smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC[C@@H](NC(=O)Nc1cccc(COCC)c1)C(=O)[O-] ZINC000578731262 398375389 /nfs/dbraw/zinc/37/53/89/398375389.db2.gz DOROATPAKBCVLF-CQSZACIVSA-N -1 0 306.362 2.764 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1ccc(C(F)F)cc1)C(=O)[O-] ZINC000578969658 398377208 /nfs/dbraw/zinc/37/72/08/398377208.db2.gz JHTZABHTPNDSEX-GFCCVEGCSA-N -1 0 312.316 2.843 20 30 DFEDRM CCc1ccc([C@@H](C#N)NC(=O)c2cccc3n[nH]nc32)cc1 ZINC000579786610 398383355 /nfs/dbraw/zinc/38/33/55/398383355.db2.gz HWWGYJQVJOBONT-OAHLLOKOSA-N -1 0 305.341 2.515 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1C#N ZINC000357681515 295688898 /nfs/dbraw/zinc/68/88/98/295688898.db2.gz NBJIDKDVDODANM-OUJBWJOFSA-N -1 0 319.430 2.935 20 30 DFEDRM Cc1nc(COC(C)(C)C)oc1C([O-])=C(C#N)c1ccncn1 ZINC000579965501 398384578 /nfs/dbraw/zinc/38/45/78/398384578.db2.gz GKNLHJSVVWTRGY-LLVKDONJSA-N -1 0 314.345 2.578 20 30 DFEDRM CC(C)(C)c1nc(=NC(=O)N2CCC(CCC#N)CC2)s[n-]1 ZINC000579953926 398384713 /nfs/dbraw/zinc/38/47/13/398384713.db2.gz SXPLZAJGKPJXKT-UHFFFAOYSA-N -1 0 321.450 2.805 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1cnn([C@H](C)c2ccccc2)c1 ZINC000592353683 398414747 /nfs/dbraw/zinc/41/47/47/398414747.db2.gz JUENAJZLQMEQIK-DOMZBBRYSA-N -1 0 318.402 2.536 20 30 DFEDRM C[C@H]1CCN(c2nc(C(C)(C)C)ccc2C#N)C[C@@H]1C(=O)[O-] ZINC000592421653 398424313 /nfs/dbraw/zinc/42/43/13/398424313.db2.gz TXMOKDRGLBORIT-AAEUAGOBSA-N -1 0 301.390 2.798 20 30 DFEDRM Cc1noc(C)c1S(=O)(=O)[N-]c1ccc(C(C)(C)C#N)cc1 ZINC000026547982 398454851 /nfs/dbraw/zinc/45/48/51/398454851.db2.gz IHEJIVMLTSDFIC-UHFFFAOYSA-N -1 0 319.386 2.893 20 30 DFEDRM CCOC(=O)c1csc(C(C#N)=C([O-])c2occc2C)n1 ZINC000067894564 398464583 /nfs/dbraw/zinc/46/45/83/398464583.db2.gz LYYUMUCEVBABGH-VIFPVBQESA-N -1 0 304.327 2.711 20 30 DFEDRM Cc1c(C([O-])=C(C#N)c2nc3cc(F)ccc3s2)cnn1C ZINC000592974117 398512898 /nfs/dbraw/zinc/51/28/98/398512898.db2.gz ODIZSLBARTXIQC-JTQLQIEISA-N -1 0 314.345 2.967 20 30 DFEDRM C[C@H]1CN(c2ccc(C#N)cc2Br)CC[C@H]1C(=O)[O-] ZINC000311530304 398515162 /nfs/dbraw/zinc/51/51/62/398515162.db2.gz GTNGDAKQEQGFQR-GXSJLCMTSA-N -1 0 323.190 2.868 20 30 DFEDRM N#CCc1cccc(S(=O)(=O)[N-]c2nc(C3CC3)cs2)c1 ZINC000589586472 398562463 /nfs/dbraw/zinc/56/24/63/398562463.db2.gz RETWYCPYKOLLPO-UHFFFAOYSA-N -1 0 319.411 2.887 20 30 DFEDRM N#CC(=C([O-])c1cnn2cccnc12)c1nc2ccccc2s1 ZINC000041499561 398569770 /nfs/dbraw/zinc/56/97/70/398569770.db2.gz BDIXOMKLPOBBFW-JTQLQIEISA-N -1 0 319.349 2.829 20 30 DFEDRM CC(C)CCn1ccc([N-]S(=O)(=O)c2ccsc2C#N)n1 ZINC000593204397 398571247 /nfs/dbraw/zinc/57/12/47/398571247.db2.gz IBINXRBEJCHIHR-UHFFFAOYSA-N -1 0 324.431 2.663 20 30 DFEDRM CCC(CC)CN(CCC#N)C(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC000597159728 398579502 /nfs/dbraw/zinc/57/95/02/398579502.db2.gz RBJGUEFISBQQRU-UHFFFAOYSA-N -1 0 316.361 2.720 20 30 DFEDRM CC(C)[C@H](C#N)NC(=O)c1nn(-c2cccc(Cl)c2)cc1[O-] ZINC000597189627 398585112 /nfs/dbraw/zinc/58/51/12/398585112.db2.gz ZJKVMQGDKBGOFW-LBPRGKRZSA-N -1 0 318.764 2.509 20 30 DFEDRM CC(C)(C)c1nnc([N-]S(=O)(=O)c2ccc(C#N)cc2)s1 ZINC000083956247 192391914 /nfs/dbraw/zinc/39/19/14/192391914.db2.gz AXZNOVXLKYQEAF-UHFFFAOYSA-N -1 0 322.415 2.508 20 30 DFEDRM N#CC1(CC(=O)N=c2nc(-c3cccc(Cl)c3)[n-]s2)CC1 ZINC000590237804 398606963 /nfs/dbraw/zinc/60/69/63/398606963.db2.gz FXKBHAADQQUYOB-UHFFFAOYSA-N -1 0 318.789 2.913 20 30 DFEDRM C=CCCO[C@@H](C)C(=O)N[C@H](CCC(=O)[O-])c1ccccc1 ZINC000139354415 186021530 /nfs/dbraw/zinc/02/15/30/186021530.db2.gz SAFIDMSUADWFCU-DZGCQCFKSA-N -1 0 305.374 2.690 20 30 DFEDRM Cc1ccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)s1 ZINC000072678665 398629843 /nfs/dbraw/zinc/62/98/43/398629843.db2.gz VTDZJIQBHMNUBP-LLVKDONJSA-N -1 0 300.387 2.865 20 30 DFEDRM C[C@H]1CN(c2cccc(Br)c2C#N)CC[C@H]1C(=O)[O-] ZINC000388650550 398668089 /nfs/dbraw/zinc/66/80/89/398668089.db2.gz MGEQCRDHNFLUPD-VHSXEESVSA-N -1 0 323.190 2.868 20 30 DFEDRM C[C@@H](CNC(=O)Nc1ccc(OC(C)(C)C)c(C#N)c1)C(=O)[O-] ZINC000593957192 398707858 /nfs/dbraw/zinc/70/78/58/398707858.db2.gz KEURYQDHWRZZKI-JTQLQIEISA-N -1 0 319.361 2.578 20 30 DFEDRM CCC(C)(C)[C@H](C)NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000597952089 398726408 /nfs/dbraw/zinc/72/64/08/398726408.db2.gz PORIASCASKFPJQ-VIFPVBQESA-N -1 0 307.419 2.935 20 30 DFEDRM N#Cc1ccc2c(c1)CCC[C@H]2NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000591324981 398748823 /nfs/dbraw/zinc/74/88/23/398748823.db2.gz CLRVWOSVMXIYRF-IXDOHACOSA-N -1 0 324.380 2.719 20 30 DFEDRM CC[C@H](C)C[C@H](C)NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000075162596 398789593 /nfs/dbraw/zinc/78/95/93/398789593.db2.gz PMERLVZCUGLDPR-UWVGGRQHSA-N -1 0 307.419 2.935 20 30 DFEDRM CCN(C(=O)c1cc(Br)c(F)cc1[O-])[C@H](C)C#N ZINC000598362661 398800323 /nfs/dbraw/zinc/80/03/23/398800323.db2.gz HLDIYKCZCOVWOG-SSDOTTSWSA-N -1 0 315.142 2.668 20 30 DFEDRM CCN(C(=O)c1cc(Br)c(F)cc1[O-])[C@@H](C)C#N ZINC000598362662 398800216 /nfs/dbraw/zinc/80/02/16/398800216.db2.gz HLDIYKCZCOVWOG-ZETCQYMHSA-N -1 0 315.142 2.668 20 30 DFEDRM COc1ccc(C)cc1[N-]S(=O)(=O)c1cccc(C)c1C#N ZINC000137195066 283249775 /nfs/dbraw/zinc/24/97/75/283249775.db2.gz VLVBYJSKYMBYSO-UHFFFAOYSA-N -1 0 316.382 2.985 20 30 DFEDRM Cc1cccc(S(=O)(=O)[N-]c2cnn(C(C)(C)C)c2)c1C#N ZINC000137340743 283251623 /nfs/dbraw/zinc/25/16/23/283251623.db2.gz ZPLLXXNCUKVNII-UHFFFAOYSA-N -1 0 318.402 2.619 20 30 DFEDRM Cc1cccc(S(=O)(=O)[N-]c2cc(F)ccc2O)c1C#N ZINC000137616700 283253510 /nfs/dbraw/zinc/25/35/10/283253510.db2.gz MQZWIECULKBPPO-UHFFFAOYSA-N -1 0 306.318 2.512 20 30 DFEDRM C=CCCC(C)(C)NC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000598522960 398828022 /nfs/dbraw/zinc/82/80/22/398828022.db2.gz SWHRQEDNRWNMQZ-UHFFFAOYSA-N -1 0 305.403 2.855 20 30 DFEDRM N#Cc1ccc(NC(=O)N[C@@H](C(=O)[O-])c2cccs2)cc1 ZINC000129730090 398839040 /nfs/dbraw/zinc/83/90/40/398839040.db2.gz XOVOEQHFMUOZMT-GFCCVEGCSA-N -1 0 301.327 2.567 20 30 DFEDRM N#CC1(CNC(=O)N(CC(=O)[O-])C2CCCCC2)CCCCC1 ZINC000594690654 398842664 /nfs/dbraw/zinc/84/26/64/398842664.db2.gz MSTSBJQOVLTBKB-UHFFFAOYSA-N -1 0 321.421 2.889 20 30 DFEDRM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cccc2c[nH]nc21 ZINC000076935742 398875877 /nfs/dbraw/zinc/87/58/77/398875877.db2.gz NRDJCHWVZWDWKF-UHFFFAOYSA-N -1 0 312.354 2.544 20 30 DFEDRM Cc1ccc([N-]S(=O)(=O)c2ccccc2C#N)c(C)c1O ZINC000055616368 398936522 /nfs/dbraw/zinc/93/65/22/398936522.db2.gz SQEHRIDDVMLBAP-UHFFFAOYSA-N -1 0 302.355 2.682 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCCC2(C)C)cc1C#N ZINC000078248211 398944321 /nfs/dbraw/zinc/94/43/21/398944321.db2.gz RPSZQVHUWRYIJK-LLVKDONJSA-N -1 0 305.403 2.689 20 30 DFEDRM CCOC(=O)c1csc(C(C#N)=C([O-])c2cocc2C)n1 ZINC000599724065 399077998 /nfs/dbraw/zinc/07/79/98/399077998.db2.gz BWPRHCKNBSQFIP-VIFPVBQESA-N -1 0 304.327 2.711 20 30 DFEDRM N#Cc1ccc(N2CCC(Nc3cccc(C(=O)[O-])c3)CC2)cn1 ZINC000600675446 399114432 /nfs/dbraw/zinc/11/44/32/399114432.db2.gz NMJVPVSHAMRVHY-UHFFFAOYSA-N -1 0 322.368 2.732 20 30 DFEDRM Cc1nc(N2C[C@@H](C(=O)[O-])[C@@H](c3ccccc3)C2)ccc1C#N ZINC000600677196 399115463 /nfs/dbraw/zinc/11/54/63/399115463.db2.gz AOXGYTIUCBLRMH-HZPDHXFCSA-N -1 0 307.353 2.566 20 30 DFEDRM C=C[C@H](CC(=O)N[C@H](CC(F)(F)F)C(=O)[O-])c1ccccc1 ZINC000263082635 203435581 /nfs/dbraw/zinc/43/55/81/203435581.db2.gz UXTUZZCHTQCRIO-ZYHUDNBSSA-N -1 0 315.291 2.868 20 30 DFEDRM CC(C)C[C@H](Nc1nc(C(F)(F)F)ccc1C#N)C(=O)[O-] ZINC000094334622 193360482 /nfs/dbraw/zinc/36/04/82/193360482.db2.gz LBFATZAMNGYUHI-VIFPVBQESA-N -1 0 301.268 2.883 20 30 DFEDRM Cc1cncc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c1 ZINC000080299555 399135641 /nfs/dbraw/zinc/13/56/41/399135641.db2.gz PACATBBYDPRDIM-UHFFFAOYSA-N -1 0 307.762 2.716 20 30 DFEDRM N#Cc1cc(Br)cnc1NC[C@@H](C(=O)[O-])C1CCC1 ZINC000595977367 399144263 /nfs/dbraw/zinc/14/42/63/399144263.db2.gz IAJRIUABWTXNHY-LLVKDONJSA-N -1 0 324.178 2.629 20 30 DFEDRM N#CC1(CC(=O)N[C@H](C(=O)[O-])c2ccccc2)CCCCC1 ZINC000595999467 399144952 /nfs/dbraw/zinc/14/49/52/399144952.db2.gz BBPBCIKEQNPWFV-HNNXBMFYSA-N -1 0 300.358 2.793 20 30 DFEDRM C=CCOc1ccccc1CNC(=O)CC1(C(=O)[O-])CCCC1 ZINC000264780034 204149940 /nfs/dbraw/zinc/14/99/40/204149940.db2.gz UHYIJPWUTQZHBB-UHFFFAOYSA-N -1 0 317.385 2.903 20 30 DFEDRM N#CC(=C([O-])c1ccn(-c2cccc(F)c2)n1)c1ccccn1 ZINC000063235546 399180238 /nfs/dbraw/zinc/18/02/38/399180238.db2.gz HZCXQYVXNRFRIS-AWEZNQCLSA-N -1 0 306.300 2.896 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N(C)Cc2ccoc2C)cc1C#N ZINC000065689780 399249110 /nfs/dbraw/zinc/24/91/10/399249110.db2.gz YJMRDVZMNKAXEC-UHFFFAOYSA-N -1 0 317.370 2.554 20 30 DFEDRM N#Cc1ccc2c(c1)CC[C@@H]2NC(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000618891634 399253068 /nfs/dbraw/zinc/25/30/68/399253068.db2.gz BGGFSWYEUVHLAW-INIZCTEOSA-N -1 0 323.308 2.589 20 30 DFEDRM COc1ccc(F)cc1[N-]S(=O)(=O)c1cccc(CC#N)c1 ZINC000619463753 399350407 /nfs/dbraw/zinc/35/04/07/399350407.db2.gz XYJNCNZCGHFLGS-UHFFFAOYSA-N -1 0 320.345 2.701 20 30 DFEDRM Cc1nc(C#N)c(-n2[n-]c3c(c2=O)CCCc2ccccc2-3)o1 ZINC000601940942 399364074 /nfs/dbraw/zinc/36/40/74/399364074.db2.gz UAZAMNSDMDTUPZ-ZDUSSCGKSA-N -1 0 306.325 2.558 20 30 DFEDRM N#Cc1ccc(-n2[n-]c([C@H]3CCOC3)cc2=O)c(C(F)(F)F)c1 ZINC000601948900 399366509 /nfs/dbraw/zinc/36/65/09/399366509.db2.gz NIDVQGPUEXTRIY-JTQLQIEISA-N -1 0 323.274 2.706 20 30 DFEDRM CCOC(=O)c1ccc(-n2[n-]c(C)c(CCC#N)c2=O)cc1C ZINC000601949305 399366882 /nfs/dbraw/zinc/36/68/82/399366882.db2.gz HRQICLGBNAASQQ-HNNXBMFYSA-N -1 0 313.357 2.814 20 30 DFEDRM CC(C)(C)c1csc(NC(=O)CSCC(=O)[O-])c1C#N ZINC000601991446 399376853 /nfs/dbraw/zinc/37/68/53/399376853.db2.gz HNMBQNDUAAFVIY-UHFFFAOYSA-N -1 0 312.416 2.674 20 30 DFEDRM N#Cc1nc(NC(=O)c2ccc(-c3ccco3)s2)[n-]c1C#N ZINC000610859055 399413024 /nfs/dbraw/zinc/41/30/24/399413024.db2.gz SXAZYRZGDJSZRF-UHFFFAOYSA-N -1 0 309.310 2.727 20 30 DFEDRM C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1nn(-c2ccccc2)cc1[O-] ZINC000620303363 399475498 /nfs/dbraw/zinc/47/54/98/399475498.db2.gz OINLHDGLMBNTAI-GASCZTMLSA-N -1 0 309.369 2.901 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N2CC[C@@H](CC(C)C)C2)cc1C#N ZINC000330749044 533077166 /nfs/dbraw/zinc/07/71/66/533077166.db2.gz UGSGMHSOTLZTTP-NSHDSACASA-N -1 0 319.430 2.889 20 30 DFEDRM CC(C)[C@H](NS(=O)(=O)c1ccc(C#N)o1)c1ccccc1 ZINC000286505705 219024958 /nfs/dbraw/zinc/02/49/58/219024958.db2.gz DTIDJDLHWAELJO-HNNXBMFYSA-N -1 0 304.371 2.827 20 30 DFEDRM N#CCc1cccc(C(=O)N[C@H](CC(=O)[O-])c2cccs2)c1 ZINC000603738763 399801884 /nfs/dbraw/zinc/80/18/84/399801884.db2.gz YHZXGUADSFBNGH-CYBMUJFWSA-N -1 0 314.366 2.760 20 30 DFEDRM N#CC(=C([O-])c1cn2c(n1)COCC2)c1nc2ccccc2s1 ZINC000626284054 399816242 /nfs/dbraw/zinc/81/62/42/399816242.db2.gz BXSACLMBMFUQAA-SNVBAGLBSA-N -1 0 324.365 2.513 20 30 DFEDRM