/85/99/522108599.db2.gz FEXRUZXLVTYVNB-IXJMWADBSA-N -1 0 369.356 1.338 50 30 FDEARM Cc1ccc(N2C[C@@H](C(=O)Nc3n[n-]c(S(C)(=O)=O)n3)CC2=O)cc1 ZINC000060242215 522356097 /nfs/dbraw/zinc/35/60/97/522356097.db2.gz GNFZZVDEIHWETK-JTQLQIEISA-N -1 0 363.399 1.158 50 30 FDEARM COc1ccc(CCNC(=O)/C(=N/[O-])c2csc(N)n2)cc1OC ZINC000020735559 523952227 /nfs/dbraw/zinc/95/22/27/523952227.db2.gz MNHXNOIHDTYYBQ-CPNJWEJPSA-N -1 0 350.400 1.280 50 30 FDEARM C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)[O-])C2)c1 ZINC000097165182 525177352 /nfs/dbraw/zinc/17/73/52/525177352.db2.gz VBWYZFKOHKOMKB-QGZVFWFLSA-N -1 0 366.439 1.478 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccoc2)cc1 ZINC000048584852 570957825 /nfs/dbraw/zinc/95/78/25/570957825.db2.gz LJCRQXUWBUTHRT-SNVBAGLBSA-N -1 0 352.368 1.752 50 30 FDEARM N#Cc1cccc(NC(=O)N2CCC3(CCC(=O)N(CC(=O)[O-])C3)CC2)c1 ZINC000092003854 205709070 /nfs/dbraw/zinc/70/90/70/205709070.db2.gz FONCSQFCJXXIDB-UHFFFAOYSA-N -1 0 370.409 1.879 50 30 FDEARM CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-] ZINC000003985311 206163338 /nfs/dbraw/zinc/16/33/38/206163338.db2.gz AXPVWECFESKBBZ-MISXGVKJSA-N -1 0 366.464 1.534 50 30 biogenic FDEARM Nc1nonc1/C(=N/[O-])N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000008742256 518484254 /nfs/dbraw/zinc/48/42/54/518484254.db2.gz YDIVESMSOANRJU-SSZFMOIBSA-N -1 0 367.753 1.171 50 30 FDEARM COc1cc(C#N)ccc1OCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000013445672 518658858 /nfs/dbraw/zinc/65/88/58/518658858.db2.gz SMWACCKLLDGIKM-OAHLLOKOSA-N -1 0 354.362 1.758 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101456639 525221774 /nfs/dbraw/zinc/22/17/74/525221774.db2.gz QBULVANEMXMDKQ-AWEZNQCLSA-N -1 0 354.366 1.126 50 30 FDEARM C=CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000104142326 525396005 /nfs/dbraw/zinc/39/60/05/525396005.db2.gz YODLXZGZKZHRNU-DHSIGJKJSA-N -1 0 373.365 1.808 50 30 FDEARM CC(=Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)nc([O-])sc1=O ZINC000253534726 571318783 /nfs/dbraw/zinc/31/87/83/571318783.db2.gz LSLWRCLVHXRVJP-UHFFFAOYSA-N -1 0 372.406 1.853 50 30 FDEARM COc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000101932062 209230673 /nfs/dbraw/zinc/23/06/73/209230673.db2.gz LKBJCSIOCYZMIP-HKWRFOASSA-N -1 0 353.407 1.953 50 30 FDEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000006268988 207136001 /nfs/dbraw/zinc/13/60/01/207136001.db2.gz CXPSZRUEDMZRAS-ZDUSSCGKSA-N -1 0 356.367 1.692 50 30 FDEARM CCOc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1[O-] ZINC000012411362 207372374 /nfs/dbraw/zinc/37/23/74/207372374.db2.gz CCBATISDHDONLZ-QGMBQPNBSA-N -1 0 371.357 1.975 50 30 FDEARM N#Cc1nc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)[n-]c1C#N ZINC000012544339 207390222 /nfs/dbraw/zinc/39/02/22/207390222.db2.gz NGRTXEJITMPHSJ-UHFFFAOYSA-N -1 0 351.294 1.402 50 30 FDEARM Cc1ccccc1OC1(C(=O)[O-])CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000072479296 136149649 /nfs/dbraw/zinc/14/96/49/136149649.db2.gz IQCQELVYCONCSQ-UHFFFAOYSA-N -1 0 353.382 1.742 50 30 FDEARM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(Cn2ccnn2)CC1 ZINC000328810563 259059823 /nfs/dbraw/zinc/05/98/23/259059823.db2.gz OJRACQPAYQZSRF-UHFFFAOYSA-N -1 0 368.441 1.739 50 30 FDEARM CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(Br)cc1 ZINC000000836100 518222620 /nfs/dbraw/zinc/22/26/20/518222620.db2.gz MJTMYZLRKYINCY-LBPRGKRZSA-N -1 0 354.156 1.818 50 30 FDEARM CCOC(=O)[C@H](CSC(=O)/C=C(\C)C(=O)[O-])NC(=O)OC(C)(C)C ZINC000002576488 518243241 /nfs/dbraw/zinc/24/32/41/518243241.db2.gz YOXPUGHVZRVDQO-PCYYEKQGSA-N -1 0 361.416 1.734 50 30 FDEARM CCOC(=O)c1[nH]cnc1[N-]N=C(C#N)C(=O)Nc1ccc(OCC)cc1 ZINC000005799634 518355837 /nfs/dbraw/zinc/35/58/37/518355837.db2.gz NZTPEEOMQTZWMH-XKZIYDEJSA-N -1 0 370.369 1.915 50 30 FDEARM COc1ccc(S(=O)(=O)N/N=C(\C)c2c([O-])cc(C)oc2=O)cc1 ZINC000017073005 518775560 /nfs/dbraw/zinc/77/55/60/518775560.db2.gz ZGAJMCGKFWNGIY-MHWRWJLKSA-N -1 0 352.368 1.365 50 30 FDEARM COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000018206569 518796260 /nfs/dbraw/zinc/79/62/60/518796260.db2.gz ZDMCTHSINQGFGQ-MRXNPFEDSA-N -1 0 363.366 1.853 50 30 biogenic FDEARM O=C([O-])c1ccccc1[C@@H]1c2c(=O)[nH]c(=O)[nH]c2NC2=C1C(=O)CCC2 ZINC000018199438 518796278 /nfs/dbraw/zinc/79/62/78/518796278.db2.gz OCJLHHHYCBLPAQ-LBPRGKRZSA-N -1 0 353.334 1.326 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(CC)NCc2cc(OC)cc(OC)c2)C1=O ZINC000020357415 518849336 /nfs/dbraw/zinc/84/93/36/518849336.db2.gz FJYDIHGTMMOLMQ-FOCLMDBBSA-N -1 0 373.409 1.722 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1 ZINC000071281812 522107771 /nfs/dbraw/zinc/10/77/71/522107771.db2.gz SFQGXLNWEUXHCH-YRIIZNAFSA-N -1 0 351.366 1.199 50 30 FDEARM Cc1nn(CC(=O)[O-])c(C)c1NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000055371073 523803920 /nfs/dbraw/zinc/80/39/20/523803920.db2.gz HMBISSCWXPBETA-UHFFFAOYSA-N -1 0 355.394 1.959 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)N=c2[nH]snc(Cl)c2=O)cc1 ZINC000096580335 525160770 /nfs/dbraw/zinc/16/07/70/525160770.db2.gz CKZHBWDXQRGAEA-UHFFFAOYSA-N -1 0 360.804 1.575 50 30 FDEARM CC(CCc1ccc2c(c1)OCO2)=NN=C1NC(=O)C[C@H](C(=O)[O-])S1 ZINC000252623492 537250892 /nfs/dbraw/zinc/25/08/92/537250892.db2.gz OSVVYLAOBOFGJY-CYBMUJFWSA-N -1 0 363.395 1.786 50 30 FDEARM CC(=O)C1=C(O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(Br)cc1 ZINC000004851795 207055249 /nfs/dbraw/zinc/05/52/49/207055249.db2.gz MJTMYZLRKYINCY-GFCCVEGCSA-N -1 0 354.156 1.818 50 30 FDEARM CCOC(=O)c1[nH]cnc1[N-]N=C(C#N)C(=O)Nc1ccccc1OC ZINC000004635224 518307447 /nfs/dbraw/zinc/30/74/47/518307447.db2.gz JYMQEKJZWSLZMJ-SRZZPIQSSA-N -1 0 356.342 1.525 50 30 FDEARM C=CCn1c([O-])c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c(=O)[nH]c1=O ZINC000009332217 518502945 /nfs/dbraw/zinc/50/29/45/518502945.db2.gz CVCVDZZKMUMZHK-MRXNPFEDSA-N -1 0 352.394 1.487 50 30 biogenic FDEARM C=CCNc1nc(C)nc2c1CCN(C(=O)CCc1cc(=O)[n-]o1)CC2 ZINC000072481310 522308051 /nfs/dbraw/zinc/30/80/51/522308051.db2.gz MZFMRZFFTPIZCW-UHFFFAOYSA-N -1 0 357.414 1.637 50 30 FDEARM O=C([N-]S(=O)(=O)c1ccccc1F)c1ccc2c(c1)OCC(=O)N2 ZINC000048588091 570958060 /nfs/dbraw/zinc/95/80/60/570958060.db2.gz JVWNACUVPBVERN-UHFFFAOYSA-N -1 0 350.327 1.850 50 30 FDEARM C/C(=N\c1ncn(Cc2ccccc2C)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000101406669 209225235 /nfs/dbraw/zinc/22/52/35/209225235.db2.gz AYFVUPLKUZANRW-VCHYOVAHSA-N -1 0 357.395 1.591 50 30 FDEARM C=CCN(C(=O)CCC(=O)[O-])[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000002321607 206741991 /nfs/dbraw/zinc/74/19/91/206741991.db2.gz FODXYACDACSCJX-AWEZNQCLSA-N -1 0 360.366 1.207 50 30 FDEARM COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000005027734 