smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2F)cc1 ZINC000253617001 1021500346 /nfs/dbraw/zinc/50/03/46/1021500346.db2.gz RYRKMMCDTPQVOL-UHFFFAOYSA-N 0 0 312.373 3.564 40 30 DHEBRN CCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)c(C#N)c1 ZINC000225839421 201753814 /nfs/dbraw/zinc/75/38/14/201753814.db2.gz BQBOPXCLKWNGQQ-GOSISDBHSA-N 0 0 318.417 3.881 40 30 DHEBRN C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)OC(=O)CC[C@@H]12 ZINC000003831512 181047594 /nfs/dbraw/zinc/04/75/94/181047594.db2.gz BPEWUONYVDABNZ-HRAJDOBDSA-N 0 0 300.398 3.590 40 30 DHEBRN C=CCSc1nc2ccccc2c(=O)n1CCc1ccccc1 ZINC000004161582 181079655 /nfs/dbraw/zinc/07/96/55/181079655.db2.gz PBUSZCSVZUPQTF-UHFFFAOYSA-N 0 0 322.433 3.917 40 30 DHEBRN C#C[C@]1(O)CC[C@H]2[C@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]21C ZINC000004369800 181102998 /nfs/dbraw/zinc/10/29/98/181102998.db2.gz IMSSROKUHAOUJS-IFLJBQAJSA-N 0 0 310.437 3.916 40 30 DHEBRN COc1ccc2c(c1)S/C(=C\C(=O)c1ccccc1)C(=O)N2 ZINC000004494546 181115296 /nfs/dbraw/zinc/11/52/96/181115296.db2.gz CZKQJQNOXZKJID-YBEGLDIGSA-N 0 0 311.362 3.506 40 30 DHEBRN Cc1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)s1 ZINC000004754938 181148555 /nfs/dbraw/zinc/14/85/55/181148555.db2.gz OJKHSBGVOPFOMW-SXGWCWSVSA-N 0 0 314.439 3.794 40 30 DHEBRN C#CCOC(=O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 ZINC000073634089 191333093 /nfs/dbraw/zinc/33/30/93/191333093.db2.gz LIWNTUAJXADCMM-UHFFFAOYSA-N 0 0 311.724 3.938 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H]4CCC(=O)C=C4C[C@H](F)C[C@@H]3[C@@H]1CC[C@@H]2O ZINC000004946247 181177625 /nfs/dbraw/zinc/17/76/25/181177625.db2.gz NPXLWSYYGVAIQL-UBSPYCGRSA-N 0 0 306.421 3.827 40 30 DHEBRN CCOC(=O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000005195609 181215525 /nfs/dbraw/zinc/21/55/25/181215525.db2.gz ZFKQIZLAIOTOMB-JLHYYAGUSA-N 0 0 310.349 3.525 40 30 DHEBRN COc1ccc(OC)c(C=NNc2cccc3cccnc32)c1 ZINC000005526714 181253871 /nfs/dbraw/zinc/25/38/71/181253871.db2.gz KXPBHHCTPGSYFM-UDWIEESQSA-N 0 0 307.353 3.698 40 30 DHEBRN N#Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000005576871 181258962 /nfs/dbraw/zinc/25/89/62/181258962.db2.gz RKWZPNBOUPBNFZ-UHFFFAOYSA-N 0 0 302.127 3.540 40 30 DHEBRN O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1 ZINC000005584459 181260306 /nfs/dbraw/zinc/26/03/06/181260306.db2.gz QSAIOHCGJHIPDC-DYTRJAOYSA-N 0 0 302.333 3.691 40 30 DHEBRN C=C(C)[C@@H]1CC/C(C)=C\CC[C@@]2(C)O[C@H]2CC/C(CO)=C/[C@@H]1O ZINC000005566210 181258029 /nfs/dbraw/zinc/25/80/29/181258029.db2.gz FLJAFHRJXPAASR-OKUJVNDUSA-N 0 0 320.473 3.916 40 30 DHEBRN N#Cc1ccc(-c2ccccc2)nc1SC(=O)c1ccccn1 ZINC000005800220 181285318 /nfs/dbraw/zinc/28/53/18/181285318.db2.gz GQLZSWKEFFWKRL-UHFFFAOYSA-N 0 0 317.373 3.948 40 30 DHEBRN C[C@@H](C#N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000006425524 181339738 /nfs/dbraw/zinc/33/97/38/181339738.db2.gz CWCRFKFOZXOPKE-ZDUSSCGKSA-N 0 0 310.378 3.505 40 30 DHEBRN CCN1c2cc(C)c(/C=N/n3cnnc3)cc2[C@@H](C)CC1(C)C ZINC000223574966 201649639 /nfs/dbraw/zinc/64/96/39/201649639.db2.gz WWNVOEAAYPHHHG-MNUWJXFPSA-N 0 0 311.433 3.581 40 30 DHEBRN Cc1ccc2c(c1)C(=NNc1cccc(C(F)(F)F)c1)C(=O)N2 ZINC000223723625 201655334 /nfs/dbraw/zinc/65/53/34/201655334.db2.gz AQJHGZGKNNBUSY-UHFFFAOYSA-N 0 0 319.286 3.782 40 30 DHEBRN Cc1ccc(-c2nc(SCc3ccccc3C#N)n[nH]2)cc1 ZINC000007485555 181468782 /nfs/dbraw/zinc/46/87/82/181468782.db2.gz ZOAJYMQFCCTJSZ-UHFFFAOYSA-N 0 0 306.394 3.944 40 30 DHEBRN COc1ccccc1NN=C(C#N)c1nc2ccccc2s1 ZINC000016228467 182037776 /nfs/dbraw/zinc/03/77/76/182037776.db2.gz ZZNUYGHFZQNNQN-DEDYPNTBSA-N 0 0 308.366 3.645 40 30 DHEBRN N#CCCSc1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000016525678 182048468 /nfs/dbraw/zinc/04/84/68/182048468.db2.gz SMIYBTYOPNNTPH-UHFFFAOYSA-N 0 0 314.391 3.922 40 30 DHEBRN O=C1C=CC=CC1=CNc1ccccc1NC=C1C=CC=CC1=O ZINC000018177231 182096563 /nfs/dbraw/zinc/09/65/63/182096563.db2.gz MGJWLVOAKUZEGP-VMNXYWKNSA-N 0 0 316.360 3.668 40 30 in-vivo DHEBRN CCNC(=NC(=S)Nc1ccc(Cl)cc1)SCC ZINC000018182688 182097455 /nfs/dbraw/zinc/09/74/55/182097455.db2.gz IUTIBNGFVGXBHT-UHFFFAOYSA-N 0 0 301.868 3.755 40 30 DHEBRN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(O)c1 ZINC000020672582 182242366 /nfs/dbraw/zinc/24/23/66/182242366.db2.gz ZDCLIJBZIDFQAS-SFHVURJKSA-N 0 0 319.364 3.620 40 30 DHEBRN Oc1ccc(Br)cc1/C=N\c1ccc2c(c1)OCO2 ZINC000102047652 193856597 /nfs/dbraw/zinc/85/65/97/193856597.db2.gz FVGCOJWXUJZJRX-APSNUPSMSA-N 0 0 320.142 3.634 40 30 DHEBRN O/N=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000100983511 256567729 /nfs/dbraw/zinc/56/77/29/256567729.db2.gz AKFXJTCWXMMJJP-CXUHLZMHSA-N 0 0 306.159 3.836 40 30 DHEBRN COC(=O)c1ccc(C)c(/N=C/c2ccc(N3CCCC3)o2)c1 ZINC000059138693 257217172 /nfs/dbraw/zinc/21/71/72/257217172.db2.gz KRLDELCFGHMSNA-XDHOZWIPSA-N 0 0 312.369 3.725 40 30 DHEBRN C=CCN1C(=O)S/C(=C\c2cc(C)n(C3CC3)c2C)C1=O ZINC000409148415 257222053 /nfs/dbraw/zinc/22/20/53/257222053.db2.gz PRGJGOMUMRIMSD-ZROIWOOFSA-N 0 0 302.399 3.662 40 30 DHEBRN C#CCOc1ccc(/C=C2/c3ccccc3N(CC)C2=O)cc1 ZINC000409121488 257222350 /nfs/dbraw/zinc/22/23/50/257222350.db2.gz YAAMQANDKVYHJY-JXAWBTAJSA-N 0 0 303.361 3.606 40 30 DHEBRN C#CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1 ZINC000409101341 257222715 /nfs/dbraw/zinc/22/27/15/257222715.db2.gz SRLKEVOXDGMXSZ-ATVHPVEESA-N 0 0 307.374 3.784 40 30 DHEBRN Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc21 ZINC000408975854 257224538 /nfs/dbraw/zinc/22/45/38/257224538.db2.gz OHEJGZAELFQGAA-GIJQJNRQSA-N 0 0 324.340 3.555 40 30 DHEBRN CC1=NOC(=O)/C1=C/c1ccccc1OCc1ccc(F)cc1 ZINC000408988548 257224573 /nfs/dbraw/zinc/22/45/73/257224573.db2.gz RFMGLPMSJCYJIE-MHWRWJLKSA-N 0 0 311.312 3.721 40 30 DHEBRN C=CCN(CC=C)C(=O)Nc1cc2ncccc2c2cccnc12 ZINC000408974303 257224982 /nfs/dbraw/zinc/22/49/82/257224982.db2.gz DWUVPVGUHUTROX-UHFFFAOYSA-N 0 0 318.380 3.989 40 30 DHEBRN C#CCSc1nnc(COc2ccc(Cl)cc2Cl)o1 ZINC000408874652 257225814 /nfs/dbraw/zinc/22/58/14/257225814.db2.gz DPDXHJQZAOKOLP-UHFFFAOYSA-N 0 0 315.181 3.681 40 30 DHEBRN S=C(N/N=C\c1cccn1-c1ccccc1)Nc1ccccc1 ZINC000408854952 257226293 /nfs/dbraw/zinc/22/62/93/257226293.db2.gz BLLPFWOWSLZGLL-RGEXLXHISA-N 0 0 320.421 3.798 40 30 DHEBRN C=C1C(C(C)=O)[C@@H](c2ccccc2)NC(=S)N1c1ccccc1 ZINC000408731356 257227134 /nfs/dbraw/zinc/22/71/34/257227134.db2.gz LYVBBZZTYWPGKR-GOSISDBHSA-N 0 0 322.433 3.985 40 30 DHEBRN Cc1ccc(C2=C/C(=N/N(C)c3ccc(C)cc3)C(=O)O2)cc1 ZINC000408727764 257227401 /nfs/dbraw/zinc/22/74/01/257227401.db2.gz XLUSKFVOXJEPCB-JZJYNLBNSA-N 0 0 306.365 3.694 40 30 DHEBRN Fc1ccc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc1 ZINC000408735578 257227430 /nfs/dbraw/zinc/22/74/30/257227430.db2.gz SXUMMIROJIGOKW-SDPNRITHSA-N 0 0 304.193 3.967 40 30 DHEBRN C=CCN[C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734452 257227451 /nfs/dbraw/zinc/22/74/51/257227451.db2.gz RYFGUVWLAMASDO-INIZCTEOSA-N 0 0 300.789 3.795 40 30 DHEBRN CCCCCCCCCCNC(=O)C(=O)N[C@H]1CCCC[C@H]1C ZINC000408710302 257228074 /nfs/dbraw/zinc/22/80/74/257228074.db2.gz WPAJSKXNJJRTCS-SJORKVTESA-N 0 0 324.509 3.938 40 30 DHEBRN CCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1C ZINC000408706878 257228501 /nfs/dbraw/zinc/22/85/01/257228501.db2.gz GUCBXUUOYBLIPO-UHFFFAOYSA-N 0 0 308.397 3.549 40 30 DHEBRN CCn1c2ccccc2nc1NN=C(C)c1ccc(OC)cc1 ZINC000408692807 257228581 /nfs/dbraw/zinc/22/85/81/257228581.db2.gz VXFZEVYDLQXMRA-MOSHPQCFSA-N 0 0 308.385 3.901 40 30 DHEBRN O=[N+]([O-])c1cccc(CO/N=C/c2c(F)cccc2Cl)c1 ZINC000408593046 257229369 /nfs/dbraw/zinc/22/93/69/257229369.db2.gz OKMVUNYEASVCCW-CAOOACKPSA-N 0 0 308.696 3.938 40 30 DHEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(C)c(C)c1 ZINC000408583510 257229613 /nfs/dbraw/zinc/22/96/13/257229613.db2.gz VHBVDBWTLZVCGO-UHFFFAOYSA-N 0 0 324.380 3.835 40 30 DHEBRN CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(C)cc1 ZINC000408580594 257229770 /nfs/dbraw/zinc/22/97/70/257229770.db2.gz CWIAXGMSXUVFCJ-UHFFFAOYSA-N 0 0 310.353 3.526 40 30 DHEBRN C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1 ZINC000013374370 257215495 /nfs/dbraw/zinc/21/54/95/257215495.db2.gz OWAQHJLCKMIPKB-IDKBZEPQSA-N 0 0 314.381 3.835 40 30 endogenous,in-man DHEBRN Cc1nc(N=NCc2cccc(Br)c2)sc1C ZINC000032653956 431789038 /nfs/dbraw/zinc/78/90/38/431789038.db2.gz YJJNORSGBLZXAM-AUWJEWJLSA-N 0 0 310.220 3.968 40 30 DHEBRN COc1ccccc1CN/N=C/c1c(OC)ccc2ccccc21 ZINC000020762189 333385374 /nfs/dbraw/zinc/38/53/74/333385374.db2.gz GISPYXSDCPKMRF-HYARGMPZSA-N 0 0 320.392 3.981 40 30 DHEBRN F[C@@H](C(F)(F)F)C(F)(F)O[C@@H](F)[C@H](F)C(F)(F)F ZINC000299888815 334258616 /nfs/dbraw/zinc/25/86/16/334258616.db2.gz YTNPBFNSRQOMMM-MGGFGJSXSA-N 0 0 300.067 3.692 40 30 DHEBRN CC(C)(C)C1=CCN(C(=O)NCCc2ccc(O)cc2)CC1 ZINC000328801237 334758041 /nfs/dbraw/zinc/75/80/41/334758041.db2.gz AAGZTSYMRGYNFY-UHFFFAOYSA-N 0 0 302.418 3.527 40 30 DHEBRN O=C(OCc1ccccc1)N1C=CC(=O)C[C@H]1c1ccccc1 ZINC000038440474 340521745 /nfs/dbraw/zinc/52/17/45/340521745.db2.gz HTXHSSNSXZBPKU-SFHVURJKSA-N 0 0 307.349 3.853 40 30 DHEBRN C=CC[C@H](OC(=O)Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000001711295 519118469 /nfs/dbraw/zinc/11/84/69/519118469.db2.gz UAPOBXDQOKNTIO-INIZCTEOSA-N 0 0 310.349 3.818 40 30 DHEBRN CCCOc1ccc(Br)cc1/C=C1\C(=O)ON=C1C ZINC000033870636 520323256 /nfs/dbraw/zinc/32/32/56/520323256.db2.gz XASVKPZWUYLJII-WQLSENKSSA-N 0 0 324.174 3.554 40 30 DHEBRN Cc1cc(C)c(C#N)c(N[C@H]2CCO[C@H](c3ccccc3)C2)n1 ZINC000160604557 524216811 /nfs/dbraw/zinc/21/68/11/524216811.db2.gz IYXMUQIOYITLOO-WMZOPIPTSA-N 0 0 307.397 3.902 40 30 DHEBRN COc1ccc(/N=C\c2cc(Br)ccc2O)cc1 ZINC000100349650 563549738 /nfs/dbraw/zinc/54/97/38/563549738.db2.gz TYBHINZUFBWUMY-SXGWCWSVSA-N 0 0 306.159 3.914 40 30 DHEBRN CCCC[C@@](C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1 ZINC000225800215 563505196 /nfs/dbraw/zinc/50/51/96/563505196.db2.gz JBYSLTSUGMXQDR-GOSISDBHSA-N 0 0 318.417 3.881 40 30 DHEBRN CCOc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1 ZINC000001302404 563280802 /nfs/dbraw/zinc/28/08/02/563280802.db2.gz GMIGESWIGMCNJN-PDGQHHTCSA-N 0 0 324.409 3.889 40 30 DHEBRN O=C1CCCC2=C1C(c1cccc(F)c1)C1=C(CCCC1=O)N2 ZINC000001454873 563284265 /nfs/dbraw/zinc/28/42/65/563284265.db2.gz NRCWGPNSZUQHIV-UHFFFAOYSA-N 0 0 311.356 3.527 40 30 DHEBRN CCCCCCCNC1=C(OCC)C(=O)c2ccccc2C1=O ZINC000001673113 563290738 /nfs/dbraw/zinc/29/07/38/563290738.db2.gz RCPSONUNBJDATP-UHFFFAOYSA-N 0 0 315.413 3.874 40 30 DHEBRN CSc1ccccc1[C@H]1CCCCC[C@H]1OS(C)(=O)=O ZINC000001725386 563293957 /nfs/dbraw/zinc/29/39/57/563293957.db2.gz SLHLQQXICHBTRV-TZMCWYRMSA-N 0 0 314.472 3.801 40 30 DHEBRN CC(C)c1ccc([C@H](O)C2=CC(=O)c3ccccc3C2=O)cc1 ZINC000002044384 563298209 /nfs/dbraw/zinc/29/82/09/563298209.db2.gz WGRBEWLONGVCCA-IBGZPJMESA-N 0 0 306.361 3.849 40 30 DHEBRN CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1ccc(Cl)cc1 ZINC000036377173 563352285 /nfs/dbraw/zinc/35/22/85/563352285.db2.gz OWPRMEFFFJZSHK-CQSZACIVSA-N 0 0 320.845 3.502 40 30 DHEBRN CC/N=C1\S/C(=C/c2ccc(Cl)s2)C(=O)N1CC ZINC000009323321 563352941 /nfs/dbraw/zinc/35/29/41/563352941.db2.gz BKQZWGXKUAKOCT-YYKRUEADSA-N 0 0 300.836 3.714 40 30 DHEBRN CC(C)c1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1 ZINC000012382961 563368106 /nfs/dbraw/zinc/36/81/06/563368106.db2.gz CZDOZBKVEURNLN-JWGURIENSA-N 0 0 321.468 3.962 40 30 DHEBRN O=C1C=Cc2ccccc2C1=NNc1c(O)ccc2ccccc21 ZINC000013864582 563478134 /nfs/dbraw/zinc/47/81/34/563478134.db2.gz SNCSZHHJWZNWEQ-LSDHQDQOSA-N 0 0 314.344 3.958 40 30 DHEBRN N#Cc1c(Cl)nc2c(c1-c1ccc(Cl)cc1)COCC2 ZINC000096511096 563486248 /nfs/dbraw/zinc/48/62/48/563486248.db2.gz AQXRMNDTJFQFLI-UHFFFAOYSA-N 0 0 305.164 4.000 40 30 DHEBRN F[C@H]([C@H](F)OC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)F ZINC000103630283 563561099 /nfs/dbraw/zinc/56/10/99/563561099.db2.gz YTNPBFNSRQOMMM-ADNNCPOWSA-N 0 0 300.067 3.692 40 30 DHEBRN F[C@H](OC(F)(F)[C@H](F)C(F)(F)F)[C@H](F)C(F)(F)F ZINC000103630278 563561186 /nfs/dbraw/zinc/56/11/86/563561186.db2.gz YTNPBFNSRQOMMM-ZVHKOUPVSA-N 0 0 300.067 3.692 40 30 DHEBRN CC[C@@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104098398 563562541 /nfs/dbraw/zinc/56/25/41/563562541.db2.gz GAJKYALZJYWNTK-ZYUPPKHXSA-N 0 0 306.322 3.871 40 30 DHEBRN Cc1sc(NC(=O)COc2ccc(C)cc2)c(C#N)c1C ZINC000014258571 563565452 /nfs/dbraw/zinc/56/54/52/563565452.db2.gz ZHZZHXOVULEENU-UHFFFAOYSA-N 0 0 300.383 3.563 40 30 DHEBRN CC(C)n1nc(OCc2cccc3ccccc32)c(C#N)c1N ZINC000225831746 563580631 /nfs/dbraw/zinc/58/06/31/563580631.db2.gz BGOMLMSNXYXHIB-UHFFFAOYSA-N 0 0 306.369 3.650 40 30 DHEBRN N#Cc1cccc(N/C=C(\O)c2cc3ccccc3oc2=O)c1 ZINC000101174671 563596507 /nfs/dbraw/zinc/59/65/07/563596507.db2.gz