C=CCC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)C(=O)[O-] ZINC000262990069 542954652 /nfs/dbraw/zinc/95/46/52/542954652.db2.gz VDFBJEDBYVQYGM-MXWKQRLJSA-N -1 0 307.312 2.891 20 30 DFEDRM C=CCC[C@@H](NC(=O)CCc1cccc(OCC)c1)C(=O)[O-] ZINC000630182559 399847623 /nfs/dbraw/zinc/84/76/23/399847623.db2.gz ODWNVLCSJNTQHY-OAHLLOKOSA-N -1 0 305.374 2.554 20 30 DFEDRM C=CCCOCCNC(=O)[C@@](C)(CC(=O)[O-])C1CCCCC1 ZINC000339677238 543145548 /nfs/dbraw/zinc/14/55/48/543145548.db2.gz YKKIHEMKJZRIPX-KRWDZBQOSA-N -1 0 311.422 2.757 20 30 DFEDRM C=CCC(CC=C)C(=O)N[C@H](Cc1cccc(OC)c1)C(=O)[O-] ZINC000630244354 399862001 /nfs/dbraw/zinc/86/20/01/399862001.db2.gz QGMJWVJBDUEEOO-MRXNPFEDSA-N -1 0 317.385 2.576 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@]1(C(=O)[O-])CCCC(C)(C)C1 ZINC000630250327 399862878 /nfs/dbraw/zinc/86/28/78/399862878.db2.gz YTZSMAIRNJIXKB-IIYDPXPESA-N -1 0 309.406 2.507 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1)C(=O)[O-] ZINC000630319452 399873137 /nfs/dbraw/zinc/87/31/37/399873137.db2.gz AXRMRLQIKXCZLO-SUNKGSAMSA-N -1 0 309.312 2.604 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)COc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000630319279 399873195 /nfs/dbraw/zinc/87/31/95/399873195.db2.gz XCKGGCOTAFPWMG-OAHLLOKOSA-N -1 0 305.374 2.724 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)Cc1ccc2c(c1)CCCC2)C(=O)[O-] ZINC000630319014 399873197 /nfs/dbraw/zinc/87/31/97/399873197.db2.gz QAZOJTFYXSHNKY-MRXNPFEDSA-N -1 0 301.386 2.644 20 30 DFEDRM C=C(C)C[C@H](NC(=O)c1[nH]c2ccc(C)cc2c1C)C(=O)[O-] ZINC000630320420 399873265 /nfs/dbraw/zinc/87/32/65/399873265.db2.gz WIIKVEXHDWPVBF-AWEZNQCLSA-N -1 0 300.358 2.934 20 30 DFEDRM C=C(C)C[C@H](NC(=O)Cc1ccccc1C(F)(F)F)C(=O)[O-] ZINC000630319941 399873414 /nfs/dbraw/zinc/87/34/14/399873414.db2.gz LJTHCJHGPUNDOQ-LBPRGKRZSA-N -1 0 315.291 2.784 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)c1sccc1Br)C(=O)[O-] ZINC000630318278 399872654 /nfs/dbraw/zinc/87/26/54/399872654.db2.gz GLNQAYUWOUMJRQ-MRVPVSSYSA-N -1 0 318.192 2.660 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)Cc1ccc(OCC(C)C)cc1)C(=O)[O-] ZINC000630326957 399874642 /nfs/dbraw/zinc/87/46/42/399874642.db2.gz UOBPFPOCJIFOPK-MRXNPFEDSA-N -1 0 319.401 2.800 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@H]1C[C@H]1c1c(F)cccc1F)C(=O)[O-] ZINC000630326655 399874501 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426760549 /nfs/dbraw/zinc/76/05/49/426760549.db2.gz QEQQXFSINWDGCH-GFCCVEGCSA-N -1 0 310.419 2.533 20 30 DFEDRM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1C#N ZINC000181146338 426919215 /nfs/dbraw/zinc/91/92/15/426919215.db2.gz ZMZRHAKXTIBRQI-UHFFFAOYSA-N -1 0 308.309 2.946 20 30 DFEDRM Cc1nc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2C#N)s1 ZINC000180736731 426884502 /nfs/dbraw/zinc/88/45/02/426884502.db2.gz RMGKUWBEOTYPGW-UHFFFAOYSA-N -1 0 311.363 2.572 20 30 DFEDRM Cc1cnc([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)s1 ZINC000183159401 427213257 /nfs/dbraw/zinc/21/32/57/427213257.db2.gz CGHMVUALBZGJSE-UHFFFAOYSA-N -1 0 313.791 2.777 20 30 DFEDRM COc1cc(S(=O)(=O)[N-]c2cccc(C)c2C#N)ccc1F ZINC000191005501 427229799 /nfs/dbraw/zinc/22/97/99/427229799.db2.gz IXOACNIJGVGACJ-UHFFFAOYSA-N -1 0 320.345 2.815 20 30 DFEDRM C=CCCO[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])Cc1ccccc1 ZINC000277889829 427350698 /nfs/dbraw/zinc/35/06/98/427350698.db2.gz GYAUKQWWBHZRAT-HOCLYGCPSA-N -1 0 319.401 2.560 20 30 DFEDRM 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VYIPLUKTGUNLEO-LBPRGKRZSA-N -1 0 319.405 2.665 20 30 DFEDRM C=CCC[C@@H](NC(=O)C[C@@H](C)c1ccc(OC)cc1)C(=O)[O-] ZINC000263000208 427391423 /nfs/dbraw/zinc/39/14/23/427391423.db2.gz WGPCSQFEMMCOII-IUODEOHRSA-N -1 0 305.374 2.724 20 30 DFEDRM C=CCC[C@H](NC(=O)CCc1c[nH]c2ccc(C)cc12)C(=O)[O-] ZINC000263038020 427399398 /nfs/dbraw/zinc/39/93/98/427399398.db2.gz ZKPNLRQRHHPDHA-INIZCTEOSA-N -1 0 314.385 2.945 20 30 DFEDRM CC(F)(F)CCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000297187133 427354471 /nfs/dbraw/zinc/35/44/71/427354471.db2.gz TZBGFMNQRYOUKG-UHFFFAOYSA-N -1 0 322.764 2.925 20 30 DFEDRM C#CCN(CC)C(=O)c1cc(Cl)cc(Br)c1[O-] ZINC000270718208 427365361 /nfs/dbraw/zinc/36/53/61/427365361.db2.gz CYYQXYPGPUEHBZ-UHFFFAOYSA-N -1 0 316.582 2.903 20 30 DFEDRM C=CCCC(=O)N1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)[O-])C1 ZINC000263146101 427423279 /nfs/dbraw/zinc/42/32/79/427423279.db2.gz WBWQLOIHWXPLQA-UONOGXRCSA-N -1 0 307.777 2.933 20 30 DFEDRM C=CCOc1ccc(C(=O)N=c2nc(CCC)[n-]s2)cc1 ZINC000338643888 427424131 /nfs/dbraw/zinc/42/41/31/427424131.db2.gz PVMQKGMMTPODMW-UHFFFAOYSA-N -1 0 303.387 2.730 20 30 DFEDRM C[C@@H]1Cc2c(C#N)c(NC(=O)c3cn(C)nn3)sc2[C@@H](C)C1 ZINC000297931753 427487474 /nfs/dbraw/zinc/48/74/74/427487474.db2.gz STRBOOBUMWERSO-IUCAKERBSA-N -1 0 315.402 2.686 20 30 DFEDRM C=CCCC[C@H](C)NC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263212832 427437150 /nfs/dbraw/zinc/43/71/50/427437150.db2.gz JBNPODBRZNANNH-HBNTYKKESA-N -1 0 322.327 2.636 20 30 DFEDRM N#Cc1c(NC2CCC(C(=O)[O-])CC2)nc2cc(Cl)ccn21 ZINC000263448489 427489961 /nfs/dbraw/zinc/48/99/61/427489961.db2.gz ZKVBRPXMKUBUOW-UHFFFAOYSA-N -1 0 318.764 2.915 20 30 DFEDRM N#Cc1cc(Cl)ccc1CN1CCC[C@@H](c2n[n-]c(=O)o2)C1 ZINC000332352006 427587651 /nfs/dbraw/zinc/58/76/51/427587651.db2.gz SRXSXCWNIVJAJQ-LLVKDONJSA-N -1 0 318.764 2.680 20 30 DFEDRM N#Cc1cccc([N-]S(=O)(=O)c2c[nH]c3cccc(F)c32)c1 ZINC000185167703 427606163 /nfs/dbraw/zinc/60/61/63/427606163.db2.gz MLOUQFFMTHNRRU-UHFFFAOYSA-N -1 0 315.329 2.979 20 30 DFEDRM CC(C)[C@@H]([N-]S(=O)(=O)Cc1ccc(C#N)cc1)C(F)(F)F ZINC000341539371 428097088 /nfs/dbraw/zinc/09/70/88/428097088.db2.gz PAVVLTBZZXELHE-GFCCVEGCSA-N -1 0 320.336 2.565 20 30 DFEDRM CCn1nncc1C([O-])=C(C#N)c1ncc(C(C)(C)C)s1 ZINC000346415627 428162007 /nfs/dbraw/zinc/16/20/07/428162007.db2.gz MOAOTIRBDSEDAF-VIFPVBQESA-N -1 0 303.391 2.542 20 30 DFEDRM N#CC(=C([O-])c1cnn2ccccc12)c1nc2ccccc2o1 ZINC000342725086 428441510 /nfs/dbraw/zinc/44/15/10/428441510.db2.gz FAKVWXNGDUGKOM-LLVKDONJSA-N -1 0 302.293 2.966 20 30 DFEDRM C=C(C)CN(C)C(=O)c1cc(Br)cc(C(=O)[O-])c1 ZINC000361119044 428538451 /nfs/dbraw/zinc/53/84/51/428538451.db2.gz ZIZJRSBZZTYOKV-UHFFFAOYSA-N -1 0 312.163 2.795 20 30 DFEDRM CN(C)c1cc(C([O-])=C(C#N)c2cnc3ccccc3n2)ccn1 ZINC000361524795 428574046 /nfs/dbraw/zinc/57/40/46/428574046.db2.gz MIERQBKOFJJMDV-CYBMUJFWSA-N -1 0 317.352 2.581 20 30 DFEDRM CCn1cc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cn1 ZINC000362129753 428631701 /nfs/dbraw/zinc/63/17/01/428631701.db2.gz ODNCRBRICBMVKM-NSHDSACASA-N -1 0 308.263 2.807 20 30 DFEDRM CC(C)(CC(=O)[O-])CC(=O)N[C@H]1CCCc2cc(C#N)ccc21 ZINC000416384891 428729371 /nfs/dbraw/zinc/72/93/71/428729371.db2.gz FKXNSMUMHPBPGV-HNNXBMFYSA-N -1 0 314.385 2.943 20 30 DFEDRM C[C@@]1([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)CC=CCC1 ZINC000416553844 428750224 /nfs/dbraw/zinc/75/02/24/428750224.db2.gz FEAWOYWVRBCOKM-CQSZACIVSA-N -1 0 312.341 2.614 20 30 DFEDRM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(OC(C)C)cc1F ZINC000416933365 428826467 /nfs/dbraw/zinc/82/64/67/428826467.db2.gz ATZPJRWMUXFFHM-LLVKDONJSA-N -1 0 300.355 2.657 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1cnn(CC(C)C)c1C(C)C ZINC000416960635 428832569 /nfs/dbraw/zinc/83/25/69/428832569.db2.gz RFRLXIGPSWGOHO-LBPRGKRZSA-N -1 0 312.439 2.706 20 30 DFEDRM Cc1ccc2c(C(=O)Nc3nc(C#N)c(C#N)[n-]3)csc2c1 ZINC000359210365 428866199 /nfs/dbraw/zinc/86/61/99/428866199.db2.gz BWVAIZWCZQUHIR-UHFFFAOYSA-N -1 0 307.338 2.928 20 30 DFEDRM C=CCN(CCC#N)C(=O)c1nn(-c2ccccc2CC)cc1[O-] ZINC000451954759 429025914 /nfs/dbraw/zinc/02/59/14/429025914.db2.gz ABMNKBXVRORFJS-UHFFFAOYSA-N -1 0 324.384 2.682 20 30 DFEDRM Cc1nc2c(cnn2C(C)C)cc1C([O-])=C(C#N)c1ccncn1 ZINC000354455597 428984853 /nfs/dbraw/zinc/98/48/53/428984853.db2.gz AYJZRNWCYGGTLD-CQSZACIVSA-N -1 0 320.356 2.601 20 30 DFEDRM Cc1cc(C([O-])=C(C#N)c2ccncn2)nn1-c1ccc(F)cc1 ZINC000354473682 428990242 /nfs/dbraw/zinc/99/02/42/428990242.db2.gz PZFRCQCFZRLTJN-CQSZACIVSA-N -1 0 321.315 2.600 20 30 DFEDRM CC(C)CCn1ccc([N-]S(=O)(=O)c2ccc(C#N)s2)n1 ZINC000435483841 429144366 /nfs/dbraw/zinc/14/43/66/429144366.db2.gz TZSHKUMDWYOVFD-UHFFFAOYSA-N -1 0 324.431 2.663 20 30 DFEDRM CCC(CC)(CNc1ccc(C(F)(F)F)c(C#N)n1)C(=O)[O-] ZINC000424368783 429131124 /nfs/dbraw/zinc/13/11/24/429131124.db2.gz AKLRQOJCCRBAKF-UHFFFAOYSA-N -1 0 315.295 3.275 20 30 DFEDRM C=CCn1cccc1C(=O)N=c1nc(-c2ccccc2)[n-]s1 ZINC000489057986 429218017 /nfs/dbraw/zinc/21/80/17/429218017.db2.gz BWKWVUBNNNQOKK-UHFFFAOYSA-N -1 0 310.382 2.867 20 30 DFEDRM N#Cc1cccc(CCNC(=O)c2cc(F)c([O-])c(F)c2)c1 ZINC000436752064 429202883 /nfs/dbraw/zinc/20/28/83/429202883.db2.gz WUZIDTBHQIUSEX-UHFFFAOYSA-N -1 0 302.280 2.515 20 30 DFEDRM Cn1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cc1C1CC1 ZINC000442672040 429233154 /nfs/dbraw/zinc/23/31/54/429233154.db2.gz HYGLXTMOEXPZMU-LLVKDONJSA-N -1 0 306.325 2.929 20 30 DFEDRM Cc1c(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)nnn1C ZINC000442673693 429233706 /nfs/dbraw/zinc/23/37/06/429233706.db2.gz UBKUQROOQVZQIB-LBPRGKRZSA-N -1 0 323.381 2.737 20 30 DFEDRM CCc1cccnc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000443417670 429248857 /nfs/dbraw/zinc/24/88/57/429248857.db2.gz LWBNLNPCXJEFBV-UHFFFAOYSA-N -1 0 321.789 2.970 20 30 DFEDRM C#C[C@@H](C)N(C)C(=O)c1nn(-c2cccc(C(C)C)c2)cc1[O-] ZINC000491072588 429323371 /nfs/dbraw/zinc/32/33/71/429323371.db2.gz TZKMZAKGAUJRKI-CYBMUJFWSA-N -1 0 311.385 2.795 20 30 DFEDRM C#CCN(Cc1ccccc1)C(=O)c1s[n-]c(=O)c1Cl ZINC000491221216 429337376 /nfs/dbraw/zinc/33/73/76/429337376.db2.gz USGSJGXLSGHZAK-UHFFFAOYSA-N -1 0 306.774 2.778 20 30 DFEDRM COc1cc(C)cc([N-]S(=O)(=O)c2ccccc2C#N)c1C ZINC000447257869 429302661 /nfs/dbraw/zinc/30/26/61/429302661.db2.gz BTMRZEDBRRHRAB-UHFFFAOYSA-N -1 0 316.382 2.985 20 30 DFEDRM C=C[C@H]1CCCCN1S(=O)(=O)c1cc(C(=O)[O-])ccc1CC ZINC000447153945 429302797 /nfs/dbraw/zinc/30/27/97/429302797.db2.gz HCMCTVSAGSRXED-AWEZNQCLSA-N -1 0 323.414 2.676 20 30 DFEDRM N#C[C@H]1CCC[C@@H]1NC(=O)N=c1nc(-c2ccsc2)[n-]s1 ZINC000448008230 429309550 /nfs/dbraw/zinc/30/95/50/429309550.db2.gz FFVPEXPODPYOEJ-SCZZXKLOSA-N -1 0 319.415 2.502 20 30 DFEDRM C#CCN(C(=O)c1nn(-c2ccccc2)cc1[O-])C1CCCCC1 ZINC000491473383 429364442 /nfs/dbraw/zinc/36/44/42/429364442.db2.gz CWGWEKALYHAWKP-UHFFFAOYSA-N -1 0 323.396 2.986 20 30 DFEDRM COCCN(CC#N)C(=O)c1cc(Cl)c2ccccc2c1[O-] ZINC000457198969 429425951 /nfs/dbraw/zinc/42/59/51/429425951.db2.gz BAUJFZZPQOXYQX-UHFFFAOYSA-N -1 0 318.760 2.811 20 30 DFEDRM C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1ccc(CCC(=O)[O-])cc1 ZINC000522059880 429577802 /nfs/dbraw/zinc/57/78/02/429577802.db2.gz BCHYJFXWTDLKAU-GDBMZVCRSA-N -1 0 303.358 2.624 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N[C@@H]2C[C@]2(C)C(C)C)cc1C#N ZINC000458116751 