207074256 /nfs/dbraw/zinc/07/42/56/207074256.db2.gz HGIPQVZBQCEDCA-ZUZCIYMTSA-N -1 0 364.423 1.929 50 30 FDEARM O=C([O-])C[C@@H]1S/C(=N\N=C\c2ccc(Br)s2)NC1=O ZINC000005781199 207115764 /nfs/dbraw/zinc/11/57/64/207115764.db2.gz AFROSEMYZNHCMC-JSTDCQMXSA-N -1 0 362.230 1.907 50 30 FDEARM COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc([N+](=O)[O-])c1[O-] ZINC000001068267 518227866 /nfs/dbraw/zinc/22/78/66/518227866.db2.gz SCCKTNYZCUZQJZ-REZTVBANSA-N -1 0 357.330 1.585 50 30 FDEARM COc1ccc(OC)c(NC(=O)CSc2[n-]c(=O)nc(C)c2C#N)c1 ZINC000032776349 519538850 /nfs/dbraw/zinc/53/88/50/519538850.db2.gz RCHQHOPFZMIFOF-UHFFFAOYSA-N -1 0 360.395 1.698 50 30 FDEARM C[C@H](OC[C@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000069343247 521861503 /nfs/dbraw/zinc/86/15/03/521861503.db2.gz HVNRSVKIFVKPNL-GXTWGEPZSA-N -1 0 352.412 1.337 50 30 FDEARM COc1ccccc1N(CCC#N)C(=O)CSc1nc(=O)c(C)n[n-]1 ZINC000007985569 524529529 /nfs/dbraw/zinc/52/95/29/524529529.db2.gz OIPBOOWMNXTTJI-UHFFFAOYSA-N -1 0 359.411 1.521 50 30 FDEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc3c(c2)ncn3CCO)C1 ZINC000092037273 524833559 /nfs/dbraw/zinc/83/35/59/524833559.db2.gz BXFVADSAUZHAMS-IBGZPJMESA-N -1 0 357.410 1.912 50 30 FDEARM COc1cccc([C@@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@H]2C(=O)[O-])c1 ZINC000091587176 571194232 /nfs/dbraw/zinc/19/42/32/571194232.db2.gz BRPUQFPTOINTFK-JKSUJKDBSA-N -1 0 358.394 1.642 50 30 FDEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)CCc2c(C)nc3ncnn3c2C)C1 ZINC000092003625 819982734 /nfs/dbraw/zinc/98/27/34/819982734.db2.gz DPHLJJQBQYTKPR-LJQANCHMSA-N -1 0 371.441 1.943 50 30 FDEARM C#CCCC1(CCC(=O)N2C[C@H](C(=O)[O-])C[C@@H](c3cnn(C)c3)C2)N=N1 ZINC000952876866 960222838 /nfs/dbraw/zinc/22/28/38/960222838.db2.gz ZNQIUWOIAVQMRR-ZIAGYGMSSA-N -1 0 357.414 1.793 50 30 FDEARM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 ZINC000121267808 209354172 /nfs/dbraw/zinc/35/41/72/209354172.db2.gz KGCJBLZVMSZEBX-PRHODGIISA-N -1 0 362.329 1.949 50 30 FDEARM O=C1c2ccc([O-])c(CN3CCN(CCO)CC3)c2O/C1=C\c1ccco1 ZINC000019371117 206804825 /nfs/dbraw/zinc/80/48/25/206804825.db2.gz LVTDZORIXAVARG-PDGQHHTCSA-N -1 0 370.405 1.711 50 30 FDEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(OC)c1OC ZINC000005061362 207077994 /nfs/dbraw/zinc/07/79/94/207077994.db2.gz GRZBITUAWOJSNW-JRUYLCMPSA-N -1 0 367.383 1.109 50 30 FDEARM N#Cc1ccc(-c2csc(NC(=O)CCn3[n-]c(=O)ccc3=O)n2)cc1 ZINC000006657926 207151316 /nfs/dbraw/zinc/15/13/16/207151316.db2.gz CLXWCCSJPCGBBF-UHFFFAOYSA-N -1 0 367.390 1.561 50 30 FDEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(C[C@@H]3CCCO3)c2)c1 ZINC000003344441 518264791 /nfs/dbraw/zinc/26/47/91/518264791.db2.gz PWEBSAHGXPZPIE-HNNXBMFYSA-N -1 0 354.362 1.844 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C1=O ZINC000005631211 518350573 /nfs/dbraw/zinc/35/05/73/518350573.db2.gz BLCWKTNERRHLLE-ZSMUJPCHSA-N -1 0 355.398 1.262 50 30 biogenic FDEARM N#CC1=C([O-])NC2=NC(N3CCCCC3)=NC(=O)C2[C@H]1c1cccnc1 ZINC000057531197 522104292 /nfs/dbraw/zinc/10/42/92/522104292.db2.gz KITLSNSDVATFGU-OLZOCXBDSA-N -1 0 350.382 1.458 50 30 FDEARM Cc1noc(C)c1C[C@H](C)C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000160076334 524803997 /nfs/dbraw/zinc/80/39/97/524803997.db2.gz UECJZLBCBHRTFY-VIFPVBQESA-N -1 0 365.386 1.986 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccccc3)C2)c(=O)[nH]c1=O ZINC000101764705 525252779 /nfs/dbraw/zinc/25/27/79/525252779.db2.gz GIEIDMMRHMKVCE-CQSZACIVSA-N -1 0 368.393 1.516 50 30 FDEARM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CC1CCC1 ZINC000165011292 525540056 /nfs/dbraw/zinc/54/00/56/525540056.db2.gz XFKLIOUDNHMMBT-UHFFFAOYSA-N -1 0 351.428 1.042 50 30 FDEARM CC(C)(C(=O)[N-]S(=O)(=O)CC1CCOCC1)c1cccc(C#N)c1 ZINC000170646084 525654530 /nfs/dbraw/zinc/65/45/30/525654530.db2.gz LJHSIZCHPQCJPI-UHFFFAOYSA-N -1 0 350.440 1.708 50 30 FDEARM Cn1cnc(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1Cl ZINC000058055424 527485503 /nfs/dbraw/zinc/48/55/03/527485503.db2.gz AUGIRBNFKRJQHV-VIFPVBQESA-N -1 0 374.850 1.510 50 30 FDEARM NC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2cccc(Cl)c2)c1 ZINC000048495916 570956694 /nfs/dbraw/zinc/95/66/94/570956694.db2.gz IHWQOZXVDSWCPV-UHFFFAOYSA-N -1 0 368.798 1.898 50 30 FDEARM C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cc1 ZINC000095349124 206691186 /nfs/dbraw/zinc/69/11/86/206691186.db2.gz WNWHNJNHBDRAGB-MRXNPFEDSA-N -1 0 374.418 1.707 50 30 FDEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cccc(Br)c2)NC1=O ZINC000004184464 207005853 /nfs/dbraw/zinc/00/58/53/207005853.db2.gz IOACTLFRMUOGPE-RGEMTFFCSA-N -1 0 356.201 1.845 50 30 FDEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005486012 207102483 /nfs/dbraw/zinc/10/24/83/207102483.db2.gz FPBUTPVYOILURQ-IYGFFZQVSA-N -1 0 368.436 1.153 50 30 FDEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)o1 ZINC000040162373 208241187 /nfs/dbraw/zinc/24/11/87/208241187.db2.gz OCHYELURZGPVKX-BQYQJAHWSA-N -1 0 359.367 1.922 50 30 FDEARM CC(=O)N[C@@H](CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000069614452 521924561 /nfs/dbraw/zinc/92/45/61/521924561.db2.gz QURSSMOIIFLIKD-KRWDZBQOSA-N -1 0 371.418 1.631 50 30 FDEARM CCN1C[C@@]2(CCCN(C(=O)c3c[n-]c(=O)c(C#N)c3C)C2)CCC1=O ZINC000072422382 522253587 /nfs/dbraw/zinc/25/35/87/522253587.db2.gz DJQZDKHVFWTTKX-LJQANCHMSA-N -1 0 356.426 1.420 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@]2(C1)CCCN(CC1CC1)C2=O ZINC000091416475 524701546 /nfs/dbraw/zinc/70/15/46/524701546.db2.gz HJMOEZDRGIWSSA-FQEVSTJZSA-N -1 0 368.437 1.832 50 30 FDEARM N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc1N ZINC000216282498 537448902 /nfs/dbraw/zinc/44/89/02/537448902.db2.gz KXEKYGXTGPXWSG-UHFFFAOYSA-N -1 0 353.363 1.836 50 30 FDEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)/C=C\c1ccccc1C#N ZINC000222094471 537503099 /nfs/dbraw/zinc/50/30/99/537503099.db2.gz HNHMHNIOLPWTIZ-KHPPLWFESA-N -1 0 370.386 1.863 50 30 FDEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000048425051 570954925 /nfs/dbraw/zinc/95/49/25/570954925.db2.gz ODFVMLZHZAKQJP-LLVKDONJSA-N -1 0 363.482 1.561 50 30 FDEARM COc1cc([N+](=O)[O-])ccc1NN=C1C(N)=NN(c2ccccc2)C1=O ZINC000103122194 209246962 /nfs/dbraw/zinc/24/69/62/209246962.db2.gz GWNSZTWHTSRXJJ-XMHGGMMESA-N -1 0 354.326 1.690 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3nnc(C)c4ccccc43)C[C@H]2C1=O ZINC000077525244 206681062 /nfs/dbraw/zinc/68/10/62/206681062.db2.gz XODCXSYVLGTYIZ-HNAYVOBHSA-N -1 0 352.394 1.474 50 30 FDEARM C=CCn1c2sc3c(c2c(=O)n(CC(=O)[O-])c1=O)CC(C)(C)OC3 ZINC000006760239 206709932 /nfs/dbraw/zinc/70/99/32/206709932.db2.gz ZAEADXVYECETTI-UHFFFAOYSA-N -1 0 350.396 1.347 50 30 FDEARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(CCC#N)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036365344 208160122 /nfs/dbraw/zinc/16/01/22/208160122.db2.gz ONECCGBTIMXEGL-KRWDZBQOSA-N -1 0 370.409 1.533 50 30 FDEARM O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ncccc1[O-] ZINC000058292595 208575981 /nfs/dbraw/zinc/57/59/81/208575981.db2.gz NPBLJVTZLCZZIE-UHFFFAOYSA-N -1 0 360.395 1.510 50 30 FDEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C ZINC000065763646 208692665 /nfs/dbraw/zinc/69/26/65/208692665.db2.gz UYEORSYHFNWKMV-UHFFFAOYSA-N -1 0 370.427 1.671 50 30 FDEARM C=CCNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000002257477 132373519 /nfs/dbraw/zinc/37/35/19/132373519.db2.gz JUULPOAPCJDARE-FLIBITNWSA-N -1 0 350.172 1.691 50 30 FDEARM COc1ccc(F)cc1[C@H](C(=O)[O-])N1CCN(c2nccnc2C#N)CC1 ZINC000055197837 136126192 /nfs/dbraw/zinc/12/61/92/136126192.db2.gz AHPDDPGFWXOUSP-MRXNPFEDSA-N -1 0 371.372 1.444 50 30 FDEARM N#Cc1nc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)[n-]c1C#N ZINC000012544337 136152105 /nfs/dbraw/zinc/15/21/05/136152105.db2.gz FJUGETAWRIOOOQ-UHFFFAOYSA-N -1 0 367.325 1.150 50 30 FDEARM CCCCCCCn1c(SCCC(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000002208188 518238380 /nfs/dbraw/zinc/23/83/80/518238380.db2.gz DBLGCVKRUAUJQP-UHFFFAOYSA-N -1 0 368.459 1.961 50 30 FDEARM C=CCN1C(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCCC3)cc2C1=O ZINC000012981959 518645654 /nfs/dbraw/zinc/64/56/54/518645654.db2.gz FHRCTWCMJSUBGU-UHFFFAOYSA-N -1 0 356.378 1.986 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@@]2(C1)CCCN(C(C)C)C2=O ZINC000091626308 524744489 /nfs/dbraw/zinc/74/44/89/524744489.db2.gz LRMFUMUKTPDDOS-LJQANCHMSA-N -1 0 356.426 1.830 50 30 FDEARM C=CCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)c(=O)[nH]c1=O ZINC000101456555 525221109 /nfs/dbraw/zinc/22/11/09/525221109.db2.gz OBYJNYBWVUDABQ-LLVKDONJSA-N -1 0 360.395 1.187 50 30 FDEARM C=CCOC(=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000104142337 525395089 /nfs/dbraw/zinc/39/50/89/525395089.db2.gz JAYFOCDFZXLKOU-DHSIGJKJSA-N -1 0 373.365 1.808 50 30 FDEARM N#Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)[O-])cc2)c1 ZINC000218687660 537464720 /nfs/dbraw/zinc/46/47/20/537464720.db2.gz OZAQMRNATWJTCU-GDBMZVCRSA-N -1 0 355.350 1.551 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 ZINC000222679999 537511957 /nfs/dbraw/zinc/51/19/57/537511957.db2.gz GVCCIMMAWMVVMG-MJEQTWJJSA-N -1 0 352.394 1.062 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cccc([N+](=O)[O-])c2)c1=O ZINC000100512766 209214861 /nfs/dbraw/zinc/21/48/61/209214861.db2.gz LZNMCQQQPLIMBW-XMHGGMMESA-N -1 0 368.378 1.853 50 30 FDEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N ZINC000004520467 207024832 /nfs/dbraw/zinc/02/48/32/207024832.db2.gz GJVSFCILLDKUAW-CYBMUJFWSA-N -1 0 356.367 1.692 50 30 FDEARM N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccccc23)CC1 ZINC000036358720 208157751 /nfs/dbraw/zinc/15/77/51/208157751.db2.gz ORIRKHODBVRDSW-SFHVURJKSA-N -1 0 370.409 1.383 50 30 FDEARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(CCC#N)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036358317 208156930 /nfs/dbraw/zinc/15/69/30/208156930.db2.gz CZCUUGSERIPKKY-KRWDZBQOSA-N -1 0 370.409 1.533 50 30 FDEARM N#Cc1cccnc1N1CCN(C(=O)Cc2ccccc2C(=O)[O-])CC1 ZINC000071285651 136138742 /nfs/dbraw/zinc/13/87/42/136138742.db2.gz FUXKIADAEKZRAX-UHFFFAOYSA-N -1 0 350.378 1.543 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCc2c[nH]c3ccccc23)C1=O ZINC000005624590 518349732 /nfs/dbraw/zinc/34/97/32/518349732.db2.gz ZFDMJMSSYAGEBL-FOWTUZBSSA-N -1 0 352.394 1.838 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2cc(OC)c(OC(C)=O)c(OC)c2)C1=O ZINC000033387912 519587046 /nfs/dbraw/zinc/58/70/46/519587046.db2.gz NZXLGAUIQFHQGG-KPKJPENVSA-N -1 0 374.349 1.277 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)c3ccc4c(c3)CCC4)C[C@H]2C1=O ZINC000072433437 522272360 /nfs/dbraw/zinc/27/23/60/522272360.db2.gz FRHYUVPKRLVAAV-OXJNMPFZSA-N -1 0 354.406 1.347 50 30 FDEARM COC(=O)N[C@@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000068335863 523460342 /nfs/dbraw/zinc/46/03/42/523460342.db2.gz QPDMGKYIEZWVHO-AWEZNQCLSA-N -1 0 363.395 1.694 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)c2ccco2)cc1 ZINC000048583166 570957506 /nfs/dbraw/zinc/95/75/06/570957506.db2.gz ASPLOKAJSOSQFO-SNVBAGLBSA-N -1 0 352.368 1.752 50 30 FDEARM C=CCN1C(=O)C(=Cc2cc(OC)c([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000015722539 670634549 /nfs/dbraw/zinc/63/45/49/670634549.db2.gz DBZPCRFESPSQGG-UITAMQMPSA-N -1 0 363.351 1.962 50 30 FDEARM CNS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000084160246 671475165 /nfs/dbraw/zinc/47/51/65/671475165.db2.gz YVSUAOMWNWQXQG-UHFFFAOYSA-N -1 0 368.436 1.597 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc([N+](=O)[O-])cc2)c1=O ZINC000100512770 209214620 /nfs/dbraw/zinc/21/46/20/209214620.db2.gz DXEKLTPCHMAESO-XMHGGMMESA-N -1 0 368.378 1.853 50 30 FDEARM N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[n-]c1=O ZINC000004334607 207014241 /nfs/dbraw/zinc/01/42/41/207014241.db2.gz LDOOVXMCUJAASK-UHFFFAOYSA-N -1 0 359.695 1.588 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCN(C(=O)OCC)CC1)C2 ZINC000067786842 208169045 /nfs/dbraw/zinc/16/90/45/208169045.db2.gz BJCCZLRFDDWLJS-ZDUSSCGKSA-N -1 0 362.430 1.399 50 30 FDEARM COc1ccc(C(=O)[N-]S(=O)(=O)c2ncccc2C(=O)N(C)C)cc1 ZINC000040145350 208236365 /nfs/dbraw/zinc/23/63/65/208236365.db2.gz IAACVNPMYQQTOO-UHFFFAOYSA-N -1 0 363.395 1.486 50 30 FDEARM N#Cc1ccccc1/C=C/C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000042267960 208290548 /nfs/dbraw/zinc/29/05/48/208290548.db2.gz FKSAMIUTSMBDSG-VMPITWQZSA-N -1 0 370.386 1.848 50 30 FDEARM C[C@@H](NC(=O)c1cccs1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000042303686 208291006 /nfs/dbraw/zinc/29/10/06/208291006.db2.gz NHBSMBFCLMAQFG-SNVBAGLBSA-N -1 0 363.420 1.243 50 30 FDEARM C/C(=N\c1ncn(Cc2ccc(C)cc2)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000095101218 209021116 /nfs/dbraw/zinc/02/11/16/209021116.db2.gz DBHMNDACYNWDAW-VCHYOVAHSA-N -1 0 357.395 1.591 50 30 FDEARM COc1nc(C)nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)n1 ZINC000000902231 518223917 /nfs/dbraw/zinc/22/39/17/518223917.db2.gz VJYIFXVZLXQVHO-UHFFFAOYSA-N -1 0 357.779 1.557 50 30 in-vitro FDEARM C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)[O-])cc2)C(=O)NC1=S ZINC000002988833 518255618 /nfs/dbraw/zinc/25/56/18/518255618.db2.gz HVBGZJIQUKXTPI-QQMDNXKGSA-N -1 0 360.391 1.351 50 30 FDEARM COC(=O)c1[n-]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)C1CCC1 ZINC000062683366 522542777 /nfs/dbraw/zinc/54/27/77/522542777.db2.gz CZWSEFFVTAMCAE-UHFFFAOYSA-N -1 0 