DBAFLBQZUOGGDA-WJDWOHSUSA-N 0 0 304.305 3.633 40 30 DHEBRN C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1cccs1 ZINC000225121523 563603411 /nfs/dbraw/zinc/60/34/11/563603411.db2.gz KXXQOLOAPQXAOK-UHFFFAOYSA-N 0 0 307.440 3.746 40 30 DHEBRN Cc1cccc(Cc2c(N)cc(C#N)n2Cc2ccccc2)c1 ZINC000225853967 563603593 /nfs/dbraw/zinc/60/35/93/563603593.db2.gz QBGQJOSPSAXXKE-UHFFFAOYSA-N 0 0 301.393 3.890 40 30 DHEBRN CCc1ccc(/N=C2/S/C(=C/c3ccncc3)C(=O)N2C)cc1 ZINC000100297831 563629213 /nfs/dbraw/zinc/62/92/13/563629213.db2.gz YFUMNIDYRFWCJZ-UIJPVKIYSA-N 0 0 323.421 3.878 40 30 DHEBRN CCn1cc(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000014134281 563665321 /nfs/dbraw/zinc/66/53/21/563665321.db2.gz MGRXVDMQYOSGQR-YBFXNURJSA-N 0 0 303.369 3.984 40 30 DHEBRN CCCCc1nc(SCc2cccc(F)c2)nc(N)c1C#N ZINC000225892902 563667610 /nfs/dbraw/zinc/66/76/10/563667610.db2.gz HHCALDLTIAOGFE-UHFFFAOYSA-N 0 0 316.405 3.704 40 30 DHEBRN C=CCOc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000014831580 563673267 /nfs/dbraw/zinc/67/32/67/563673267.db2.gz GXPJMIBNJRIXOS-IZZDOVSWSA-N 0 0 324.336 3.812 40 30 DHEBRN Cc1cccc(NN=C2C=C(c3ccc(C)cc3C)OC2=O)c1 ZINC000015219693 563673994 /nfs/dbraw/zinc/67/39/94/563673994.db2.gz PIYUNCLLTJJIDJ-FXBPSFAMSA-N 0 0 306.365 3.978 40 30 DHEBRN C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118915067 563689744 /nfs/dbraw/zinc/68/97/44/563689744.db2.gz FOCZFVYLRBKYGM-FJWDNACWSA-N 0 0 316.485 3.754 40 30 DHEBRN N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCC2 ZINC000000809502 563717085 /nfs/dbraw/zinc/71/70/85/563717085.db2.gz BIMVWMRPKSYLIR-UHFFFAOYSA-N 0 0 301.802 3.783 40 30 DHEBRN 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3.514 40 30 DHEBRN CN(C)c1ccc2cc(-c3ccccc3)c(=O)n(CCC#N)c2c1 ZINC000255189956 568417091 /nfs/dbraw/zinc/41/70/91/568417091.db2.gz TZZUDHKWQQKOND-UHFFFAOYSA-N 0 0 317.392 3.648 40 30 DHEBRN N#Cc1c(-c2ccc(Cl)cc2)cn2c1[nH]c(=O)c1ccccc12 ZINC000001609250 568418216 /nfs/dbraw/zinc/41/82/16/568418216.db2.gz QUIGOSFEQNFUSW-UHFFFAOYSA-N 0 0 319.751 3.973 40 30 DHEBRN CCCCCC/C=C\[C@H]1NC[NH2+][C@@H]1C/C=C\CCCC(=O)[O-] ZINC000299888295 1013335943 /nfs/dbraw/zinc/33/59/43/1013335943.db2.gz DJOTZPMKYMGSJA-PSJZTAEYSA-N 0 0 308.466 3.602 40 30 DHEBRN C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CCC(C)=CCC[C@@]1(C)O[C@@H]1C2=O ZINC000585660730 1032507214 /nfs/dbraw/zinc/50/72/14/1032507214.db2.gz VHPDNWQKZMURPV-ARSBKQPYSA-N 0 0 316.441 3.733 40 30 biogenic,in-vitro DHEBRN CCCCCCCCCNC(=O)C(=O)Nc1cccc(F)c1 ZINC000105424621 1021282417 /nfs/dbraw/zinc/28/24/17/1021282417.db2.gz UQIAFIOVQDRNKI-UHFFFAOYSA-N 0 0 308.397 3.631 40 30 DHEBRN C#C[C@]1(O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1 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S=C1N=NC(c2ccccc2)N1N=Cc1ccccc1Cl ZINC000004680362 181136149 /nfs/dbraw/zinc/13/61/49/181136149.db2.gz VXXVXKRZFRXARN-YVLHZVERSA-N 0 0 314.801 3.769 40 30 DHEBRN C#C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000004721769 181142189 /nfs/dbraw/zinc/14/21/89/181142189.db2.gz FOCZFVYLRBKYGM-QKSWPAOXSA-N 0 0 316.485 3.754 40 30 in-vitro DHEBRN C=CCSc1nsc(NC(=O)Nc2ccc(C)cc2)n1 ZINC000004898401 181170151 /nfs/dbraw/zinc/17/01/51/181170151.db2.gz ODGNEVFHSCUUHF-UHFFFAOYSA-N 0 0 306.416 3.769 40 30 DHEBRN C=CCOC(=O)c1ccc(-c2ccc(OCC)c([N+](=O)[O-])c2)o1 ZINC000073640216 191334945 /nfs/dbraw/zinc/33/49/45/191334945.db2.gz AIQFOZPOXCKCIP-UHFFFAOYSA-N 0 0 317.297 3.596 40 30 DHEBRN COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1 ZINC000005376290 181235867 /nfs/dbraw/zinc/23/58/67/181235867.db2.gz LUHMIEAQNFQYAB-WJDWOHSUSA-N 0 0 324.405 3.895 40 30 DHEBRN CC(/C=C/c1ccc(Cl)cc1)=N\NC(=S)NCC(C)C ZINC000005734627 181278826 /nfs/dbraw/zinc/27/88/26/181278826.db2.gz JDLIFNREONCVFA-ZLFBLCKNSA-N 0 0 309.866 3.849 40 30 DHEBRN C#CCN1C(=O)S/C(=C\c2ccc(O[C@@H](C)CC)cc2)C1=O ZINC000005875957 181292560 /nfs/dbraw/zinc/29/25/60/181292560.db2.gz QBLROBCFWCXFSN-CMHHUMAZSA-N 0 0 315.394 3.533 40 30 DHEBRN C=CCSc1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000006838356 181398017 /nfs/dbraw/zinc/39/80/17/181398017.db2.gz NHEOSJTVYVNJQB-UHFFFAOYSA-N 0 0 311.819 3.722 40 30 DHEBRN N#CCc1ccc(NC(=O)COc2cccc3c2CCCC3)cc1 ZINC000223601374 201650370 /nfs/dbraw/zinc/65/03/70/201650370.db2.gz UEXWFERPPHAUEW-UHFFFAOYSA-N 0 0 320.392 3.649 40 30 DHEBRN C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 ZINC000224662283 201678176 /nfs/dbraw/zinc/67/81/76/201678176.db2.gz VISQAOMWVFIFNY-UHFFFAOYSA-N 0 0 301.411 3.685 40 30 DHEBRN N#Cc1cc2c(nc1SCc1ccc(F)cc1)CCCC2=O ZINC000016401871 182043629 /nfs/dbraw/zinc/04/36/29/182043629.db2.gz ZIFHAUXJMPTTNQ-UHFFFAOYSA-N 0 0 312.369 3.904 40 30 DHEBRN C=C(C)[C@@H]1CC=C(C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000016932914 182065176 /nfs/dbraw/zinc/06/51/76/182065176.db2.gz LQTCWPVRCJSHCG-ZDBRSUKYSA-N 0 0 318.442 3.562 40 30 DHEBRN CC1(C)CO/C(=C\C(=O)c2ccccc2)N1C(=O)c1ccccc1 ZINC000016952214 182066051 /nfs/dbraw/zinc/06/60/51/182066051.db2.gz RPHLVUIWRJTMDT-AQTBWJFISA-N 0 0 321.376 3.662 40 30 DHEBRN C[C@H]1CC(C)(C)CC1N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017023315 182068345 /nfs/dbraw/zinc/06/83/45/182068345.db2.gz LIJFUSKEEGGPNZ-DRITVVFMSA-N 0 0 306.322 3.727 40 30 DHEBRN c1csc(N=C2NC(=Nc3nccs3)c3ccccc32)n1 ZINC000017108238 182075079 /nfs/dbraw/zinc/07/50/79/182075079.db2.gz FUNWDQIFDOCGNZ-UHFFFAOYSA-N 0 0 311.395 3.550 40 30 DHEBRN CC1=Cc2nc3ccccc3n2C(=O)C1=NNc1ccccc1 ZINC000018101475 182093328 /nfs/dbraw/zinc/09/33/28/182093328.db2.gz HHWZUURQVQDYFF-FXBPSFAMSA-N 0 0 302.337 3.562 40 30 DHEBRN C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1cccs1 ZINC000019594626 182132765 /nfs/dbraw/zinc/13/27/65/182132765.db2.gz UNWFUVIVVBSTOX-KNTRCKAVSA-N 0 0 313.470 3.598 40 30 DHEBRN CC1=C(C)C(=NC(=O)c2ccc(Br)cc2)C=CC1=O ZINC000101028047 193807747 /nfs/dbraw/zinc/80/77/47/193807747.db2.gz OHRBQBXMNPXRAU-LGMDPLHJSA-N 0 0 318.170 3.506 40 30 DHEBRN N#Cc1cn(C(=O)COc2ccccc2Cl)c2ccccc12 ZINC000049922647 183763265 /nfs/dbraw/zinc/76/32/65/183763265.db2.gz YAKWSEMCDVPPTR-UHFFFAOYSA-N 0 0 310.740 3.886 40 30 DHEBRN N#CC1(C#N)[C@@H]2C=C(c3ccccc3)C=CC[C@@H](C2)C1(C#N)C#N ZINC000104283961 256578988 /nfs/dbraw/zinc/57/89/88/256578988.db2.gz PPWPBWSFYGTYEK-ZWKOTPCHSA-N 0 0 310.360 3.733 40 30 DHEBRN CC(C)(C)OC(=O)N1CCC[C@@H]([C@@]2(c3ccccc3)CO2)C1 ZINC000072208093 257128136 /nfs/dbraw/zinc/12/81/36/257128136.db2.gz BYCKNLMHJBVMOT-QAPCUYQASA-N 0 0 303.402 3.559 40 30 DHEBRN C#CCOc1ccc(CNc2ccc(OC)cc2)cc1OCC ZINC000409114298 257222322 /nfs/dbraw/zinc/22/23/22/257222322.db2.gz GPAKKVPGOUBTGQ-UHFFFAOYSA-N 0 0 311.381 3.718 40 30 DHEBRN N#CCOc1ccc(/C=C2\Sc3ccccc3NC2=O)cc1 ZINC000409108794 257222670 /nfs/dbraw/zinc/22/26/70/257222670.db2.gz VYYJROCKFLHFKV-WJDWOHSUSA-N 0 0 308.362 3.674 40 30 DHEBRN CCn1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C ZINC000409067278 257223306 /nfs/dbraw/zinc/22/33/06/257223306.db2.gz QACNBMNNKXYCHC-XSFVSMFZSA-N 0 0 311.429 3.712 40 30 DHEBRN C=CCc1cc(/C=N/O)cc(OC)c1OCc1cccc(F)c1 ZINC000409073054 257223725 /nfs/dbraw/zinc/22/37/25/257223725.db2.gz OOBLFTMSBZUKFA-RGVLZGJSSA-N 0 0 315.344 3.950 40 30 DHEBRN CN(C)c1ccc(CC=CN=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408914359 257226034 /nfs/dbraw/zinc/22/60/34/257226034.db2.gz XRJOTVJDCNARMM-NXPZCULJSA-N 0 0 310.357 3.772 40 30 DHEBRN CN(C)c1ccc(-n2cccc2C=NNc2ccccc2)cc1 ZINC000408844930 257226234 /nfs/dbraw/zinc/22/62/34/257226234.db2.gz DMDXBGHBGDQXNZ-HMMYKYKNSA-N 0 0 304.397 3.989 40 30 DHEBRN COc1ccc([N+](=O)[O-])cc1/N=C\c1ccc(N2CCCC2)o1 ZINC000408854058 257226385 /nfs/dbraw/zinc/22/63/85/257226385.db2.gz WQATYRBRDDRRFQ-BOPFTXTBSA-N 0 0 315.329 3.547 40 30 DHEBRN CCc1ccc(C2=CC(=NNc3ccccc3C)C(=O)O2)cc1 ZINC000408726816 257227458 /nfs/dbraw/zinc/22/74/58/257227458.db2.gz VLOZETOSOHHBRC-FXBPSFAMSA-N 0 0 306.365 3.923 40 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DHEBRN C#CCOC(=O)c1cc2nc(-c3ccccc3)[nH]c2c(Cl)c1 ZINC000216920847 563858819 /nfs/dbraw/zinc/85/88/19/563858819.db2.gz LNGUOZZMURWIIN-UHFFFAOYSA-N 0 0 310.740 3.673 40 30 DHEBRN CC[C@H](C)Sc1nc(N)c(C#N)c(Cc2ccc(F)cc2)n1 ZINC000223678645 563863631 /nfs/dbraw/zinc/86/36/31/563863631.db2.gz SORVVIKVYDIIEW-JTQLQIEISA-N 0 0 316.405 3.551 40 30 DHEBRN N#Cc1ccccc1NC(=O)CNc1cccc2ccccc21 ZINC000015086264 563922833 /nfs/dbraw/zinc/92/28/33/563922833.db2.gz GPPUPRKHNOAPFJ-UHFFFAOYSA-N 0 0 301.349 3.762 40 30 DHEBRN C=C1CC[C@H](O)C(=C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O ZINC000253372764 563925011 /nfs/dbraw/zinc/92/50/11/563925011.db2.gz GOGZROZDRLVTLW-BFMVXSJESA-N 0 0 322.489 3.588 40 30 biogenic,in-vitro DHEBRN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(C#N)cn1 ZINC000095917966 563931995 /nfs/dbraw/zinc/93/19/95/563931995.db2.gz NRNUFXYWTMKOAL-UHFFFAOYSA-N 0 0 319.361 3.630 40 30 DHEBRN CCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)cc1C#N ZINC000225819085 563938924 /nfs/dbraw/zinc/93/89/24/563938924.db2.gz 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C=CCOC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000073640227 191335333 /nfs/dbraw/zinc/33/53/33/191335333.db2.gz CIAOOCHVMNOUTN-UHFFFAOYSA-N 0 0 307.689 3.851 40 30 DHEBRN CCOc1ccc(/C=N\N=C\c2ccccc2O)cc1OCC ZINC000005030455 181193220 /nfs/dbraw/zinc/19/32/20/181193220.db2.gz XYWFMEIEUARVMW-ZEDXCMECSA-N 0 0 312.369 3.643 40 30 DHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccc(Cl)cc1 ZINC000005247879 181221315 /nfs/dbraw/zinc/22/13/15/181221315.db2.gz TXUWIICHXQCPRC-XDJHFCHBSA-N 0 0 317.772 3.964 40 30 DHEBRN O=C(/C(=N/N=C/c1ccco1)c1ccccc1)c1ccccc1 ZINC000005294572 181226945 /nfs/dbraw/zinc/22/69/45/181226945.db2.gz NYOWKQUVBGVHNZ-CMSFVGQCSA-N 0 0 302.333 3.986 40 30 DHEBRN O=C(C=CNc1ccc(Br)cc1)c1ccc(O)cc1 ZINC000005338079 181231070 /nfs/dbraw/zinc/23/10/70/181231070.db2.gz UTXUNAYZKOXCRQ-MDZDMXLPSA-N 0 0 318.170 3.963 40 30 DHEBRN Oc1ccccc1CN=Nc1c(F)c(F)c(F)c(F)c1F ZINC000005344621 181232384 /nfs/dbraw/zinc/23/23/84/181232384.db2.gz MEDIXZXVKSJKBU-PTXOJBNSSA-N 0 0 302.202 3.534 40 30 DHEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000005428122 181242216 /nfs/dbraw/zinc/24/22/16/181242216.db2.gz WPANYJAQMIGUIT-OVCLIPMQSA-N 0 0 320.692 3.602 40 30 DHEBRN CCN1C(=O)/C(=C\c2cccs2)S/C1=N/c1cc(C)on1 ZINC000005927355 181296977 /nfs/dbraw/zinc/29/69/77/181296977.db2.gz FCLWYVFOJQXSHO-IIXCLMFLSA-N 0 0 319.411 3.668 40 30 DHEBRN Cc1sc(NC(=O)Cn2ccc3ccccc32)c(C#N)c1C ZINC000006545650 181352577 /nfs/dbraw/zinc/35/25/77/181352577.db2.gz GQAFGUDFSGPLLW-UHFFFAOYSA-N 0 0 309.394 3.830 40 30 DHEBRN CS/C(=N\C#N)SCCOc1ccc(Cl)c(C)c1 ZINC000015443971 182002415 /nfs/dbraw/zinc/00/24/15/182002415.db2.gz BYLAIZWQFSSZMR-NTCAYCPXSA-N 0 0 300.836 3.961 40 30 DHEBRN O=C(Cc1nc2ccc(Cl)cc2[nH]c1=O)c1ccc(F)cc1 ZINC000016400603 182044280 /nfs/dbraw/zinc/04/42/80/182044280.db2.gz KIGXQYHGWUZFSD-ZSOIEALJSA-N 0 0 316.719 3.610 40 30 DHEBRN C=C1C(=NC(=O)c2ccccc2)C(=C)C(Cl)C(=O)C1Cl ZINC000016807764 182061282 /nfs/dbraw/zinc/06/12/82/182061282.db2.gz FLQFLIGWNBCQGG-UHFFFAOYSA-N 0 0 308.164 3.876 40 30 DHEBRN Brc1cc2c(cc1/C=N/C1CCCCC1)OCO2 ZINC000017105280 182074783 /nfs/dbraw/zinc/07/47/83/182074783.db2.gz VTBLKTTZELEKGH-LZYBPNLTSA-N 0 0 310.191 3.929 40 30 DHEBRN COc1ccc2[nH]c(=NN=Cc3cccc(C)n3)cc(C)c2c1 ZINC000017127150 182076326 /nfs/dbraw/zinc/07/63/26/182076326.db2.gz SZZMKTANJGJWTJ-ODLFYWEKSA-N 0 0 306.369 3.701 40 30 DHEBRN Cc1ccc(N=CC2=CC(=[NH+][N-]c3nonc3N)C=CC2=O)cc1 ZINC000017996060 182088822 /nfs/dbraw/zinc/08/88/22/182088822.db2.gz ICTZVTHAZQSWAK-JZZNZFIWSA-N 0 0 322.328 3.832 40 30 DHEBRN Cc1cc(C)nc(N=NC2CCSc3ccc(F)cc32)n1 ZINC000033040400 182690115 /nfs/dbraw/zinc/69/01/15/182690115.db2.gz PKSGUSSZBFEDTL-UYRXBGFRSA-N 0 0 302.378 3.545 40 30 DHEBRN C=C(C)[C@H]1Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1 ZINC000049601466 183747363 /nfs/dbraw/zinc/74/73/63/183747363.db2.gz LBZMXGLPRHGPRE-BFUOFWGJSA-N 0 0 324.376 3.696 40 30 biogenic,in-vitro DHEBRN C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H](O)C(=C)CC[C@H]1O ZINC000049601401 183747521 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COCc1cc(C)nc(SCc2ccc(C#N)cc2)c1C#N ZINC000409182216 257221508 /nfs/dbraw/zinc/22/15/08/257221508.db2.gz JGSCGPXPRVKPLE-UHFFFAOYSA-N 0 0 309.394 3.572 40 30 DHEBRN Oc1ccc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409105143 257222899 /nfs/dbraw/zinc/22/28/99/257222899.db2.gz GQSDFDOKFAQRNP-KPSZGOFPSA-N 0 0 315.682 3.905 40 30 DHEBRN COc1ccc(/N=C\c2ccc(N3CCOCC3)cc2C)cc1 ZINC000409072878 257223604 /nfs/dbraw/zinc/22/36/04/257223604.db2.gz FCAWLUSHQUJQSM-ZHZULCJRSA-N 0 0 310.397 3.591 40 30 DHEBRN C#CCN1C(=O)S/C(=C\c2c(OC)ccc3ccccc32)C1=O ZINC000409047739 257223993 /nfs/dbraw/zinc/22/39/93/257223993.db2.gz