429582751 /nfs/dbraw/zinc/58/27/51/429582751.db2.gz SWBHXRSMICTKKC-IAQYHMDHSA-N -1 0 305.403 2.545 20 30 DFEDRM N#Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CC2CCC1CC2 ZINC000431631901 429773366 /nfs/dbraw/zinc/77/33/66/429773366.db2.gz FEBUBGLJBANNKV-QIMFLAQGSA-N -1 0 308.378 2.554 20 30 DFEDRM CC(C)(C)[C@@H](C#N)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000573725546 429977217 /nfs/dbraw/zinc/97/72/17/429977217.db2.gz DGLLGKDFMRSUJC-SNVBAGLBSA-N -1 0 311.725 2.622 20 30 DFEDRM CC1(c2nc(=NC(=O)c3cc(C#N)ccc3Cl)s[n-]2)CC1 ZINC000529698012 430053085 /nfs/dbraw/zinc/05/30/85/430053085.db2.gz RHGOEDHMXMWTFY-UHFFFAOYSA-N -1 0 318.789 2.789 20 30 DFEDRM C=CCCCCCNC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000575001228 430054158 /nfs/dbraw/zinc/05/41/58/430054158.db2.gz AVCQUQCQFZAQEM-UHFFFAOYSA-N -1 0 305.403 2.857 20 30 DFEDRM C=CCN(Cc1ccc(OC)cc1)C(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000634895767 430150858 /nfs/dbraw/zinc/15/08/58/430150858.db2.gz MUYHTLBOMZJNNT-CVEARBPZSA-N -1 0 317.385 2.711 20 30 DFEDRM C=CCN(C(=O)[C@](C)(CC(=O)[O-])c1ccc(F)cc1)C1CC1 ZINC000634911454 430156579 /nfs/dbraw/zinc/15/65/79/430156579.db2.gz ZEKXNGKFICBHSL-QGZVFWFLSA-N -1 0 305.349 2.735 20 30 DFEDRM C=C(C)[C@@H]1OCC[C@H]1CNC(=O)[C@](C)(CC(=O)[O-])CC(C)C ZINC000634833671 430127978 /nfs/dbraw/zinc/12/79/78/430127978.db2.gz JUJFBKVHFZRJCO-QRTARXTBSA-N -1 0 311.422 2.611 20 30 DFEDRM C=CCCCN(C)C(=O)[C@@](C)(CC(=O)[O-])c1ccc(F)cc1 ZINC000634886235 430146023 /nfs/dbraw/zinc/14/60/23/430146023.db2.gz DFRDIYHGZOPHCX-KRWDZBQOSA-N -1 0 307.365 2.983 20 30 DFEDRM CC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)[O-] ZINC000540669241 430180790 /nfs/dbraw/zinc/18/07/90/430180790.db2.gz FXWOSDZCLZPGIB-KRWDZBQOSA-N -1 0 307.349 2.679 20 30 DFEDRM C=CCC[C@H](NC(=O)NCC1CCC(F)(F)CC1)C(=O)[O-] ZINC000566722841 430271755 /nfs/dbraw/zinc/27/17/55/430271755.db2.gz FNWONWIGQBYVMJ-NSHDSACASA-N -1 0 304.337 2.531 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1cc(C(CC)CC)no1)C(=O)[O-] ZINC000571877837 430658634 /nfs/dbraw/zinc/65/86/34/430658634.db2.gz XMKGBPACTLDXAR-CYBMUJFWSA-N -1 0 323.393 2.797 20 30 DFEDRM C=C(C)CN(Cc1cnn(C(C)C)c1)c1ncc(C(=O)[O-])cn1 ZINC000571450065 430629593 /nfs/dbraw/zinc/62/95/93/430629593.db2.gz OQHVAKWGHFGSFR-UHFFFAOYSA-N -1 0 315.377 2.535 20 30 DFEDRM C=CCC[C@H](NC(=O)NCC1(c2cccc(F)c2)CC1)C(=O)[O-] ZINC000556708512 430689663 /nfs/dbraw/zinc/68/96/63/430689663.db2.gz IQFBQOAALABHOD-AWEZNQCLSA-N -1 0 320.364 2.576 20 30 DFEDRM C=CCC[C@H](NC(=O)C1(c2ccc(F)cc2)CCC1)C(=O)[O-] ZINC000648345018 430755943 /nfs/dbraw/zinc/75/59/43/430755943.db2.gz FUKAUPKZQXDTSR-AWEZNQCLSA-N -1 0 305.349 2.783 20 30 DFEDRM CC(=O)c1ccsc1[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000644619105 430771886 /nfs/dbraw/zinc/77/18/86/430771886.db2.gz ILBQRUJPVDCTHV-UHFFFAOYSA-N -1 0 324.358 2.762 20 30 DFEDRM 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605947982 /nfs/dbraw/zinc/94/79/82/605947982.db2.gz MEEQYNAQIZZPOR-LBPRGKRZSA-N -1 0 310.357 2.590 20 30 DFEDRM N#Cc1cccc(COC(=O)[C@@H]2CCC[C@@H](NC(=O)[O-])C2)c1F ZINC000833978777 605954913 /nfs/dbraw/zinc/95/49/13/605954913.db2.gz WXOCZBPSJKLGLZ-ZWNOBZJWSA-N -1 0 320.320 2.567 20 30 DFEDRM Cc1cc(C(=O)N(C[C@H](C)C#N)C2CC2)ccc1NC(=O)[O-] ZINC000833898345 606001374 /nfs/dbraw/zinc/00/13/74/606001374.db2.gz GWGYDRQSTUNEJW-SNVBAGLBSA-N -1 0 301.346 2.849 20 30 DFEDRM N#C[C@H](OC(=O)[C@H]1CC12CCN(C(=O)[O-])CC2)C1CCCCC1 ZINC000833961757 606019077 /nfs/dbraw/zinc/01/90/77/606019077.db2.gz UVMRJLBCPOBXDE-KGLIPLIRSA-N -1 0 320.389 2.782 20 30 DFEDRM N#CC1(c2ccc(C(=O)OC[C@H]3CCCN3C(=O)[O-])cc2)CC1 ZINC000833963551 606102148 /nfs/dbraw/zinc/10/21/48/606102148.db2.gz OJRYHIMAFLYUQJ-CQSZACIVSA-N -1 0 314.341 2.541 20 30 DFEDRM CC(C)Cc1nc(-c2nnn[n-]2)c(N=NC(C)C2CCC2)o1 ZINC000819782945 606165725 /nfs/dbraw/zinc/16/57/25/606165725.db2.gz RJRUAZXYSTUIHB-UHFFFAOYSA-N -1 0 303.370 2.641 20 30 DFEDRM Cc1nc(-c2nnn[n-]2)c(N=NCC[C@H](C)c2ccccc2)o1 ZINC000826323301 607887186 /nfs/dbraw/zinc/88/71/86/607887186.db2.gz YYONWBHWGGOFIA-JTQLQIEISA-N -1 0 311.349 2.755 20 30 DFEDRM N#Cc1ccccc1S(=O)(=O)[N-]c1cccc2c1OCCC2 ZINC000082353813 185176917 /nfs/dbraw/zinc/17/69/17/185176917.db2.gz BAHNVCWXQILYJC-UHFFFAOYSA-N -1 0 314.366 2.684 20 30 DFEDRM CCc1nnc(NC[C@H](CC(C)C)C(=O)[O-])c(C#N)c1CC ZINC000316755565 231153946 /nfs/dbraw/zinc/15/39/46/231153946.db2.gz QSKDZLNFFURQRY-NSHDSACASA-N -1 0 304.394 2.632 20 30 DFEDRM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(F)cc1 ZINC000005165117 398350888 /nfs/dbraw/zinc/35/08/88/398350888.db2.gz LLMMNFQHBLLZFZ-UHFFFAOYSA-N -1 0 313.332 2.574 20 30 DFEDRM CCc1ccc(S(=O)(=O)[N-]c2cc(C)nn2CCC#N)s1 ZINC000066248097 398364227 /nfs/dbraw/zinc/36/42/27/398364227.db2.gz XEVQFWNWZUPFLE-UHFFFAOYSA-N -1 0 324.431 2.530 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H](CC)c1nc(C)cs1)C(=O)[O-] ZINC000579805275 398383102 /nfs/dbraw/zinc/38/31/02/398383102.db2.gz 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/nfs/dbraw/zinc/42/11/04/398421104.db2.gz CXKNYWVFMZAIIW-JTQLQIEISA-N -1 0 316.338 2.890 20 30 DFEDRM Cc1ccc(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCCO2)s1 ZINC000088800279 398442413 /nfs/dbraw/zinc/44/24/13/398442413.db2.gz BDLXOAOBOYZFIO-JTQLQIEISA-N -1 0 303.405 2.661 20 30 DFEDRM C=CCS(=O)(=O)[N-]C(=O)C=Cc1ccc(OC(C)C)cc1 ZINC000089287407 398446810 /nfs/dbraw/zinc/44/68/10/398446810.db2.gz KFSKXELWCCZRRH-JXMROGBWSA-N -1 0 309.387 2.959 20 30 DFEDRM CC(C)Cc1ccc(CC(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1 ZINC000045580100 190674429 /nfs/dbraw/zinc/67/44/29/190674429.db2.gz QPFVKMUPFKDTNH-UHFFFAOYSA-N -1 0 307.357 2.533 20 30 DFEDRM C=C[C@@H](CC(=O)N1CCSC[C@H]1CC(=O)[O-])c1ccccc1 ZINC000190812950 334960420 /nfs/dbraw/zinc/96/04/20/334960420.db2.gz LGAZWPFXPBFXGL-DZGCQCFKSA-N -1 0 319.426 2.765 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)NCC2CCC(F)CC2)cc1C#N ZINC000592898488 398506605 /nfs/dbraw/zinc/50/66/05/398506605.db2.gz LLVQKXYGWAGZFC-UHFFFAOYSA-N -1 0 323.393 2.639 20 30 DFEDRM C[C@@H]1CN(c2ccc(C#N)cc2Br)CC[C@H]1C(=O)[O-] ZINC000311530306 398515155 /nfs/dbraw/zinc/51/51/55/398515155.db2.gz GTNGDAKQEQGFQR-MWLCHTKSSA-N -1 0 323.190 2.868 20 30 DFEDRM Cc1cc(Cl)cnc1[N-]S(=O)(=O)c1cccc(CC#N)c1 ZINC000589659851 398569976 /nfs/dbraw/zinc/56/99/76/398569976.db2.gz JUEJYTYZZLTKMK-UHFFFAOYSA-N -1 0 321.789 2.910 20 30 DFEDRM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000593276875 398587044 /nfs/dbraw/zinc/58/70/44/398587044.db2.gz YQXXAZBNNVWPEL-UHFFFAOYSA-N -1 0 315.398 2.992 20 30 DFEDRM C[C@@](C#N)(NC(=O)c1ccc2oc(=O)nc-2[n-]1)C1CCCCC1 ZINC000597248866 398606668 /nfs/dbraw/zinc/60/66/68/398606668.db2.gz HKDICTGEADZBED-INIZCTEOSA-N -1 0 314.345 2.521 20 30 DFEDRM C=CC(C)(C)CNS(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000384947239 398662713 /nfs/dbraw/zinc/66/27/13/398662713.db2.gz LAIJNGFAXUCNKL-UHFFFAOYSA-N -1 0 317.794 2.529 20 30 DFEDRM COc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000132673554 283126137 /nfs/dbraw/zinc/12/61/37/283126137.db2.gz DEDSKHIRGWMVIY-UHFFFAOYSA-N -1 0 306.318 2.507 20 30 DFEDRM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C)c2C#N)c1 ZINC000137193467 283249946 /nfs/dbraw/zinc/24/99/46/283249946.db2.gz SJDWSKWAYNPAKG-UHFFFAOYSA-N -1 0 314.366 2.870 20 30 DFEDRM C=CCOc1ccccc1CNC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000180005785 199105875 /nfs/dbraw/zinc/10/58/75/199105875.db2.gz ADVCWBZUUKDWCW-ZIAGYGMSSA-N -1 0 317.385 2.759 20 30 DFEDRM C#CCN(Cc1ccc(F)cc1)C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000179983427 199101910 /nfs/dbraw/zinc/10/19/10/199101910.db2.gz QCBFRNXDYCUMKR-LSDHHAIUSA-N -1 0 317.360 2.679 20 30 DFEDRM N#Cc1ccc(CCNC(=O)CC2(CC(=O)[O-])CCCC2)cc1 ZINC000594661523 398838987 /nfs/dbraw/zinc/83/89/87/398838987.db2.gz NZBQROYIFSRFCY-UHFFFAOYSA-N -1 0 314.385 2.642 20 30 DFEDRM N#CCC1(CS(=O)(=O)[N-][C@H](C(F)F)C2CCCCC2)CC1 ZINC000598628813 398843381 /nfs/dbraw/zinc/84/33/81/398843381.db2.gz SRNOEAGRIHBTRW-LBPRGKRZSA-N -1 0 320.405 2.814 20 30 DFEDRM N#CCc1ccc(C(=O)N[C@H](C(=O)[O-])C2CCCCC2)cc1 ZINC000598662267 398850392 /nfs/dbraw/zinc/85/03/92/398850392.db2.gz VHEVXQYZKQSEOQ-HNNXBMFYSA-N -1 0 300.358 2.516 20 30 DFEDRM N#CC1(C[N-]S(=O)(=O)c2c(F)cccc2F)CCCCC1 ZINC000594869988 398863779 /nfs/dbraw/zinc/86/37/79/398863779.db2.gz WZTGLFVQMAEGTK-UHFFFAOYSA-N -1 0 314.357 2.717 20 30 DFEDRM Cc1cc(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)nn1C ZINC000077506464 398907347 /nfs/dbraw/zinc/90/73/47/398907347.db2.gz ZFFSLBCTJCTCEN-SNVBAGLBSA-N -1 0 308.263 2.632 20 30 DFEDRM COC(=O)c1cc(C([O-])=C(C#N)c2nc(C)cs2)c(C)o1 ZINC000595233266 398911643 /nfs/dbraw/zinc/91/16/43/398911643.db2.gz KAMYMISAYCQNFA-SNVBAGLBSA-N -1 0 304.327 2.630 20 30 DFEDRM Cc1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2F)c1O ZINC000153178370 398935404 /nfs/dbraw/zinc/93/54/04/398935404.db2.gz OMDINMKAGKATRT-UHFFFAOYSA-N -1 0 306.318 2.512 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1C#N ZINC000078247613 398944418 /nfs/dbraw/zinc/94/44/18/398944418.db2.gz ULIQGSQNHNBSOX-GHMZBOCLSA-N -1 0 317.414 2.643 20 30 DFEDRM C=CC(C)(C)CC[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000599359848 398963173 /nfs/dbraw/zinc/96/31/73/398963173.db2.gz GWTCAZYHCQVLND-UHFFFAOYSA-N -1 0 314.357 2.717 20 30 DFEDRM Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000194766591 201286370 /nfs/dbraw/zinc/28/63/70/201286370.db2.gz OSKBCHJBOVEINU-UHFFFAOYSA-N -1 0 317.326 2.576 20 30 DFEDRM CC(C)Oc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cn1 ZINC000079008845 399008348 /nfs/dbraw/zinc/00/83/48/399008348.db2.gz AVBPIJACDZDAAK-UHFFFAOYSA-N -1 0 317.370 2.541 20 30 DFEDRM N#Cc1cccc(C(=O)Nc2cccc(-c3nc(=O)o[n-]3)c2)c1 ZINC000057754121 399060640 /nfs/dbraw/zinc/06/06/40/399060640.db2.gz SWUJTDYPDKDIOF-UHFFFAOYSA-N -1 0 306.281 2.566 20 30 DFEDRM C=CCOc1ccc(C(=O)N[C@@](C)(CCC)C(=O)[O-])cc1OC ZINC000262314594 203258796 /nfs/dbraw/zinc/25/87/96/203258796.db2.gz OVQFHEFOAWDZAP-KRWDZBQOSA-N -1 0 321.373 2.633 20 30 DFEDRM CCCOc1ccc([N-]S(=O)(=O)c2ccc(C#N)o2)cc1 ZINC000340947340 284222717 /nfs/dbraw/zinc/22/27/17/284222717.db2.gz GVTOUKRFYHOJQW-UHFFFAOYSA-N -1 0 306.343 2.741 20 30 DFEDRM Cc1cc(N2CCC(CCC(=O)[O-])CC2)cc(C#N)c1[N+](=O)[O-] ZINC000595968478 399141673 /nfs/dbraw/zinc/14/16/73/399141673.db2.gz RPNWARHMNCRTCJ-UHFFFAOYSA-N -1 0 317.345 2.856 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)CSCc1cccc(C)c1)C(=O)[O-] ZINC000600872722 399163732 /nfs/dbraw/zinc/16/37/32/399163732.db2.gz JUNKQVLIQREREQ-CQSZACIVSA-N -1 0 307.415 2.764 20 30 DFEDRM CC[C@H](C)C[C@H](C)[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000342608356 284379223 /nfs/dbraw/zinc/37/92/23/284379223.db2.gz SMPMPGNKKTUFEY-UWVGGRQHSA-N -1 0 316.373 2.939 20 30 DFEDRM