369.377 1.710 50 30 FDEARM COC(=O)COc1cccc(C(=O)[N-]S(=O)(=O)c2cccnc2)c1 ZINC000070017681 523228908 /nfs/dbraw/zinc/22/89/08/523228908.db2.gz MNRBNVWFBKFOLN-UHFFFAOYSA-N -1 0 350.352 1.327 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@]2(C1)CCCN(C(C)C)C2=O ZINC000091626309 524745583 /nfs/dbraw/zinc/74/55/83/524745583.db2.gz LRMFUMUKTPDDOS-IBGZPJMESA-N -1 0 356.426 1.830 50 30 FDEARM O=C([N-]S(=O)(=O)c1ccc(F)c(F)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000048616997 570958023 /nfs/dbraw/zinc/95/80/23/570958023.db2.gz BJHDRAQPMXHKKE-UHFFFAOYSA-N -1 0 368.317 1.989 50 30 FDEARM C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)NC1=S ZINC000001203125 210147509 /nfs/dbraw/zinc/14/75/09/210147509.db2.gz BZBOOJBSTFGFBM-YRNVUSSQSA-N -1 0 362.407 1.525 50 30 FDEARM C=C(C)Cn1c2sc3c(c2c(=O)n(CC(=O)[O-])c1=O)CC(C)(C)OC3 ZINC000006662171 210108018 /nfs/dbraw/zinc/10/80/18/210108018.db2.gz JMLHZVYVAYPWHL-UHFFFAOYSA-N -1 0 364.423 1.737 50 30 FDEARM CS(=O)(=O)[N-]C(=O)c1ccc(CS(=O)(=O)c2ccccc2)cc1 ZINC000048487141 211877874 /nfs/dbraw/zinc/87/78/74/211877874.db2.gz ACACUSUHFVFIEL-UHFFFAOYSA-N -1 0 353.421 1.925 50 30 FDEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(Br)c2)NC1=O ZINC000001231881 210337775 /nfs/dbraw/zinc/33/77/75/210337775.db2.gz IOACTLFRMUOGPE-ISKYKNHCSA-N -1 0 356.201 1.845 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccccc1F ZINC000071283076 221338577 /nfs/dbraw/zinc/33/85/77/221338577.db2.gz FEXRUZXLVTYVNB-VYXQJKENSA-N -1 0 369.356 1.338 50 30 FDEARM Cc1c(C(=O)N2CCC3(CC2)c2ccccc2C[C@@H]3O)c[n-]c(=O)c1C#N ZINC000072126482 221410641 /nfs/dbraw/zinc/41/06/41/221410641.db2.gz YWQDXIXJTYHRBV-SFHVURJKSA-N -1 0 363.417 1.646 50 30 FDEARM Nc1nonc1/C(=N/[O-])N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000100294897 132232235 /nfs/dbraw/zinc/23/22/35/132232235.db2.gz XXKPIHVGHOWMKM-SSZFMOIBSA-N -1 0 367.753 1.171 50 30 FDEARM COc1ccc(F)cc1[C@@H](C(=O)[O-])N1CCN(c2nccnc2C#N)CC1 ZINC000055197832 136126199 /nfs/dbraw/zinc/12/61/99/136126199.db2.gz AHPDDPGFWXOUSP-INIZCTEOSA-N -1 0 371.372 1.444 50 30 FDEARM Cc1ncccc1OC1(C(=O)[O-])CCN(c2ncc(C#N)c(N)n2)CC1 ZINC000072438168 136147408 /nfs/dbraw/zinc/14/74/08/136147408.db2.gz GYXORIIXQOQSFI-UHFFFAOYSA-N -1 0 354.370 1.137 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000006659212 518379949 /nfs/dbraw/zinc/37/99/49/518379949.db2.gz PCIKGKFQFOBTCD-QLTQQZPISA-N -1 0 367.427 1.336 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CCCc3ccccc3)C[C@H]2C1=O ZINC000072480056 518872521 /nfs/dbraw/zinc/87/25/21/518872521.db2.gz ZCMZYWHGDQBILJ-OXJNMPFZSA-N -1 0 356.422 1.567 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)NC(=O)CS3)cc1 ZINC000042302970 519687474 /nfs/dbraw/zinc/68/74/74/519687474.db2.gz PHVZVRXFXCISRD-UHFFFAOYSA-N -1 0 373.415 1.721 50 30 FDEARM Cc1c(C(=O)N2CCC3(CC2)c2ccccc2C[C@H]3O)c[n-]c(=O)c1C#N ZINC000072126483 522156655 /nfs/dbraw/zinc/15/66/55/522156655.db2.gz YWQDXIXJTYHRBV-GOSISDBHSA-N -1 0 363.417 1.646 50 30 FDEARM COc1ccc(CCNC(=O)/C(=N\[O-])c2csc(N)n2)cc1OC ZINC000101595260 523952698 /nfs/dbraw/zinc/95/26/98/523952698.db2.gz MNHXNOIHDTYYBQ-UYRXBGFRSA-N -1 0 350.400 1.280 50 30 FDEARM COc1ccccc1C(=O)[N-]S(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC000054487456 524312540 /nfs/dbraw/zinc/31/25/40/524312540.db2.gz ZKPBOSUBKFUIRS-UHFFFAOYSA-N -1 0 369.420 1.792 50 30 FDEARM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2ccccc2Cl)n1 ZINC000002362013 210394002 /nfs/dbraw/zinc/39/40/02/210394002.db2.gz MWWRIOPNPWTPFM-UHFFFAOYSA-N -1 0 372.790 1.862 50 30 FDEARM CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cc(C#N)c(=O)[n-]c1C)C2 ZINC000091270214 524686795 /nfs/dbraw/zinc/68/67/95/524686795.db2.gz SDCFBVWBDKWPMF-GOEBONIOSA-N -1 0 368.437 1.997 50 30 FDEARM O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000020790080 527379468 /nfs/dbraw/zinc/37/94/68/527379468.db2.gz JRIWDBPNCCULFC-PMTMLVDSSA-N -1 0 361.310 1.722 50 30 FDEARM Cn1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@@H]2c2cccs2)n1 ZINC000000719968 210266437 /nfs/dbraw/zinc/26/64/37/210266437.db2.gz YAZUNALWODBOBM-NSHDSACASA-N -1 0 357.351 1.648 50 30 FDEARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)c1ccc2c(c1)OCO2 ZINC000046928453 211845453 /nfs/dbraw/zinc/84/54/53/211845453.db2.gz XWJSEKLGFQXNNW-UHFFFAOYSA-N -1 0 363.347 1.895 50 30 FDEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccccc2[N+](=O)[O-])c1=O ZINC000013573732 211041166 /nfs/dbraw/zinc/04/11/66/211041166.db2.gz UUCKDWPQLUZRLC-RGEXLXHISA-N -1 0 368.378 1.853 50 30 FDEARM COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)[O-])cc1 ZINC000001406310 210349786 /nfs/dbraw/zinc/34/97/86/210349786.db2.gz BORQSWKFOKYJLT-INIZCTEOSA-N -1 0 360.391 1.541 50 30 FDEARM COC(=O)c1ccccc1S(=O)([O-])=NC(=O)Nc1nc(C)cc(C)n1 ZINC000000900605 210287710 /nfs/dbraw/zinc/28/77/10/210287710.db2.gz ZDXMLEQEMNLCQG-UHFFFAOYSA-N -1 0 364.383 1.595 50 30 in-vitro FDEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1 ZINC000071281810 221338215 /nfs/dbraw/zinc/33/82/15/221338215.db2.gz SFQGXLNWEUXHCH-HIPSJFSSSA-N -1 0 351.366 1.199 50 30 FDEARM O=C([O-])C[C@H]1S[C@H](N/N=C/c2ccc(Br)cc2)NC1=O ZINC000003909464 518281826 /nfs/dbraw/zinc/28/18/26/518281826.db2.gz IVNBXSULENOYRG-MGBQJKLASA-N -1 0 358.217 1.363 50 30 FDEARM CC1CCC2(CC1)N=C(N1CCN(c3ncccn3)CC1)NC([O-])=C2C#N ZINC000012391462 518609715 /nfs/dbraw/zinc/60/97/15/518609715.db2.gz DSGWAPWAXSGPAE-XAUUPUKJSA-N -1 0 367.457 1.173 50 30 FDEARM COc1cc(/C=N\Nc2nc(=O)c(C)n[n-]2)cc(Br)c1O ZINC000031843529 519467312 /nfs/dbraw/zinc/46/73/12/519467312.db2.gz BFQPQKBDPXVOSS-RZNTYIFUSA-N -1 0 354.164 1.396 50 30 FDEARM CC1=C2C(=NC([O-])=C(C#N)[C@]23c2cc(Br)ccc2NC3=O)NN1 ZINC000585145683 551574913 /nfs/dbraw/zinc/57/49/13/551574913.db2.gz YONAUFDHKMMZER-RFAUZJTJSA-N -1 0 372.182 1.099 50 30 FDEARM C#CCCC1(CCC(=O)N2CCC(N3C[C@@H](C(=O)[O-])CC3=O)CC2)N=N1 ZINC000952879464 960223193 /nfs/dbraw/zinc/22/31/93/960223193.db2.gz RDVKTCGCHDEZQK-ZDUSSCGKSA-N -1 0 360.414 1.266 50 30 FDEARM NC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000254633038 1011521789 /nfs/dbraw/zinc/52/17/89/1011521789.db2.gz WCUVUDBYHWMKJK-UHFFFAOYSA-N -1 0 368.309 1.380 50 30 FDEARM C=CCOc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O ZINC000005830801 210104845 /nfs/dbraw/zinc/10/48/45/210104845.db2.gz YRRQBUBAUAKASY-UHFFFAOYSA-N -1 0 367.224 1.928 50 30 FDEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1ccc(C)c(Br)c1 ZINC000018115443 211192126 /nfs/dbraw/zinc/19/21/26/211192126.db2.gz PGVDPATWAZWHMH-MHWRWJLKSA-N -1 0 354.233 1.987 50 30 FDEARM N#Cc1cn(CCOC(=O)c2cccc(C(F)(F)F)c2)c(=O)[n-]c1=O ZINC000001397129 210348893 /nfs/dbraw/zinc/34/88/93/210348893.db2.gz LIRQVNQODGKWMK-UHFFFAOYSA-N -1 0 353.256 1.696 50 30 FDEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)o1 ZINC000096834753 222132576 /nfs/dbraw/zinc/13/25/76/222132576.db2.gz OCHYELURZGPVKX-FPLPWBNLSA-N -1 0 359.367 1.922 50 30 FDEARM C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)[O-])c3ccccc32)SC1=S ZINC000002688852 518246802 /nfs/dbraw/zinc/24/68/02/518246802.db2.gz KNQFCMFXHVVARR-SEYXRHQNSA-N -1 0 360.416 1.875 50 30 FDEARM CCOc1cc(/C=N/O)cc(I)c1OCC(=O)[O-] ZINC000004902259 518317288 /nfs/dbraw/zinc/31/72/88/518317288.db2.gz BIUBJQPHSOFJPD-WLRTZDKTSA-N -1 0 365.123 1.961 50 30 FDEARM CC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(C#N)c2)s1 ZINC000058044033 519677894 /nfs/dbraw/zinc/67/78/94/519677894.db2.gz RXSAWPZFVJALIX-UHFFFAOYSA-N -1 0 363.420 1.949 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CN(CCC#N)Cc2ccco2)cc1 ZINC000225736474 525560977 /nfs/dbraw/zinc/56/09/77/525560977.db2.gz MYRUXEITDAJALC-UHFFFAOYSA-N -1 0 361.423 1.809 50 30 FDEARM CCOC(=O)NCCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000048536279 570957153 /nfs/dbraw/zinc/95/71/53/570957153.db2.gz IZIKFQQCESAAHP-UHFFFAOYSA-N -1 0 372.399 1.629 50 30 FDEARM COc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCCC3)nn2)cc1 ZINC000083950091 571061955 /nfs/dbraw/zinc/06/19/55/571061955.db2.gz KMWZDICNXXLXSU-UHFFFAOYSA-N -1 0 362.411 1.779 50 30 FDEARM N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(=O)[n-]c1=O)CCCC2 ZINC000002475920 219446346 /nfs/dbraw/zinc/44/63/46/219446346.db2.gz ZHNZCOQTIFCDBT-UHFFFAOYSA-N -1 0 363.424 1.413 50 30 FDEARM CC(NC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100229989 222239271 /nfs/dbraw/zinc/23/92/71/222239271.db2.gz OOPHPIROXHIGQH-LLVKDONJSA-N -1 0 368.430 1.786 50 30 FDEARM COc1cc(C=NNc2nnc(C(C)(C)C)c(=O)[n-]2)cc(OC)c1OC ZINC000004136560 518286386 /nfs/dbraw/zinc/28/63/86/518286386.db2.gz AICQJKDYBOXVBT-GIJQJNRQSA-N -1 0 361.402 1.934 50 30 FDEARM Cc1cc(=O)[n-]c(SCC(=O)NCc2ccc3c(c2)OCO3)c1C#N ZINC000009514610 518508514 /nfs/dbraw/zinc/50/85/14/518508514.db2.gz SFZXYMZXYLHGOZ-UHFFFAOYSA-N -1 0 357.391 1.692 50 30 FDEARM CC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000033010393 519563005 /nfs/dbraw/zinc/56/30/05/519563005.db2.gz SYDSFFDGXWXFAL-UHFFFAOYSA-N -1 0 367.409 1.927 50 30 FDEARM COCCN1CCC[C@]2(CCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)C2)C1=O ZINC000091847530 524797924 /nfs/dbraw/zinc/79/79/24/524797924.db2.gz NSKCUDFWFLBIKN-LJQANCHMSA-N -1 0 372.425 1.068 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1 ZINC000091914677 524812121 /nfs/dbraw/zinc/81/21/21/524812121.db2.gz KIGKXBOAVRUWJB-BLVKFPJESA-N -1 0 359.426 1.195 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@@H]1OCc1cscn1 ZINC000219274832 537472230 /nfs/dbraw/zinc/47/22/30/537472230.db2.gz SRHFYTNUWLJMPH-CABCVRRESA-N -1 0 374.422 1.116 50 30 FDEARM COc1ccc(C)cc1CC(=O)[N-]S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000048510276 570956560 /nfs/dbraw/zinc/95/65/60/570956560.db2.gz SJFPKUNLSYJHOT-UHFFFAOYSA-N -1 0 362.407 1.990 50 30 FDEARM O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccnc2)cc1 ZINC000023987839 211398546 /nfs/dbraw/zinc/39/85/46/211398546.db2.gz YGTUAIWSSOTXMW-FPYGCLRLSA-N -1 0 360.391 1.731 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1ccccc1 ZINC000071287873 221340044 /nfs/dbraw/zinc/34/00/44/221340044.db2.gz KFHKPXADMRSLSH-BKQORJHRSA-N -1 0 351.366 1.199 50 30 FDEARM C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(=O)[n-]o1 ZINC000077517147 132188305 /nfs/dbraw/zinc/18/83/05/132188305.db2.gz AWQQESCIQFNIKC-GFCCVEGCSA-N -1 0 354.366 1.448 50 30 FDEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(OC)cc2OC)c1=O ZINC000009359940 263361066 /nfs/dbraw/zinc/36/10/66/263361066.db2.gz MHFLPJHMCYVCFH-VQHVLOKHSA-N -1 0 374.393 1.956 50 30 FDEARM Cc1[n-]n(C(N)=S)c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N ZINC000004520466 518303657 /nfs/dbraw/zinc/30/36/57/518303657.db2.gz GJVSFCILLDKUAW-ZDUSSCGKSA-N -1 0 356.367 1.692 50 30 FDEARM O=C([O-])c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000004948947 518322159 /nfs/dbraw/zinc/32/21/59/518322159.db2.gz ZNWQSRVWWIWIHO-GFCCVEGCSA-N -1 0 353.334 1.326 50 30 FDEARM C/C(=N\c1ncn(Cc2cccc(F)c2)n1)c1c([O-])[nH]c(=O)sc1=O ZINC000036621257 518473276 /nfs/dbraw/zinc/47/32/76/518473276.db2.gz KDTWDIDANMWOHF-QGMBQPNBSA-N -1 0 361.358 1.422 50 30 FDEARM Cc1csc(C(C#N)=C([O-])COC(=O)Cn2c3ccccc3oc2=O)n1 ZINC000009583457 518511924 /nfs/dbraw/zinc/51/19/24/518511924.db2.gz SZXPIKMYULNWPM-LLVKDONJSA-N -1 0 371.374 1.779 50 30 FDEARM C=CCN(C(=O)CCn1[n-]c(=O)ccc1=O)c1nc2c(s1)CCCC2 ZINC000032674267 519523549 /nfs/dbraw/zinc/52/35/49/519523549.db2.gz GTDYQJQSUVREGS-UHFFFAOYSA-N -1 0 360.439 1.894 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](N1CCCn3nc(C#N)cc3C1)C2 ZINC000067967648 523652980 /nfs/dbraw/zinc/65/29/80/523652980.db2.gz XNPXUDXRHNLNCI-CQSZACIVSA-N -1 0 366.425 1.599 50 30 FDEARM C[C@@H](NC(=O)C1CCCCC1)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000089518730 525066369 /nfs/dbraw/zinc/06/63/69/525066369.db2.gz FHZULKYIZGCPBY-GFCCVEGCSA-N -1 0 363.439 1.448 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 ZINC000219407911 537474040 /nfs/dbraw/zinc/47/40/40/537474040.db2.gz GVCCIMMAWMVVMG-SRCQZFHVSA-N -1 0 352.394 1.062 50 30 FDEARM C[C@@H](NC(=O)C=Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1cccnc1 ZINC000048532039 570956615 /nfs/dbraw/zinc/95/66/15/570956615.db2.gz NGYQYBPLDWZSCQ-WTNCMQEWSA-N -1 0 359.407 1.945 50 30 FDEARM COC(=O)c1nnc(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)[n-]1 ZINC000000945067 219344761 /nfs/dbraw/zinc/34/47/61/219344761.db2.gz UMZFIPHAVPTXOY-LLVKDONJSA-N -1 0 371.353 1.500 50 30 FDEARM C=CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1[n-]cnc1C(=O)OCC ZINC000016956899 220199300 /nfs/dbraw/zinc/19/93/00/220199300.db2.gz WLJIYCXYRXVLGX-WRDKPHSWSA-N -1 0 366.399 1.267 50 30 FDEARM Cc1c(C#N)c(=O)n(CCc2ccccc2)c([O-])c1CN1CCOCC1 ZINC000000904176 210289261 /nfs/dbraw/zinc/28/92/61/210289261.db2.gz BDCAIDNWRCWHPK-UHFFFAOYSA-N -1 0 353.422 1.809 50 30 FDEARM CCCCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc3c(c2)OCO3)c1=O ZINC000101262987 222266981 /nfs/dbraw/zinc/26/69/81/222266981.db2.gz XIRFHCGRCJFGBA-GQCTYLIASA-N -1 0 358.350 1.667 50 30 FDEARM C=CCSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[n-]1 ZINC000006309007 518368197 /nfs/dbraw/zinc/36/81/97/518368197.db2.gz PIPLLYSDCSXLJA-UHFFFAOYSA-N -1 0 362.411 1.900 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000006660153 518380317 /nfs/dbraw/zinc/38/03/17/518380317.db2.gz LLAANVIEEMIHIU-QPEQGOCJSA-N -1 0 369.855 1.855 50 30 FDEARM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](N1CCCn3nc(C#N)cc3C1)C2 ZINC000067967650 523652177 /nfs/dbraw/zinc/65/21/77/523652177.db2.gz