PHHPUKRLEDNBRU-WJDWOHSUSA-N 0 0 323.373 3.518 40 30 DHEBRN Fc1cccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000409042828 257224087 /nfs/dbraw/zinc/22/40/87/257224087.db2.gz CYKRFJAHZUQZTP-IPKBDRFQSA-N 0 0 306.156 3.540 40 30 DHEBRN Fc1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409036233 257224117 /nfs/dbraw/zinc/22/41/17/257224117.db2.gz AYDTWVNCBRLVFZ-IPKBDRFQSA-N 0 0 306.156 3.540 40 30 DHEBRN 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CC(C)CNC(=S)N/N=C\C=C/c1ccc(C(C)C)cc1 ZINC000017314192 182082937 /nfs/dbraw/zinc/08/29/37/182082937.db2.gz OKAWYZIGZBDSGT-WXSYBCISSA-N 0 0 303.475 3.929 40 30 DHEBRN COc1cc(/N=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC ZINC000019894217 182161580 /nfs/dbraw/zinc/16/15/80/182161580.db2.gz WGTUZMPHGBOOFR-RGVLZGJSSA-N 0 0 310.353 3.944 40 30 DHEBRN C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2)cc1OCC ZINC000020244045 182199727 /nfs/dbraw/zinc/19/97/27/182199727.db2.gz QXBZECMBUHXOTN-SFHVURJKSA-N 0 0 324.380 3.504 40 30 DHEBRN Cn1c2ccccc2s/c1=N/N=C/c1c[nH]c2ccccc12 ZINC000100265946 193798055 /nfs/dbraw/zinc/79/80/55/193798055.db2.gz VHAINAIUXAZXJM-HPCQEULDSA-N 0 0 306.394 3.656 40 30 DHEBRN N#Cc1c(N)n(-c2ccc(Cl)cc2)nc1-c1ccccc1F ZINC000039954999 183024214 /nfs/dbraw/zinc/02/42/14/183024214.db2.gz GEHNGCLCDJXGEF-UHFFFAOYSA-N 0 0 312.735 3.786 40 30 DHEBRN N#Cc1c(N)n(-c2cccc(Cl)c2)nc1-c1cccc(F)c1 ZINC000039955048 183024634 /nfs/dbraw/zinc/02/46/34/183024634.db2.gz HVYPCUDIMIHNNP-UHFFFAOYSA-N 0 0 312.735 3.786 40 30 DHEBRN Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2ccccc2n1 ZINC000041127736 183169705 /nfs/dbraw/zinc/16/97/05/183169705.db2.gz VCCQGRNAHPREDN-VXLYETTFSA-N 0 0 305.337 3.718 40 30 DHEBRN C=C1CC[C@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)C[C@@H](O)C(=C)CC[C@H]1O ZINC000049601397 183747519 /nfs/dbraw/zinc/74/75/19/183747519.db2.gz GOGZROZDRLVTLW-IPLXSBJHSA-N 0 0 322.489 3.588 40 30 biogenic,in-vitro DHEBRN Cc1ccc(Cc2nn(Cc3ccc(C)cc3)c(N)c2C#N)cc1 ZINC000225845937 256597427 /nfs/dbraw/zinc/59/74/27/256597427.db2.gz JUIMSHNALNCWLL-UHFFFAOYSA-N 0 0 316.408 3.593 40 30 DHEBRN C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OCC)c1OCC ZINC000409091203 257223698 /nfs/dbraw/zinc/22/36/98/257223698.db2.gz RKCTUOZHTXZPPP-GDNBJRDFSA-N 0 0 315.369 3.529 40 30 DHEBRN O=[N+]([O-])c1cccc(/N=C\c2cccn2-c2ccc(O)cc2)c1 ZINC000409022508 257224242 /nfs/dbraw/zinc/22/42/42/257224242.db2.gz GMRGDHURMOKVQB-PDGQHHTCSA-N 0 0 307.309 3.842 40 30 DHEBRN C=CCOc1ccccc1/C=C1\N=C(c2cccc(C)c2)OC1=O ZINC000408975685 257224574 /nfs/dbraw/zinc/22/45/74/257224574.db2.gz LLYBQBSKHQWEEX-LGMDPLHJSA-N 0 0 319.360 3.904 40 30 DHEBRN COC(=O)COc1ccc(/C=N\c2ccc(C)c(Cl)c2)cc1 ZINC000408804288 257226586 /nfs/dbraw/zinc/22/65/86/257226586.db2.gz XBQYITKUDIMDGR-GRSHGNNSSA-N 0 0 317.772 3.951 40 30 DHEBRN C=CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1CC=C ZINC000408814956 257226947 /nfs/dbraw/zinc/22/69/47/257226947.db2.gz QUXWQXSVGIPYKJ-PTNGSMBKSA-N 0 0 315.394 3.646 40 30 DHEBRN Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccncc3)S2)c1 ZINC000408812981 257226976 /nfs/dbraw/zinc/22/69/76/257226976.db2.gz CMNPREJCELTEMW-GDNBJRDFSA-N 0 0 309.394 3.590 40 30 DHEBRN COc1ccc(NC(=CC(=O)C(F)(F)F)c2ccncc2)cc1 ZINC000408739661 257227438 /nfs/dbraw/zinc/22/74/38/257227438.db2.gz YNEAGJIBYNLGIW-UVTDQMKNSA-N 0 0 322.286 3.675 40 30 DHEBRN C=CCc1cc(C(=O)Nc2c(F)cccc2F)ccc1OC ZINC000408705389 257228440 /nfs/dbraw/zinc/22/84/40/257228440.db2.gz DPZFNAYBNREKDN-UHFFFAOYSA-N 0 0 303.308 3.954 40 30 DHEBRN CCCCCCCCCNC(=O)C(=O)Nc1cc(F)ccc1C ZINC000408707259 257228547 /nfs/dbraw/zinc/22/85/47/257228547.db2.gz LWGBLZYTRSKVRY-UHFFFAOYSA-N 0 0 322.424 3.939 40 30 DHEBRN CCOc1ccc(C(C)=NNc2nc3ccccc3n2C)cc1 ZINC000408666432 257228550 /nfs/dbraw/zinc/22/85/50/257228550.db2.gz USQZPZPRGGTJMB-MOSHPQCFSA-N 0 0 308.385 3.808 40 30 DHEBRN COc1ccc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)cc1 ZINC000408657027 257228595 /nfs/dbraw/zinc/22/85/95/257228595.db2.gz MSZYCRCWGIUULZ-QPJJXVBHSA-N 0 0 316.740 3.973 40 30 DHEBRN CCn1c(C)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1C ZINC000408589193 257229339 /nfs/dbraw/zinc/22/93/39/257229339.db2.gz DGLMZQVEODNCKC-LICLKQGHSA-N 0 0 301.346 3.584 40 30 DHEBRN C=CCOc1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000408575638 257229594 /nfs/dbraw/zinc/22/95/94/257229594.db2.gz OKKRACZSNQJDFP-UHFFFAOYSA-N 0 0 313.353 3.521 40 30 DHEBRN C=CCOc1ccccc1/C=C1/SC(=S)N(CC=C)C1=O ZINC000408533365 257230433 /nfs/dbraw/zinc/23/04/33/257230433.db2.gz QLDMHOFHZDFALB-SDNWHVSQSA-N 0 0 317.435 3.639 40 30 DHEBRN COc1ccc(CN/N=C(\C)c2ccc(C)c(C)c2)cc1OC ZINC000216055898 333387581 /nfs/dbraw/zinc/38/75/81/333387581.db2.gz BEHROVGNLWHBRG-RCCKNPSSSA-N 0 0 312.413 3.834 40 30 DHEBRN CC(=O)O[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CCC[C@]3(C)CC[C@H]12 ZINC000263596980 333945804 /nfs/dbraw/zinc/94/58/04/333945804.db2.gz GFPFWODQGPZXMQ-USYVTKNRSA-N 0 0 314.425 3.980 40 30 DHEBRN C[C@@]12CC[C@@H]3[C@H](CCC4C(=O)C(=O)CC[C@]43C)[C@H]1CC[C@H]2O ZINC000584577495 337367336 /nfs/dbraw/zinc/36/73/36/337367336.db2.gz BQOIJSIMMIDHMO-NTFVUAGKSA-N 0 0 304.430 3.765 40 30 DHEBRN N#CCSc1ccc2c(c1)CCC(=O)N2CC1CCCC1 ZINC000218811533 340498701 /nfs/dbraw/zinc/49/87/01/340498701.db2.gz SOHWNUJKJKSIFN-UHFFFAOYSA-N 0 0 300.427 3.772 40 30 DHEBRN CC(=O)ON(/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1 ZINC000033368420 519756695 /nfs/dbraw/zinc/75/66/95/519756695.db2.gz SNNHCVCVYFIPQZ-ODZJZLKASA-N 0 0 313.397 3.880 40 30 DHEBRN Fc1cccc(CN=Nc2nc3ccccc3nc2Cl)c1 ZINC000032647110 526381046 /nfs/dbraw/zinc/38/10/46/526381046.db2.gz AVCMXAFGNOUZOJ-GIJQJNRQSA-N 0 0 300.724 3.868 40 30 DHEBRN O=C(/C=C\c1ccccc1)C[C@H](c1ccccc1)N1CCOCC1 ZINC000031623891 527657769 /nfs/dbraw/zinc/65/77/69/527657769.db2.gz YFPFQFKTAUHLTR-AXUYNXDZSA-N 0 0 321.420 3.733 40 30 DHEBRN Cc1cc(Cl)ccc1NN=C1C(=O)Nc2ccc(F)cc21 ZINC000223755279 563735829 /nfs/dbraw/zinc/73/58/29/563735829.db2.gz GWJVAPQJRTYQHI-UHFFFAOYSA-N 0 0 303.724 3.556 40 30 DHEBRN COc1ccc(C(=O)C(C(C)=O)=C2SCCCCS2)cc1 ZINC000000047387 563211825 /nfs/dbraw/zinc/21/18/25/563211825.db2.gz MJZPFWYAIPNINH-UHFFFAOYSA-N 0 0 322.451 3.939 40 30 DHEBRN COc1ccc2[nH]c(=NN=C(C)c3ccccn3)cc(C)c2c1 ZINC000005552743 563330573 /nfs/dbraw/zinc/33/05/73/563330573.db2.gz JMBDCADTMYGNQO-BKUYFWCQSA-N 0 0 306.369 3.783 40 30 DHEBRN CC(C)c1nc(N=NC=CCc2ccccc2)cc(N(C)C)n1 ZINC000005849546 563331012 /nfs/dbraw/zinc/33/10/12/563331012.db2.gz NPXGETSJYDYDQH-GGNBMFIYSA-N 0 0 309.417 3.777 40 30 DHEBRN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O)cc3)S2)c(C)c1 ZINC000008410584 563347018 /nfs/dbraw/zinc/34/70/18/563347018.db2.gz HIXYOIFOCFRPCL-YBEGLDIGSA-N 0 0 324.405 3.901 40 30 DHEBRN CC(C)C(Br)C=C1C(=O)C(=O)c2ccccc2C1=O ZINC000008627341 563348738 /nfs/dbraw/zinc/34/87/38/563348738.db2.gz BPTQNRTVICAEMM-GHXNOFRVSA-N 0 0 321.170 3.813 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@@H]2O ZINC000013650625 563424571 /nfs/dbraw/zinc/42/45/71/563424571.db2.gz WTVJTKJVHNWXNR-FPNLOETNSA-N 0 0 306.421 3.827 40 30 DHEBRN Cc1cccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000031673144 563440331 /nfs/dbraw/zinc/44/03/31/563440331.db2.gz IUEJQLHPXGRBSL-SXGWCWSVSA-N 0 0 314.301 3.566 40 30 DHEBRN N#CC(CCCN1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000031912213 563441423 /nfs/dbraw/zinc/44/14/23/563441423.db2.gz WIOUEWADHZCWCL-UHFFFAOYSA-N 0 0 320.436 3.609 40 30 DHEBRN C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000196481467 563464689 /nfs/dbraw/zinc/46/46/89/563464689.db2.gz LAWURLYKURNKIM-UHFFFAOYSA-N 0 0 300.741 3.709 40 30 DHEBRN N#C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1Cl ZINC000096295509 563536561 /nfs/dbraw/zinc/53/65/61/563536561.db2.gz GTSYZVYQFUAEDC-OAHLLOKOSA-N 0 0 300.745 3.831 40 30 DHEBRN O=C(/C=C/c1ccccc1)CCC1C(=O)c2ccccc2C1=O ZINC000102962862 563560316 /nfs/dbraw/zinc/56/03/16/563560316.db2.gz OVTPBTNONQPUQV-ZHACJKMWSA-N 0 0 304.345 3.745 40 30 DHEBRN CCCCCCCCOC(=O)C(=O)[C@@H](C#N)c1ccccc1 ZINC000104111572 563562476 /nfs/dbraw/zinc/56/24/76/563562476.db2.gz XMUDBJXZDNIPLO-INIZCTEOSA-N 0 0 301.386 3.767 40 30 DHEBRN CCCOc1ccc(NC(=O)C2(OCC)CCCC2)c(C#N)c1 ZINC000225829063 563571309 /nfs/dbraw/zinc/57/13/09/563571309.db2.gz QIVMRWVGXSEQHP-UHFFFAOYSA-N 0 0 316.401 3.635 40 30 DHEBRN C=C[C@H](C)CCOC(=O)c1snnc1-c1ccc(OC)cc1 ZINC000223837569 563580379 /nfs/dbraw/zinc/58/03/79/563580379.db2.gz NWJBAKHQRABEJB-NSHDSACASA-N 0 0 318.398 3.583 40 30 DHEBRN CCCCn1nc(OCc2cccc3ccccc32)c(C#N)c1N ZINC000225832497 563580498 /nfs/dbraw/zinc/58/04/98/563580498.db2.gz CENHYRAVTRMTPR-UHFFFAOYSA-N 0 0 320.396 3.869 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O ZINC000118931685 563593993 /nfs/dbraw/zinc/59/39/93/563593993.db2.gz DGNZLRIPHSFYIK-ZENYQMPMSA-N 0 0 300.398 3.749 40 30 DHEBRN Cc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1C ZINC000003238041 563622270 /nfs/dbraw/zinc/62/22/70/563622270.db2.gz SEIMWHYAYJRMDL-DJKKODMXSA-N 0 0 319.380 3.902 40 30 DHEBRN CN1c2ccccc2/C(=N/c2sc3c(c2C#N)CCCC3)C1=O ZINC000103265715 563636014 /nfs/dbraw/zinc/63/60/14/563636014.db2.gz MNCPWKNJMHGLAU-SILNSSARSA-N 0 0 321.405 3.596 40 30 DHEBRN C=CCc1cc(/C=N\c2ccc(OC)nc2)cc(OCC)c1O ZINC000103600218 563636399 /nfs/dbraw/zinc/63/63/99/563636399.db2.gz IGDRBKOEVXKPIA-ODLFYWEKSA-N 0 0 312.369 3.674 40 30 DHEBRN C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)N1CCOCC1 ZINC000031614138 563645017 /nfs/dbraw/zinc/64/50/17/563645017.db2.gz AVTGNCPHDBVRPD-SFHVURJKSA-N 0 0 320.436 3.607 40 30 DHEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000123390466 563774584 /nfs/dbraw/zinc/77/45/84/563774584.db2.gz CKAXZOYFIHQCBN-UKBVDAKRSA-N 0 0 316.485 3.754 40 30 DHEBRN C=CCOCc1cncc2c1CCN(Cc1ccc(C)s1)C2 ZINC000096059280 563822312 /nfs/dbraw/zinc/82/23/12/563822312.db2.gz KEVDVOXQJIKSFT-UHFFFAOYSA-N 0 0 314.454 3.712 40 30 DHEBRN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4c(C)ccc(O)c4[C@H]3CC[C@]21C ZINC000104341904 563831917 /nfs/dbraw/zinc/83/19/17/563831917.db2.gz QSHFRYSLRIWFBR-JDYRRTIPSA-N 0 0 310.437 3.921 40 30 DHEBRN CC#Cc1cc2c(cc1O)CC[C@H]1[C@H]3CC[C@H](O)[C@]3(C)CC[C@@H]21 ZINC000033857452 563857546 /nfs/dbraw/zinc/85/75/46/563857546.db2.gz VFBWVXKSUXUBTB-UNWOCNEZSA-N 0 0 310.437 3.981 40 30 DHEBRN COc1ccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000001755484 563877763 /nfs/dbraw/zinc/87/77/63/563877763.db2.gz HKZZKJHRHPACDM-UHFFFAOYSA-N 0 0 304.161 3.711 40 30 DHEBRN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OC ZINC000010118759 563922655 /nfs/dbraw/zinc/92/26/55/563922655.db2.gz RXEUVBXUGNNJAW-UDWIEESQSA-N 0 0 318.804 3.871 40 30 DHEBRN C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(C)c(O)c(C)c2)C1=O ZINC000107792971 563923402 /nfs/dbraw/zinc/92/34/02/563923402.db2.gz JTYBEYSZDJXIEZ-JYVXZMADSA-N 0 0 303.383 3.620 40 30 DHEBRN Nn1c(-c2ccc(Cl)cc2)cs/c1=N/N=C1CCCCC1 ZINC000033457513 563924445 /nfs/dbraw/zinc/92/44/45/563924445.db2.gz XTYKFQDBGSZQOX-XDJHFCHBSA-N 0 0 320.849 3.805 40 30 DHEBRN Cc1ccc(-n2nc(C#N)c(N(C)C3CCCCC3)n2)c(C)c1 ZINC000256047060 563928004 /nfs/dbraw/zinc/92/80/04/563928004.db2.gz KARXWKGWUPWHRJ-UHFFFAOYSA-N 0 0 309.417 3.525 40 30 DHEBRN N#Cc1cc(N)c(Oc2ccc(Cl)cc2)n1C[C@H]1CCCO1 ZINC000225882301 563939151 /nfs/dbraw/zinc/93/91/51/563939151.db2.gz KCNONBZEFZTFGY-CQSZACIVSA-N 0 0 317.776 3.567 40 30 DHEBRN CCCc1c(N)cc(C#N)n1Cc1ccc(Br)cc1 ZINC000225855392 563939160 /nfs/dbraw/zinc/93/91/60/563939160.db2.gz RXHUXALXNQOGMH-UHFFFAOYSA-N 0 0 318.218 3.705 40 30 DHEBRN Cc1ccc(Sc2c(N)cc(C#N)n2C[C@H]2CCCO2)cc1 ZINC000225888362 563939177 /nfs/dbraw/zinc/93/91/77/563939177.db2.gz DOPBHLZGBZYEKG-CQSZACIVSA-N 0 0 313.426 3.581 40 30 DHEBRN Cc1ccccc1NC(=O)C(F)(F)C(F)(F)OC(F)(F)F ZINC000003153777 563942429 /nfs/dbraw/zinc/94/24/29/563942429.db2.gz XACYTSNWBJLJSR-UHFFFAOYSA-N 0 0 319.176 3.698 40 30 DHEBRN N#Cc1cccc(Nc2cc(Cl)nc(-c3cccc(F)c3)n2)c1 ZINC000328970722 563959708 /nfs/dbraw/zinc/95/97/08/563959708.db2.gz DLMXAEWKUARXIW-UHFFFAOYSA-N 0 0 324.746 4.551 40 30 DHEBRN S=C(N=C(Nc1ccccc1)c1ccccc1)N1CCCC1 ZINC000033764134 568412908 /nfs/dbraw/zinc/41/29/08/568412908.db2.gz IYNQYUSFDBHAOO-UHFFFAOYSA-N 0 0 309.438 3.926 40 30 DHEBRN C#C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 ZINC000013398850 1015429317 /nfs/dbraw/zinc/42/93/17/1015429317.db2.gz FOCZFVYLRBKYGM-XHPVEMRVSA-N 0 0 316.485 3.754 40 30 DHEBRN Cc1cc(N2CCCCC2)nc(SCc2ccc(C#N)cc2)n1 ZINC000000421191 1020535837 /nfs/dbraw/zinc/53/58/37/1020535837.db2.gz WHCIWFQWSPSZSV-UHFFFAOYSA-N 0 0 324.453 3.939 40 30 DHEBRN Cc1ccc(C)c(Oc2c(N)cc(C#N)n2C[C@@H]2CCCO2)c1 ZINC000225885103 201758860 /nfs/dbraw/zinc/75/88/60/201758860.db2.gz FSLRIYAIGVKHKD-HNNXBMFYSA-N 0 0 311.385 3.530 40 30 DHEBRN