CC(C)N(C)c1ccccc1[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000288554073 220230632 /nfs/dbraw/zinc/23/06/32/220230632.db2.gz JDKJTNFYDOQPNJ-UHFFFAOYSA-N -1 0 319.386 2.797 20 30 DFEDRM N#Cc1cccc(NC(=O)N[C@@]2(C(=O)[O-])CCc3ccccc32)c1 ZINC000618939645 399262782 /nfs/dbraw/zinc/26/27/82/399262782.db2.gz HTKAMNOBTCTOIN-SFHVURJKSA-N -1 0 321.336 2.606 20 30 DFEDRM CC(=Cc1nc2c(s1)CCCC2)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000619096338 399293681 /nfs/dbraw/zinc/29/36/81/399293681.db2.gz NQGCIOPIRCYTNX-VQHVLOKHSA-N -1 0 312.398 2.846 20 30 DFEDRM Cc1cc([N-]S(=O)(=O)c2cc(C)sc2C)n(CCC#N)n1 ZINC000608927470 399301240 /nfs/dbraw/zinc/30/12/40/399301240.db2.gz VMBPSPARTCMCKB-UHFFFAOYSA-N -1 0 324.431 2.584 20 30 DFEDRM COC(=O)c1cccc(NC(=O)c2ccc(C#N)c([O-])c2)c1C ZINC000615423318 399336812 /nfs/dbraw/zinc/33/68/12/399336812.db2.gz OHHAORSKUDTKMC-UHFFFAOYSA-N -1 0 310.309 2.611 20 30 DFEDRM C[C@@H](NC(=O)C[C@@H](C(=O)[O-])c1ccccc1)c1cccc(C#N)c1 ZINC000610334885 399357532 /nfs/dbraw/zinc/35/75/32/399357532.db2.gz AGSRNRYKAPNMCL-CXAGYDPISA-N -1 0 322.364 2.994 20 30 DFEDRM N#Cc1ccc(Br)c(-n2[n-]c3c(c2=O)CCC3)c1 ZINC000601949645 399367252 /nfs/dbraw/zinc/36/72/52/399367252.db2.gz VOEHHJHFEHKMPP-VIFPVBQESA-N -1 0 304.147 2.823 20 30 DFEDRM CC(C)Oc1ccc(NC(=O)C[C@@H](C)CC(=O)[O-])cc1C#N ZINC000601988366 399375782 /nfs/dbraw/zinc/37/57/82/399375782.db2.gz IZFWGEXKSNTZOQ-LLVKDONJSA-N -1 0 304.346 2.785 20 30 DFEDRM C=CCOc1cccc(NC(=O)[C@H](C)S[C@H](C)C(=O)[O-])c1 ZINC000601990670 399376370 /nfs/dbraw/zinc/37/63/70/399376370.db2.gz ZGOIXUILESYBTJ-WDEREUQCSA-N -1 0 309.387 2.785 20 30 DFEDRM N#CCC[C@H](NC(=O)[C@H]1CCC[C@@H]1C(=O)[O-])c1ccccc1 ZINC000601992673 399377404 /nfs/dbraw/zinc/37/74/04/399377404.db2.gz RVWXAYSRZTUJON-KKUMJFAQSA-N -1 0 300.358 2.649 20 30 DFEDRM N#Cc1ccc([N-]S(=O)(=O)c2cccc(Cl)c2F)nc1 ZINC000110121960 194310769 /nfs/dbraw/zinc/31/07/69/194310769.db2.gz FGGTVDOLDTZPCE-UHFFFAOYSA-N -1 0 311.725 2.547 20 30 DFEDRM CSc1ccc(S(=O)(=O)[N-]c2cc(CC#N)ccn2)cc1 ZINC000610783282 399406166 /nfs/dbraw/zinc/40/61/66/399406166.db2.gz MDQOWGDXAYHAEL-UHFFFAOYSA-N -1 0 319.411 2.670 20 30 DFEDRM CCC(C#N)(CC)C(=O)N=c1nc(-c2ccccc2)[n-]s1 ZINC000602240694 399413935 /nfs/dbraw/zinc/41/39/35/399413935.db2.gz MTANCSUJOGQIKY-UHFFFAOYSA-N -1 0 300.387 2.895 20 30 DFEDRM CCC(=O)c1ccc(NS(=O)(=O)CCC(C)(C)C#N)cc1 ZINC000629316635 399569124 /nfs/dbraw/zinc/56/91/24/399569124.db2.gz QHIXXBHWNYVEOQ-UHFFFAOYSA-N -1 0 308.403 2.961 20 30 DFEDRM C=CCCC(C)(C)NC(=O)c1cc(=O)n(-c2ccc(C)cc2)[n-]1 ZINC000620858875 399617538 /nfs/dbraw/zinc/61/75/38/399617538.db2.gz RKMCLXWWHGVRPS-UHFFFAOYSA-N -1 0 313.401 2.949 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2nc3c(s2)CCCCC3)o1 ZINC000289827334 221252382 /nfs/dbraw/zinc/25/23/82/221252382.db2.gz SIWQVJYHXYJQIT-UHFFFAOYSA-N -1 0 323.399 2.677 20 30 DFEDRM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(C#N)o2)cc1 ZINC000289882119 221290644 /nfs/dbraw/zinc/29/06/44/221290644.db2.gz XIQSVTRMQZLKPR-UHFFFAOYSA-N -1 0 319.386 2.798 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)NCc2ccc(Cl)o2)cc1C#N ZINC000603507023 399785086 /nfs/dbraw/zinc/78/50/86/399785086.db2.gz KFFYTJLJJHNMNA-UHFFFAOYSA-N -1 0 323.761 2.557 20 30 DFEDRM C=C(C)C[C@H](NC(=O)Cc1c(C)[nH]c2ccccc21)C(=O)[O-] ZINC000630318625 399873073 /nfs/dbraw/zinc/87/30/73/399873073.db2.gz KMISQCRZSXWBSB-HNNXBMFYSA-N -1 0 300.358 2.554 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@@H](C)Sc1ccc(OC)cc1)C(=O)[O-] ZINC000630318873 399873131 /nfs/dbraw/zinc/87/31/31/399873131.db2.gz NQYMCUSSPPRKJJ-RISCZKNCSA-N -1 0 323.414 2.711 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)CSc1ccc(OCC)cc1)C(=O)[O-] ZINC000630319949 399873245 /nfs/dbraw/zinc/87/32/45/399873245.db2.gz LPWAWOPKGJZDFB-CQSZACIVSA-N -1 0 323.414 2.713 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)c1cccc(OC(F)(F)F)c1)C(=O)[O-] ZINC000630320246 399873247 /nfs/dbraw/zinc/87/32/47/399873247.db2.gz RRQPCSUYMCINJZ-LLVKDONJSA-N -1 0 317.263 2.734 20 30 DFEDRM C=C(C)C[C@H](NC(=O)CCCc1ccc(F)c(F)c1)C(=O)[O-] ZINC000630320144 399873287 /nfs/dbraw/zinc/87/32/87/399873287.db2.gz PTLUCQNZTWBSSV-AWEZNQCLSA-N -1 0 311.328 2.823 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@H]1[C@@H]2c3cccc(Cl)c3C[C@H]12)C(=O)[O-] ZINC000630322398 399873573 /nfs/dbraw/zinc/87/35/73/399873573.db2.gz RPAIRGNNVVVDMJ-SPWCGHHHSA-N -1 0 319.788 2.761 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@H]1SCCc2sccc21)C(=O)[O-] ZINC000630324647 399873864 /nfs/dbraw/zinc/87/38/64/399873864.db2.gz GDDIIMRBKZALFD-JQWIXIFHSA-N -1 0 311.428 2.614 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)c1cc2c(ccc(C)c2C)[nH]1)C(=O)[O-] ZINC000630325082 399874131 /nfs/dbraw/zinc/87/41/31/399874131.db2.gz HGDLRKXBOVVZLT-OAHLLOKOSA-N -1 0 300.358 2.934 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)Cc1cccc(OC(C)C)c1)C(=O)[O-] ZINC000630324624 399874150 /nfs/dbraw/zinc/87/41/50/399874150.db2.gz GBCQFVYSWXYKAG-OAHLLOKOSA-N -1 0 305.374 2.552 20 30 DFEDRM C=C(C)C[C@H](NC(=O)Cc1cn(CC)c2ccccc12)C(=O)[O-] ZINC000630327184 399874602 /nfs/dbraw/zinc/87/46/02/399874602.db2.gz YGLQCDLYQGYRIG-HNNXBMFYSA-N -1 0 314.385 2.739 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F)C(=O)[O-] ZINC000630327037 399874780 /nfs/dbraw/zinc/87/47/80/399874780.db2.gz VKRZPQUVXXTEBK-LOWVWBTDSA-N -1 0 309.312 2.604 20 30 DFEDRM C=CCOc1ccc(C(=O)N2CCC[C@@H](CC(=O)[O-])C2)cc1 ZINC000385888029 543300753 /nfs/dbraw/zinc/30/07/53/543300753.db2.gz NTZMNQCSDXXTTJ-ZDUSSCGKSA-N -1 0 303.358 2.578 20 30 DFEDRM C=CCn1c(=O)c2ccccc2nc1S[C@@H](C(=O)[O-])C1CC1 ZINC000630380345 399879845 /nfs/dbraw/zinc/87/98/45/399879845.db2.gz BFTMSYAROBWDKT-CYBMUJFWSA-N -1 0 316.382 2.538 20 30 DFEDRM C=C(C)C[C@H](NC(=O)N[C@@H]1CCSc2ccccc21)C(=O)[O-] ZINC000630468723 399890994 /nfs/dbraw/zinc/89/09/94/399890994.db2.gz RKNUXLNMKAAUKG-OLZOCXBDSA-N -1 0 320.414 2.942 20 30 DFEDRM C=C(C)C[C@H](NC(=O)N[C@H]1CCCc2ccccc21)C(=O)[O-] ZINC000630469371 399891263 /nfs/dbraw/zinc/89/12/63/399891263.db2.gz OMFIGGAYJABWCV-GJZGRUSLSA-N -1 0 302.374 2.783 20 30 DFEDRM C=C(C)C[C@H](NC(=O)N[C@H](C)c1cccc(OCC)c1)C(=O)[O-] ZINC000630474244 399891794 /nfs/dbraw/zinc/89/17/94/399891794.db2.gz WSAURFBLLXLSDI-DOMZBBRYSA-N -1 0 320.389 2.865 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)N[C@@H]1CCCc2sccc21)C(=O)[O-] ZINC000630474941 399891824 /nfs/dbraw/zinc/89/18/24/399891824.db2.gz AIFHJILCBMPEEM-VXGBXAGGSA-N -1 0 308.403 2.844 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)N[C@H]1CCCOc2ccccc21)C(=O)[O-] ZINC000630474838 399891927 /nfs/dbraw/zinc/89/19/27/399891927.db2.gz ZEAGOWHKKOUCTF-UONOGXRCSA-N -1 0 318.373 2.619 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)NCC(C)(C)c1cccs1)C(=O)[O-] ZINC000630475664 399892260 /nfs/dbraw/zinc/89/22/60/399892260.db2.gz IURSBWUDPPRQGX-LLVKDONJSA-N -1 0 310.419 2.744 20 30 DFEDRM C=CC(C)(C)CCNC(=O)N1CCc2occc2[C@H]1C(=O)[O-] ZINC000630482610 399893028 /nfs/dbraw/zinc/89/30/28/399893028.db2.gz HQDKSAXQCPVUIQ-ZDUSSCGKSA-N -1 0 306.362 2.575 20 30 DFEDRM C=CCCC(C)(C)CNC(=O)N[C@@H](CC(F)(F)F)C(=O)[O-] ZINC000630495638 399894449 /nfs/dbraw/zinc/89/44/49/399894449.db2.gz RDYINWAHDWSYMK-VIFPVBQESA-N -1 0 310.316 2.684 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)s1 ZINC000230333651 146014411 /nfs/dbraw/zinc/01/44/11/146014411.db2.gz ADEYRMJLLCTAQT-UHFFFAOYSA-N -1 0 300.311 2.699 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)s1 ZINC000230333014 146014584 /nfs/dbraw/zinc/01/45/84/146014584.db2.gz NLCVYAMQRQRTKC-UHFFFAOYSA-N -1 0 300.311 2.699 20 30 DFEDRM N#Cc1c(C#N)c2c(nc1NCCCC(=O)[O-])CCCCCC2 ZINC000263423464 146473015 /nfs/dbraw/zinc/47/30/15/146473015.db2.gz QDPJDUIYGZOINV-UHFFFAOYSA-N -1 0 312.373 2.761 20 30 DFEDRM Cc1cccc(F)c1S(=O)(=O)[N-]c1ccc(C#N)c(F)c1 ZINC000357465132 148003186 /nfs/dbraw/zinc/00/31/86/148003186.db2.gz HQKBHQWQAXKZAL-UHFFFAOYSA-N -1 0 308.309 2.946 20 30 DFEDRM CC[C@@H]1CC[C@@H](C)N1C(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000357972573 148196337 /nfs/dbraw/zinc/19/63/37/148196337.db2.gz JCXRNJXVZPAACI-MWLCHTKSSA-N -1 0 305.403 2.784 20 30 DFEDRM Cc1[nH]nc([N-]S(=O)(=O)c2ccc3ccccc3c2)c1C#N ZINC000185645751 158067119 /nfs/dbraw/zinc/06/71/19/158067119.db2.gz KJYSNKHZZJGCBU-UHFFFAOYSA-N -1 0 312.354 2.544 20 30 DFEDRM CON=C([O-])[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000053791409 425888725 /nfs/dbraw/zinc/88/87/25/425888725.db2.gz VLIWPZLZTFGUQK-MRVPVSSYSA-N -1 0 303.145 2.864 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N2CCC[C@@H]2CC(C)C)cc1C#N ZINC000133246172 196324277 /nfs/dbraw/zinc/32/42/77/196324277.db2.gz TVJPRBMGJYDLCG-GFCCVEGCSA-N -1 0 319.430 2.619 20 30 DFEDRM N#CCc1cccc(C([O-])=C(C#N)c2nnc3n2CCCCC3)c1 ZINC000054727637 425891278 /nfs/dbraw/zinc/89/12/78/425891278.db2.gz HHIJLSHMVYMSOI-HNNXBMFYSA-N -1 0 319.368 2.561 20 30 DFEDRM C=CC[C@H]1N(C(=O)c2ccc(C(=O)[O-])cn2)CCCC1(C)C ZINC000668320975 543792481 /nfs/dbraw/zinc/79/24/81/543792481.db2.gz LGQDZJDZOBNNKJ-CQSZACIVSA-N -1 0 302.374 2.987 20 30 DFEDRM C=CCCCS(=O)(=O)[N-]c1scc(C)c1C(=O)OC ZINC000291833133 335084244 /nfs/dbraw/zinc/08/42/44/335084244.db2.gz GJYDXOMNROHTHI-UHFFFAOYSA-N -1 0 303.405 2.551 20 30 DFEDRM N#CC(=C([O-])c1ccn(C(F)F)n1)c1nc2ccccc2o1 ZINC000678922378 544749721 /nfs/dbraw/zinc/74/97/21/544749721.db2.gz PMBPRURBMMDNSK-MRVPVSSYSA-N -1 0 302.240 2.909 20 30 DFEDRM C=CCOc1cccc(NC(=O)N[C@@H](C(=O)[O-])C(C)(C)C)c1 ZINC000679552622 544872967 /nfs/dbraw/zinc/87/29/67/544872967.db2.gz MOCAEVIQGPNFMG-ZDUSSCGKSA-N -1 0 306.362 2.872 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3c2)cc1 ZINC000067507801 425911182 /nfs/dbraw/zinc/91/11/82/425911182.db2.gz LYNZAQQUYBPLBC-UHFFFAOYSA-N -1 0 309.350 2.907 20 30 DFEDRM Cc1oc(C#N)cc1C(=O)Nc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000436058075 269931830 /nfs/dbraw/zinc/93/18/30/269931830.db2.gz JOYNMDPOPDTLQS-UHFFFAOYSA-N -1 0 321.676 2.979 20 30 DFEDRM COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)cc1 ZINC000124582163 425927664 /nfs/dbraw/zinc/92/76/64/425927664.db2.gz FNDXTFBWTPKOLP-UHFFFAOYSA-N -1 0 306.318 2.507 20 30 DFEDRM Cc1cc([N-]S(=O)(=O)c2cccc(C)c2C#N)nn1C(C)C ZINC000421186934 270000741 /nfs/dbraw/zinc/00/07/41/270000741.db2.gz ULFIFBUBUZEZPY-UHFFFAOYSA-N -1 0 318.402 2.753 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)NCC23CCC(CC2)C3)cc1C#N ZINC000534571893 270003072 /nfs/dbraw/zinc/00/30/72/270003072.db2.gz RMHMFLHUDRHRDH-UHFFFAOYSA-N -1 0 317.414 2.691 20 30 DFEDRM CC(C)C[C@H](C)n1nccc1[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000342439646 265821715 /nfs/dbraw/zinc/82/17/15/265821715.db2.gz ADKXVFHVHDLTJZ-NSHDSACASA-N -1 0 322.390 2.756 20 30 DFEDRM CCN1CCN(C(=O)c2ccc(C#N)c([O-])c2)c2ccccc21 ZINC000188384182 266149670 /nfs/dbraw/zinc/14/96/70/266149670.db2.gz IPPBGGOGMJHVBH-UHFFFAOYSA-N -1 0 307.353 2.751 20 30 DFEDRM