XNPXUDXRHNLNCI-AWEZNQCLSA-N -1 0 366.425 1.599 50 30 FDEARM CN=c1scc(-c2ccc(O)c(C(N)=O)c2)n1N=Cc1ccccn1 ZINC000254291340 672603483 /nfs/dbraw/zinc/60/34/83/672603483.db2.gz KPWALJRJTACKNQ-UHFFFAOYSA-N -1 0 353.407 1.829 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@@H](c3ccc(OC)c(OC)c3)NN2)C1=O ZINC000009109861 210138108 /nfs/dbraw/zinc/13/81/08/210138108.db2.gz PWDCWNFUXGRFJK-HTEPKEGRSA-N -1 0 372.381 1.602 50 30 FDEARM C=CCn1c([O-])c(C2=NN[C@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=O ZINC000101761778 210105727 /nfs/dbraw/zinc/10/57/27/210105727.db2.gz HJZYCRPJHVEPRQ-ZDUSSCGKSA-N -1 0 356.382 1.266 50 30 FDEARM C=CCN1C[C@H](C(=O)N2CCCn3nc(CCC(=O)[O-])cc3C2)CCC1=O ZINC000072418630 210066626 /nfs/dbraw/zinc/06/66/26/210066626.db2.gz POVKVOIILDKMRZ-CQSZACIVSA-N -1 0 374.441 1.057 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2-n2cnnn2)cc1Cl ZINC000059777442 212018313 /nfs/dbraw/zinc/01/83/13/212018313.db2.gz ZQFGRLNBJQOHSY-UHFFFAOYSA-N -1 0 360.786 1.988 50 30 FDEARM Cc1cc([C@@H](C(=O)[O-])N2CCN(c3nccnc3C#N)CC2)ccc1F ZINC000055061204 136125983 /nfs/dbraw/zinc/12/59/83/136125983.db2.gz FTVTYXKTCMOTTI-INIZCTEOSA-N -1 0 355.373 1.744 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(I)o2)C1=O ZINC000004689320 518306442 /nfs/dbraw/zinc/30/64/42/518306442.db2.gz DHLKALAZBKWMKJ-SOFGYWHQSA-N -1 0 372.118 1.532 50 30 FDEARM CCn1cc(/C=C/C(=O)c2c([O-])n(C)c(=O)n(C)c2=O)c2ccccc21 ZINC000005369430 518342551 /nfs/dbraw/zinc/34/25/51/518342551.db2.gz HDRIKDHTDRJCHU-MDZDMXLPSA-N -1 0 353.378 1.660 50 30 FDEARM CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000005573836 518347529 /nfs/dbraw/zinc/34/75/29/518347529.db2.gz DRYPUULGPLRAFL-MRXNPFEDSA-N -1 0 367.427 1.269 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000006659993 518379200 /nfs/dbraw/zinc/37/92/00/518379200.db2.gz NEIDVMYZTQKEHG-AMHNQIPVSA-N -1 0 353.400 1.341 50 30 FDEARM COc1cccc(N2CCN(C3=NC4(CCCC4)C(C#N)=C([O-])N3)CC2)c1 ZINC000009061090 518494758 /nfs/dbraw/zinc/49/47/58/518494758.db2.gz XIQYQAZWMPSYSP-KRWDZBQOSA-N -1 0 367.453 1.756 50 30 FDEARM CCCCNC(=O)N=S(=O)([O-])c1ccc2c(c1)C[C@@H](C)N2C(C)=O ZINC000040116171 519640818 /nfs/dbraw/zinc/64/08/18/519640818.db2.gz VJMIPIDHFPCPIQ-LLVKDONJSA-N -1 0 353.444 1.977 50 30 FDEARM NC(=O)c1cccc(OCC(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCC3)c1 ZINC000071820768 522135158 /nfs/dbraw/zinc/13/51/58/522135158.db2.gz OPOFGORDYFUXDT-UHFFFAOYSA-N -1 0 374.418 1.998 50 30 FDEARM CNc1cc([C@H]2C[C@@H](NC(=O)c3cc(C#N)c(=O)[n-]c3C)C2)nc(N)n1 ZINC000253535143 571320009 /nfs/dbraw/zinc/32/00/09/571320009.db2.gz IYLAXXOLEHDOMP-JGZJWPJOSA-N -1 0 353.386 1.057 50 30 FDEARM CCc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(S(C)(=O)=O)c2)o1 ZINC000054488028 221053053 /nfs/dbraw/zinc/05/30/53/221053053.db2.gz AIINLMVSUVDIPM-UHFFFAOYSA-N -1 0 357.409 1.939 50 30 FDEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1F ZINC000071281419 221337913 /nfs/dbraw/zinc/33/79/13/221337913.db2.gz RXXHRICWDHNFLH-DGURAOSJSA-N -1 0 369.356 1.338 50 30 FDEARM CCS(=O)(=O)[N-]C(=O)COc1ccc(I)cc1 ZINC000071899725 221385703 /nfs/dbraw/zinc/38/57/03/221385703.db2.gz RKJFECWCVHGBJD-UHFFFAOYSA-N -1 0 369.180 1.976 50 30 FDEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100149740 222237381 /nfs/dbraw/zinc/23/73/81/222237381.db2.gz DZGDAJDXLWCVEJ-CYVLTUHYSA-N -1 0 357.395 1.525 50 30 FDEARM O=C([O-])C[C@@H]1S[C@H](N/N=C/c2ccc(Br)cc2)NC1=O ZINC000003038125 518257945 /nfs/dbraw/zinc/25/79/45/518257945.db2.gz IVNBXSULENOYRG-FRZAFVMYSA-N -1 0 358.217 1.363 50 30 FDEARM CCOC(=O)COc1ccc(Br)cc1CN=Nc1nnn[n-]1 ZINC000004150952 518288678 /nfs/dbraw/zinc/28/86/78/518288678.db2.gz XBSDYLANMHFMEA-MKMNVTDBSA-N -1 0 369.179 1.350 50 30 FDEARM COc1ccc(N2CCN(C3=NC4(CCCC4)C(C#N)=C([O-])N3)CC2)cc1 ZINC000009306119 518500475 /nfs/dbraw/zinc/50/04/75/518500475.db2.gz SYIIJDKLTFRMEP-KRWDZBQOSA-N -1 0 367.453 1.756 50 30 FDEARM Cc1noc(C)c1C[C@@H](C)C(=O)[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000160076203 524803761 /nfs/dbraw/zinc/80/37/61/524803761.db2.gz UECJZLBCBHRTFY-SECBINFHSA-N -1 0 365.386 1.986 50 30 FDEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc3c(c2)ncn3CCO)C1 ZINC000092037274 524833634 /nfs/dbraw/zinc/83/36/34/524833634.db2.gz BXFVADSAUZHAMS-LJQANCHMSA-N -1 0 357.410 1.912 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1 ZINC000223406285 537524257 /nfs/dbraw/zinc/52/42/57/537524257.db2.gz STYVRGOVUPDBSV-HUUCEWRRSA-N -1 0 374.422 1.116 50 30 FDEARM COC(=O)c1sc(S(=O)(=O)[N-]C(=O)C(C)C)c(C(=O)OC)c1C ZINC000048559293 570957129 /nfs/dbraw/zinc/95/71/29/570957129.db2.gz INVBGSFJWWODNL-UHFFFAOYSA-N -1 0 363.413 1.931 50 30 FDEARM O=C(CS[C@@H]1CCS(=O)(=O)C1)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048596131 570957550 /nfs/dbraw/zinc/95/75/50/570957550.db2.gz GEWSUMQYMAMKMF-GFCCVEGCSA-N -1 0 363.482 1.393 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cc(C=NNCCC#N)n(C)c2)cc1 ZINC000254480684 1013513485 /nfs/dbraw/zinc/51/34/85/1013513485.db2.gz DTGURVWEIOKJRO-UHFFFAOYSA-N -1 0 373.438 1.289 50 30 FDEARM N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCc2cc(=O)[n-]o2)cc1 ZINC000218351316 120293612 /nfs/dbraw/zinc/29/36/12/120293612.db2.gz JINHYCGJNMACPI-HZPDHXFCSA-N -1 0 357.366 1.537 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@H](c3ccc(OC)c(OC)c3)NN2)C1=O ZINC000016973205 220198504 /nfs/dbraw/zinc/19/85/04/220198504.db2.gz PWDCWNFUXGRFJK-DHVNXZJSSA-N -1 0 372.381 1.602 50 30 FDEARM Cc1ccc(C2(O)CCN(C(=O)c3cc(C#N)c(=O)[n-]c3C)CC2)nc1 ZINC000067714642 221276598 /nfs/dbraw/zinc/27/65/98/221276598.db2.gz ADAFUMKZEMXBCQ-UHFFFAOYSA-N -1 0 352.394 1.795 50 30 FDEARM CC(=O)N[C@H](CC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1)c1ccccc1 ZINC000069614456 221327252 /nfs/dbraw/zinc/32/72/52/221327252.db2.gz QURSSMOIIFLIKD-QGZVFWFLSA-N -1 0 371.418 1.631 50 30 FDEARM C=C(C)[C@H]1N(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2[C@H](C(=O)[O-])[C@@H]3C=C[C@]12O3 ZINC000004044724 518285356 /nfs/dbraw/zinc/28/53/56/518285356.db2.gz LHVKGGUBSWIYNP-SOETTZPCSA-N -1 0 369.373 1.727 50 30 biogenic FDEARM COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1 ZINC000004755904 518311194 /nfs/dbraw/zinc/31/11/94/518311194.db2.gz FEUSABHVVNIQKK-QFULYMJESA-N -1 0 367.383 1.109 50 30 FDEARM NC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000006142588 518363723 /nfs/dbraw/zinc/36/37/23/518363723.db2.gz WCUVUDBYHWMKJK-UYRXBGFRSA-N -1 0 368.309 1.380 50 30 FDEARM NC(=O)c1ccccc1N=Nc1c(=O)n(C(N)=S)[n-]c1-c1ccccc1 ZINC000012376580 518607922 /nfs/dbraw/zinc/60/79/22/518607922.db2.gz PQPXPLSMBSSGGC-KGENOOAVSA-N -1 0 366.406 1.044 50 30 FDEARM O=C([N-]S(=O)(=O)C1=Cc2ccccc2CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000058040446 527159919 /nfs/dbraw/zinc/15/99/19/527159919.db2.gz OQTHHDDMJPODMH-CYBMUJFWSA-N -1 0 355.437 1.695 50 30 FDEARM O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000020790085 527377619 /nfs/dbraw/zinc/37/76/19/527377619.db2.gz JRIWDBPNCCULFC-TXCTVGCYSA-N -1 0 361.310 1.722 50 30 FDEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000048425054 570954956 /nfs/dbraw/zinc/95/49/56/570954956.db2.gz ODFVMLZHZAKQJP-NSHDSACASA-N -1 0 363.482 1.561 50 30 FDEARM N#Cc1ccc(S(=O)(=O)[N-]C(=O)Cc2cncnc2)cc1C(F)(F)F ZINC000253426400 571313061 /nfs/dbraw/zinc/31/30/61/571313061.db2.gz ZSXHWICXRFWMEP-UHFFFAOYSA-N -1 0 370.312 1.415 50 30 FDEARM C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)[O-])cc1 ZINC000002137210 219428926 /nfs/dbraw/zinc/42/89/26/219428926.db2.gz LNQSVXGFPWSAKY-MDZDMXLPSA-N -1 0 350.396 1.629 50 30 FDEARM O=C(c1ccccc1)c1cc(Cl)ccc1NN=C1C(=O)[N-]C(=O)NC1=O ZINC000005649916 518351877 /nfs/dbraw/zinc/35/18/77/518351877.db2.gz GOKXOMPVYVRSMX-UHFFFAOYSA-N -1 0 370.752 1.705 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000006659226 518379265 /nfs/dbraw/zinc/37/92/65/518379265.db2.gz PCIKGKFQFOBTCD-WWTZIWLLSA-N -1 0 367.427 1.336 50 30 FDEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000009487618 518508178 /nfs/dbraw/zinc/50/81/78/518508178.db2.gz WQXHAVTUEONYMW-PDXPXHEVSA-N -1 0 369.855 1.855 50 30 FDEARM N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC(=O)[O-])cc2)cc1 ZINC000023763166 518965556 /nfs/dbraw/zinc/96/55/56/518965556.db2.gz NPJBVBZQHDBFQK-UHFFFAOYSA-N -1 0 373.390 1.564 50 30 FDEARM C=CCn1c(=O)[nH]c([O-])c(C(=O)C=Cc2ccc(OC)c(OC)c2)c1=O ZINC000018041108 519151568 /nfs/dbraw/zinc/15/15/68/519151568.db2.gz MXERWRLZXUDHAU-FNORWQNLSA-N -1 0 358.350 1.342 50 30 FDEARM COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)cc([N+](=O)[O-])c1[O-] ZINC000018196005 220227892 /nfs/dbraw/zinc/22/78/92/220227892.db2.gz CHPXGLFRUDMSLT-CYBMUJFWSA-N -1 0 358.314 1.318 50 30 FDEARM COc1cc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018195929 220228375 /nfs/dbraw/zinc/22/83/75/220228375.db2.gz RGECQYIYBNSVNO-AWEZNQCLSA-N -1 0 357.326 1.923 50 30 FDEARM C=CCO[C@H](C)C(=O)Nc1nnc([N-]S(=O)(=O)c2ccccc2)s1 ZINC000058367472 221116182 /nfs/dbraw/zinc/11/61/82/221116182.db2.gz HYGDEPYUEVSNTE-SNVBAGLBSA-N -1 0 368.440 1.869 50 30 FDEARM C=CCN(c1ccccc1C(=O)NCC(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000003841492 518279740 /nfs/dbraw/zinc/27/97/40/518279740.db2.gz WGYBDKCXZHMKMK-UHFFFAOYSA-N -1 0 374.418 1.882 50 30 FDEARM CCN(CC)S(=O)(=O)N=C([O-])Nc1c(C#N)cnn1-c1ccccc1 ZINC000004108301 518286641 /nfs/dbraw/zinc/28/66/41/518286641.db2.gz CZSMUYBLKAGNSO-UHFFFAOYSA-N -1 0 362.415 1.452 50 30 FDEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000005486042 518346393 /nfs/dbraw/zinc/34/63/93/518346393.db2.gz FPBUTPVYOILURQ-MRMLTLRBSA-N -1 0 368.436 1.153 50 30 FDEARM C#CCOc1cc(Br)c(/C=C2/NC(=O)[N-]C2=O)cc1OC ZINC000033154812 519577141 /nfs/dbraw/zinc/57/71/41/519577141.db2.gz PEUYLGRJXTWJAF-BJMVGYQFSA-N -1 0 351.156 1.650 50 30 FDEARM Cc1cccc(S(=O)(=O)[N-]C(=O)CS[C@H]2CCS(=O)(=O)C2)c1 ZINC000048511373 570956566 /nfs/dbraw/zinc/95/65/66/570956566.db2.gz UKRAWDWBQAJXCN-NSHDSACASA-N -1 0 363.482 1.561 50 30 FDEARM NC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Cc2ccc3c(c2)CCO3)cc1 ZINC000048510440 570956682 /nfs/dbraw/zinc/95/66/82/570956682.db2.gz SAAHFNGKMRENSQ-UHFFFAOYSA-N -1 0 360.391 1.608 50 30 FDEARM Cn1cc(/C=C2/CCCc3cc(C(=O)[O-])ccc3C2=O)c(=O)n(C)c1=O ZINC000585138472 944426140 /nfs/dbraw/zinc/42/61/40/944426140.db2.gz USIKUQNOHDRBQG-XFXZXTDPSA-N -1 0 354.362 1.385 50 30 FDEARM O=C([O-])[C@@H]1CC(=O)N=C(NN=Cc2ccc(Br)cc2)S1 ZINC000000976575 219348493 /nfs/dbraw/zinc/34/84/93/219348493.db2.gz CLMGQCPLDWVTLV-RGEMTFFCSA-N -1 0 356.201 1.845 50 30 FDEARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC#N ZINC000013343763 220064356 /nfs/dbraw/zinc/06/43/56/220064356.db2.gz BVAYJDBRZQITKX-GHXNOFRVSA-N -1 0 364.404 1.883 50 30 FDEARM COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)[O-])cc1OC ZINC000020113205 220312205 /nfs/dbraw/zinc/31/22/05/220312205.db2.gz BRIZTIAFIXCVRV-MRXNPFEDSA-N -1 0 363.366 1.853 50 30 biogenic FDEARM N#CC1=C([O-])NC2=NC(N3CCCCC3)=NC(=O)C2[C@@H]1c1cccnc1 ZINC000057531198 221090836 /nfs/dbraw/zinc/09/08/36/221090836.db2.gz KITLSNSDVATFGU-CHWSQXEVSA-N -1 0 350.382 1.458 50 30 FDEARM COc1cc(C=NNc2nnc(C)c(=O)[n-]2)cc(Br)c1O ZINC000003903009 518281184 /nfs/dbraw/zinc/28/11/84/518281184.db2.gz BFQPQKBDPXVOSS-LHHJGKSTSA-N -1 0 354.164 1.396 50 30 FDEARM COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OC ZINC000005151651 518332758 /nfs/dbraw/zinc/33/27/58/518332758.db2.gz QINMLACSZUVNIE-VQGSWFTOSA-N -1 0 351.384 1.490 50 30 FDEARM Cn1c([O-])c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)n(C)c1=O ZINC000005345066 518341395 /nfs/dbraw/zinc/34/13/95/518341395.db2.gz GLJFRRPTJFMKQC-BQYQJAHWSA-N -1 0 354.284 1.705 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000006659773 518378912 /nfs/dbraw/zinc/37/89/12/518378912.db2.gz ATEOVWAMRRYFRX-GERDJBSHSA-N -1 0 371.390 1.480 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000006659249 518380000 /nfs/dbraw/zinc/38/00/00/518380000.db2.gz PCIKGKFQFOBTCD-PQKGRCELSA-N -1 0 367.427 1.336 50 30 FDEARM Cc1nc(/C=C\C(=O)[N-]S(=O)(=O)c2cccc(F)c2C#N)cs1 ZINC000606443556 554066973 /nfs/dbraw/zinc/06/69/73/554066973.db2.gz GNOMKKPSIOFIMI-WAYWQWQTSA-N -1 0 351.384 1.981 50 30 FDEARM Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCC#Cc1ccccc1 ZINC000058227782 221110747 /nfs/dbraw/zinc/11/07/47/221110747.db2.gz OTQJSCXWPUKJHG-UHFFFAOYSA-N -1 0 358.401 1.851 50 30 FDEARM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)/C=C\c2ccccc2C#N)c1 ZINC000098055550 222223478 /nfs/dbraw/zinc/22/34/78/222223478.db2.gz WHNIJBXRVKROJD-KTKRTIGZSA-N -1 0 370.386 1.863 50 30 FDEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100005668 222231741 /nfs/dbraw/zinc/23/17/41/222231741.db2.gz DZGDAJDXLWCVEJ-XDJHFCHBSA-N -1 0 357.395 1.525 50 30 FDEARM Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000001621282 518235040 /nfs/dbraw/zinc/23/50/40/518235040.db2.gz HWNUSGNZBAISFM-UHFFFAOYSA-N -1 0 365.363 1.743 50 30 in-vitro FDEARM CSc1sn(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(=O)c1C#N ZINC000003116801 518259948 /nfs/dbraw/zinc/25/99/48/518259948.db2.gz RWNAADSQONFIGM-UHFFFAOYSA-N -1 0 369.449 1.758 50 30 FDEARM CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)[O-] ZINC000003985310 518282870 /nfs/dbraw/zinc/28/28/70/518282870.db2.gz AXPVWECFESKBBZ-WDMOLILDSA-N -1 0 366.464 1.534 50 30 biogenic FDEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(O)c(Br)c2)C1=O ZINC000004689495 518308889 /nfs/dbraw/zinc/30/88/89/518308889.db2.gz YIPHRPGXJZCWBJ-TWGQIWQCSA-N -1 0 351.156 1.803 50 30 FDEARM