CCOCCn1c(C#N)cc(N)c1Sc1ccc(Cl)cc1 ZINC000225889187 201759658 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/nfs/dbraw/zinc/74/14/65/563741465.db2.gz XBRXFWCPZBNJMC-UHFFFAOYSA-N 0 0 323.468 3.790 40 30 DHEBRN CCC[C@@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N ZINC000225797377 563763474 /nfs/dbraw/zinc/76/34/74/563763474.db2.gz CUXGINDPMQQRHK-FZKQIMNGSA-N 0 0 318.417 3.879 40 30 DHEBRN CCOc1ccc(NC(=O)[C@@](C)(CC(C)C)OCC)c(C#N)c1 ZINC000225819373 563763944 /nfs/dbraw/zinc/76/39/44/563763944.db2.gz ALVJFSHPYOOEGV-GOSISDBHSA-N 0 0 318.417 3.737 40 30 DHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1Cl ZINC000033797817 563770235 /nfs/dbraw/zinc/77/02/35/563770235.db2.gz DJWACMFZEAEEOZ-CYVLTUHYSA-N 0 0 317.772 3.964 40 30 DHEBRN COC(C)(C)C[C@@](C)(C#N)N=N[C@](C)(C#N)CC(C)(C)OC ZINC000256081067 563789822 /nfs/dbraw/zinc/78/98/22/563789822.db2.gz PFHOSZAOXCYAGJ-HOTGVXAUSA-N 0 0 308.426 3.633 40 30 DHEBRN C=CCSc1nnc(NC(=O)c2cc(C)ccc2C)s1 ZINC000007594417 563832077 /nfs/dbraw/zinc/83/20/77/563832077.db2.gz KGFGYCBQEFCCJP-UHFFFAOYSA-N 0 0 305.428 3.685 40 30 DHEBRN C=CCc1ccccc1OCCn1c2ccccc2nc1[C@@H](C)O ZINC000007547444 563832084 /nfs/dbraw/zinc/83/20/84/563832084.db2.gz ITMVUBJNCGUQSG-OAHLLOKOSA-N 0 0 322.408 3.897 40 30 DHEBRN C=CCOc1ccc(NC(=O)COc2ccc(CC)cc2)cc1 ZINC000008104411 563834743 /nfs/dbraw/zinc/83/47/43/563834743.db2.gz RSJPTUACCDAKFK-UHFFFAOYSA-N 0 0 311.381 3.831 40 30 DHEBRN C=CCOc1cccc(NC(=O)COc2cccc(C)c2C)c1 ZINC000009814646 563836639 /nfs/dbraw/zinc/83/66/39/563836639.db2.gz HVGHLLSLIWYSHP-UHFFFAOYSA-N 0 0 311.381 3.886 40 30 DHEBRN C=CCOc1ccccc1NC(=O)c1cnc(C(C)(C)C)nc1 ZINC000012204313 563838033 /nfs/dbraw/zinc/83/80/33/563838033.db2.gz VOXJERZYXDESDE-UHFFFAOYSA-N 0 0 311.385 3.591 40 30 DHEBRN C=CCOC(=O)c1ccc2[nH]c(-c3ccc(OC)cc3)nc2c1 ZINC000216729390 563851543 /nfs/dbraw/zinc/85/15/43/563851543.db2.gz TZFLSOHVQUHHHX-UHFFFAOYSA-N 0 0 308.337 3.581 40 30 DHEBRN FC(F)(F)c1cccc(NC(=S)N/N=C/c2ccco2)c1 ZINC000008125120 563864609 /nfs/dbraw/zinc/86/46/09/563864609.db2.gz DJAVWAQUJVTQBC-CAOOACKPSA-N 0 0 313.304 3.619 40 30 DHEBRN CCNC(=S)N/N=C/c1ccc(Sc2ccccc2)cc1 ZINC000006438720 563924488 /nfs/dbraw/zinc/92/44/88/563924488.db2.gz BBXKRPIMLRERCL-LDADJPATSA-N 0 0 315.467 3.656 40 30 DHEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(C)c1O ZINC000006792850 563924503 /nfs/dbraw/zinc/92/45/03/563924503.db2.gz YPJLPGRTEUESRB-DEDYPNTBSA-N 0 0 310.397 3.596 40 30 DHEBRN Cc1ccc(C=NNc2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000038367000 563924554 /nfs/dbraw/zinc/92/45/54/563924554.db2.gz AEYAKZLNMRTECA-SXGWCWSVSA-N 0 0 312.354 3.959 40 30 DHEBRN COC(=O)N1CCCC[C@H](CCC#CC[Si](C)(C)C)C1=O ZINC000195762722 563924730 /nfs/dbraw/zinc/92/47/30/563924730.db2.gz QODRZPKYXHWHDG-AWEZNQCLSA-N 0 0 309.482 3.503 40 30 DHEBRN CC[C@@H]1CCCCN1c1nn(-c2cc(C)cc(C)c2)nc1C#N ZINC000256047508 563928026 /nfs/dbraw/zinc/92/80/26/563928026.db2.gz MVNBKFQELGOWSY-OAHLLOKOSA-N 0 0 309.417 3.525 40 30 DHEBRN CC[C@H]1CCCCN1c1nn(-c2cc(C)ccc2C)nc1C#N ZINC000256047124 563928054 /nfs/dbraw/zinc/92/80/54/563928054.db2.gz KNZAKGUFMKCJCY-HNNXBMFYSA-N 0 0 309.417 3.525 40 30 DHEBRN CCCOc1ccc(NC(=O)[C@@](C)(CC)OCCC)cc1C#N ZINC000225839171 563939022 /nfs/dbraw/zinc/93/90/22/563939022.db2.gz MZDQRTIUCAMNKL-GOSISDBHSA-N 0 0 318.417 3.881 40 30 DHEBRN CCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)c(C#N)c1 ZINC000225839439 563939031 /nfs/dbraw/zinc/93/90/31/563939031.db2.gz BQBOPXCLKWNGQQ-SFHVURJKSA-N 0 0 318.417 3.881 40 30 DHEBRN N#Cc1cc(N)c(Cc2ccccc2)n1Cc1ccc(F)cc1 ZINC000225855204 563939078 /nfs/dbraw/zinc/93/90/78/563939078.db2.gz YYJRFHIBPUWGHP-UHFFFAOYSA-N 0 0 305.356 3.720 40 30 DHEBRN Cc1cccc(OCCn2c(C#N)cc(N)c2CCC(C)C)c1 ZINC000225861876 563939128 /nfs/dbraw/zinc/93/91/28/563939128.db2.gz UUVLTVNVKWFMCS-UHFFFAOYSA-N 0 0 311.429 3.918 40 30 DHEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)ON=C2C)cc1OCC ZINC000208872660 1019374798 /nfs/dbraw/zinc/37/47/98/1019374798.db2.gz MHSHJJALOYQADG-KPKJPENVSA-N 0 0 321.760 3.620 40 30 DHEBRN C=CCN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O ZINC000209026256 1019375317 /nfs/dbraw/zinc/37/53/17/1019375317.db2.gz DFXYGWUPONLDOR-DHZHZOJOSA-N 0 0 324.199 3.671 40 30 DHEBRN CCOc1ccc(NC(=O)c2ccc(/C=N/OC)cc2)cc1C ZINC000064328634 1022076480 /nfs/dbraw/zinc/07/64/80/1022076480.db2.gz OUHCOZZPKZPBIZ-XDHOZWIPSA-N 0 0 312.369 3.626 40 30 DHEBRN CCOc1ccc(/N=C\c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000102950609 185427232 /nfs/dbraw/zinc/42/72/32/185427232.db2.gz WMJHLUPXBDYNAF-UNOMPAQXSA-N 0 0 315.369 3.862 40 30 DHEBRN CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OC)c(C#N)c1 ZINC000225797286 201748083 /nfs/dbraw/zinc/74/80/83/201748083.db2.gz HACLQNDPOHHTLS-GOSISDBHSA-N 0 0 318.417 3.881 40 30 DHEBRN CCCc1nc(SCc2ccccc2Cl)nc(N)c1C#N ZINC000225891917 201759372 /nfs/dbraw/zinc/75/93/72/201759372.db2.gz ZIVWEIBKUZPGIT-UHFFFAOYSA-N 0 0 318.833 3.829 40 30 DHEBRN CC(C)Cc1nc(SCc2ccccc2F)nc(N)c1C#N ZINC000225893418 201759446 /nfs/dbraw/zinc/75/94/46/201759446.db2.gz VFVSXERJKBBXOE-UHFFFAOYSA-N 0 0 316.405 3.560 40 30 DHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1[N+](=O)[O-])C2 ZINC000072242860 191086125 /nfs/dbraw/zinc/08/61/25/191086125.db2.gz NUSXKFXYJHPQGO-SJKOYZFVSA-N 0 0 300.358 3.916 40 30 DHEBRN C=CCSc1nnc(NC(=O)c2cc(C)c(C)cc2C)s1 ZINC000225653500 186287285 /nfs/dbraw/zinc/28/72/85/186287285.db2.gz NDRPOKFAMKWPSD-UHFFFAOYSA-N 0 0 319.455 3.994 40 30 DHEBRN CCCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)CC1=O ZINC000000294373 180750483 /nfs/dbraw/zinc/75/04/83/180750483.db2.gz KAAQNQYDBOEODF-UHFFFAOYSA-N 0 0 301.386 3.817 40 30 DHEBRN COC(=O)[C@H](C#N)[C@H](c1c[nH]c2ccccc21)c1ccccc1 ZINC000001709011 180890064 /nfs/dbraw/zinc/89/00/64/180890064.db2.gz XQRHCFHPUXBZCV-CRAIPNDOSA-N 0 0 304.349 3.613 40 30 DHEBRN C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 ZINC000003831513 181048117 /nfs/dbraw/zinc/04/81/17/181048117.db2.gz BPEWUONYVDABNZ-CTRAYCPCSA-N 0 0 300.398 3.590 40 30 DHEBRN C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 ZINC000004081770 181070645 /nfs/dbraw/zinc/07/06/45/181070645.db2.gz BPEWUONYVDABNZ-SMYFESCOSA-N 0 0 300.398 3.590 40 30 biogenic DHEBRN Cc1ccc(C2N=NC(=S)N2N=Cc2cccc(F)c2)cc1 ZINC000004754940 181148527 /nfs/dbraw/zinc/14/85/27/181148527.db2.gz PTJWEWBHXVTXKB-ZDLGFXPLSA-N 0 0 312.373 3.564 40 30 DHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)OC)cc1)C2 ZINC000004821224 181156497 /nfs/dbraw/zinc/15/64/97/181156497.db2.gz GYRIGJTTXQVFBG-AUUYWEPGSA-N 0 0 313.397 3.794 40 30 DHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)C2 ZINC000004865631 181165295 /nfs/dbraw/zinc/16/52/95/181165295.db2.gz JVOPAVIHBLLOIR-SJKOYZFVSA-N 0 0 300.358 3.916 40 30 DHEBRN C/C(=N\OCC(=O)Nc1ccccc1Cl)c1cccs1 ZINC000004863446 181165344 /nfs/dbraw/zinc/16/53/44/181165344.db2.gz NQQPEZLTVLRXRT-LICLKQGHSA-N 0 0 308.790 3.781 40 30 DHEBRN CC(O)=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccs1 ZINC000004901526 181170063 /nfs/dbraw/zinc/17/00/63/181170063.db2.gz IMGVSPFZKZPOID-OAHLLOKOSA-N 0 0 313.378 3.546 40 30 DHEBRN C#CCOC(=O)c1ccc2nc(-c3cccc(F)c3)sc2c1 ZINC000073635111 191333623 /nfs/dbraw/zinc/33/36/23/191333623.db2.gz KSHUGKSAVASJOU-UHFFFAOYSA-N 0 0 311.337 3.892 40 30 DHEBRN C=CCOc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC ZINC000005070937 181201302 /nfs/dbraw/zinc/20/13/02/181201302.db2.gz QULVDTKFIWJCPC-XDHOZWIPSA-N 0 0 322.368 3.582 40 30 DHEBRN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1ccccc1Cl ZINC000005200293 181216082 /nfs/dbraw/zinc/21/60/82/181216082.db2.gz QICJHDPBDIDIKY-GFCCVEGCSA-N 0 0 309.756 3.717 40 30 DHEBRN COc1ccc(C=NNc2ccc3ccccc3n2)c(OC)c1 ZINC000005329746 181230292 /nfs/dbraw/zinc/23/02/92/181230292.db2.gz VFGPOFXJILKCRE-XDHOZWIPSA-N 0 0 307.353 3.698 40 30 DHEBRN CC1=C/C(=N\OC(=O)c2ccc(Cl)cc2)C(C(C)C)=CC1=O ZINC000005950337 181299980 /nfs/dbraw/zinc/29/99/80/181299980.db2.gz LWNOVKYNQBJLKQ-XDJHFCHBSA-N 0 0 317.772 3.964 40 30 DHEBRN N#Cc1ccc(C=NN2CC(c3ccccc3)=NC2=S)cc1 ZINC000006211035 181319699 /nfs/dbraw/zinc/31/96/99/181319699.db2.gz IXOWZKOQVSZOMC-YBFXNURJSA-N 0 0 304.378 3.593 40 30 DHEBRN Cc1cc(C)nc(N=NC(C)c2cccc(Br)c2)n1 ZINC000006672166 181368692 /nfs/dbraw/zinc/36/86/92/181368692.db2.gz YNDJQSYDJRLXFF-WOJGMQOQSA-N 0 0 319.206 3.692 40 30 DHEBRN COc1cc(Cl)cc(/C=N/c2cccc([N+](=O)[O-])c2)c1O ZINC000006793250 181389874 /nfs/dbraw/zinc/38/98/74/181389874.db2.gz OPRCMSCPNDOYCX-LZYBPNLTSA-N 0 0 306.705 3.713 40 30 DHEBRN COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C ZINC000222962172 201629533 /nfs/dbraw/zinc/62/95/33/201629533.db2.gz IFOBHORSABBFRP-UHFFFAOYSA-N 0 0 306.365 3.811 40 30 DHEBRN C=CCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S ZINC000007156059 181442832 /nfs/dbraw/zinc/44/28/32/181442832.db2.gz JXQLFNPQTBEVNV-XFFZJAGNSA-N 0 0 313.806 3.866 40 30 DHEBRN COc1ccc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1 ZINC000013126440 181831104 /nfs/dbraw/zinc/83/11/04/181831104.db2.gz MMTPAPVBJBBVEW-UHFFFAOYSA-N 0 0 317.348 3.584 40 30 DHEBRN C#CCOc1ccc(OC)cc1/C=N/c1oc(C)c(C)c1C#N ZINC000014134484 181927736 /nfs/dbraw/zinc/92/77/36/181927736.db2.gz UWCTZKAAFZCEEP-RGVLZGJSSA-N 0 0 308.337 3.539 40 30 DHEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1CCCCC1 ZINC000016951787 182066013 /nfs/dbraw/zinc/06/60/13/182066013.db2.gz DUYYAJYPORDZKK-XNTDXEJSSA-N 0 0 304.306 3.791 40 30 DHEBRN O=[N+]([O-])c1ccc(N=CC=CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000018061694 182091479 /nfs/dbraw/zinc/09/14/79/182091479.db2.gz PDBPJXFXDXAUIZ-LTKPBTSUSA-N 0 0 312.285 3.831 40 30 DHEBRN CCCCCCCCOc1ccc([C@H]2CC(=O)NC2=O)cc1 ZINC000100501457 193800422 /nfs/dbraw/zinc/80/04/22/193800422.db2.gz OTDGZYPGPZOASL-MRXNPFEDSA-N 0 0 303.402 3.556 40 30 DHEBRN CC#Cc1cc2c(cc1O)CC[C@H]1[C@H]3CC[C@H](O)[C@]3(C)CC[C@H]21 ZINC000033857448 182724560 /nfs/dbraw/zinc/72/45/60/182724560.db2.gz VFBWVXKSUXUBTB-NHSHWBJMSA-N 0 0 310.437 3.981 40 30 DHEBRN CCNC(=S)N/N=C/c1ccc(Sc2ccc(C)cc2)o1 ZINC000058822466 184129537 /nfs/dbraw/zinc/12/95/37/184129537.db2.gz HLWHNQZGHKXDAZ-LICLKQGHSA-N 0 0 319.455 3.557 40 30 DHEBRN N#Cc1ccc(Cl)cc1NC(=O)COc1ccc(Cl)cc1 ZINC000007605521 256521378 /nfs/dbraw/zinc/52/13/78/256521378.db2.gz QUKUSCXMNNZOKU-UHFFFAOYSA-N 0 0 321.163 3.883 40 30 DHEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1OC ZINC000103754071 256577066 /nfs/dbraw/zinc/57/70/66/256577066.db2.gz 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3.881 40 30 DHEBRN COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1Cl ZINC000225960623 201764057 /nfs/dbraw/zinc/76/40/57/201764057.db2.gz BUPXGMIXNMEWMC-KRWDZBQOSA-N 0 0 314.772 3.769 40 30 DHEBRN N#Cc1c(SCc2ccccc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003669518 181044327 /nfs/dbraw/zinc/04/43/27/181044327.db2.gz OOLZGMMNMGGUNG-UHFFFAOYSA-N 0 0 315.310 3.667 40 30 DHEBRN C=C(C)C(=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O ZINC000003847596 181049163 /nfs/dbraw/zinc/04/91/63/181049163.db2.gz AVZDSUNGEIEGNS-UHFFFAOYSA-N 0 0 306.317 3.942 40 30 DHEBRN C=C[C@H]1OC[C@@]2(COC(=O)NC(C)C)[C@H](C)C=C(C)[C@@H]1[C@H]2C ZINC000004026586 181063890 /nfs/dbraw/zinc/06/38/90/181063890.db2.gz URFXFCPVDBSKQJ-XSDHEKCYSA-N 0 0 307.434 3.541 40 30 DHEBRN C[C@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)[C@H]1CO1 ZINC000004027475 181064682 /nfs/dbraw/zinc/06/46/82/181064682.db2.gz SSSOHKBYCPCHHD-ANOHPKFUSA-N 0 0 324.505 3.910 40 30 biogenic DHEBRN C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1CO1 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/nfs/dbraw/zinc/78/53/41/1021785341.db2.gz PTXLMAVJPLYADD-UHFFFAOYSA-N 0 0 318.380 3.989 40 30 DHEBRN C#C[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000095677057 185383061 /nfs/dbraw/zinc/38/30/61/185383061.db2.gz MNPYMESHIYJAGA-GSVOUGTGSA-N 0 0 310.062 3.655 40 30 DHEBRN CC[C@H](C)OC(=O)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000169795794 197758696 /nfs/dbraw/zinc/75/86/96/197758696.db2.gz YULVAKKCQDFOPV-YFKPBYRVSA-N 0 0 300.170 3.771 40 30 DHEBRN N#Cc1c(N)n(Cc2ccc(Cl)cc2)nc1C1CCCC1 ZINC000225840096 201754280 /nfs/dbraw/zinc/75/42/80/201754280.db2.gz ILSRSSPWSFVWER-UHFFFAOYSA-N 0 0 300.793 3.696 40 30 DHEBRN C=CCOc1cccc(NC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)c1 ZINC000138872689 186019076 /nfs/dbraw/zinc/01/90/76/186019076.db2.gz RDYGKCAXLSLMQZ-WOSRLPQWSA-N 0 0 302.443 3.726 40 30 DHEBRN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(=CO)c1ccccc1 ZINC000003846423 181049335 /nfs/dbraw/zinc/04/93/35/181049335.db2.gz HFGGIUMQUFGSLF-XOYOTBSWSA-N 0 0 302.414 3.973 40 30 DHEBRN 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/nfs/dbraw/zinc/33/49/42/191334942.db2.gz