CC[C@@H]1CCC[C@@H]1CNC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000452523081 267201987 /nfs/dbraw/zinc/20/19/87/267201987.db2.gz ZUXCYJXSJVTCPD-GHMZBOCLSA-N -1 0 319.430 2.937 20 30 DFEDRM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1cnc2ccccc2n1 ZINC000177090513 267312330 /nfs/dbraw/zinc/31/23/30/267312330.db2.gz HMXPFTPRUPNMBC-UHFFFAOYSA-N -1 0 324.365 2.611 20 30 DFEDRM N#Cc1nc(NC(=O)c2ccc(Cl)cc2Cl)[n-]c1C#N ZINC000026273750 425810533 /nfs/dbraw/zinc/81/05/33/425810533.db2.gz FCGWPJBVNXTSLS-UHFFFAOYSA-N -1 0 306.112 2.712 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N[C@H]2CCC[C@H](C)C2)cc1C#N ZINC000030017576 425830610 /nfs/dbraw/zinc/83/06/10/425830610.db2.gz XHYXCXYXNIMVSO-ONGXEEELSA-N -1 0 305.403 2.689 20 30 DFEDRM Cc1cc(C)c([N-]S(=O)(=O)c2cc(C#N)ccc2C)c(C)n1 ZINC000414461488 267988513 /nfs/dbraw/zinc/98/85/13/267988513.db2.gz RXIMDRSGBRZKEJ-UHFFFAOYSA-N -1 0 315.398 2.988 20 30 DFEDRM N#Cc1cc([N-]S(=O)(=O)c2ccccc2)nc2ccccc12 ZINC000351216331 268014376 /nfs/dbraw/zinc/01/43/76/268014376.db2.gz BHUXXEHPYNSDDL-UHFFFAOYSA-N -1 0 309.350 2.907 20 30 DFEDRM COc1cc(CNc2ccc(F)c(C#N)c2)cc([N+](=O)[O-])c1[O-] ZINC000191842509 268016822 /nfs/dbraw/zinc/01/68/22/268016822.db2.gz ZBOIKBGOOGXHFL-UHFFFAOYSA-N -1 0 317.276 2.932 20 30 DFEDRM N#Cc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1[O-] ZINC000188250058 268049047 /nfs/dbraw/zinc/04/90/47/268049047.db2.gz XPIMIRBGFDCBDA-UHFFFAOYSA-N -1 0 310.338 2.968 20 30 DFEDRM N#Cc1ccc(C2(C(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)CC2)cc1 ZINC000189796090 268053710 /nfs/dbraw/zinc/05/37/10/268053710.db2.gz GHAFTMRLSJZFLU-UHFFFAOYSA-N -1 0 323.308 2.842 20 30 DFEDRM COc1ccc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc1OC ZINC000193609175 268074281 /nfs/dbraw/zinc/07/42/81/268074281.db2.gz GPAAELBIIHIHJA-JXMROGBWSA-N -1 0 311.341 2.528 20 30 DFEDRM Cc1c(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)cnn1C ZINC000047371943 425869288 /nfs/dbraw/zinc/86/92/88/425869288.db2.gz ZHOQLHNZKIAXMI-SNVBAGLBSA-N -1 0 308.263 2.632 20 30 DFEDRM COc1cccc(C)c1[N-]S(=O)(=O)c1cccc(C)c1C#N ZINC000194215899 268095162 /nfs/dbraw/zinc/09/51/62/268095162.db2.gz NQTCDOVBPDBWLY-UHFFFAOYSA-N -1 0 316.382 2.985 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2noc3ccccc32)cc1F ZINC000427749493 268261533 /nfs/dbraw/zinc/26/15/33/268261533.db2.gz PTIFVMHZHUFZAU-UHFFFAOYSA-N -1 0 317.301 2.639 20 30 DFEDRM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)o1 ZINC000048598178 425876119 /nfs/dbraw/zinc/87/61/19/425876119.db2.gz QXNKYRWBSSRRGM-BQYQJAHWSA-N -1 0 316.338 2.818 20 30 DFEDRM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2O)c1 ZINC000160714599 425993250 /nfs/dbraw/zinc/99/32/50/425993250.db2.gz GVTOJXLPXAFWNZ-UHFFFAOYSA-N -1 0 308.746 2.718 20 30 DFEDRM Cc1nn(C)cc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000073087548 426023712 /nfs/dbraw/zinc/02/37/12/426023712.db2.gz PWNQWBSNMVNZBT-JTQLQIEISA-N -1 0 308.263 2.632 20 30 DFEDRM C=C[C@](C)(CC)C(=O)N(C)Cc1nc(=O)c2sccc2[n-]1 ZINC000134893889 426197886 /nfs/dbraw/zinc/19/78/86/426197886.db2.gz HENABEKURDZLGZ-OAHLLOKOSA-N -1 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324.299 2.564 20 30 DFEDRM C=CC[C@H](C)NC(=O)C[C@@]1(C(=O)[O-])CCCc2ccccc21 ZINC000634899766 430152229 /nfs/dbraw/zinc/15/22/29/430152229.db2.gz UTNBHOSNPAMTBY-UGSOOPFHSA-N -1 0 301.386 2.816 20 30 DFEDRM C=CC[C@H](C)NC(=O)C[C@]1(C(=O)[O-])CCCc2ccccc21 ZINC000634899765 430152346 /nfs/dbraw/zinc/15/23/46/430152346.db2.gz UTNBHOSNPAMTBY-SCLBCKFNSA-N -1 0 301.386 2.816 20 30 DFEDRM C=CCN(C(=O)C[C@@]1(C(=O)[O-])CCCc2ccccc21)C1CC1 ZINC000634910845 430156811 /nfs/dbraw/zinc/15/68/11/430156811.db2.gz LROXSEYQGCXKAJ-IBGZPJMESA-N -1 0 313.397 2.912 20 30 DFEDRM C=CCN(C(=O)c1c(C)ccc(C)c1C(=O)[O-])[C@@H](C)COC ZINC000634929272 430165071 /nfs/dbraw/zinc/16/50/71/430165071.db2.gz HTEFFLSHMHTXHY-ZDUSSCGKSA-N -1 0 305.374 2.665 20 30 DFEDRM C=CC[C@@H]1CCN(C(=O)[C@](C)(CC(=O)[O-])c2ccc(F)cc2)C1 ZINC000634938985 430168652 /nfs/dbraw/zinc/16/86/52/430168652.db2.gz XYAGQTJRXQIQDG-FZKQIMNGSA-N -1 0 319.376 2.983 20 30 DFEDRM C=CCC[C@H](NC(=O)NC[C@@H](CC)c1ccccc1)C(=O)[O-] ZINC000577713313 430115949 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C=CCOc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])c1 ZINC000567191014 430279916 /nfs/dbraw/zinc/27/99/16/430279916.db2.gz ZAUZIBQYCCGEIR-AWEZNQCLSA-N -1 0 306.362 2.872 20 30 DFEDRM CC(C)c1cc([N-]S(=O)(=O)Cc2ccc(CC#N)cc2)no1 ZINC000568511274 430364144 /nfs/dbraw/zinc/36/41/44/430364144.db2.gz RRSBRGDYSJGSES-UHFFFAOYSA-N -1 0 319.386 2.806 20 30 DFEDRM Cc1c(C#N)c(N2CC[C@@H](C)[C@H](C(=O)[O-])C2)nc2ccccc12 ZINC000570044292 430508160 /nfs/dbraw/zinc/50/81/60/430508160.db2.gz DDALUPXJCGETDR-IAQYHMDHSA-N -1 0 309.369 2.962 20 30 DFEDRM C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccccc1C(C)C ZINC000570050778 430509089 /nfs/dbraw/zinc/50/90/89/430509089.db2.gz MHUDUXBQXPNZDN-LBPRGKRZSA-N -1 0 311.403 2.508 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1cc2ccccc2o1)C(=O)[O-] ZINC000570258106 430527138 /nfs/dbraw/zinc/52/71/38/430527138.db2.gz HCFLBFAEORWNFX-CYBMUJFWSA-N -1 0 302.330 2.651 20 30 DFEDRM N#CCc1ccnc([N-]S(=O)(=O)c2ccc(C3CC3)cc2)c1 ZINC000571631108 430641653 /nfs/dbraw/zinc/64/16/53/430641653.db2.gz 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ZINC000654810357 430816421 /nfs/dbraw/zinc/81/64/21/430816421.db2.gz BXYKFSOJWOSWAN-DYVFJYSZSA-N -1 0 302.374 2.567 20 30 DFEDRM C=C(C)CNS(=O)(=O)c1sc(Br)cc1C ZINC000651651811 430841583 /nfs/dbraw/zinc/84/15/83/430841583.db2.gz LOBRWSUDDJIRCB-UHFFFAOYSA-N -1 0 310.238 2.673 20 30 DFEDRM C=CCCOCCN=c1nc(-c2cc(F)cc(F)c2)[n-]s1 ZINC000645199996 430934273 /nfs/dbraw/zinc/93/42/73/430934273.db2.gz WMTYTEGPFUANPQ-UHFFFAOYSA-N -1 0 311.357 2.910 20 30 DFEDRM Cn1ncc(C2CC2)c1C([O-])=C(C#N)c1nc2ccccc2o1 ZINC000659056716 430950472 /nfs/dbraw/zinc/95/04/72/430950472.db2.gz RQBNQJCHONTIAF-LLVKDONJSA-N -1 0 306.325 2.929 20 30 DFEDRM C=C[C@H](CC(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)[O-])c1ccccc1 ZINC000659244423 430996176 /nfs/dbraw/zinc/99/61/76/430996176.db2.gz GEHJQNCMEIVKJU-CNGORYIKSA-N -1 0 313.397 2.962 20 30 DFEDRM C=CCOC[C@H](NC(=O)C1CC(C)(C)CC(C)(C)C1)C(=O)[O-] ZINC000659156703 430967416 /nfs/dbraw/zinc/96/74/16/430967416.db2.gz NMWONURJSFVMCQ-ZDUSSCGKSA-N -1 0 311.422 2.611 20 30 DFEDRM C=C(C)C[C@@H](C)C(=O)N1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC000659166317 430970842 /nfs/dbraw/zinc/97/08/42/430970842.db2.gz VUWJNWZSLMSQJV-MXWKQRLJSA-N -1 0 307.312 2.700 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H]1CCc2ccc(C)cc21)C(=O)[O-] ZINC000649531964 431143384 /nfs/dbraw/zinc/14/33/84/431143384.db2.gz XYQWYMBIQNTRAS-LSDHHAIUSA-N -1 0 302.374 2.701 20 30 DFEDRM CC(=O)c1ccc(C#N)c(Nc2cnn(C(C)(C)C(=O)[O-])c2)c1 ZINC000662895377 431233485 /nfs/dbraw/zinc/23/34/85/431233485.db2.gz JWVGJBQRWYWSAR-UHFFFAOYSA-N -1 0 312.329 2.521 20 30 DFEDRM C=CCCC(C)(C)NS(=O)(=O)c1ccc(C(=O)[O-])c(C)c1 ZINC000663435137 431420773 /nfs/dbraw/zinc/42/07/73/431420773.db2.gz IOFVOHYDHGXSBH-UHFFFAOYSA-N -1 0 311.403 2.716 20 30 DFEDRM C=CCOc1cccc(NC(=O)NC[C@H](C(=O)[O-])C(C)C)c1 ZINC000653536860 431425155 /nfs/dbraw/zinc/42/51/55/431425155.db2.gz KTGBKKOISIXXKP-AWEZNQCLSA-N -1 0 306.362 2.730 20 30 DFEDRM C=CCOc1cccc(NC(=O)c2ccc3oc(=O)nc-3[n-]2)c1 ZINC000646748454 431383895 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C=CCC[C@@H](NC(=O)N[C@H]1CCCOc2ccccc21)C(=O)[O-] ZINC000565348860 430207092 /nfs/dbraw/zinc/20/70/92/430207092.db2.gz WQBYCRVWGNYEEK-UONOGXRCSA-N -1 0 318.373 2.619 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)NC23CCC(CC2)CC3)cc1C#N ZINC000582046601 430263400 /nfs/dbraw/zinc/26/34/00/430263400.db2.gz HKJUXDFDJLDAPU-UHFFFAOYSA-N -1 0 317.414 2.833 20 30 DFEDRM CC(C)c1csc(C(C#N)=C([O-])c2cc3n(n2)CCC3)n1 ZINC000582164046 430273231 /nfs/dbraw/zinc/27/32/31/430273231.db2.gz GNTXCFFTIGOGBA-NSHDSACASA-N -1 0 300.387 2.899 20 30 DFEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000545999568 430340667 /nfs/dbraw/zinc/34/06/67/430340667.db2.gz SAGHZMOCWOSXHC-UHFFFAOYSA-N -1 0 320.345 2.815 20 30 DFEDRM N#CCCN(C(=O)c1ccc(C#N)c([O-])c1)c1ccc(F)cc1 ZINC000571906547 430660400 /nfs/dbraw/zinc/66/04/00/430660400.db2.gz KLYXTQRSSFQOGE-UHFFFAOYSA-N -1 0 309.300 2.963 20 30 DFEDRM CCc1c(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)cnn1C ZINC000643778772 430630434 /nfs/dbraw/zinc/63/04/34/430630434.db2.gz 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C=CCN(C(=O)C[C@]1(C(=O)[O-])CCCc2ccccc21)C1CC1 ZINC000634910846 430156712 /nfs/dbraw/zinc/15/67/12/430156712.db2.gz LROXSEYQGCXKAJ-LJQANCHMSA-N -1 0 313.397 2.912 20 30 DFEDRM C=CCN(C(=O)CC1(CC(=O)[O-])CCCCC1)[C@H](C)COC ZINC000634929623 430165087 /nfs/dbraw/zinc/16/50/87/430165087.db2.gz PHWNZPMVAXPKJS-CQSZACIVSA-N -1 0 311.422 2.851 20 30 DFEDRM Cc1cc(NC(=O)c2ccc(Cl)cc2[O-])n(CCC#N)n1 ZINC000536689706 430170843 /nfs/dbraw/zinc/17/08/43/430170843.db2.gz PCWPWMKQRNKWHM-UHFFFAOYSA-N -1 0 304.737 2.717 20 30 DFEDRM C=CCN(CCc1ccccc1)C(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000634871924 430141177 /nfs/dbraw/zinc/14/11/77/430141177.db2.gz VCQYVBOLWSGIRZ-CVEARBPZSA-N -1 0 301.386 2.745 20 30 DFEDRM C=CCCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])oc1CC ZINC000564920549 430201538 /nfs/dbraw/zinc/20/15/38/430201538.db2.gz MXNJQYGYRZXJFC-SNVBAGLBSA-N -1 0 315.391 2.563 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H](C(=O)[O-])c1cc(C)cc(C)c1 ZINC000567379556 430284540 /nfs/dbraw/zinc/28/45/40/430284540.db2.gz RLOZZOHPRBNBNP-PMPSAXMXSA-N -1 0 317.385 2.527 20 30 DFEDRM CC(C)c1csc(C(C#N)=C([O-])c2cc3n(n2)CCCO3)n1 ZINC000567011007 430275407 /nfs/dbraw/zinc/27/54/07/430275407.db2.gz MIDVFNZHCZYVBC-SNVBAGLBSA-N -1 0 316.386 2.736 20 30 DFEDRM Cn1cc([N+](=O)[O-])cc1C([O-])=C(C#N)c1nccc2ccccc21 ZINC000568944188 430405741 /nfs/dbraw/zinc/40/57/41/430405741.db2.gz DJSBBQOUARLHTR-AWEZNQCLSA-N -1 0 320.308 2.972 20 30 DFEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1c(C)cccc1F ZINC000547823018 430425614 /nfs/dbraw/zinc/42/56/14/430425614.db2.gz NMNMQKWYCYSXGT-UHFFFAOYSA-N -1 0 320.345 2.815 20 30 DFEDRM Cc1c(C#N)c(NC[C@H](C(=O)[O-])C2CCC2)nc2ccccc12 ZINC000595977432 430504545 /nfs/dbraw/zinc/50/45/45/430504545.db2.gz IUUDCWCBXBVBLO-HNNXBMFYSA-N -1 0 309.369 3.328 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1c(C)cc(C)cc1C)C(=O)[O-] ZINC000571758112 430651243 /nfs/dbraw/zinc/65/12/43/430651243.db2.gz CBQMMGRCODORKC-OAHLLOKOSA-N -1 0 304.390 2.830 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2cnn3c2C[C@@H](C)CC3)n1 ZINC000571522310 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C=CCC1(CNC(=O)NC[C@H](C(=O)[O-])C2CCC2)CCCC1 ZINC000665312442 430894960 /nfs/dbraw/zinc/89/49/60/430894960.db2.gz LNXWOARPAMJBQY-AWEZNQCLSA-N -1 0 308.422 2.923 20 30 DFEDRM C=CCC[C@H](NC(=O)[C@@]1(c2ccccc2)CC1(C)C)C(=O)[O-] ZINC000659154832 