NC(=S)N/N=C/c1sc(=O)n(Cc2cccc(C(=O)[O-])c2)c1Cl ZINC000004739887 518311181 /nfs/dbraw/zinc/31/11/81/518311181.db2.gz HQUSFBUMQHZVFE-FZSIALSZSA-N -1 0 370.843 1.477 50 30 FDEARM COc1ccccc1N=Nc1c(-c2ccccc2)[n-]n(C(N)=S)c1=O ZINC000005486055 518345824 /nfs/dbraw/zinc/34/58/24/518345824.db2.gz ZQRMPZKMOOQZOA-HKWRFOASSA-N -1 0 353.407 1.953 50 30 FDEARM COc1ccc(-c2ccc(C#N)c(SCC(=O)NCC(=O)[O-])n2)cc1 ZINC000008382666 518473968 /nfs/dbraw/zinc/47/39/68/518473968.db2.gz QDYZNLRMUOKDAI-UHFFFAOYSA-N -1 0 357.391 1.922 50 30 FDEARM C[C@H](Oc1ccccc1C#N)C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000042312033 519687441 /nfs/dbraw/zinc/68/74/41/519687441.db2.gz JRDSAFPZSLLQLM-ZDUSSCGKSA-N -1 0 369.402 1.843 50 30 FDEARM COc1ccc(C=Nn2[n-]nc(C(=O)NCc3ccc(F)cc3)c2=O)cc1 ZINC000006006194 523458961 /nfs/dbraw/zinc/45/89/61/523458961.db2.gz XTNSKJMLLNMOOV-SRZZPIQSSA-N -1 0 369.356 1.944 50 30 FDEARM CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1 ZINC000079103057 523704252 /nfs/dbraw/zinc/70/42/52/523704252.db2.gz QXIHYXNDVILINQ-UHFFFAOYSA-N -1 0 368.440 1.540 50 30 FDEARM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1 ZINC000091636309 524750344 /nfs/dbraw/zinc/75/03/44/524750344.db2.gz DGIJUPYIOQQUMJ-FQEVSTJZSA-N -1 0 368.437 1.562 50 30 FDEARM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)O1 ZINC000126321969 525299580 /nfs/dbraw/zinc/29/95/80/525299580.db2.gz GHDIIHAASSVTKE-PRHODGIISA-N -1 0 373.228 1.693 50 30 FDEARM C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCn2nc(C(=O)[O-])cc2C1 ZINC000065455213 221220383 /nfs/dbraw/zinc/22/03/83/221220383.db2.gz KVMVGAYJJYTHSB-KGLIPLIRSA-N -1 0 360.414 1.032 50 30 FDEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1ccccc1F ZINC000071281421 221338421 /nfs/dbraw/zinc/33/84/21/221338421.db2.gz RXXHRICWDHNFLH-ANKPHQHTSA-N -1 0 369.356 1.338 50 30 FDEARM N#Cc1ccccc1/C=C\C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000098054809 222222985 /nfs/dbraw/zinc/22/29/85/222222985.db2.gz FKSAMIUTSMBDSG-YVMONPNESA-N -1 0 370.386 1.848 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C#N)OCO3)cc1C(N)=O ZINC000001421127 518231020 /nfs/dbraw/zinc/23/10/20/518231020.db2.gz PROJPCYPPZXISH-UHFFFAOYSA-N -1 0 359.363 1.495 50 30 FDEARM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(C[C@H]3CCCO3)c2)c1 ZINC000003344440 518264685 /nfs/dbraw/zinc/26/46/85/518264685.db2.gz PWEBSAHGXPZPIE-OAHLLOKOSA-N -1 0 354.362 1.844 50 30 FDEARM COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2ccc(F)cc2)n1 ZINC000004476648 518298270 /nfs/dbraw/zinc/29/82/70/518298270.db2.gz VAQOGEFIAXRZGC-UHFFFAOYSA-N -1 0 356.335 1.348 50 30 FDEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000006659774 518379516 /nfs/dbraw/zinc/37/95/16/518379516.db2.gz ATEOVWAMRRYFRX-ONYLCFQQSA-N -1 0 371.390 1.480 50 30 FDEARM N#CC1=C([O-])NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2 ZINC000009061064 518495238 /nfs/dbraw/zinc/49/52/38/518495238.db2.gz ATGNLOUPTQGNME-AWEZNQCLSA-N -1 0 355.417 1.886 50 30 FDEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000042305953 519687293 /nfs/dbraw/zinc/68/72/93/519687293.db2.gz ANLCFYOAOALWOG-CYBMUJFWSA-N -1 0 369.402 1.843 50 30 FDEARM C=CCN1C[C@@]2(C(=O)[O-])CN(c3ccc4cccc(OC)c4n3)C[C@H]2C1=O ZINC000077437989 523336170 /nfs/dbraw/zinc/33/61/70/523336170.db2.gz YSOHAVDFXVMMNF-VBKZILBWSA-N -1 0 367.405 1.779 50 30 FDEARM Cn1cnc(S(=O)(=O)[N-]C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)c1Cl ZINC000096999997 525164823 /nfs/dbraw/zinc/16/48/23/525164823.db2.gz AUGIRBNFKRJQHV-SECBINFHSA-N -1 0 374.850 1.510 50 30 FDEARM Cc1ccc(S(=O)(=O)[N-]C(=O)COc2cccc(C(N)=O)c2)s1 ZINC000084205662 525484531 /nfs/dbraw/zinc/48/45/31/525484531.db2.gz RIVVRTSVCPXIDC-UHFFFAOYSA-N -1 0 354.409 1.880 50 30 FDEARM CC(C)c1cccc(-n2cc([O-])c(C(=O)N3CCN(CC#N)CC3)n2)c1 ZINC000170618717 525646020 /nfs/dbraw/zinc/64/60/20/525646020.db2.gz YDJQJKXOFYCEFM-UHFFFAOYSA-N -1 0 353.426 1.983 50 30 FDEARM O=C([N-]S(=O)(=O)Cc1cc(-c2ccccc2)no1)[C@H]1COCCO1 ZINC000058111182 527188778 /nfs/dbraw/zinc/18/87/78/527188778.db2.gz KEKYJRZWTVUBSD-CQSZACIVSA-N -1 0 352.368 1.543 50 30 FDEARM Nc1nonc1C(=N[O-])N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000252638505 537250816 /nfs/dbraw/zinc/25/08/16/537250816.db2.gz YDIVESMSOANRJU-UHFFFAOYSA-N -1 0 367.753 1.171 50 30 FDEARM C=CCN1C(=O)[N-]C(=O)C(=C2C[C@H](c3ccc4c(c3)OCO4)NN2)C1=O ZINC000016972701 220198177 /nfs/dbraw/zinc/19/81/77/220198177.db2.gz YKIDQVAQNALUTO-RLZNRLDCSA-N -1 0 356.338 1.313 50 30 FDEARM C/C(=N\NS(=O)(=O)c1ccc(C)cc1C)c1c([O-])cc(C)oc1=O ZINC000017072690 220202050 /nfs/dbraw/zinc/20/20/50/220202050.db2.gz QRLVMLJDKIBPJQ-SFQUDFHCSA-N -1 0 350.396 1.973 50 30 FDEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccc(F)c(F)c1 ZINC000061721543 221135211 /nfs/dbraw/zinc/13/52/11/221135211.db2.gz UNAOLPOFNXXWKQ-IZBZYRJBSA-N -1 0 371.347 1.772 50 30 FDEARM C=CCO[C@@H](C)C(=O)Nc1nnc([N-]S(=O)(=O)c2ccccc2)s1 ZINC000058367469 221115510 /nfs/dbraw/zinc/11/55/10/221115510.db2.gz HYGDEPYUEVSNTE-JTQLQIEISA-N -1 0 368.440 1.869 50 30 FDEARM COCCN1CCn2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc2C1=O ZINC000065254854 221188886 /nfs/dbraw/zinc/18/88/86/221188886.db2.gz IGOHYOXEUPKJIQ-UHFFFAOYSA-N -1 0 374.422 1.263 50 30 FDEARM C[C@H](OC[C@@H]1CCCCO1)C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000069343667 221323843 /nfs/dbraw/zinc/32/38/43/221323843.db2.gz LHAWXECYADJYON-JSGCOSHPSA-N -1 0 352.412 1.337 50 30 FDEARM CCOc1ccc(NC(=O)C(C#N)=N[N-]c2nc[nH]c2C(=O)NC)cc1 ZINC000004635230 263335179 /nfs/dbraw/zinc/33/51/79/263335179.db2.gz LWRMSZVSVNYLER-WSDLNYQXSA-N -1 0 355.358 1.748 50 30 FDEARM Cc1noc(C)c1S(=O)(=O)[N-]c1ccccc1-n1ncc(C#N)c1N ZINC000024578414 518998122 /nfs/dbraw/zinc/99/81/22/518998122.db2.gz MOHWFODSUJBCGY-UHFFFAOYSA-N -1 0 358.383 1.732 50 30 FDEARM Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CCN(CCOc2ccccc2)CC1 ZINC000077485795 523357002 /nfs/dbraw/zinc/35/70/02/523357002.db2.gz NPZPTDOIJLNFMO-UHFFFAOYSA-N -1 0 366.421 1.804 50 30 FDEARM N#Cc1cc(C(=O)OCC(=O)N2CCSc3ccccc32)c(N)[n-]c1=O ZINC000089865617 526546605 /nfs/dbraw/zinc/54/66/05/526546605.db2.gz CZWMGKOKRRXRSP-UHFFFAOYSA-N -1 0 370.390 1.124 50 30 FDEARM CC(=O)Nc1ccc(CC(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)cc1 ZINC000225682345 537556226 /nfs/dbraw/zinc/55/62/26/537556226.db2.gz LHKIZBIZJSUQMI-UHFFFAOYSA-N -1 0 350.378 1.332 50 30 FDEARM Cc1c(C(=O)N2CCc3[n-]c(=O)c(C#N)cc3C2)cnn1-c1ccccc1 ZINC000225683138 537556570 /nfs/dbraw/zinc/55/65/70/537556570.db2.gz WQMHKAMHGVDYST-UHFFFAOYSA-N -1 0 359.389 1.939 50 30 FDEARM C[C@@]1(C(=O)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CCCO1 ZINC000120669475 571000074 /nfs/dbraw/zinc/00/00/74/571000074.db2.gz JNXNTXPPJGHDQL-ZDUSSCGKSA-N -1 0 362.329 1.951 50 30 FDEARM