TXZJHJOOCIFRLI-UHFFFAOYSA-N 0 0 324.292 3.746 40 30 DHEBRN C[C@@]12C=C[C@]3(C1)CC[C@@H]1C(C)(C)C(=O)C(=O)C[C@@]1(C)[C@H]3CC2=O ZINC000005125156 181206514 /nfs/dbraw/zinc/20/65/14/181206514.db2.gz QPTSUMMYEGOBLJ-MOPYOMAISA-N 0 0 314.425 3.995 40 30 DHEBRN C=CCO/N=C(\CCC)[C@@H]1C(=O)CC(C)(C)C/C1=N\OCC ZINC000005243715 181221026 /nfs/dbraw/zinc/22/10/26/181221026.db2.gz KUCIDZOJGDKAOJ-GVJOZYMASA-N 0 0 308.422 3.743 40 30 DHEBRN CC1=CC[C@@H](CN=Nc2nnc3c4ccccc4n(C)c3n2)CC1 ZINC000005306157 181228454 /nfs/dbraw/zinc/22/84/54/181228454.db2.gz HNJXSTNTKKGCAR-OTGIAGGSSA-N 0 0 320.400 3.661 40 30 DHEBRN Cc1ccc2[nH]c3nc(N=NC[C@H]4CC=C(C)CC4)nnc3c2c1 ZINC000005418041 181241603 /nfs/dbraw/zinc/24/16/03/181241603.db2.gz RKKFAFPBYNLGIW-UZPSYVQNSA-N 0 0 320.400 3.959 40 30 DHEBRN CSC(=S)N/N=C\c1nccc(-c2ccccc2)c1C ZINC000005438042 181242779 /nfs/dbraw/zinc/24/27/79/181242779.db2.gz ZLPHYKLTFSQOMO-YVLHZVERSA-N 0 0 301.440 3.628 40 30 DHEBRN CCOC(=O)CCN(CC(C)C)C(=S)Nc1ccccc1 ZINC000005574610 181259067 /nfs/dbraw/zinc/25/90/67/181259067.db2.gz AJVNSICTQFUHGO-UHFFFAOYSA-N 0 0 308.447 3.515 40 30 DHEBRN COc1ccc2c(C)cc(NN=Cc3cccc(C)n3)nc2c1 ZINC000005579667 181259803 /nfs/dbraw/zinc/25/98/03/181259803.db2.gz UGICMCVJTSTSKM-YBFXNURJSA-N 0 0 306.369 3.701 40 30 DHEBRN C[C@@H](COCc1ccccc1)[C@H]1OC(C)(C)O[C@@H](C#N)[C@@H]1C ZINC000005663738 181269271 /nfs/dbraw/zinc/26/92/71/181269271.db2.gz NKJRGOACUMDHRF-NXNVCVFFSA-N 0 0 303.402 3.519 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@@H]2O ZINC000006499941 181346605 /nfs/dbraw/zinc/34/66/05/181346605.db2.gz WTVJTKJVHNWXNR-KYQPOWKGSA-N 0 0 306.421 3.827 40 30 DHEBRN C#CCOC(=O)c1ccc(OCc2ccccc2C)c(OCC)c1 ZINC000216820984 201499116 /nfs/dbraw/zinc/49/91/16/201499116.db2.gz XIIXGBICNQCUFW-UHFFFAOYSA-N 0 0 324.376 3.763 40 30 DHEBRN Clc1cccc(Cl)c1CN/N=C/c1ccc2c(c1)OCO2 ZINC000009196190 181607068 /nfs/dbraw/zinc/60/70/68/181607068.db2.gz GLYYYVGYGLQANA-CNHKJKLMSA-N 0 0 323.179 3.846 40 30 DHEBRN C/C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)OCC(C)C ZINC000018164898 182095707 /nfs/dbraw/zinc/09/57/07/182095707.db2.gz JYSXHWVUZCXGMY-OQLLNIDSSA-N 0 0 324.229 3.773 40 30 DHEBRN CC(C)c1nn2c(ncc(C#N)c2N)c1-c1ccc(Cl)cc1 ZINC000020636050 182240146 /nfs/dbraw/zinc/24/01/46/182240146.db2.gz CUWBLCUWKUVHQU-UHFFFAOYSA-N 0 0 311.776 3.627 40 30 DHEBRN COc1cccc(CNc2cc(Br)ccc2C#N)c1 ZINC000039956508 183024620 /nfs/dbraw/zinc/02/46/20/183024620.db2.gz AUFKZHMLLFERNZ-UHFFFAOYSA-N 0 0 317.186 3.941 40 30 DHEBRN C#CCOc1ccc(OC)cc1/C=C1\Cc2ccccc2C1=O ZINC000409370555 257219977 /nfs/dbraw/zinc/21/99/77/257219977.db2.gz AKLMXWKENISVCH-FOWTUZBSSA-N 0 0 304.345 3.530 40 30 DHEBRN Cc1cc(/N=C/c2ccc(N3CCOCC3)c(F)c2)ccc1F ZINC000409132727 257222049 /nfs/dbraw/zinc/22/20/49/257222049.db2.gz KQCQFXVYOMWFRM-CIAFOILYSA-N 0 0 316.351 3.860 40 30 DHEBRN Cc1cc(N2CCOCC2)ccc1/C=N\c1ccc(N(C)C)cc1 ZINC000409105912 257222829 /nfs/dbraw/zinc/22/28/29/257222829.db2.gz JXUFDVKJGKIOBP-QNGOZBTKSA-N 0 0 323.440 3.648 40 30 DHEBRN CC1=NOC(=O)/C1=C/c1cccc(OCc2cccc(F)c2)c1 ZINC000409087634 257223295 /nfs/dbraw/zinc/22/32/95/257223295.db2.gz COOBKSBDPOBLGJ-LICLKQGHSA-N 0 0 311.312 3.721 40 30 DHEBRN CCc1ccc(C=NN2C(=S)N=NC2c2ccccc2)s1 ZINC000409062243 257223597 /nfs/dbraw/zinc/22/35/97/257223597.db2.gz QMPFDQCLPRRHEO-MHWRWJLKSA-N 0 0 314.439 3.740 40 30 DHEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccc3c(c2)OCO3)c1 ZINC000409093997 257223658 /nfs/dbraw/zinc/22/36/58/257223658.db2.gz CFMRNCPVSPNAFB-APSNUPSMSA-N 0 0 304.689 3.728 40 30 DHEBRN O=C([O-])c1ccc(C/[NH+]=C/c2ccc(N3CCCC3)cc2)cc1 ZINC000408962536 257225541 /nfs/dbraw/zinc/22/55/41/257225541.db2.gz YYZBQUSUHKVCRY-XSFVSMFZSA-N 0 0 308.381 3.604 40 30 DHEBRN N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@@H]21 ZINC000408761685 257226645 /nfs/dbraw/zinc/22/66/45/257226645.db2.gz KRBRIXMKPGXEAK-VYDXJSESSA-N 0 0 318.336 3.688 40 30 DHEBRN C=CCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)SC1=S ZINC000408828967 257226954 /nfs/dbraw/zinc/22/69/54/257226954.db2.gz WSKOTONGAMCKHD-BENRWUELSA-N 0 0 322.455 3.513 40 30 DHEBRN CCCCCCCNC(=O)C(=O)Nc1ccc(OCCC)cc1 ZINC000408709160 257228071 /nfs/dbraw/zinc/22/80/71/257228071.db2.gz PDVPZQKCYGYHTN-UHFFFAOYSA-N 0 0 320.433 3.501 40 30 DHEBRN CCCCCCCCNC(=O)C(=O)Nc1cc(F)ccc1C ZINC000408706828 257228523 /nfs/dbraw/zinc/22/85/23/257228523.db2.gz FNCQORJCUBLRRQ-UHFFFAOYSA-N 0 0 308.397 3.549 40 30 DHEBRN CCCCCCCNC(=O)C(=O)NCc1ccc(C(C)C)cc1 ZINC000408707205 257228565 /nfs/dbraw/zinc/22/85/65/257228565.db2.gz LBNZUTHOLGBSSR-UHFFFAOYSA-N 0 0 318.461 3.513 40 30 DHEBRN COc1ccc(/C=C/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408593579 257229337 /nfs/dbraw/zinc/22/93/37/257229337.db2.gz QIRGBHVCQAJBJH-DXVNTNFESA-N 0 0 312.325 3.819 40 30 DHEBRN CCOc1cc(/C=N\O)ccc1OC(=O)c1cccc(Cl)c1 ZINC000216781761 257230862 /nfs/dbraw/zinc/23/08/62/257230862.db2.gz DHVGLINJHRGDMH-ZDLGFXPLSA-N 0 0 319.744 3.766 40 30 DHEBRN C=CCOc1cccc(NC(=O)Cc2ccc(OC)c(C)c2)c1 ZINC000222859204 332082658 /nfs/dbraw/zinc/08/26/58/332082658.db2.gz UIWHWOQQKRZTLA-UHFFFAOYSA-N 0 0 311.381 3.750 40 30 DHEBRN COc1ccc(CN/N=C(\C)c2cc(C)ccc2F)cc1OC ZINC000216059608 333387620 /nfs/dbraw/zinc/38/76/20/333387620.db2.gz MTOTXUCATFDZHR-FYJGNVAPSA-N 0 0 316.376 3.665 40 30 DHEBRN CCCc1occc1C(=O)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1 ZINC000330374045 334773730 /nfs/dbraw/zinc/77/37/30/334773730.db2.gz BSHTUSVBDHQAHH-BHVCSQLQSA-N 0 0 311.447 3.617 40 30 DHEBRN O/N=C\c1ccc(OCc2cccc(Br)c2)cc1 ZINC000216853228 336390578 /nfs/dbraw/zinc/39/05/78/336390578.db2.gz UWZTXEZQTQVRCI-SXGWCWSVSA-N 0 0 306.159 3.836 40 30 DHEBRN COc1ccc(C(=O)/C=C\c2ccc(N(C)C)cc2)cc1OC ZINC000032063349 523543697 /nfs/dbraw/zinc/54/36/97/523543697.db2.gz HBBZSYPAQDRELN-XFFZJAGNSA-N 0 0 311.381 3.666 40 30 DHEBRN CC(C)(C)N(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001869992 563297079 /nfs/dbraw/zinc/29/70/79/563297079.db2.gz NHRYHCIAVVDRBA-UHFFFAOYSA-N 0 0 314.341 3.972 40 30 DHEBRN Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccccc1 ZINC000035254380 563329714 /nfs/dbraw/zinc/32/97/14/563329714.db2.gz VBGWXBACLJNDSU-NDENLUEZSA-N 0 0 319.412 3.947 40 30 DHEBRN NC=NP(=O)(OCc1ccccc1)OCc1ccccc1 ZINC000005665435 563330322 /nfs/dbraw/zinc/33/03/22/563330322.db2.gz VSWHSYBLAHIDPH-UHFFFAOYSA-N 0 0 304.286 3.515 40 30 DHEBRN CO/N=C1/c2ccccc2/C(=N/OC)C1c1ccc(Cl)cc1 ZINC000005719841 563330349 /nfs/dbraw/zinc/33/03/49/563330349.db2.gz PNVINSXWWCHMRM-DUQSFWPASA-N 0 0 314.772 3.838 40 30 DHEBRN CC1(C)CCC[C@]2(C)[C@@H](/C=C\[C@H](C=O)CC=O)[C@@]3(CO3)CC[C@H]12 ZINC000008665830 563348451 /nfs/dbraw/zinc/34/84/51/563348451.db2.gz CPBGTEFMMYPOLT-LJRGVRMWSA-N 0 0 318.457 3.958 40 30 DHEBRN CC(/C=N/NC(=S)NC1CCCCC1)=C\c1ccccc1 ZINC000012589595 563371590 /nfs/dbraw/zinc/37/15/90/563371590.db2.gz FKKRNAXMOWYPDB-FBRLRESOSA-N 0 0 301.459 3.873 40 30 DHEBRN CCN(CC)[C@@]1(CC(=O)C(C)(C)C)OC(C(C)(C)C)=CC1=O ZINC000055124792 563471986 /nfs/dbraw/zinc/47/19/86/563471986.db2.gz NIKSNSYSGZFUMV-SFHVURJKSA-N 0 0 309.450 3.559 40 30 DHEBRN 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CC(C)=CC(=O)[C@H]1c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 ZINC000102980768 563560692 /nfs/dbraw/zinc/56/06/92/563560692.db2.gz QNTBTRFZTVWCDZ-KRWDZBQOSA-N 0 0 322.360 3.618 40 30 DHEBRN CCO[C@@H](C)C(=CN=Nc1ccccc1)NNc1ccccc1 ZINC000104058734 563562162 /nfs/dbraw/zinc/56/21/62/563562162.db2.gz PVLVHWSOCAHYNA-JGDPZWNKSA-N 0 0 310.401 3.977 40 30 DHEBRN C(=N\c1ccc(N2CCOCC2)cc1)\c1ccc2ccccc2n1 ZINC000104388510 563564291 /nfs/dbraw/zinc/56/42/91/563564291.db2.gz NIJJYFZOSATDQJ-QNGOZBTKSA-N 0 0 317.392 3.822 40 30 DHEBRN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000014598074 563568518 /nfs/dbraw/zinc/56/85/18/563568518.db2.gz ZYLXMHNHDITQPN-HFTRVMKXSA-N 0 0 312.413 3.507 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1C/C(=N/O)C2=O ZINC000118917750 563593581 /nfs/dbraw/zinc/59/35/81/563593581.db2.gz RFWQJLIODPJRBC-BFSIIHMCSA-N 0 0 317.429 3.607 40 30 DHEBRN C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 ZINC000224663070 563597812 /nfs/dbraw/zinc/59/78/12/563597812.db2.gz 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DHEBRN C=CCOc1ccc(C(=O)NCc2cccc(OCC)c2)cc1 ZINC000113955390 563857636 /nfs/dbraw/zinc/85/76/36/563857636.db2.gz RAHQCMWKDIFSGJ-UHFFFAOYSA-N 0 0 311.381 3.580 40 30 DHEBRN CCOc1cc(C#N)cc(N)c1OCc1cccc(Cl)c1 ZINC000223706046 563863708 /nfs/dbraw/zinc/86/37/08/563863708.db2.gz IOWSSIIIRFRISM-UHFFFAOYSA-N 0 0 302.761 3.772 40 30 DHEBRN Cc1ccccc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000245241617 563876660 /nfs/dbraw/zinc/87/66/60/563876660.db2.gz LASITQBYGMVJNV-UHFFFAOYSA-N 0 0 300.431 3.805 40 30 DHEBRN Clc1ccccc1CN/N=C/c1cc2c(cc1Cl)OCO2 ZINC000008811613 563922515 /nfs/dbraw/zinc/92/25/15/563922515.db2.gz ZZIIWGTUCOZDDA-UFWORHAWSA-N 0 0 323.179 3.846 40 30 DHEBRN CCOc1ccccc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000006620599 563924442 /nfs/dbraw/zinc/92/44/42/563924442.db2.gz BHQNEJMPFYKUCT-AWQFTUOYSA-N 0 0 309.291 3.945 40 30 DHEBRN COC(=O)N1CCCC[C@@H](CCC#CC[Si](C)(C)C)C1=O ZINC000195762723 563924719 /nfs/dbraw/zinc/92/47/19/563924719.db2.gz QODRZPKYXHWHDG-CQSZACIVSA-N 0 0 309.482 3.503 40 30 DHEBRN C#Cc1cnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000685937781 563927000 /nfs/dbraw/zinc/92/70/00/563927000.db2.gz RBMBEMNCQSPUPX-UHFFFAOYSA-N 0 0 318.220 3.950 40 30 DHEBRN Cc1cc(/C=N\O)cc(C)c1OC(=O)c1ccccc1Cl ZINC000256049795 563928015 /nfs/dbraw/zinc/92/80/15/563928015.db2.gz BLUOPTZMVKWHRW-NVMNQCDNSA-N 0 0 303.745 3.984 40 30 DHEBRN CCCCOc1ccc(NC(=O)[C@](C)(CC)OCC)c(C#N)c1 ZINC000225817528 563938815 /nfs/dbraw/zinc/93/88/15/563938815.db2.gz IKBUIIJQTUEKQQ-SFHVURJKSA-N 0 0 318.417 3.881 40 30 DHEBRN CCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C#N ZINC000225819106 563938840 /nfs/dbraw/zinc/93/88/40/563938840.db2.gz SXPXSVCEPYHQEV-SFHVURJKSA-N 0 0 318.417 3.737 40 30 DHEBRN CC(C)Cc1nn(Cc2cccc3ccccc32)c(N)c1C#N ZINC000225848484 563938961 /nfs/dbraw/zinc/93/89/61/563938961.db2.gz KAULJDGXFVMPBZ-UHFFFAOYSA-N 0 0 304.397 3.737 40 30 DHEBRN COc1ccccc1CN=Nc1nc(-c2ccccc2)c(C)s1 ZINC000059193807 563960370 /nfs/dbraw/zinc/96/03/70/563960370.db2.gz KFTDIDPEBGFGEV-XDHOZWIPSA-N 0 0 323.421 4.573 40 30 DHEBRN N#Cc1cc(N)c(Cl)n1Cc1ccc(Cl)cc1Cl ZINC000225890249 1024758886 /nfs/dbraw/zinc/75/88/86/1024758886.db2.gz OKCFPGILGJBFMD-UHFFFAOYSA-N 0 0 300.576 3.950 40 30 DHEBRN C/C(=N\c1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O ZINC000068601530 190776076 /nfs/dbraw/zinc/77/60/76/190776076.db2.gz XXFRSCCNFQLWAR-WOJGMQOQSA-N 0 0 308.293 3.842 40 30 DHEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccccc1C(=O)OC)C2 ZINC000000488317 180806131 /nfs/dbraw/zinc/80/61/31/180806131.db2.gz UWIRPRUODJWTAK-BFUOFWGJSA-N 0 0 313.397 3.794 40 30 DHEBRN O=[N+]([O-])c1ccc(-c2nc(/C=N/N3CCCCC3)cs2)s1 ZINC000001567529 180873739 /nfs/dbraw/zinc/87/37/39/180873739.db2.gz AUPXNTKSQROOGH-RIYZIHGNSA-N 0 0 322.415 3.600 40 30 DHEBRN O=C1c2ccccc2C(=O)C1=C(c1ccccc1)N1CCCCC1 ZINC000001699850 180889128 /nfs/dbraw/zinc/88/91/28/180889128.db2.gz AJWOQMIGECIYJM-UHFFFAOYSA-N 0 0 317.388 3.963 40 30 DHEBRN C=C[C@](C)(O)CC[C@]1(C)[C@@H](C)[C@H](O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]21 ZINC000004084027 181071101 /nfs/dbraw/zinc/07/11/01/181071101.db2.gz JPZIPCONPIVLJB-BSOGGFLPSA-N 0 0 320.473 3.652 40 30 biogenic DHEBRN S=C1N=NC(c2ccccc2)N1N=Cc1cccc(Cl)c1 ZINC000004680470 181136294 /nfs/dbraw/zinc/13/62/94/181136294.db2.gz YZLYDFQBPIHNLK-YVLHZVERSA-N 0 0 314.801 3.769 40 30 DHEBRN Cc1ccc(C2N=NC(=S)N2N=Cc2ccccc2C)cc1 ZINC000004754763 181148465 /nfs/dbraw/zinc/14/84/65/181148465.db2.gz FCVVOQKNBJWYDN-WQRHYEAKSA-N 0 0 308.410 3.733 40 30 DHEBRN C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3)oc21 ZINC000073641984 191335251 /nfs/dbraw/zinc/33/52/51/191335251.db2.gz XMPJOJCKAWINEL-UHFFFAOYSA-N 0 0 324.292 3.746 40 30 DHEBRN Cc1ccc(S(=O)(=O)O/N=C2/C=C(C)CC(C)(C)C2)cc1 ZINC000005496064 181250097 /nfs/dbraw/zinc/25/00/97/181250097.db2.gz WAMVAWYMEOHYHL-VKAVYKQESA-N 0 0 307.415 3.823 40 30 DHEBRN Fc1ccccc1CN=Nc1c(F)c(F)c(F)c(F)c1F ZINC000005514562 181252514 /nfs/dbraw/zinc/25/25/14/181252514.db2.gz NUCAQEQLHRJNSB-DENHBWNVSA-N 0 0 304.193 3.967 40 30 DHEBRN C=CCOc1ccccc1/C=C1\S/C(=N\CC)N(CC)C1=O ZINC000005552118 181256215 /nfs/dbraw/zinc/25/62/15/181256215.db2.gz LEOHMJRRHCAUNG-QSEULQJASA-N 0 0 316.426 3.564 40 30 DHEBRN COc1cc(C=NOC(=O)Nc2cccc(Cl)c2)ccc1O ZINC000005720219 181276533 /nfs/dbraw/zinc/27/65/33/181276533.db2.gz PPBZBFPRGQKTQR-RQZCQDPDSA-N 0 0 320.732 3.637 40 30 DHEBRN N#C[C@]1(Cc2ccccc2)CCCCN1C(=O)c1ccccc1 ZINC000005808684 181285865 /nfs/dbraw/zinc/28/58/65/181285865.db2.gz VUAUQBHKEVSSFT-HXUWFJFHSA-N 0 0 304.393 3.818 40 30 DHEBRN