430966129 /nfs/dbraw/zinc/96/61/29/430966129.db2.gz VVGHREJOULSWEY-KSSFIOAISA-N -1 0 301.386 2.890 20 30 DFEDRM C=CCOc1ccc(C(=O)N(C)[C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000659160797 430968821 /nfs/dbraw/zinc/96/88/21/430968821.db2.gz VPKGBPOVUDRAPV-HNNXBMFYSA-N -1 0 305.374 2.823 20 30 DFEDRM C=C(C)[C@H](NC(=O)NC[C@@H](C)C(=O)[O-])c1ccc(F)c(F)c1 ZINC000655874903 431197476 /nfs/dbraw/zinc/19/74/76/431197476.db2.gz BCZBKKNCBOOSIQ-RNCFNFMXSA-N -1 0 312.316 2.602 20 30 DFEDRM C=C(CNC(=O)N1CCC(C)(C(=O)[O-])CC1)c1ccccc1 ZINC000646158311 431211190 /nfs/dbraw/zinc/21/11/90/431211190.db2.gz NYIXOQRIKVWPCC-UHFFFAOYSA-N -1 0 302.374 2.596 20 30 DFEDRM C=CCCO[C@H](C)C(=O)Nc1c(=O)[nH][n-]c1-c1ccccc1 ZINC000646462734 431316267 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542620596 /nfs/dbraw/zinc/62/05/96/542620596.db2.gz FZDSFKDFTGYJMW-ZDUSSCGKSA-N -1 0 312.373 2.958 20 30 DFEDRM N#Cc1ccc(SCC(=O)[N-]OCCC(F)(F)F)cc1 ZINC000162595457 542738474 /nfs/dbraw/zinc/73/84/74/542738474.db2.gz NSNROQGKLKJBQW-UHFFFAOYSA-N -1 0 304.293 2.651 20 30 DFEDRM N#CC(=C([O-])c1n[nH]c2c1CCCC2)c1cnc2ccccc2n1 ZINC000191000544 542842025 /nfs/dbraw/zinc/84/20/25/542842025.db2.gz XJVANYZJZCYQTP-LBPRGKRZSA-N -1 0 317.352 2.722 20 30 DFEDRM COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)ccc1OCC#N ZINC000208886673 542869621 /nfs/dbraw/zinc/86/96/21/542869621.db2.gz CXQBOCQBBHKDKS-RQZCQDPDSA-N -1 0 323.304 2.919 20 30 DFEDRM C=CCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)C1(C)C)C(=O)[O-] ZINC000630183639 399848302 /nfs/dbraw/zinc/84/83/02/399848302.db2.gz ZTDALUFYLKFFPT-ZNMIVQPWSA-N -1 0 301.386 2.962 20 30 DFEDRM C=C(C)C[C@H](NC(=O)c1ccc2[nH]c(C)c(C)c2c1)C(=O)[O-] ZINC000630318696 399872930 /nfs/dbraw/zinc/87/29/30/399872930.db2.gz LQMSUJVGGAZECE-HNNXBMFYSA-N -1 0 300.358 2.934 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)CCc1ccc2[nH]ccc2c1)C(=O)[O-] ZINC000630319545 399873079 /nfs/dbraw/zinc/87/30/79/399873079.db2.gz CHARJXPDSSGJLX-OAHLLOKOSA-N -1 0 300.358 2.636 20 30 DFEDRM C=C(C)C[C@H](NC(=O)[C@@H]1CC[C@@H]1c1ccc(F)cc1)C(=O)[O-] ZINC000630321651 399873268 /nfs/dbraw/zinc/87/32/68/399873268.db2.gz KWCADHZQDQAMOV-KFWWJZLASA-N -1 0 305.349 2.855 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)C[C@@H]1OCc2cc(Cl)ccc21)C(=O)[O-] ZINC000630321724 399873279 /nfs/dbraw/zinc/87/32/79/399873279.db2.gz MCIKCXISSQFGEB-KGLIPLIRSA-N -1 0 323.776 2.837 20 30 DFEDRM C=C(C)C[C@H](NC(=O)c1[nH]c(C)c(C(C)=O)c1C(C)C)C(=O)[O-] ZINC000630319899 399873320 /nfs/dbraw/zinc/87/33/20/399873320.db2.gz KRQHIXMQUUCJPO-LBPRGKRZSA-N -1 0 320.389 2.798 20 30 DFEDRM C=C(C)C[C@H](NC(=O)c1ccc(COC(C)C)cc1)C(=O)[O-] ZINC000630320478 399873327 /nfs/dbraw/zinc/87/33/27/399873327.db2.gz XEWQBTFEWUEMRK-HNNXBMFYSA-N -1 0 305.374 2.761 20 30 DFEDRM C=C(C)C[C@H](NC(=O)CCc1cccc(OCC)c1)C(=O)[O-] ZINC000630321374 399873410 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C=C(C)C[C@H](NC(=O)N[C@H](C)c1ccc(F)c(F)c1)C(=O)[O-] ZINC000630469154 399891104 /nfs/dbraw/zinc/89/11/04/399891104.db2.gz VKEUSGJPVDMPLV-RNCFNFMXSA-N -1 0 312.316 2.744 20 30 DFEDRM C=C(C)C[C@H](NC(=O)N[C@H](C)c1cc(C)ccc1OC)C(=O)[O-] ZINC000630468631 399891192 /nfs/dbraw/zinc/89/11/92/399891192.db2.gz SVXGRVYZALWMTA-OCCSQVGLSA-N -1 0 320.389 2.783 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)N[C@H](C)c1ccc(F)c(F)c1)C(=O)[O-] ZINC000630469147 399891199 /nfs/dbraw/zinc/89/11/99/399891199.db2.gz VKEUSGJPVDMPLV-NOZJJQNGSA-N -1 0 312.316 2.744 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)N[C@@H](C)c1cccc(OCC)c1)C(=O)[O-] ZINC000630474246 399891860 /nfs/dbraw/zinc/89/18/60/399891860.db2.gz WSAURFBLLXLSDI-SWLSCSKDSA-N -1 0 320.389 2.865 20 30 DFEDRM C=C(C)C[C@@H](NC(=O)N[C@@H]1CCc2c1cccc2F)C(=O)[O-] ZINC000630473044 399891959 /nfs/dbraw/zinc/89/19/59/399891959.db2.gz BPESGUQFWFTYQN-ZIAGYGMSSA-N -1 0 306.337 2.532 20 30 DFEDRM C=CC[C@@H]1CCN(C(=O)NC[C@@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000626771419 399892153 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ZINC000567083051 341578799 /nfs/dbraw/zinc/57/87/99/341578799.db2.gz MXLFFTFIBJNOPA-JQWIXIFHSA-N -1 0 324.352 2.614 20 30 DFEDRM C=CCOc1ccccc1CNC(=O)NC(CC)(CC)C(=O)[O-] ZINC000568010106 341645421 /nfs/dbraw/zinc/64/54/21/341645421.db2.gz FJLMTWHCUWDARN-UHFFFAOYSA-N -1 0 320.389 2.694 20 30 DFEDRM C=CCC[C@H](NC(=O)COc1ccccc1C(C)C)C(=O)[O-] ZINC000316261471 341667654 /nfs/dbraw/zinc/66/76/54/341667654.db2.gz GCAFTDYEJOXWOA-AWEZNQCLSA-N -1 0 305.374 2.724 20 30 DFEDRM C=CCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)[O-] ZINC000316281126 341667931 /nfs/dbraw/zinc/66/79/31/341667931.db2.gz HKRDTZGUVGSLBB-OAHLLOKOSA-N -1 0 319.382 2.538 20 30 DFEDRM CC(C)c1ccc(-n2cc([O-])c(C(=O)NC[C@@H](C)C#N)n2)cc1 ZINC000176695907 341897762 /nfs/dbraw/zinc/89/77/62/341897762.db2.gz SVRQTIOINZNIEP-LBPRGKRZSA-N -1 0 312.373 2.591 20 30 DFEDRM Cn1c2ccccc2nc1C(C#N)=C([O-])c1coc(C2CC2)n1 ZINC000683902506 546116695 /nfs/dbraw/zinc/11/66/95/546116695.db2.gz ZLRPYNYAZXNWTK-NSHDSACASA-N -1 0 306.325 2.929 20 30 DFEDRM 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UNBAYTFDWPOYEF-UHFFFAOYSA-N -1 0 317.326 2.576 20 30 DFEDRM N#Cc1nc(NC(=O)c2cccc(C(F)(F)F)c2F)[n-]c1C#N ZINC000080002070 426209046 /nfs/dbraw/zinc/20/90/46/426209046.db2.gz KWQZQQAEYMDPSP-UHFFFAOYSA-N -1 0 323.209 2.563 20 30 DFEDRM CC[C@H]1CCCN(C(=O)c2cc(C#N)c(SC)[n-]c2=O)CC1 ZINC000117422678 426214612 /nfs/dbraw/zinc/21/46/12/426214612.db2.gz CWKVNGOJOPUWJB-NSHDSACASA-N -1 0 319.430 2.621 20 30 DFEDRM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cn2)cc1 ZINC000091051077 426337599 /nfs/dbraw/zinc/33/75/99/426337599.db2.gz PZPJHFWFCDRHMR-UHFFFAOYSA-N -1 0 317.370 2.541 20 30 DFEDRM COc1ccsc1S(=O)(=O)[N-]c1ccc(F)c(C#N)c1 ZINC000121384664 426338901 /nfs/dbraw/zinc/33/89/01/426338901.db2.gz PJXCNCVVAKUTHQ-UHFFFAOYSA-N -1 0 312.347 2.568 20 30 DFEDRM C=C(C)CN(CC)S(=O)(=O)c1ccc(CC)c(C(=O)[O-])c1 ZINC000152933883 426361881 /nfs/dbraw/zinc/36/18/81/426361881.db2.gz PHWNQDZGYARWJS-UHFFFAOYSA-N -1 0 311.403 2.534 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2ccnc(-n3cccn3)c2)n1 ZINC000123797081 426453821 /nfs/dbraw/zinc/45/38/21/426453821.db2.gz BCPYJVRMEYAWGV-GFCCVEGCSA-N -1 0 309.354 2.522 20 30 DFEDRM N#Cc1cccnc1[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000186703420 426583353 /nfs/dbraw/zinc/58/33/53/426583353.db2.gz RTQFSISHPPHPCD-UHFFFAOYSA-N -1 0 311.725 2.547 20 30 DFEDRM C[C@H](C1CC1)n1cc([N-]S(=O)(=O)c2cccc(C#N)c2)cn1 ZINC000187727460 426688550 /nfs/dbraw/zinc/68/85/50/426688550.db2.gz FSNBOUOMLGDHLS-LLVKDONJSA-N -1 0 316.386 2.527 20 30 DFEDRM CC(=O)Nc1cc(NC(=O)c2ccc(C#N)c([O-])c2)ccc1F ZINC000188249102 426736659 /nfs/dbraw/zinc/73/66/59/426736659.db2.gz LKYQOGWOUWLBKM-UHFFFAOYSA-N -1 0 313.288 2.614 20 30 DFEDRM CC(C)(C)c1nsc([N-]S(=O)(=O)c2ccc(C#N)cc2)n1 ZINC000282258551 426865078 /nfs/dbraw/zinc/86/50/78/426865078.db2.gz HIYKDAPZGIBACJ-UHFFFAOYSA-N -1 0 322.415 2.508 20 30 DFEDRM O=C(CC1(C(=O)[O-])CCCC1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 ZINC000328673731 426988496 /nfs/dbraw/zinc/98/84/96/426988496.db2.gz JFYYUTXQESONDN-IACUBPJLSA-N -1 0 307.390 2.936 20 30 DFEDRM C=CCC[C@H](NC(=O)CCCc1ccc(OC)cc1)C(=O)[O-] ZINC000262836252 427378473 /nfs/dbraw/zinc/37/84/73/427378473.db2.gz GJVLXKJZCBHTCQ-HNNXBMFYSA-N -1 0 305.374 2.554 20 30 DFEDRM C=CCCO[C@H](C)C(=O)N[C@@H](c1ccccc1)[C@H](C)C(=O)[O-] ZINC000262483950 427358540 /nfs/dbraw/zinc/35/85/40/427358540.db2.gz KVGVLSVKTHQAJQ-GZBFAFLISA-N -1 0 305.374 2.546 20 30 DFEDRM C=C(C)C[C@@H](C)C(=O)NCCc1ccc(C(=O)[O-])cc1OC ZINC000263350903 427468545 /nfs/dbraw/zinc/46/85/45/427468545.db2.gz PPWCLJSAGPWJCG-GFCCVEGCSA-N -1 0 305.374 2.654 20 30 DFEDRM C=CCC1(C(=O)NC[C@H](C(=O)[O-])c2ccc(F)cc2)CCC1 ZINC000263480234 427497657 /nfs/dbraw/zinc/49/76/57/427497657.db2.gz AMMLCJCXVOKKGQ-AWEZNQCLSA-N -1 0 305.349 2.857 20 30 DFEDRM C=CCC[C@H](NC(=O)c1ccc(OC)cc1OCCC)C(=O)[O-] ZINC000263512033 427507825 /nfs/dbraw/zinc/50/78/25/427507825.db2.gz CNYXHGATZKSVKD-AWEZNQCLSA-N -1 0 321.373 2.633 20 30 DFEDRM C=CCN(CCc1ccco1)C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000263439389 427490747 /nfs/dbraw/zinc/49/07/47/427490747.db2.gz DDOKDAXQVUZCGX-UHFFFAOYSA-N -1 0 320.389 2.663 20 30 DFEDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)cn1 ZINC000349950540 427903584 /nfs/dbraw/zinc/90/35/84/427903584.db2.gz YASKFVFGZIWNJN-UHFFFAOYSA-N -1 0 307.762 2.716 20 30 DFEDRM CSCc1ccc([N-]S(=O)(=O)c2ccc(C#N)o2)cc1 ZINC000340965358 427964552 /nfs/dbraw/zinc/96/45/52/427964552.db2.gz RWLGLYQZOSDPDN-UHFFFAOYSA-N -1 0 308.384 2.815 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2sc3nccn3c2C)n1 ZINC000353092356 428380957 /nfs/dbraw/zinc/38/09/57/428380957.db2.gz UVIIMRRKFFHASP-VIFPVBQESA-N -1 0 302.384 2.959 20 30 DFEDRM CC(C)CC[C@H](C)[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000342597504 428435242 /nfs/dbraw/zinc/43/52/42/428435242.db2.gz HMROXIFZSYAIRL-JTQLQIEISA-N -1 0 316.373 2.939 20 30 DFEDRM CC1CCC([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)CC1 ZINC000342605581 428436729 /nfs/dbraw/zinc/43/67/29/428436729.db2.gz YSNBVFJIRNQFIB-UHFFFAOYSA-N -1 0 314.357 2.693 20 30 DFEDRM C[C@@H](C(=O)Nc1ccc([O-])c([N+](=O)[O-])c1)c1cccc(C#N)c1 ZINC000360766282 428431482 /nfs/dbraw/zinc/43/14/82/428431482.db2.gz ULKBVKGWINEQJK-SNVBAGLBSA-N -1 0 311.297 2.914 20 30 DFEDRM C=CCCC[C@@H](C)NS(=O)(=O)c1c(C)csc1C(=O)[O-] ZINC000398051108 428520338 /nfs/dbraw/zinc/52/03/38/428520338.db2.gz AIKOZFCYINIHCH-SNVBAGLBSA-N -1 0 317.432 2.778 20 30 DFEDRM CSc1c(C([O-])=C(C#N)c2nc3ccccc3[nH]2)cnn1C ZINC000361195127 428546641 /nfs/dbraw/zinc/54/66/41/428546641.db2.gz YGYJTWATBNXALR-SECBINFHSA-N -1 0 311.370 2.508 20 30 DFEDRM COc1cncc(C([O-])=C(C#N)c2nccc3ccccc32)n1 ZINC000361526030 428572726 /nfs/dbraw/zinc/57/27/26/428572726.db2.gz OWRLVYMPEFVDNE-CYBMUJFWSA-N -1 0 304.309 2.523 20 30 DFEDRM COCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C#N)cc1 ZINC000353792889 428717426 /nfs/dbraw/zinc/71/74/26/428717426.db2.gz IYGMLQKICJVABF-UHFFFAOYSA-N -1 0 320.345 2.645 20 30 DFEDRM CC(C)(CC(=O)N[C@H]1CCCc2cc(C#N)ccc21)C(=O)[O-] ZINC000416391727 428730607 /nfs/dbraw/zinc/73/06/07/428730607.db2.gz RBSONFDIHQTTIM-AWEZNQCLSA-N -1 0 300.358 2.553 20 30 DFEDRM CC[C@@H](C#N)NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000358814145 428687476 /nfs/dbraw/zinc/68/74/76/428687476.db2.gz DGGHYURZHQZINO-VIFPVBQESA-N -1 0 307.202 2.715 20 30 DFEDRM O=C([O-])[C@@H]1C[C@@H]1C(=O)Nc1cccc(C#Cc2ccccc2)c1 ZINC000362495758 428770813 /nfs/dbraw/zinc/77/08/13/428770813.db2.gz DOLDQIDAURLZQQ-DLBZAZTESA-N -1 0 305.333 2.746 20 30 DFEDRM CC(C)Oc1ccc(C(=O)[O-])cc1NCc1cc(C#N)n(C)c1 ZINC000417567452 428866745 /nfs/dbraw/zinc/86/67/45/428866745.db2.gz NQKVJLZNNRMSAD-UHFFFAOYSA-N -1 0 313.357 2.994 20 30 DFEDRM CC(C)Oc1ccc(NC(=O)N(C)CCCC(=O)[O-])cc1C#N