C#CCN1C(=O)S/C(=C\c2ccc(O[C@H](C)CC)cc2)C1=O ZINC000005875306 181292649 /nfs/dbraw/zinc/29/26/49/181292649.db2.gz QBLROBCFWCXFSN-QJMZJAKPSA-N 0 0 315.394 3.533 40 30 DHEBRN CC(=C(O)c1ccc(F)cc1)C(O)(C(F)(F)F)C(F)(F)F ZINC000006425732 181340101 /nfs/dbraw/zinc/34/01/01/181340101.db2.gz GDHHBYAWFWLHMU-LURJTMIESA-N 0 0 318.188 3.500 40 30 DHEBRN Cc1ccc(S(=O)(=O)OCC2CCC(F)(F)CC2)cc1 ZINC000096024805 193491050 /nfs/dbraw/zinc/49/10/50/193491050.db2.gz OCWUKOKBIIRNFC-UHFFFAOYSA-N 0 0 304.358 3.526 40 30 DHEBRN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4c(C)ccc(O)c4[C@@H]3CC[C@]21C ZINC000008615032 181569400 /nfs/dbraw/zinc/56/94/00/181569400.db2.gz QSHFRYSLRIWFBR-DWMOBHETSA-N 0 0 310.437 3.921 40 30 DHEBRN CC1=NOC(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 ZINC000012413099 181758892 /nfs/dbraw/zinc/75/88/92/181758892.db2.gz IEEKMXZKTQFBDJ-YVLHZVERSA-N 0 0 311.312 3.721 40 30 DHEBRN C=CCOc1cccc(NC(=O)[C@H](C)Oc2cccc(C)c2)c1 ZINC000014398318 181950309 /nfs/dbraw/zinc/95/03/09/181950309.db2.gz UBLKWGMBZVPYSK-HNNXBMFYSA-N 0 0 311.381 3.966 40 30 DHEBRN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)c1C ZINC000020454865 182219629 /nfs/dbraw/zinc/21/96/29/182219629.db2.gz PNDMCVBWAODMFF-HNNXBMFYSA-N 0 0 308.381 3.776 40 30 DHEBRN O=[N+]([O-])c1ccc(C=NNc2ccccc2)c(Br)c1 ZINC000021988193 182302312 /nfs/dbraw/zinc/30/23/12/182302312.db2.gz WDBSMZIPKMFHNK-OQLLNIDSSA-N 0 0 320.146 3.803 40 30 DHEBRN N#Cc1cccc(C(=O)NCc2csc(-c3ccccc3)n2)c1 ZINC000026787912 182453647 /nfs/dbraw/zinc/45/36/47/182453647.db2.gz DISYKPOBOVUUIA-UHFFFAOYSA-N 0 0 319.389 3.612 40 30 DHEBRN N#Cc1c(N)n(-c2cccc(Cl)c2)nc1-c1ccccc1F ZINC000039954991 183024207 /nfs/dbraw/zinc/02/42/07/183024207.db2.gz GMOFTUQPWFKUQE-UHFFFAOYSA-N 0 0 312.735 3.786 40 30 DHEBRN Cc1ccc(F)cc1-n1nc(-c2cccc(F)c2)c(C#N)c1N ZINC000039955084 183024286 /nfs/dbraw/zinc/02/42/86/183024286.db2.gz BXPDRHIWWLDRAF-UHFFFAOYSA-N 0 0 310.307 3.580 40 30 DHEBRN CC(C)(C)n1nc(-c2cccc(C(F)(F)F)c2)c(C#N)c1N ZINC000039955195 183024483 /nfs/dbraw/zinc/02/44/83/183024483.db2.gz KLQDVTJTIWALHD-UHFFFAOYSA-N 0 0 308.307 3.778 40 30 DHEBRN C=CCc1ccccc1OCCn1c(C=O)nc2ccccc21 ZINC000041058286 183160924 /nfs/dbraw/zinc/16/09/24/183160924.db2.gz WKQDSYYSQJUZCC-UHFFFAOYSA-N 0 0 306.365 3.656 40 30 DHEBRN CCCCCCCCC[C@H](O)C#CC#C[C@@H](CC)OC(C)=O ZINC000043617259 183375941 /nfs/dbraw/zinc/37/59/41/183375941.db2.gz VAKXLUHTYNZAFY-RBUKOAKNSA-N 0 0 306.446 3.837 40 30 biogenic,in-vitro DHEBRN C=CCN1C(=O)/C(=C\c2ccc(OC(C)C)cc2)SC1=S ZINC000059255036 184135916 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307.934 3.727 40 30 DHEBRN O=C(Cc1ccccc1)O/N=C(\c1ccccc1)c1cccnc1 ZINC000012650607 563372326 /nfs/dbraw/zinc/37/23/26/563372326.db2.gz VGESRXQVSVEVRW-LSDHQDQOSA-N 0 0 316.360 3.620 40 30 DHEBRN C[C@]12CC[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000013818206 563390302 /nfs/dbraw/zinc/39/03/02/563390302.db2.gz GGQPTOITOZXLBE-QXROXWLYSA-N 0 0 306.421 3.827 40 30 DHEBRN O=C(C=CNc1ccncc1)c1ccc(Br)cc1 ZINC000032100171 563441154 /nfs/dbraw/zinc/44/11/54/563441154.db2.gz XQALVKFCXGAMIB-JXMROGBWSA-N 0 0 303.159 3.653 40 30 DHEBRN Cc1cccc(NC(=O)[C@]23CC[C@](C)(/C(=N/O)C2)C3(C)C)c1 ZINC000100867742 563455519 /nfs/dbraw/zinc/45/55/19/563455519.db2.gz VWCWMIWZTVRELG-JXOOJWAFSA-N 0 0 300.402 3.980 40 30 DHEBRN COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=N/O)C(=O)[C@]3(C)CC[C@H]21 ZINC000038170307 563460092 /nfs/dbraw/zinc/46/00/92/563460092.db2.gz CZHINTJOYWQKED-ILJXJZJPSA-N 0 0 313.397 3.561 40 30 DHEBRN N#Cc1c(Cl)nc2c(c1-c1cccc(Cl)c1)COCC2 ZINC000096511097 563486212 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563598681 /nfs/dbraw/zinc/59/86/81/563598681.db2.gz GXFQSDMTZOKJOD-UHFFFAOYSA-N 0 0 311.381 3.750 40 30 DHEBRN C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000224906158 563600774 /nfs/dbraw/zinc/60/07/74/563600774.db2.gz MNSITIQUAUNZKA-UHFFFAOYSA-N 0 0 305.374 3.515 40 30 DHEBRN C=CCSc1nnc(NC(=S)Nc2ccccc2)s1 ZINC000225723139 563604520 /nfs/dbraw/zinc/60/45/20/563604520.db2.gz RRRUWXCHIUUXRA-UHFFFAOYSA-N 0 0 308.457 3.625 40 30 DHEBRN Cc1ccc(Cn2c(C#N)cc(N)c2N2CCC[C@@H](C)C2)cc1 ZINC000225866066 563606780 /nfs/dbraw/zinc/60/67/80/563606780.db2.gz WSEQHFGKRFYPMP-OAHLLOKOSA-N 0 0 308.429 3.535 40 30 DHEBRN Cc1ccc(/N=C/c2ccc(O)cc2O)cc1Br ZINC000000342686 563607471 /nfs/dbraw/zinc/60/74/71/563607471.db2.gz HBVGEOMCHRZXMZ-LZYBPNLTSA-N 0 0 306.159 3.919 40 30 DHEBRN COc1cccc(/C=N/NC(=S)Nc2ccc(C)cc2C)c1 ZINC000003259888 563622252 /nfs/dbraw/zinc/62/22/52/563622252.db2.gz COWRKPQWTLZIQF-WOJGMQOQSA-N 0 0 313.426 3.633 40 30 DHEBRN Cc1cc(C)nc(N=NCc2ccc(N3CCCCC3)cc2)n1 ZINC000007890935 563625792 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ZINC000118915013 563689733 /nfs/dbraw/zinc/68/97/33/563689733.db2.gz MNGLXRPIUOWXPJ-XITMGRHOSA-N 0 0 314.469 3.674 40 30 DHEBRN C=C(C)[C@@H]1Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1 ZINC000049601464 563702406 /nfs/dbraw/zinc/70/24/06/563702406.db2.gz LBZMXGLPRHGPRE-YJYMSZOUSA-N 0 0 324.376 3.696 40 30 biogenic,in-vitro DHEBRN CCOc1cccc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000006357121 563716660 /nfs/dbraw/zinc/71/66/60/563716660.db2.gz ORXIJSVAVYDPJO-LICLKQGHSA-N 0 0 313.382 3.847 40 30 DHEBRN CCOc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297214 563716894 /nfs/dbraw/zinc/71/68/94/563716894.db2.gz FISPSSGJGKFRJX-AWQFTUOYSA-N 0 0 309.291 3.945 40 30 DHEBRN C=C1C(C(C)=O)[C@@H](c2ccccc2)NC(=O)N1c1ccccc1 ZINC000006272814 563716915 /nfs/dbraw/zinc/71/69/15/563716915.db2.gz BFYUTYLZYQVEIM-GOSISDBHSA-N 0 0 306.365 3.821 40 30 DHEBRN Cc1ccc(NN=C2C(=O)Nc3c2cc(F)cc3F)cc1Cl ZINC000223751540 563735995 /nfs/dbraw/zinc/73/59/95/563735995.db2.gz HJHSPNVBOCIRBZ-UHFFFAOYSA-N 0 0 321.714 3.695 40 30 DHEBRN 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C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccccc2C)cc1 ZINC000008104500 181526686 /nfs/dbraw/zinc/52/66/86/181526686.db2.gz DXXOTXUPHVDRDB-HNNXBMFYSA-N 0 0 311.381 3.966 40 30 DHEBRN CC(C)c1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3ncnn32)cc1 ZINC000014164843 181931775 /nfs/dbraw/zinc/93/17/75/181931775.db2.gz QGTXZLSSTHSYFU-KZULUSFZSA-N 0 0 322.412 3.670 40 30 DHEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000016892516 182062552 /nfs/dbraw/zinc/06/25/52/182062552.db2.gz HDZGEETZVVVWMI-NVNXTCNLSA-N 0 0 320.692 3.602 40 30 DHEBRN Cc1ccc2oc(=O)c(CC(=O)c3ccc(Cl)cc3)nc2c1 ZINC000101617530 193828897 /nfs/dbraw/zinc/82/88/97/193828897.db2.gz XQMPRRRVCCFMKA-ZROIWOOFSA-N 0 0 313.740 3.746 40 30 DHEBRN CCCCCCCCC[C@@H](O)C#CC#C[C@@H](CC)OC(C)=O ZINC000043617261 183375976 /nfs/dbraw/zinc/37/59/76/183375976.db2.gz VAKXLUHTYNZAFY-RTBURBONSA-N 0 0 306.446 3.837 40 30 DHEBRN CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@]1(c2ccccc2)CO1 ZINC000072208037 257128057 /nfs/dbraw/zinc/12/80/57/257128057.db2.gz 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WIZLUCSCPRUJAI-TYJAPOHBSA-N 0 0 319.364 3.630 40 30 DHEBRN CCOC(=O)c1ccccc1NC(=CC(=O)c1ccncc1)CC ZINC000408751506 257226911 /nfs/dbraw/zinc/22/69/11/257226911.db2.gz QKSQOYVKRVTNLH-SQFISAMPSA-N 0 0 324.380 3.847 40 30 DHEBRN Cc1ccc(C2=CC(=NNc3ccccc3C)C(=O)O2)cc1C ZINC000408725191 257227180 /nfs/dbraw/zinc/22/71/80/257227180.db2.gz IDLPCHSSGMCCHF-FXBPSFAMSA-N 0 0 306.365 3.978 40 30 DHEBRN CCCCCCCNC(=O)C(=O)Nc1c(C)cc(C)cc1C ZINC000408709249 257227854 /nfs/dbraw/zinc/22/78/54/257227854.db2.gz QULGDQLJSAQPBJ-UHFFFAOYSA-N 0 0 304.434 3.637 40 30 DHEBRN CCCCCCCCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000408710190 257227888 /nfs/dbraw/zinc/22/78/88/257227888.db2.gz ROQSMWAGUNAUPK-HZPDHXFCSA-N 0 0 310.482 3.548 40 30 DHEBRN CCn1c2ccccc2[nH]c1=NN=Cc1cccc(OC)c1OC ZINC000408692772 257228354 /nfs/dbraw/zinc/22/83/54/257228354.db2.gz VANVBYFKXYCTDE-XDHOZWIPSA-N 0 0 324.384 3.519 40 30 DHEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccc(F)cc1C ZINC000408706665 257228497 /nfs/dbraw/zinc/22/84/97/257228497.db2.gz CERGOQRHKYIIFA-UHFFFAOYSA-N 0 0 322.424 3.939 40 30 DHEBRN CCOc1cccc(C=NNc2nc3ccccc3n2CC)c1 ZINC000408692085 257228737 /nfs/dbraw/zinc/22/87/37/257228737.db2.gz DBZVIRBMXQSUIX-CPNJWEJPSA-N 0 0 308.385 3.901 40 30 DHEBRN N#Cc1ccccc1CO/N=C/c1ccc(Br)s1 ZINC000408594996 257229152 /nfs/dbraw/zinc/22/91/52/257229152.db2.gz VGAKTIADRDJHKM-LZYBPNLTSA-N 0 0 321.199 3.933 40 30 DHEBRN Cc1[nH]nc2c1C1=C(C(=O)CC(C)(C)C1)[C@H](c1ccc(O)cc1)N2 ZINC000016265969 331565980 /nfs/dbraw/zinc/56/59/80/331565980.db2.gz UVFVBJMANSIYPJ-KRWDZBQOSA-N 0 0 323.396 3.733 40 30 DHEBRN C=CCc1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1OC ZINC000224126270 332362082 /nfs/dbraw/zinc/36/20/82/332362082.db2.gz VEBSSORMYYUXCI-OAHLLOKOSA-N 0 0 309.409 3.957 40 30 DHEBRN CN1c2ccccc2/C(=N\c2cccc(Br)c2)C1=O ZINC000102925805 563871941 /nfs/dbraw/zinc/87/19/41/563871941.db2.gz HTUQDPIAMWTEDB-SAPNQHFASA-N 0 0 315.170 3.546 40 30 DHEBRN COc1ccc(Br)cc1/C=N/c1c(C)nn(C)c1C ZINC000002740677 563924408 /nfs/dbraw/zinc/92/44/08/563924408.db2.gz 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257223487 /nfs/dbraw/zinc/22/34/87/257223487.db2.gz PXOOWBZEAIQWGC-MFOYZWKCSA-N 0 0 318.716 3.785 40 30 DHEBRN CC(C)n1cc(CN=Nc2ncccc2[N+](=O)[O-])c2ccccc21 ZINC000409068977 257223611 /nfs/dbraw/zinc/22/36/11/257223611.db2.gz VBUDOILQGZLTRE-VXLYETTFSA-N 0 0 323.356 3.971 40 30 DHEBRN C=CCOc1cccc(/C=C2/C(=O)ON=C2c2ccccc2)c1 ZINC000409085238 257223735 /nfs/dbraw/zinc/22/37/35/257223735.db2.gz WVOPIBQYBFOKDU-GHRIWEEISA-N 0 0 305.333 3.596 40 30 DHEBRN Cc1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409037790 257224316 /nfs/dbraw/zinc/22/43/16/257224316.db2.gz TZOTWDRDWAMWJH-SWNXQHNESA-N 0 0 302.193 3.709 40 30 DHEBRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1ccco1 ZINC000408973501 257224688 /nfs/dbraw/zinc/22/46/88/257224688.db2.gz BEDSQLNBPBTSBC-LICLKQGHSA-N 0 0 310.313 3.741 40 30 DHEBRN COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1C ZINC000408931713 257225207 /nfs/dbraw/zinc/22/52/07/257225207.db2.gz PHXZVESMBYJSPM-XSFVSMFZSA-N 0 0 310.397 3.591 40 30 DHEBRN 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322.474 3.722 40 30 DHEBRN CC(=O)C(=NNc1c(Cl)cccc1Cl)N1CCCCC1 ZINC000006820466 181395145 /nfs/dbraw/zinc/39/51/45/181395145.db2.gz ZPGYMGMFVXJVNE-NBVRZTHBSA-N 0 0 314.216 3.794 40 30 DHEBRN C=C[C@@H](C)CCOC(=O)c1snnc1-c1ccc(OC)cc1 ZINC000223837506 201657551 /nfs/dbraw/zinc/65/75/51/201657551.db2.gz NWJBAKHQRABEJB-LLVKDONJSA-N 0 0 318.398 3.583 40 30 DHEBRN CC1=CC[C@H](CN=Nc2nnc3c4ccccc4[nH]c3n2)[C@@H](C)C1 ZINC000015015367 181983245 /nfs/dbraw/zinc/98/32/45/181983245.db2.gz IJKGOOMJKXQSSQ-QMBHURKLSA-N 0 0 320.400 3.896 40 30 DHEBRN COC(=O)Cc1nc2ccccc2nc1CC(=O)c1ccccc1 ZINC000016189797 182036339 /nfs/dbraw/zinc/03/63/39/182036339.db2.gz OSONOBUPMJIJCI-WJDWOHSUSA-N 0 0 320.348 3.515 40 30 DHEBRN Cc1ccc(S(=O)(=O)O/N=C2\C=C(C)CC(C)(C)C2)cc1 ZINC000016940138 182065026 /nfs/dbraw/zinc/06/50/26/182065026.db2.gz WAMVAWYMEOHYHL-SAPNQHFASA-N 0 0 307.415 3.823 40 30 DHEBRN C=C(C)C(C)(C)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016969412 182066857 /nfs/dbraw/zinc/06/68/57/182066857.db2.gz 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CCOC(=O)/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccccc1 ZINC000008653235 520394266 /nfs/dbraw/zinc/39/42/66/520394266.db2.gz GHYSXLNTBFADFP-JXAWBTAJSA-N 0 0 323.392 3.582 40 30 DHEBRN CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000020484425 523042174 /nfs/dbraw/zinc/04/21/74/523042174.db2.gz PVNYIAHBTBYESI-QGZVFWFLSA-N 0 0 312.344 3.688 40 30 DHEBRN CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(CC#N)cc1 ZINC000020456824 523049362 /nfs/dbraw/zinc/04/93/62/523049362.db2.gz RIYAXTROONBBDL-GOSISDBHSA-N 0 0 308.381 3.857 40 30 DHEBRN Ic1ccc(C=NNc2ccccc2)cc1 ZINC000032285645 563768927 /nfs/dbraw/zinc/76/89/27/563768927.db2.gz PENMUOGCVSTEEZ-XNTDXEJSSA-N 0 0 322.149 3.737 40 30 DHEBRN COc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000001297569 563280666 /nfs/dbraw/zinc/28/06/66/563280666.db2.gz YSKGZGCSCUCBQS-BOPFTXTBSA-N 0 0 316.430 3.879 40 30 DHEBRN COC(=O)c1ccccc1/C=C1\Cc2c(ccc3c2CCC3)C1=O ZINC000001647256 563289348 /nfs/dbraw/zinc/28/93/48/563289348.db2.gz TUWSHYVJCJVEQK-RVDMUPIBSA-N 0 0 318.372 3.784 40 30 DHEBRN CCc1ccc2c(c1)C(=NNc1ccc(C)c(Cl)c1)C(=O)N2 ZINC000008446016 563347053 /nfs/dbraw/zinc/34/70/53/563347053.db2.gz MYXZKMKTOAPROV-UHFFFAOYSA-N 0 0 313.788 3.979 40 30 DHEBRN CN(C)c1ccc(/C=N\N=C/c2ccccc2O)c(Cl)c1 ZINC000008627679 563348726 /nfs/dbraw/zinc/34/87/26/563348726.db2.gz GCQXCIKAYJTVEU-BJPQZVBLSA-N 0 0 301.777 3.565 40 30 DHEBRN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\N ZINC000010272297 563355310 /nfs/dbraw/zinc/35/53/10/563355310.db2.gz WTKFUDDFHUANII-OHCUZXKPSA-N 0 0 302.462 