ZINC000417768516 428870443 /nfs/dbraw/zinc/87/04/43/428870443.db2.gz UOXGADWNOZPOBR-UHFFFAOYSA-N -1 0 319.361 2.674 20 30 DFEDRM COCCc1nc(=N[C@H]2CCCc3cc(C#N)ccc32)s[n-]1 ZINC000419014349 428926598 /nfs/dbraw/zinc/92/65/98/428926598.db2.gz KBDGQBVJKBPCGN-AWEZNQCLSA-N -1 0 314.414 2.510 20 30 DFEDRM C=CCCCCNC(=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000354283052 428952736 /nfs/dbraw/zinc/95/27/36/428952736.db2.gz IMAIKQLGJNNLMR-UHFFFAOYSA-N -1 0 303.337 2.803 20 30 DFEDRM Cc1nc2c(cnn2C(C)C)cc1C([O-])=C(C#N)c1ccncn1 ZINC000354455596 428985350 /nfs/dbraw/zinc/98/53/50/428985350.db2.gz AYJZRNWCYGGTLD-AWEZNQCLSA-N -1 0 320.356 2.601 20 30 DFEDRM N#CC(=C([O-])c1csc(Nc2ccccn2)n1)c1ccncn1 ZINC000354457423 428988775 /nfs/dbraw/zinc/98/87/75/428988775.db2.gz AXRPUFYSOQITCO-SNVBAGLBSA-N -1 0 322.353 2.562 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)N2CC(C)(C)C[C@H]2C)cc1C#N ZINC000412774009 429099184 /nfs/dbraw/zinc/09/91/84/429099184.db2.gz CMVFWHURLBOUOR-SECBINFHSA-N -1 0 305.403 2.641 20 30 DFEDRM N#Cc1ccc(C(=O)N2CCc3cc(F)c(F)cc32)cc1[O-] ZINC000442637687 429233584 /nfs/dbraw/zinc/23/35/84/429233584.db2.gz XZYJYYIKNDQBSL-UHFFFAOYSA-N -1 0 300.264 2.745 20 30 DFEDRM CCc1cccnc1[N-]S(=O)(=O)c1ccc(C#N)cc1C ZINC000443417901 429249612 /nfs/dbraw/zinc/24/96/12/429249612.db2.gz MNZUHQARALOJSK-UHFFFAOYSA-N -1 0 301.371 2.625 20 30 DFEDRM CCc1cccnc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000443425197 429249618 /nfs/dbraw/zinc/24/96/18/429249618.db2.gz XSCPIFIOBBIGKT-UHFFFAOYSA-N -1 0 321.789 2.970 20 30 DFEDRM C=CCCc1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000443419519 429250117 /nfs/dbraw/zinc/25/01/17/429250117.db2.gz VVVHOFUCDQUPDS-UHFFFAOYSA-N -1 0 320.370 2.632 20 30 DFEDRM C#CCN(Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000491096718 429324258 /nfs/dbraw/zinc/32/42/58/429324258.db2.gz VRTJZAXDBSJMHA-UHFFFAOYSA-N -1 0 310.309 2.576 20 30 DFEDRM C=CCCCS(=O)(=O)N(CC(=O)[O-])[C@@H](C)C1CCCCC1 ZINC000517914967 429402745 /nfs/dbraw/zinc/40/27/45/429402745.db2.gz AXDPPTLUGZZWGH-ZDUSSCGKSA-N -1 0 317.451 2.638 20 30 DFEDRM Cc1ccc(O)c(C[NH+]2CCC(C#N)(c3ccccn3)CC2)n1 ZINC000367077695 429574522 /nfs/dbraw/zinc/57/45/22/429574522.db2.gz LJNWEBCPXMNTDZ-UHFFFAOYSA-N -1 0 308.385 2.548 20 30 DFEDRM C[C@@H]1CCN(c2ccc(Br)cc2C#N)C[C@H]1C(=O)[O-] ZINC000521043802 429535980 /nfs/dbraw/zinc/53/59/80/429535980.db2.gz KIBKBKIGBQXCFL-BXKDBHETSA-N -1 0 323.190 2.868 20 30 DFEDRM CCc1noc2ncc(C([O-])=C(C#N)c3cc(C)nc(C)n3)cc12 ZINC000524431480 429623981 /nfs/dbraw/zinc/62/39/81/429623981.db2.gz LOLBXVANOHTHKZ-CYBMUJFWSA-N -1 0 321.340 2.682 20 30 DFEDRM C=CCC1(S(=O)(=O)[N-]C(=O)/C=C\c2ccc(C)cc2)CC1 ZINC000493591329 429791476 /nfs/dbraw/zinc/79/14/76/429791476.db2.gz PRFRBSJNDROTEA-HJWRWDBZSA-N -1 0 305.399 2.563 20 30 DFEDRM CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)c1cccc(C(C)C)c1 ZINC000528970269 429943478 /nfs/dbraw/zinc/94/34/78/429943478.db2.gz CJEFRYXXRPKPOZ-UHFFFAOYSA-N -1 0 322.430 2.945 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1cccc2c1OC(C)(C)CC2 ZINC000530147612 430099396 /nfs/dbraw/zinc/09/93/96/430099396.db2.gz FCTRSSWAZPPDSM-LBPRGKRZSA-N -1 0 308.403 2.834 20 30 DFEDRM C=CCC[C@H](NC(=O)Nc1ccc(COCC)cc1)C(=O)[O-] ZINC000576118135 430102557 /nfs/dbraw/zinc/10/25/57/430102557.db2.gz SSOZCHFBWXROBW-AWEZNQCLSA-N -1 0 306.362 2.764 20 30 DFEDRM CC1(c2nc(=NC(=O)c3ccc(Cl)c(C#N)c3)s[n-]2)CC1 ZINC000529697357 430052228 /nfs/dbraw/zinc/05/22/28/430052228.db2.gz FXZWMJPWAOXBQJ-UHFFFAOYSA-N -1 0 318.789 2.789 20 30 DFEDRM N#CCc1ccnc([N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000532162575 430152887 /nfs/dbraw/zinc/15/28/87/430152887.db2.gz LHCOUQXKODAJNR-UHFFFAOYSA-N -1 0 313.791 2.663 20 30 DFEDRM N#CCc1cccc(C(=O)NC2(CC(=O)[O-])CCCCC2)c1 ZINC000532256522 430152936 /nfs/dbraw/zinc/15/29/36/430152936.db2.gz BZPRMGIHEODOJB-UHFFFAOYSA-N -1 0 300.358 2.660 20 30 DFEDRM CC(C)(C)CCC[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000532320416 430153608 /nfs/dbraw/zinc/15/36/08/430153608.db2.gz NBQMPIVMOAFBPB-UHFFFAOYSA-N -1 0 316.373 2.941 20 30 DFEDRM C=C1CCN(C(=O)C[C@]2(C(=O)[O-])CCCc3ccccc32)CC1 ZINC000634912191 430156305 /nfs/dbraw/zinc/15/63/05/430156305.db2.gz VDOGAOQLVWXWKT-LJQANCHMSA-N -1 0 313.397 2.914 20 30 DFEDRM C=CCC1(NC(=O)[C@](C)(CC(=O)[O-])CC(C)C)CCOCC1 ZINC000634928163 430163684 /nfs/dbraw/zinc/16/36/84/430163684.db2.gz GYGYATWEZYRRFE-INIZCTEOSA-N -1 0 311.422 2.755 20 30 DFEDRM C=CC[C@H]1CCN(C(=O)C[C@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000634938376 430167922 /nfs/dbraw/zinc/16/79/22/430167922.db2.gz 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430386699 /nfs/dbraw/zinc/38/66/99/430386699.db2.gz VFCKOBPBOLUBRQ-LBPRGKRZSA-N -1 0 320.345 2.610 20 30 DFEDRM Cn1cc([N+](=O)[O-])cc1C([O-])=C(C#N)c1nccc2ccccc21 ZINC000568944189 430406338 /nfs/dbraw/zinc/40/63/38/430406338.db2.gz DJSBBQOUARLHTR-CQSZACIVSA-N -1 0 320.308 2.972 20 30 DFEDRM C=CCC[C@H](NC(=O)NCc1ccccc1OC(C)C)C(=O)[O-] ZINC000569194933 430430440 /nfs/dbraw/zinc/43/04/40/430430440.db2.gz GKOHRAREDPDLFO-AWEZNQCLSA-N -1 0 320.389 2.692 20 30 DFEDRM C=CCC[C@H](NC(=O)NCc1cc2ccccc2o1)C(=O)[O-] ZINC000570258107 430526802 /nfs/dbraw/zinc/52/68/02/430526802.db2.gz HCFLBFAEORWNFX-ZDUSSCGKSA-N -1 0 302.330 2.651 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N1CC[C@@H](C(=O)[O-])c2ccccc21 ZINC000643846435 430637186 /nfs/dbraw/zinc/63/71/86/430637186.db2.gz IITMQAGDSDPEJG-FMKPAKJESA-N -1 0 315.369 2.573 20 30 DFEDRM N#CC(=C([O-])c1cnn2c1OCCC2)c1nccc2ccccc21 ZINC000555666381 430671804 /nfs/dbraw/zinc/67/18/04/430671804.db2.gz YFPXOBYRCHZISV-AWEZNQCLSA-N -1 0 318.336 2.704 20 30 DFEDRM 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C[C@@H](C#N)CSc1ccccc1NC(=O)[C@@H](C)CC(=O)[O-] ZINC000825966570 602154208 /nfs/dbraw/zinc/15/42/08/602154208.db2.gz HJWBQPREHGNBOZ-QWRGUYRKSA-N -1 0 306.387 2.988 20 30 DFEDRM C[C@H](CC(=O)[O-])C(=O)N[C@@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000827272407 602155163 /nfs/dbraw/zinc/15/51/63/602155163.db2.gz OFRGTRWAKIFMTO-HQJQHLMTSA-N -1 0 315.156 2.785 20 30 DFEDRM C#CCOc1ccc(C(=O)Nc2cc(C(=O)[O-])cs2)cc1 ZINC000191342579 602184826 /nfs/dbraw/zinc/18/48/26/602184826.db2.gz JHCSHZXRJWWNDH-UHFFFAOYSA-N -1 0 301.323 2.711 20 30 DFEDRM O=C([O-])c1ccc(O)c(C=NNCc2cnc3ccccc3c2)c1 ZINC000833321728 602185078 /nfs/dbraw/zinc/18/50/78/602185078.db2.gz KZCHBENTVBVEBR-UHFFFAOYSA-N -1 0 321.336 2.762 20 30 DFEDRM C[C@@H](NC(=O)c1cccc(Nc2ccc(C#N)cc2)c1)C(=O)[O-] ZINC000737688829 602248090 /nfs/dbraw/zinc/24/80/90/602248090.db2.gz HPGIJZFOOOBMMI-LLVKDONJSA-N -1 0 309.325 2.505 20 30 DFEDRM CN(C[C@H]1CCCN(Cc2ccc(F)cc2C#N)C1)C(=O)[O-] ZINC000739637007 602315241 /nfs/dbraw/zinc/31/52/41/602315241.db2.gz 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ZINC000533667749 430160626 /nfs/dbraw/zinc/16/06/26/430160626.db2.gz YGLSLVIDOSGHJB-MRVPVSSYSA-N -1 0 316.267 2.989 20 30 DFEDRM C=CC[C@@H]1CCN(C(=O)C[C@@](C)(C(=O)[O-])c2ccccc2)C1 ZINC000634938377 430168274 /nfs/dbraw/zinc/16/82/74/430168274.db2.gz GODVGYLGMIITST-RDTXWAMCSA-N -1 0 301.386 2.844 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)C(=O)[O-] ZINC000577703203 430115794 /nfs/dbraw/zinc/11/57/94/430115794.db2.gz NNWFPRDEVXJICS-BFHYXJOUSA-N -1 0 322.792 2.915 20 30 DFEDRM C=CCN(Cc1ccccc1)C(=O)C[C@]1(C(=O)[O-])CCSC1 ZINC000634864759 430138972 /nfs/dbraw/zinc/13/89/72/430138972.db2.gz UYSTVZWORXZXGX-QGZVFWFLSA-N -1 0 319.426 2.799 20 30 DFEDRM C=CCN(Cc1ccccc1F)C(=O)[C@@H]1CCC[C@H]1C(=O)[O-] ZINC000634870855 430140348 /nfs/dbraw/zinc/14/03/48/430140348.db2.gz UUCXUNMTLBEJPC-ZIAGYGMSSA-N -1 0 305.349 2.841 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1cc2cc(C)ccc2o1)C(=O)[O-] ZINC000563433931 430188600 /nfs/dbraw/zinc/18/86/00/430188600.db2.gz QPLBEKADOSKCOU-CQSZACIVSA-N -1 0 316.357 2.960 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2cnc3cc(C)nn3c2C)n1 ZINC000642281858 430508824 /nfs/dbraw/zinc/50/88/24/430508824.db2.gz OTWUXUSZJNAYRL-NSHDSACASA-N -1 0 311.370 2.601 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2cn(C)nc2C2CCC2)n1 ZINC000643023156 430542184 /nfs/dbraw/zinc/54/21/84/430542184.db2.gz YQTUTJRDQLRXIW-LLVKDONJSA-N -1 0 300.387 2.943 20 30 DFEDRM N#Cc1c(F)cc(CNC(=O)c2cc(F)c([O-])c(F)c2)cc1F ZINC000555535634 430669185 /nfs/dbraw/zinc/66/91/85/430669185.db2.gz VFKJMBBEXKJFRB-UHFFFAOYSA-N -1 0 324.233 2.750 20 30 DFEDRM C=CCC[C@@H](NC(=O)c1cccc2c1OCC2(C)C)C(=O)[O-] ZINC000571939406 430662623 /nfs/dbraw/zinc/66/26/23/430662623.db2.gz NTKMHFYASCRCEK-CYBMUJFWSA-N -1 0 303.358 2.506 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@@H]1CCC[C@@H](SCC)C1)C(=O)[O-] ZINC000572721442 430696095 /nfs/dbraw/zinc/69/60/95/430696095.db2.gz ROXQVLMFKPEUAS-UPJWGTAASA-N -1 0 314.451 2.769 20 30 DFEDRM C=CC[C@H](CC)NC(=O)N[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000572838289 430697385 /nfs/dbraw/zinc/69/73/85/430697385.db2.gz BJPGOQABNKEWMJ-JSGCOSHPSA-N -1 0 308.353 2.914 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@H]1C[C@H](c2cccc(F)c2)C1)C(=O)[O-] ZINC000573079839 430699728 /nfs/dbraw/zinc/69/97/28/430699728.db2.gz LZKGFAYZLLVLHH-QEJZJMRPSA-N -1 0 320.364 2.790 20 30 DFEDRM C=CCC[C@H](NC(=O)c1cc2cccc(OC)c2o1)C(=O)[O-] ZINC000648345037 430755545 /nfs/dbraw/zinc/75/55/45/430755545.db2.gz IXPOAWTVAMJGED-NSHDSACASA-N -1 0 303.314 2.591 20 30 DFEDRM C=CCC[C@@H](NC(=O)c1cc2cccc(OC)c2o1)C(=O)[O-] ZINC000648345036 430755730 /nfs/dbraw/zinc/75/57/30/430755730.db2.gz IXPOAWTVAMJGED-LLVKDONJSA-N -1 0 303.314 2.591 20 30 DFEDRM C=CCN(Cc1ccccc1)C(=O)NC[C@H](C(=O)[O-])C1CCC1 ZINC000665328915 430899784 /nfs/dbraw/zinc/89/97/84/430899784.db2.gz VZSJBIMWIXSSKD-INIZCTEOSA-N -1 0 316.401 2.885 20 30 DFEDRM CC(=O)c1cc(C([O-])=C(C#N)c2ccncn2)ccc1OC(C)C ZINC000659115194 430953189 /nfs/dbraw/zinc/95/31/89/430953189.db2.gz QGQRLAGSGGTITJ-OAHLLOKOSA-N -1 0 323.352 2.956 20 30 DFEDRM C=CCC(C)(C)CNC(=O)NC[C@@](C)(C(=O)[O-])c1ccccc1 ZINC000652096858 430959760 /nfs/dbraw/zinc/95/97/60/430959760.db2.gz PPIYPZXUZIRDRK-GOSISDBHSA-N -1 0 318.417 2.930 20 30 DFEDRM C=C[C@@H](C(=O)[O-])N1CCO[C@H](c2ccccc2C(F)(F)F)C1 ZINC000652437422 431051676 /nfs/dbraw/zinc/05/16/76/431051676.db2.gz NHVGDFYBYODHLQ-STQMWFEESA-N -1 0 315.291 2.718 20 30 DFEDRM C=C[C@H](C(=O)[O-])N1CCc2cc(Br)cc(C)c2C1 ZINC000652442810 431052882 /nfs/dbraw/zinc/05/28/82/431052882.db2.gz XOVSOKIOGCIEEI-CYBMUJFWSA-N -1 0 310.191 2.755 20 30 DFEDRM C=CCN(Cc1cccs1)C(=O)NC[C@@H](C(=O)[O-])C(C)C ZINC000655890717 431205893 /nfs/dbraw/zinc/20/58/93/431205893.db2.gz OYKNEOBTANKPGQ-CYBMUJFWSA-N -1 0 310.419 2.803 20 30 DFEDRM C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H](C)C(=O)[O-] ZINC000655889245 431206733 /nfs/dbraw/zinc/20/67/33/431206733.db2.gz UEAXPLBOHWVUIG-VIFPVBQESA-N -1 0 316.810 2.820 20 30 DFEDRM C=CCNC(=O)c1ccc(NC[C@H](CC(=O)[O-])CC(C)C)nc1 ZINC000662897414 