3.625 40 30 DHEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc12 ZINC000038194577 563422980 /nfs/dbraw/zinc/42/29/80/563422980.db2.gz HUEOCEUZVSQGLU-GRSHGNNSSA-N 0 0 322.324 3.598 40 30 DHEBRN O=C1C=Cc2ccccc2C1=NNc1ccc2ncsc2c1 ZINC000100844103 563454580 /nfs/dbraw/zinc/45/45/80/563454580.db2.gz NBBJJHUHGUTIAD-LVZFUZTISA-N 0 0 305.362 3.708 40 30 DHEBRN CCCCOc1ccc(NC(=O)[C@@](C)(CCC)OC)cc1C#N ZINC000225796984 563505625 /nfs/dbraw/zinc/50/56/25/563505625.db2.gz PTIBGRIGQMBWOS-GOSISDBHSA-N 0 0 318.417 3.881 40 30 DHEBRN O=[N+]([O-])c1cccc(/N=C\c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000100201509 563547564 /nfs/dbraw/zinc/54/75/64/563547564.db2.gz XRUSFKZQAMOBJA-NVNXTCNLSA-N 0 0 305.677 3.907 40 30 DHEBRN CCCCCCCCOc1ccc(C2=[NH+]CCCN2)c([O-])c1 ZINC000100932089 563554865 /nfs/dbraw/zinc/55/48/65/563554865.db2.gz CGAQQQOTXDGBLQ-UHFFFAOYSA-N 0 0 304.434 3.871 40 30 DHEBRN C=CCNC(CCC)=C1C(=O)CC(C[C@@H](C)SCC)CC1=O ZINC000102942045 563560303 /nfs/dbraw/zinc/56/03/03/563560303.db2.gz UACHLNGAWCADBL-KWCCSABGSA-N 0 0 323.502 3.896 40 30 DHEBRN CC(CC(=O)c1ccccc1)=Nc1noc(-c2ccccc2)n1 ZINC000104273020 563563844 /nfs/dbraw/zinc/56/38/44/563563844.db2.gz NIXOXVIZLVUXAA-OUKQBFOZSA-N 0 0 305.337 3.935 40 30 DHEBRN CC[C@@H](C)n1nc(OCc2ccccc2Cl)c(C#N)c1N ZINC000225833579 563580338 /nfs/dbraw/zinc/58/03/38/563580338.db2.gz RRLWCBMBHXZGHO-SNVBAGLBSA-N 0 0 304.781 3.540 40 30 DHEBRN CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O ZINC000118935624 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DHEBRN COc1ccc(/C=N\O)cc1OCc1ccc(F)cc1Cl ZINC000216802964 257230813 /nfs/dbraw/zinc/23/08/13/257230813.db2.gz XQBUEWZTEKEPQM-LSCVHKIXSA-N 0 0 309.724 3.875 40 30 DHEBRN O=[N+]([O-])c1ccc(N=CC=CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000104235615 257232484 /nfs/dbraw/zinc/23/24/84/257232484.db2.gz PDBPJXFXDXAUIZ-FANHHMOYSA-N 0 0 312.285 3.831 40 30 DHEBRN O=C1C[C@H](c2ccccc2F)CC2=N[C@H]3CCCC[C@H]3NC=C12 ZINC000250186423 257214174 /nfs/dbraw/zinc/21/41/74/257214174.db2.gz GOKJMAAKPXOLQQ-JLZZUVOBSA-N 0 0 312.388 3.512 40 30 DHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc([N+](=O)[O-])cc1 ZINC000100363006 257272808 /nfs/dbraw/zinc/27/28/08/257272808.db2.gz DMUBVQPUGRUZMJ-VWCPWKCOSA-N 0 0 300.358 3.916 40 30 DHEBRN F[C@H]([C@H](F)OC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)F ZINC000299888816 334258574 /nfs/dbraw/zinc/25/85/74/334258574.db2.gz YTNPBFNSRQOMMM-RBVZJJKUSA-N 0 0 300.067 3.692 40 30 DHEBRN C=CCSc1nnc(NC(=O)CCc2ccccc2F)s1 ZINC000019165323 519085644 /nfs/dbraw/zinc/08/56/44/519085644.db2.gz 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C=C(C)[C@H]1CC=C(C)/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000031689745 563440571 /nfs/dbraw/zinc/44/05/71/563440571.db2.gz LQTCWPVRCJSHCG-DVEDPGPFSA-N 0 0 318.442 3.562 40 30 DHEBRN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C ZINC000095869842 563530908 /nfs/dbraw/zinc/53/09/08/563530908.db2.gz DLTWUXUDIFVVOM-OSFPVTNASA-N 0 0 314.469 3.530 40 30 DHEBRN CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000118922966 563593328 /nfs/dbraw/zinc/59/33/28/563593328.db2.gz BNMVSRBDDVVIDU-YLQUGHGXSA-N 0 0 316.441 3.712 40 30 DHEBRN C=CCN(c1ccccc1C)S(=O)(=O)c1ccc(F)cc1 ZINC000224906065 563600698 /nfs/dbraw/zinc/60/06/98/563600698.db2.gz ZFTSENBTGUXXTN-UHFFFAOYSA-N 0 0 305.374 3.515 40 30 DHEBRN Cc1cnc(C(=O)N[C@@H]2CCCc3sc(Cl)cc32)cn1 ZINC000329226976 563605412 /nfs/dbraw/zinc/60/54/12/563605412.db2.gz HTBKFOOBIXRDMD-SNVBAGLBSA-N 0 0 307.806 3.882 40 30 DHEBRN CN1C2=C(C(=O)CCC2)C(c2ccccc2)C2=C1CCCC2=O ZINC000000792188 563611241 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563676804 /nfs/dbraw/zinc/67/68/04/563676804.db2.gz GZTBZSIOMIRWOF-UHFFFAOYSA-N 0 0 321.405 3.986 40 30 DHEBRN CC(C)(C)n1nc(OCc2cccc3ccccc32)c(C#N)c1N ZINC000225835712 563764036 /nfs/dbraw/zinc/76/40/36/563764036.db2.gz SEYMKAZMNXPRQQ-UHFFFAOYSA-N 0 0 320.396 3.824 40 30 DHEBRN Cc1ccccc1Cn1c(C#N)cc(N)c1N1CCC(C)CC1 ZINC000225866686 563765217 /nfs/dbraw/zinc/76/52/17/563765217.db2.gz XUIBPFZSCFTFNL-UHFFFAOYSA-N 0 0 308.429 3.535 40 30 DHEBRN N#Cc1cc(N)c(N2CCCCCC2)n1Cc1ccc(F)cc1 ZINC000225872721 563765833 /nfs/dbraw/zinc/76/58/33/563765833.db2.gz QBOGQSBDQOWYIW-UHFFFAOYSA-N 0 0 312.392 3.510 40 30 DHEBRN CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccc(Cl)cc1 ZINC000033797815 563770053 /nfs/dbraw/zinc/77/00/53/563770053.db2.gz TXUWIICHXQCPRC-CYVLTUHYSA-N 0 0 317.772 3.964 40 30 DHEBRN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3O)S2)c(C)c1 ZINC000059459398 563771053 /nfs/dbraw/zinc/77/10/53/563771053.db2.gz PWRNVYARKMWEIU-YBEGLDIGSA-N 0 0 324.405 3.901 40 30 DHEBRN C[C@H](C=C1CCN(C(=O)OCc2ccccc2)CC1)[C@H](C)C=O ZINC000257334988 563793048 /nfs/dbraw/zinc/79/30/48/563793048.db2.gz YICXDPREEXFPFI-HZPDHXFCSA-N 0 0 315.413 3.817 40 30 DHEBRN C[C@@H](C=O)[C@H](C)C=C1CCN(C(=O)OCc2ccccc2)CC1 ZINC000257334986 563793136 /nfs/dbraw/zinc/79/31/36/563793136.db2.gz YICXDPREEXFPFI-CVEARBPZSA-N 0 0 315.413 3.817 40 30 DHEBRN C=CCSc1nnc(NC(=O)/C=C/c2ccc(C)cc2)s1 ZINC000007594161 563832075 /nfs/dbraw/zinc/83/20/75/563832075.db2.gz WZPDNDKCFKPUMJ-CMDGGOBGSA-N 0 0 317.439 3.777 40 30 DHEBRN CCCCCCCNC(=O)CCC(=O)NCCCCCCC ZINC000100050034 563844245 /nfs/dbraw/zinc/84/42/45/563844245.db2.gz UVEFNATYGTXKOS-UHFFFAOYSA-N 0 0 312.498 3.940 40 30 DHEBRN C#CCOC(=O)c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000216800781 563855617 /nfs/dbraw/zinc/85/56/17/563855617.db2.gz CVKBXZGRYGRRQU-UHFFFAOYSA-N 0 0 300.741 3.709 40 30 DHEBRN C=CC[C@@H](OC(=O)Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000002042311 563896248 /nfs/dbraw/zinc/89/62/48/563896248.db2.gz UAPOBXDQOKNTIO-MRXNPFEDSA-N 0 0 310.349 3.818 40 30 DHEBRN C#CCOc1ccc(C(=S)N2CCC(C)CC2)cc1Cl ZINC000107623746 563923425 /nfs/dbraw/zinc/92/34/25/563923425.db2.gz VCLKNKRASSQWCD-UHFFFAOYSA-N 0 0 307.846 3.759 40 30 DHEBRN CCN1c2ccccc2C=C/C1=C\C=C1\C=C([N+](=O)[O-])C=CC1=O ZINC000135592612 563924693 /nfs/dbraw/zinc/92/46/93/563924693.db2.gz NPKXHGFROIMCTD-JLZGHWJTSA-N 0 0 320.348 3.650 40 30 DHEBRN CCC[C@](C)(OC)C(=O)Nc1ccc(O[C@H](C)CC)cc1C#N ZINC000225797398 563938788 /nfs/dbraw/zinc/93/87/88/563938788.db2.gz CUXGINDPMQQRHK-ACJLOTCBSA-N 0 0 318.417 3.879 40 30 DHEBRN CO[C@](C)(CC(C)C)C(=O)Nc1ccc(OC(C)C)cc1C#N ZINC000225793715 563938824 /nfs/dbraw/zinc/93/88/24/563938824.db2.gz IBEBBBZWGSAMAX-GOSISDBHSA-N 0 0 318.417 3.735 40 30 DHEBRN N#Cc1c(N)n(Cc2ccccc2Cl)nc1Cc1ccccc1 ZINC000225839365 563939033 /nfs/dbraw/zinc/93/90/33/563939033.db2.gz FRGPLGOVCODAOQ-UHFFFAOYSA-N 0 0 322.799 3.629 40 30 DHEBRN CCCC(=O)Nc1c(C)cc2nc(N=NC(C)C)sc2c1C ZINC000072228555 563959825 /nfs/dbraw/zinc/95/98/25/563959825.db2.gz BATLTMAHVNTQAU-UHFFFAOYSA-N 0 0 318.446 4.459 40 30 DHEBRN CC(=O)Nc1ccc(Nc2cc(C3CC3)nc(NC3CC3)n2)cc1 ZINC000328961426 563959957 /nfs/dbraw/zinc/95/99/57/563959957.db2.gz BCPNCWLBEFJRHA-UHFFFAOYSA-N 0 0 323.400 4.280 40 30 DHEBRN Cc1[nH]c2ccccc2c1-c1c(C#N)c(N)nc2c1CCCC2 ZINC000408980741 563960448 /nfs/dbraw/zinc/96/04/48/563960448.db2.gz SVBKMKNMHGASOS-UHFFFAOYSA-N 0 0 302.381 3.871 40 30 DHEBRN CC[C@H](C)Sc1nc(N)c(C#N)c(Cc2ccc(C)cc2)n1 ZINC000223672211 568418221 /nfs/dbraw/zinc/41/82/21/568418221.db2.gz SWVRYUCONMEEKJ-LBPRGKRZSA-N 0 0 312.442 3.720 40 30 DHEBRN C=CCOc1ccc(NC(=S)NCCc2ccccc2)cc1 ZINC000225282547 1018432330 /nfs/dbraw/zinc/43/23/30/1018432330.db2.gz WIIKHLFOCJMEEQ-UHFFFAOYSA-N 0 0 312.438 3.781 40 30 DHEBRN N#Cc1ccccc1CSc1nnc(Cc2ccccc2)[nH]1 ZINC000007604771 1019041312 /nfs/dbraw/zinc/04/13/12/1019041312.db2.gz JMXFAUFPNSOQDC-UHFFFAOYSA-N 0 0 306.394 3.559 40 30 DHEBRN COC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000169795728 197758772 /nfs/dbraw/zinc/75/87/72/197758772.db2.gz WMYZEVQMEXBCBO-UHFFFAOYSA-N 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Cc1cccc(C2C=C(O)C(c3nc4ccccc4[nH]3)C(O)=C2)c1 ZINC000009287725 181611765 /nfs/dbraw/zinc/61/17/65/181611765.db2.gz BLUUYJAKOVYMRA-UHFFFAOYSA-N 0 0 318.376 3.760 40 30 DHEBRN Cc1ccc2[nH]c(Sc3ccc([N+](=O)[O-])cc3C#N)nc2c1 ZINC000016348229 182042064 /nfs/dbraw/zinc/04/20/64/182042064.db2.gz QWFRTCPIIBOQGW-UHFFFAOYSA-N 0 0 310.338 3.802 40 30 DHEBRN Brc1ccccc1C/N=C/c1ccc2c(c1)OCO2 ZINC000017885616 182087255 /nfs/dbraw/zinc/08/72/55/182087255.db2.gz FVNDILCOZWHUCC-CAOOACKPSA-N 0 0 318.170 3.797 40 30 DHEBRN Cc1ccc(N=CC2=CC(=[NH+][N-]c3nonc3N)C=CC2=O)cc1 ZINC000017996057 182088806 /nfs/dbraw/zinc/08/88/06/182088806.db2.gz ICTZVTHAZQSWAK-HWEFLWFZSA-N 0 0 322.328 3.832 40 30 DHEBRN C=CCNC(=O)c1ccc(CN2CCCc3ccccc32)cc1 ZINC000022521436 182325223 /nfs/dbraw/zinc/32/52/23/182325223.db2.gz NVKQPMUULBEIPW-UHFFFAOYSA-N 0 0 306.409 3.555 40 30 DHEBRN COc1cccc(C=NN=c2[nH]c3ccccc3s2)c1OC ZINC000031628514 182618180 /nfs/dbraw/zinc/61/81/80/182618180.db2.gz MWDQRPBZVAXNHH-YVLHZVERSA-N 0 0 313.382 3.760 40 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LPZZHNYJUHJMLH-HIPMGEKLSA-N 0 0 314.345 3.613 40 30 DHEBRN CCCCCCCNC(=O)C(=O)Nc1ccc(Cl)cc1F ZINC000408708129 257227913 /nfs/dbraw/zinc/22/79/13/257227913.db2.gz VEGSBVXNLNEMKP-UHFFFAOYSA-N 0 0 314.788 3.504 40 30 DHEBRN C=CCc1cc(C(=O)Nc2cc(C)ccc2OC)ccc1OC ZINC000408705603 257228654 /nfs/dbraw/zinc/22/86/54/257228654.db2.gz JNCDAVVYJRHXHP-UHFFFAOYSA-N 0 0 311.381 3.993 40 30 DHEBRN C#CCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)c1ccc(C)cc1 ZINC000408691887 257228776 /nfs/dbraw/zinc/22/87/76/257228776.db2.gz WGBLUPQABXKUSH-CSKARUKUSA-N 0 0 321.332 3.811 40 30 DHEBRN Cc1ccc(-n2ncc(C#N)c2C(=O)c2ccc(F)cc2)c(C)c1 ZINC000409417704 332838964 /nfs/dbraw/zinc/83/89/64/332838964.db2.gz LERDFLSDXXNCEI-UHFFFAOYSA-N 0 0 319.339 3.731 40 30 DHEBRN c1nc(N=NCCc2ccccc2)n(CCCc2ccccc2)n1 ZINC000095116143 518404001 /nfs/dbraw/zinc/40/40/01/518404001.db2.gz VRGFXOBAPMCQEF-KGENOOAVSA-N 0 0 319.412 3.551 40 30 DHEBRN CC[C@H](C)C=C(C)C=CC(=O)Cc1cc(O)c(C)c(O)c1C=O ZINC000013485075 523821270 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/nfs/dbraw/zinc/22/90/65/257229065.db2.gz GYCCLFCCQGQMSR-LPYMAVHISA-N 0 0 323.371 3.848 40 30 DHEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000408571065 257229676 /nfs/dbraw/zinc/22/96/76/257229676.db2.gz NFHMEUXXRGYHLO-GOSISDBHSA-N 0 0 320.348 3.589 40 30 DHEBRN C=CCOc1ccc(C(=S)NCc2cccc(OC)c2)cc1 ZINC000408578853 257229794 /nfs/dbraw/zinc/22/97/94/257229794.db2.gz ZVMHOKUOIVLSDZ-UHFFFAOYSA-N 0 0 313.422 3.725 40 30 DHEBRN Oc1ccc(/N=C/c2ccccc2I)cc1 ZINC000408553071 257230285 /nfs/dbraw/zinc/23/02/85/257230285.db2.gz WSOOIZADHYWULQ-OQLLNIDSSA-N 0 0 323.133 3.747 40 30 DHEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CCC)C1=O ZINC000408531064 257230303 /nfs/dbraw/zinc/23/03/03/257230303.db2.gz LURIZPYXNNNZKV-KAMYIIQDSA-N 0 0 303.383 3.698 40 30 DHEBRN CCN(CC#N)c1ccc(/C=N\c2ccc(OC)cc2OC)cc1 ZINC000104206323 257232450 /nfs/dbraw/zinc/23/24/50/257232450.db2.gz ZSIPJXTUXRXZBN-STZFKDTASA-N 0 0 323.396 3.804 40 30 DHEBRN CC1=Cc2nc3ccccc3n2C(=O)C1=NNc1ccccc1 ZINC000104230360 257232610 /nfs/dbraw/zinc/23/26/10/257232610.db2.gz HHWZUURQVQDYFF-HEHNFIMWSA-N 0 0 302.337 3.562 40 30 DHEBRN CCCCc1nc(SCc2ccccc2C)nc(N)c1C#N ZINC000225892943 517575205 /nfs/dbraw/zinc/57/52/05/517575205.db2.gz WHRUXJVLSQUNRH-UHFFFAOYSA-N 0 0 312.442 3.874 40 30 DHEBRN C=C(C)COc1cccc(C(=O)NCc2ccc(OC)cc2)c1 ZINC000008570648 518618913 /nfs/dbraw/zinc/61/89/13/518618913.db2.gz SHSFHOGUHWPOHC-UHFFFAOYSA-N 0 0 311.381 3.580 40 30 DHEBRN C=C(C)[C@H]1CC=C(C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000016932918 518645534 /nfs/dbraw/zinc/64/55/34/518645534.db2.gz LQTCWPVRCJSHCG-HEWTWTGNSA-N 0 0 318.442 3.562 40 30 DHEBRN C=CCn1c(=O)c2ccccc2nc1SCCc1ccccc1 ZINC000026947551 519160702 /nfs/dbraw/zinc/16/07/02/519160702.db2.gz AVSHQCQSWNZRBS-UHFFFAOYSA-N 0 0 322.433 3.917 40 30 DHEBRN CCCCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840808 519988488 /nfs/dbraw/zinc/98/84/88/519988488.db2.gz TVIMZSOUQXNWHO-UHFFFAOYSA-N 0 0 302.455 3.584 40 30 endogenous,in-man DHEBRN O=C1/C(=C\c2ccco2)C[C@@H]2C[C@H]1C/C(=C/c1ccco1)C2=O ZINC000032612011 526947828 /nfs/dbraw/zinc/94/78/28/526947828.db2.gz YNULTRHQOASKMT-MZDJNKSPSA-N 0 0 308.333 3.908 40 30 DHEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000016892065 527628112 /nfs/dbraw/zinc/62/81/12/527628112.db2.gz ZPQURSDVJWZXLQ-FKJILZIQSA-N 0 0 324.292 3.799 40 30 DHEBRN COc1cc(C=C2CCC(C(=O)C(F)(F)F)=C2O)ccc1O ZINC000107758276 563924548 /nfs/dbraw/zinc/92/45/48/563924548.db2.gz DEXPWXJPQJIOHA-NHZNEZGNSA-N 0 0 314.259 3.522 40 30 DHEBRN C[C@H](C#N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000001633581 563288526 /nfs/dbraw/zinc/28/85/26/563288526.db2.gz CWCRFKFOZXOPKE-CYBMUJFWSA-N 0 0 310.378 3.505 40 30 DHEBRN COC(=O)c1ccccc1/C=C1\Cc2cc3c(cc2C1=O)CCC3 ZINC000001855535 563296548 /nfs/dbraw/zinc/29/65/48/563296548.db2.gz BTPLNWCEBSXYRP-LICLKQGHSA-N 0 0 318.372 3.784 40 30 DHEBRN CCCCCCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003188534 563323252 /nfs/dbraw/zinc/32/32/52/563323252.db2.gz VXOHTPGKCYCCNA-UHFFFAOYSA-N 0 0 318.373 3.941 40 30 DHEBRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003849679 563325543 /nfs/dbraw/zinc/32/55/43/563325543.db2.gz CKAXZOYFIHQCBN-BNGGPYSISA-N 0 0 316.485 3.754 40 30 DHEBRN CC(C)(C)c1ccc(/C=N\N2CCN(c3ccccn3)CC2)cc1 ZINC000012381700 563367810 /nfs/dbraw/zinc/36/78/10/563367810.db2.gz XRVQYYVEBAKVRG-JWGURIENSA-N 0 0 322.456 3.535 40 30 DHEBRN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1ccccc1Cl ZINC000013226917 563380332 /nfs/dbraw/zinc/38/03/32/563380332.db2.gz QICJHDPBDIDIKY-LBPRGKRZSA-N 0 0 309.756 3.717 40 30 DHEBRN CC(=O)Nc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000031601757 563440372 /nfs/dbraw/zinc/44/03/72/563440372.db2.gz QTTRUZMZMHQLEN-YVLHZVERSA-N 0 0 310.382 3.701 40 30 DHEBRN COc1cc(Cl)cc(N(O)C(C)=O)c1OCc1ccccc1 ZINC000001633430 563522689 /nfs/dbraw/zinc/52/26/89/563522689.db2.gz WEEUETMIMZXYHL-UHFFFAOYSA-N 0 0 321.760 3.670 40 30 DHEBRN O=C(Nc1cccc(C(F)(F)F)c1)C(F)(F)OC(F)(F)F ZINC000100937399 563554668 /nfs/dbraw/zinc/55/46/68/563554668.db2.gz SRJLZFKEGCIKRB-UHFFFAOYSA-N 0 0 323.139 3.773 40 30 DHEBRN FC1(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000104037545 563561648 /nfs/dbraw/zinc/56/16/48/563561648.db2.gz WDXFZSLMIIPQCF-UHFFFAOYSA-N 0 0 316.041 3.743 40 30 DHEBRN C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@@]2(C)C[C@@H](O)C(=C)CC[C@H]1O ZINC000049601400 563581272 /nfs/dbraw/zinc/58/12/72/563581272.db2.gz GOGZROZDRLVTLW-LYYGHALDSA-N 0 0 322.489 3.588 40 30 biogenic,in-vitro DHEBRN C=CCN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000224682213 563598221 /nfs/dbraw/zinc/59/82/21/563598221.db2.gz OFRUZNBPDNVUTC-UHFFFAOYSA-N 0 0 315.438 3.993 40 30 DHEBRN C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(F)cc1 ZINC000224911469 563600609 /nfs/dbraw/zinc/60/06/09/563600609.db2.gz QXMLFVNECFSDIO-UHFFFAOYSA-N 0 0 319.401 3.824 40 30 DHEBRN C=CCOc1ccc(N(CC)S(=O)(=O)c2cccs2)cc1 ZINC000225142778 563603761 /nfs/dbraw/zinc/60/37/61/563603761.db2.gz PGNTVQXPUSCDTM-UHFFFAOYSA-N 0 0 323.439 3.528 40 30 DHEBRN C=CCOc1cccc(NC(=S)NCc2cccc(F)c2)c1 ZINC000225837431 563604793 /nfs/dbraw/zinc/60/47/93/563604793.db2.gz KXZHETUPZWJYEE-UHFFFAOYSA-N 0 0 316.401 3.877 40 30 DHEBRN CCN(CC)c1c(N)cc(C#N)n1Cc1cccc2ccccc21 ZINC000225864331 563606980 /nfs/dbraw/zinc/60/69/80/563606980.db2.gz ZWJYSGOOQMJDOM-UHFFFAOYSA-N 0 0 318.424 3.990 40 30 DHEBRN CN1c2ccccc2S/C1=C\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100503348 563632101 /nfs/dbraw/zinc/63/21/01/563632101.db2.gz CZZYYFISCHJWRI-YBEGLDIGSA-N 0 0 312.350 3.861 40 30 DHEBRN C#CCOc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1 ZINC000206474464 563647075 /nfs/dbraw/zinc/64/70/75/563647075.db2.gz MAPDGEDTOVVEOW-XMHGGMMESA-N 0 0 316.360 3.505 40 30 DHEBRN CCCCCCCCNC(=O)C(=O)Nc1c(C)cccc1C ZINC000111501233 563650002 /nfs/dbraw/zinc/65/00/02/563650002.db2.gz JJDHEGASHUDMLF-UHFFFAOYSA-N 0 0 304.434 3.719 40 30 DHEBRN FC(F)(F)c1ccc([C@@H](OC[C@@H]2CO2)C(F)(F)F)cc1 ZINC000095096054 563655064 /nfs/dbraw/zinc/65/50/64/563655064.db2.gz TUWBKZYGXGVLPL-VHSXEESVSA-N 0 0 300.198 3.724 40 30 DHEBRN COc1ccc(C2(/N=C/c3c(C)nc4ccccn34)CC2)cc1 ZINC000013536045 563659609 /nfs/dbraw/zinc/65/96/09/563659609.db2.gz JFQYEWOIQHARLW-DEDYPNTBSA-N 0 0 305.381 3.760 40 30 DHEBRN C[C@@H](C#N)CN1N=C(C(C)(C)C)Cn2c(cc3ccccc32)C1=O ZINC000013564670 563660361 /nfs/dbraw/zinc/66/03/61/563660361.db2.gz ZXFJOIRUEIBWRB-ZDUSSCGKSA-N 0 0 322.412 3.659 40 30 DHEBRN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)[O-])C2 ZINC000049171979 563700985 /nfs/dbraw/zinc/70/09/85/563700985.db2.gz YKAJAYKUBHDZPJ-HOTGVXAUSA-N 0 0 312.413 3.513 40 30 biogenic,in-vitro DHEBRN Cc1ccc(Cl)cc1NN=C1C(=O)Nc2c1cccc2F ZINC000223759470 563735766 /nfs/dbraw/zinc/73/57/66/563735766.db2.gz JFBBQOKZQWLUPI-UHFFFAOYSA-N 0 0 303.724 3.556 40 30 DHEBRN CC(C)c1ccc(NN=C2c3cc(F)cc(F)c3NC2=O)cc1 ZINC000223751924 563735855 /nfs/dbraw/zinc/73/58/55/563735855.db2.gz UOYYLTRGUCSANR-UHFFFAOYSA-N 0 0 315.323 3.857 40 30 DHEBRN N#Cc1c(N)n(Cc2ccccc2Cl)nc1C1CCCC1 ZINC000225839282 563764826 /nfs/dbraw/zinc/76/48/26/563764826.db2.gz CTOXHSZMTLXOJZ-UHFFFAOYSA-N 0 0 300.793 3.696 40 30 DHEBRN CC(C)(C)Oc1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225875511 563765883 /nfs/dbraw/zinc/76/58/83/563765883.db2.gz VNINPKXGWNTTOZ-UHFFFAOYSA-N 0 0 303.793 3.821 40 30 DHEBRN C=CCNC(=S)Nc1ccc(Br)c(Cl)c1 ZINC000013840879 563839453 /nfs/dbraw/zinc/83/94/53/563839453.db2.gz GZXUUSHYFMNLOE-UHFFFAOYSA-N 0 0 305.628 3.575 40 30 DHEBRN C=CCN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2[nH]1 ZINC000000301710 563840659 /nfs/dbraw/zinc/84/06/59/563840659.db2.gz QHLVXPPUVVNGTN-UHFFFAOYSA-N 0 0 317.396 3.627 40 30 DHEBRN CCOc1cc(C#N)cc(N)c1OCc1ccccc1Cl ZINC000223706203 563863596 /nfs/dbraw/zinc/86/35/96/563863596.db2.gz LNJLWLKLZHRILD-UHFFFAOYSA-N 0 0 302.761 3.772 40 30 DHEBRN C=CCSc1ccccc1C(=O)NCc1ccc(OC)cc1 ZINC000219800034 563869147 /nfs/dbraw/zinc/86/91/47/563869147.db2.gz ADLDDSNRSDABFF-UHFFFAOYSA-N 0 0 313.422 3.903 40 30 DHEBRN CN1CCCCC/C1=N/c1ccc(Br)cc1C#N ZINC000100514434 563877560 /nfs/dbraw/zinc/87/75/60/563877560.db2.gz NDEBTOXLDVZYGZ-VKAVYKQESA-N 0 0 306.207 3.857 40 30 DHEBRN CC(C)Oc1ccc(C=NNc2nc3ccccc3n2C)c(O)c1 ZINC000007343450 563922009 /nfs/dbraw/zinc/92/20/09/563922009.db2.gz PAUUEZUOHZIOIZ-YBFXNURJSA-N 0 0 324.384 3.512 40 30 DHEBRN C=CCOc1ccc(C(=S)N2CCC(C)CC2)cc1OC ZINC000033618489 563923016 /nfs/dbraw/zinc/92/30/16/563923016.db2.gz JJGSDVZELSQFSE-UHFFFAOYSA-N 0 0 305.443 3.667 40 30 DHEBRN CCN1c2ccccc2C=C/C1=C\C=C1/C=C([N+](=O)[O-])C=CC1=O ZINC000036136940 563924606 /nfs/dbraw/zinc/92/46/06/563924606.db2.gz NPKXHGFROIMCTD-FAYHMPLTSA-N 0 0 320.348 3.650 40 30 DHEBRN C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H](O)C(=C)CC[C@@H]1O ZINC000253372766 563925051 /nfs/dbraw/zinc/92/50/51/563925051.db2.gz GOGZROZDRLVTLW-PKRADWSKSA-N 0 0 322.489 3.588 40 30 biogenic,in-vitro DHEBRN Cc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3C#N)c2c1 ZINC000008703004 563927563 /nfs/dbraw/zinc/92/75/63/563927563.db2.gz KADVNGROTHAYCV-UHFFFAOYSA-N 0 0 320.352 3.911 40 30 DHEBRN CC[C@@H]1CCCCN1c1nn(-c2ccccc2Cl)nc1C#N ZINC000256045765 563928012 /nfs/dbraw/zinc/92/80/12/563928012.db2.gz AXORZKUJFKJLNF-GFCCVEGCSA-N 0 0 315.808 3.561 40 30 DHEBRN CC[C@H]1CCCCN1c1nn(-c2cccc(Cl)c2)nc1C#N ZINC000256046845 563928023 /nfs/dbraw/zinc/92/80/23/563928023.db2.gz IKNHCZULFBWLGV-ZDUSSCGKSA-N 0 0 315.808 3.561 40 30 DHEBRN CC[C@@H]1CCCCN1c1nn(-c2cccc(C)c2C)nc1C#N ZINC000256048561 563928043 /nfs/dbraw/zinc/92/80/43/563928043.db2.gz UJJVKPKBQOOORO-OAHLLOKOSA-N 0 0 309.417 3.525 40 30 DHEBRN Cc1ccc(Cn2c(C#N)cc(N)c2N2CCC[C@H](C)C2)cc1 ZINC000260825956 563929211 /nfs/dbraw/zinc/92/92/11/563929211.db2.gz WSEQHFGKRFYPMP-HNNXBMFYSA-N 0 0 308.429 3.535 40 30 DHEBRN CCCCOc1ccc(NC(=O)[C@](C)(CCC)OC)c(C#N)c1 ZINC000225797306 563938832 /nfs/dbraw/zinc/93/88/32/563938832.db2.gz HACLQNDPOHHTLS-SFHVURJKSA-N 0 0 318.417 3.881 40 30 DHEBRN N#Cc1cc(N)c(Cc2ccccc2)n1Cc1cccc(F)c1 ZINC000225854953 563938971 /nfs/dbraw/zinc/93/89/71/563938971.db2.gz WZTNVBFGAYXLOO-UHFFFAOYSA-N 0 0 305.356 3.720 40 30 DHEBRN CCCOc1ccc(NC(=O)[C@](C)(CC)OCCC)cc1C#N ZINC000225839188 563939027 /nfs/dbraw/zinc/93/90/27/563939027.db2.gz MZDQRTIUCAMNKL-SFHVURJKSA-N 0 0 318.417 3.881 40 30 DHEBRN Cc1cc2nc(N=NC(C)C)sc2c(C)c1NC(=O)C(C)C ZINC000072228562 563959687 /nfs/dbraw/zinc/95/96/87/563959687.db2.gz OCQXKCHKOQPTIQ-UHFFFAOYSA-N 0 0 318.446 4.315 40 30 DHEBRN COc1ccc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1 ZINC000408978814 563960477 /nfs/dbraw/zinc/96/04/77/563960477.db2.gz KKNZJFZSFQXLGB-UHFFFAOYSA-N 0 0 301.349 3.878 40 30 DHEBRN CCCCSc1nc(N)c(C#N)c(Cc2cccc(F)c2)n1 ZINC000223676523 568418233 /nfs/dbraw/zinc/41/82/33/568418233.db2.gz MJJQUIZWKKHQRM-UHFFFAOYSA-N 0 0 316.405 3.553 40 30 DHEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccc(C)cc1 ZINC000105453402 1021285720 /nfs/dbraw/zinc/28/57/20/1021285720.db2.gz NSHNGSJSRPMDEA-UHFFFAOYSA-N 0 0 304.434 3.800 40 30 DHEBRN N#CCc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1 ZINC000225304733 201693654 /nfs/dbraw/zinc/69/36/54/201693654.db2.gz MINZNBJXTVZACT-UHFFFAOYSA-N 0 0 315.829 3.893 40 30 DHEBRN CC(C)(C)OC(=O)N1CCC(C#N)(c2cccc(F)c2)CC1 ZINC000079030650 185147449 /nfs/dbraw/zinc/14/74/49/185147449.db2.gz VTSYCTCVAHRDBB-UHFFFAOYSA-N 0 0 304.365 3.618 40 30 DHEBRN Cc1cccc(Cc2nn(Cc3ccccc3C)c(N)c2C#N)c1 ZINC000225844217 201753864 /nfs/dbraw/zinc/75/38/64/201753864.db2.gz QNPCFIANXLIOAW-UHFFFAOYSA-N 0 0 316.408 3.593 40 30 DHEBRN N#Cc1c(N)n(Cc2ccc(Cl)cc2)nc1Cc1ccccc1 ZINC000225840182 201755155 /nfs/dbraw/zinc/75/51/55/201755155.db2.gz YWIXUXFFHGIAKD-UHFFFAOYSA-N 0 0 322.799 3.629 40 30 DHEBRN CCCCOc1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225874428 201759093 /nfs/dbraw/zinc/75/90/93/201759093.db2.gz OOJMGKREWKOINQ-UHFFFAOYSA-N 0 0 303.793 3.823 40 30 DHEBRN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=CO)c1ccccc1 ZINC000003846422 181049154 /nfs/dbraw/zinc/04/91/54/181049154.db2.gz HFGGIUMQUFGSLF-NRSFXHEJSA-N 0 0 302.414 3.973 40 30 DHEBRN C=CCNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc21 ZINC000004129626 181077615 /nfs/dbraw/zinc/07/76/15/181077615.db2.gz ZLXKREAEWOEZFS-UHFFFAOYSA-N 0 0 318.376 3.826 40 30 DHEBRN C/N=C1\S/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)N1C ZINC000004545352 181123102 /nfs/dbraw/zinc/12/31/02/181123102.db2.gz HFUQHIZETSDVFF-WZMAMLOKSA-N 0 0 316.357 3.618 40 30 DHEBRN COC1=CC2=CC(=O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000004727024 181142892 /nfs/dbraw/zinc/14/28/92/181142892.db2.gz AUFJJDNCJZQOKS-ZESOOZHZSA-N 0 0 314.425 3.838 40 30 in-vitro DHEBRN COc1cccc(C=NNc2ccccc2C(F)(F)F)c1O ZINC000004934177 181175115 /nfs/dbraw/zinc/17/51/15/181175115.db2.gz XJFGAGYTQSLZEG-DJKKODMXSA-N 0 0 310.275 3.866 40 30 DHEBRN Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC#N)cc1 ZINC000004959635 181179691 /nfs/dbraw/zinc/17/96/91/181179691.db2.gz ZDKMHAXUGUKNCF-UHFFFAOYSA-N 0 0 320.421 3.782 40 30 DHEBRN COc1ccc(C(=O)/C=C/c2cc(Cl)c(O)c(OC)c2)cc1 ZINC000005128830 181207054 /nfs/dbraw/zinc/20/70/54/181207054.db2.gz ROIWJFVIDAOOLM-FPYGCLRLSA-N 0 0 318.756 3.959 40 30 DHEBRN COc1ccc(-c2c(C#N)c(=S)[nH]c3c2C(=O)CCC3)cc1 ZINC000005513976 181252688 /nfs/dbraw/zinc/25/26/88/181252688.db2.gz APDQVVRTNLJPND-UHFFFAOYSA-N 0 0 310.378 3.810 40 30 DHEBRN 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O=C1C=CC(=NNc2ccccc2C(F)(F)F)c2cccnc21 ZINC000102996247 568418629 /nfs/dbraw/zinc/41/86/29/568418629.db2.gz FYMDWFDOIKGAKH-MTJSOVHGSA-N 0 0 317.270 3.669 40 30 DHEBRN C=C1C2=C[C@H](O)[C@H](C)[C@@]1(C)CCC(C)=CCC[C@@]1(C)O[C@H]1C2=O ZINC000585660733 1032506866 /nfs/dbraw/zinc/50/68/66/1032506866.db2.gz VHPDNWQKZMURPV-MGFONVBGSA-N 0 0 316.441 3.733 40 30 biogenic,in-vitro DHEBRN N#Cc1ccccc1OCc1nnc(-c2ccccc2Cl)o1 ZINC000008328593 1019109758 /nfs/dbraw/zinc/10/97/58/1019109758.db2.gz OFJMCQLSRVDLCF-UHFFFAOYSA-N 0 0 311.728 3.841 40 30 DHEBRN Cc1c(C#N)sc2nc(-c3ccccc3)nc(/N=C\N(C)C)c12 ZINC000102793709 1021134425 /nfs/dbraw/zinc/13/44/25/1021134425.db2.gz YKXZQSLMBXHEQV-GRSHGNNSSA-N 0 0 321.409 3.760 40 30 DHEBRN CCCCCCCCCCCCNC(=O)C(=O)NCCCC ZINC000105517343 1021285635 /nfs/dbraw/zinc/28/56/35/1021285635.db2.gz AAHDEYXJCSFKBG-UHFFFAOYSA-N 0 0 312.498 3.940 40 30 DHEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2Cl)nc1 ZINC000031342679 1025341051 /nfs/dbraw/zinc/34/10/51/1025341051.db2.gz 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FPYFASSPUICUGK-XSFVSMFZSA-N 0 0 304.397 3.997 40 30 DHEBRN C[C@@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@@]2(C)OC(=O)CC[C@@H]12 ZINC000003831514 181047910 /nfs/dbraw/zinc/04/79/10/181047910.db2.gz BPEWUONYVDABNZ-BEIYGRMHSA-N 0 0 300.398 3.590 40 30 DHEBRN C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12 ZINC000004081771 181070660 /nfs/dbraw/zinc/07/06/60/181070660.db2.gz BPEWUONYVDABNZ-DZBHQSCQSA-N 0 0 300.398 3.590 40 30 biogenic,world DHEBRN C[C@H]1[C@H](NC2=C(Cl)C(=O)c3ccccc3C2=O)CCC[C@@H]1C ZINC000004812924 181155042 /nfs/dbraw/zinc/15/50/42/181155042.db2.gz XIHNLWGDKYFEFG-MISXGVKJSA-N 0 0 317.816 3.930 40 30 DHEBRN CC(=O)Nc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000005161076 181211726 /nfs/dbraw/zinc/21/17/26/181211726.db2.gz QTTRUZMZMHQLEN-LICLKQGHSA-N 0 0 310.382 3.701 40 30 DHEBRN CC1=CC(=C(c2ccc(O)cc2)c2ccc(O)cc2)C=CC1=O ZINC000006070112 181310739 /nfs/dbraw/zinc/31/07/39/181310739.db2.gz WSRGFVKIQYLNMY-UHFFFAOYSA-N 0 0 304.345 3.985 40 30 DHEBRN 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