431232406 /nfs/dbraw/zinc/23/24/06/431232406.db2.gz GUHGDROVFFDJRY-ZDUSSCGKSA-N -1 0 319.405 2.546 20 30 DFEDRM C=CCCCS(=O)(=O)[N-]c1nc(CN(CC)CC)cs1 ZINC000656185317 431295796 /nfs/dbraw/zinc/29/57/96/431295796.db2.gz VSPSIVQCBUNISZ-UHFFFAOYSA-N -1 0 317.480 2.693 20 30 DFEDRM C=CCCC[C@H](C)NC(=O)N[C@H](C(=O)[O-])c1cccc(OC)c1 ZINC000656580629 431437321 /nfs/dbraw/zinc/43/73/21/431437321.db2.gz MFJRSJHKIRJWCG-WFASDCNBSA-N -1 0 320.389 2.865 20 30 DFEDRM C=CCCC1(CNC(=O)N[C@H](CCF)C(=O)[O-])CCCC1 ZINC000656588252 431441080 /nfs/dbraw/zinc/44/10/80/431441080.db2.gz HNWFDJCYOAHALL-GFCCVEGCSA-N -1 0 300.374 2.625 20 30 DFEDRM CCn1ccc(C([O-])=C(C#N)c2ccc(C(F)(F)F)cn2)n1 ZINC000647181324 431499889 /nfs/dbraw/zinc/49/98/89/431499889.db2.gz VZAFMPSJHIVEHK-SNVBAGLBSA-N -1 0 308.263 2.807 20 30 DFEDRM CN(C)c1cc(C([O-])=C(C#N)c2nc(C3CC3)cs2)ccn1 ZINC000647379109 431573004 /nfs/dbraw/zinc/57/30/04/431573004.db2.gz AOMWWZHNBWVQEC-GFCCVEGCSA-N -1 0 312.398 2.972 20 30 DFEDRM CCCn1cc(C([O-])=C(C#N)c2nc(C3CC3)cs2)nn1 ZINC000647378655 431573337 /nfs/dbraw/zinc/57/33/37/431573337.db2.gz OMECSSQTGJVJRR-JTQLQIEISA-N -1 0 301.375 2.512 20 30 DFEDRM CCC(CC)(CC)CNC(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC000158571885 295364500 /nfs/dbraw/zinc/36/45/00/295364500.db2.gz ICXCNJHFXGNNBX-UHFFFAOYSA-N -1 0 321.446 2.915 20 30 DFEDRM C[C@H](C1CC1)n1nccc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000171342653 298261174 /nfs/dbraw/zinc/26/11/74/298261174.db2.gz JHJYKFLYJUIIRY-LLVKDONJSA-N -1 0 316.386 2.527 20 30 DFEDRM C[C@H]1C[C@H](C(=O)[O-])CN(c2nc(C(F)(F)F)ccc2C#N)C1 ZINC000263101981 300474680 /nfs/dbraw/zinc/47/46/80/300474680.db2.gz CWRZLEPUUZZLSZ-WPRPVWTQSA-N -1 0 313.279 2.519 20 30 DFEDRM Cc1cccc(O)c1[N-]S(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000537394445 301298921 /nfs/dbraw/zinc/29/89/21/301298921.db2.gz MXTXECOUTSBGRT-UHFFFAOYSA-N -1 0 324.308 2.651 20 30 DFEDRM Cc1cc(N2CCC[C@@H]2C(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000262104041 301336008 /nfs/dbraw/zinc/33/60/08/301336008.db2.gz JGXJRKNGTLPOBH-OAHLLOKOSA-N -1 0 320.352 2.721 20 30 DFEDRM N#Cc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)nc2ccccc12 ZINC000563944887 302110372 /nfs/dbraw/zinc/11/03/72/302110372.db2.gz CCPQYDLNPNBBQX-SCLBCKFNSA-N -1 0 307.353 2.798 20 30 DFEDRM CCOc1cc(C#N)cc(-c2ccc(C)o2)c1OCC(=O)[O-] ZINC000571582353 302623915 /nfs/dbraw/zinc/62/39/15/302623915.db2.gz RGGLWFXOVSGGEQ-UHFFFAOYSA-N -1 0 301.298 2.989 20 30 DFEDRM COc1cc(C#N)ccc1NC(=O)CC1(C(=O)[O-])CCCC1 ZINC000388341964 323329967 /nfs/dbraw/zinc/32/99/67/323329967.db2.gz HCTYSWBZOPBLBW-UHFFFAOYSA-N -1 0 302.330 2.540 20 30 DFEDRM C=CC[C@@H](CC)NC(=O)N(C)[C@H](Cc1ccccc1)C(=O)[O-] ZINC000570903929 332837955 /nfs/dbraw/zinc/83/79/55/332837955.db2.gz XGDOVEGTSUQIHS-HUUCEWRRSA-N -1 0 304.390 2.678 20 30 DFEDRM Cc1nn(C)c(C)c1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H](C)C1 ZINC000076761383 331673324 /nfs/dbraw/zinc/67/33/24/331673324.db2.gz WLWAJKPXCLQWNI-BXKDBHETSA-N -1 0 313.423 2.508 20 30 DFEDRM O=C([O-])[C@H]1CCCN1C(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000558148560 331880071 /nfs/dbraw/zinc/88/00/71/331880071.db2.gz QEWOXMQMPSJVEM-GOSISDBHSA-N -1 0 319.360 2.776 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@@H]1CCOC2(CCCCC2)C1)C(=O)[O-] ZINC000566053400 331943299 /nfs/dbraw/zinc/94/32/99/331943299.db2.gz DIPURSZLIOXBTM-KGLIPLIRSA-N -1 0 324.421 2.587 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1CCCCCC[C@@H]1C(=O)[O-] ZINC000569353947 332025330 /nfs/dbraw/zinc/02/53/30/332025330.db2.gz PBTDCUYEBPAELC-XGUBFFRZSA-N -1 0 309.406 2.507 20 30 DFEDRM C=CCCCCCN(C)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000150888805 332197907 /nfs/dbraw/zinc/19/79/07/332197907.db2.gz GBUSCMIUMKHRBT-UHFFFAOYSA-N -1 0 321.446 2.687 20 30 DFEDRM O=C([N-]S(=O)(=O)c1cccnc1)C1C2CC3CC(C2)CC1C3 ZINC000048532140 332303904 /nfs/dbraw/zinc/30/39/04/332303904.db2.gz XHYBURLSXHSNCZ-UHFFFAOYSA-N -1 0 320.414 2.799 20 30 DFEDRM C=C(C)COc1cccc(NC(=O)C(=O)[N-]OC[C@@H](C)CC)c1 ZINC000293198691 335100039 /nfs/dbraw/zinc/10/00/39/335100039.db2.gz BVCUUFWKNZWXRJ-ZDUSSCGKSA-N -1 0 320.389 2.674 20 30 DFEDRM CC(C)S(=O)(=O)[N-]C(=O)c1cc2c(s1)CC[C@H](C)C2 ZINC000049417785 332313037 /nfs/dbraw/zinc/31/30/37/332313037.db2.gz GSEIFTXWHALSKV-VIFPVBQESA-N -1 0 301.433 2.916 20 30 DFEDRM CCc1ncc(C(=O)[N-]S(=O)(=O)CC2CCCCC2)s1 ZINC000049514371 332313939 /nfs/dbraw/zinc/31/39/39/332313939.db2.gz HSSCXLFJDQSYAN-UHFFFAOYSA-N -1 0 316.448 2.920 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCC1CC(c2ccccc2)C1)C(=O)[O-] ZINC000560488168 332345011 /nfs/dbraw/zinc/34/50/11/332345011.db2.gz TZSGKVLKQDETAW-AVVWSFFYSA-N -1 0 316.401 2.899 20 30 DFEDRM C=CCOCCCC(=O)N[C@@H](c1ccccc1)[C@H](C)C(=O)[O-] ZINC000237497927 332366203 /nfs/dbraw/zinc/36/62/03/332366203.db2.gz IHSMZCKYAQNSAF-XJKSGUPXSA-N -1 0 305.374 2.547 20 30 DFEDRM C#C[C@H](N=c1nc(C(F)(F)F)[n-]s1)c1ccc(F)cc1 ZINC000491350677 333026331 /nfs/dbraw/zinc/02/63/31/333026331.db2.gz PESYPZHRDLQQGZ-VIFPVBQESA-N -1 0 301.268 2.904 20 30 DFEDRM Cc1nc(C)c(C([O-])=C(C#N)c2nc3[nH]ccc(C)c-3n2)s1 ZINC000531186592 333259675 /nfs/dbraw/zinc/25/96/75/333259675.db2.gz MFAHMDLWLWLART-JTQLQIEISA-N -1 0 311.370 2.830 20 30 DFEDRM COC(=O)c1c[nH]c(S[C@@H](C#N)Cc2ccc(C)cc2)n1 ZINC000193543375 333304268 /nfs/dbraw/zinc/30/42/68/333304268.db2.gz DVAXDWCHZSKOMZ-GFCCVEGCSA-N -1 0 301.371 2.732 20 30 DFEDRM CSCc1cc(C([O-])=C(C#N)c2ccncn2)ccc1F ZINC000354470456 333332080 /nfs/dbraw/zinc/33/20/80/333332080.db2.gz RMWWTXNBJAOUCZ-LBPRGKRZSA-N -1 0 301.346 2.969 20 30 DFEDRM C=C(C)CN(CC)S(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1 ZINC000184862771 333367815 /nfs/dbraw/zinc/36/78/15/333367815.db2.gz YMEQGHJRLFYTFC-UHFFFAOYSA-N -1 0 317.794 2.625 20 30 DFEDRM CCc1ncc(S(=O)(=O)[N-]c2ccccc2CC#N)s1 ZINC000337865662 333461628 /nfs/dbraw/zinc/46/16/28/333461628.db2.gz OCEWFTFOEMYRJJ-UHFFFAOYSA-N -1 0 307.400 2.572 20 30 DFEDRM N#CCc1cccc(C(=O)N[C@H](CC(=O)[O-])c2ccccc2)c1 ZINC000339078798 333508239 /nfs/dbraw/zinc/50/82/39/333508239.db2.gz HMWUKFPSNXUIGL-MRXNPFEDSA-N -1 0 308.337 2.698 20 30 DFEDRM C=CCOc1ccccc1CN=c1[n-]c(C2CCOCC2)no1 ZINC000413140755 333834013 /nfs/dbraw/zinc/83/40/13/333834013.db2.gz IYECHDFNPSCQOR-UHFFFAOYSA-N -1 0 315.373 2.562 20 30 DFEDRM C[C@]1(NC(=O)c2ccc(CC#N)cc2)CCCC[C@@H]1C(=O)[O-] ZINC000262871180 333876776 /nfs/dbraw/zinc/87/67/76/333876776.db2.gz WQFFOCBRMKFJBE-PBHICJAKSA-N -1 0 300.358 2.516 20 30 DFEDRM N#CCc1ccc(C(=O)N=c2nc(-c3ccccc3)[n-]s2)cc1 ZINC000340104112 334127449 /nfs/dbraw/zinc/12/74/49/334127449.db2.gz SIMYYRPBIQGZNM-UHFFFAOYSA-N -1 0 320.377 2.945 20 30 DFEDRM CC(C)[C@@H](C#N)NC(=O)c1cc(F)cc(Br)c1[O-] ZINC000416155156 334654991 /nfs/dbraw/zinc/65/49/91/334654991.db2.gz CLVBCCUIVDDYBA-SNVBAGLBSA-N -1 0 315.142 2.572 20 30 DFEDRM CC[C@H](C#N)S(=O)(=O)[N-]c1cnn(CC(C)C)c1C(C)C ZINC000416960634 334685978 /nfs/dbraw/zinc/68/59/78/334685978.db2.gz RFRLXIGPSWGOHO-GFCCVEGCSA-N -1 0 312.439 2.706 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(C)C)cc1C(=O)OC ZINC000416938856 334686252 /nfs/dbraw/zinc/68/62/52/334686252.db2.gz LVQCNJRUIWOVAT-LBPRGKRZSA-N -1 0 324.402 2.640 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccccc1SCCC#N ZINC000416962356 334687144 /nfs/dbraw/zinc/68/71/44/334687144.db2.gz TYIAECURNVJWQN-NSHDSACASA-N -1 0 309.416 2.736 20 30 DFEDRM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)C(C)(C)C)cc1 ZINC000416965844 334687584 /nfs/dbraw/zinc/68/75/84/334687584.db2.gz XYFAOGWVRDGQID-CYBMUJFWSA-N -1 0 308.403 2.959 20 30 DFEDRM N#CCCCS(=O)(=O)[N-][C@@H](C1CCCCC1)C(F)(F)F ZINC000343961503 335208086 /nfs/dbraw/zinc/20/80/86/335208086.db2.gz BSIJVYOTKCPPCB-NSHDSACASA-N -1 0 312.357 2.721 20 30 DFEDRM N#CCc1ccc(C(=O)N2CCc3ccccc3[C@H]2C(=O)[O-])cc1 ZINC000346032549 335373226 /nfs/dbraw/zinc/37/32/26/335373226.db2.gz XASAXCVAOXRIFT-KRWDZBQOSA-N -1 0 320.348 2.577 20 30 DFEDRM Cc1nc([C@@H]2CCCO2)sc1C([O-])=C(C#N)c1ccncn1 ZINC000347853194 335529221 /nfs/dbraw/zinc/52/92/21/335529221.db2.gz AAWXJFRYEBTTSS-JQWIXIFHSA-N -1 0 314.370 2.583 20 30 DFEDRM CC(C)(C)C[C@H]([N-]S(=O)(=O)CC1(C#N)CC1)C(F)(F)F ZINC000166307277 335665443 /nfs/dbraw/zinc/66/54/43/335665443.db2.gz ASWFFCMSAIEIFF-VIFPVBQESA-N -1 0 312.357 2.577 20 30 DFEDRM Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1cc(CC#N)ccn1 ZINC000532163003 335906585 /nfs/dbraw/zinc/90/65/85/335906585.db2.gz RODZBRVVTDBJON-UHFFFAOYSA-N -1 0 321.789 2.910 20 30 DFEDRM C=CCCCCNC(=O)c1nn(-c2ccc(OC)cc2)cc1[O-] ZINC000354279903 336465428 /nfs/dbraw/zinc/46/54/28/336465428.db2.gz BUPQDDKBVFCCJY-UHFFFAOYSA-N -1 0 315.373 2.673 20 30 DFEDRM C=C(C)CS(=O)(=O)Nc1ccc(C[C@H](CC)C(=O)[O-])cc1 ZINC000357083815 336573133 /nfs/dbraw/zinc/57/31/33/336573133.db2.gz QIRBKBOOGMMOQQ-ZDUSSCGKSA-N -1 0 311.403 2.658 20 30 DFEDRM CN(C)c1cc(C([O-])=C(C#N)c2nc3ccccc3o2)ccn1 ZINC000358000930 336605493 /nfs/dbraw/zinc/60/54/93/336605493.db2.gz QEQWAZLYCPVONQ-LBPRGKRZSA-N -1 0 306.325 2.779 20 30 DFEDRM C=CCSCCNC(=O)N=c1nc(SCCC)[n-]s1 ZINC000359034499 336654399 /nfs/dbraw/zinc/65/43/99/336654399.db2.gz WWMIYHUCZCFLJB-UHFFFAOYSA-N -1 0 318.493 2.503 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccccc1-n1nc(C)cc1C ZINC000360200311 336704258 /nfs/dbraw/zinc/70/42/58/336704258.db2.gz WEWBPPZDNQGVBH-ZDUSSCGKSA-N -1 0 318.402 2.533 20 30 DFEDRM C=CCC[C@@H](NC(=O)C(=O)[O-])c1ccc(C(F)(F)F)cc1 ZINC000360420165 336711119 /nfs/dbraw/zinc/71/11/19/336711119.db2.gz NRRNFZRTDGMDKE-LLVKDONJSA-N -1 0 301.264 2.914 20 30 DFEDRM Cc1ncc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)c(C)n1 ZINC000362134065 336785327 /nfs/dbraw/zinc/78/53/27/336785327.db2.gz MQJQMHRZWPLPIC-NSHDSACASA-N -1 0 320.274 2.997 20 30 DFEDRM C[C@@](CC(=O)[O-])(C(=O)NCC1(CC#N)CC1)C1CCCCC1 ZINC000362334805 336792707 /nfs/dbraw/zinc/79/27/07/336792707.db2.gz PYTMBKCBLUZVFS-INIZCTEOSA-N -1 0 306.406 2.858 20 30 DFEDRM CC(C)c1cc(C([O-])=C(C#N)c2nc3ccccc3n2C)n[nH]1 ZINC000122987056 337031376 /nfs/dbraw/zinc/03/13/76/337031376.db2.gz JAIRHOUBFJDDBL-LLVKDONJSA-N -1 0 307.357 2.910 20 30 DFEDRM C=CCN(CC(=O)[O-])C(=O)c1cncc(-c2cccc(C)c2)c1 ZINC000191250110 337295200 /nfs/dbraw/zinc/29/52/00/337295200.db2.gz QSTFAYIOTOQCIO-UHFFFAOYSA-N -1 0 310.353 2.770 20 30 DFEDRM C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccc(C(=O)[O-])o1 ZINC000237270619 337468603 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CSc1[n-]c(=O)c(C(=O)N2CC(C3CCCC3)C2)cc1C#N ZINC000527018208 429717656 /nfs/dbraw/zinc/71/76/56/429717656.db2.gz DLZZMCRTRNKBPJ-UHFFFAOYSA-N -1 0 317.414 2.643 20 30 DFEDRM N#Cc1ccc([N-]S(=O)(=O)c2cnc3ccccc3c2)cc1 ZINC000430982669 429733957 /nfs/dbraw/zinc/73/39/57/429733957.db2.gz UDHDIZNDVRPSDW-UHFFFAOYSA-N -1 0 309.350 2.907 20 30 DFEDRM N#CC(=C([O-])c1noc2c1COCC2)c1nc(C2CC2)cs1 ZINC000527601367 429765516 /nfs/dbraw/zinc/76/55/16/429765516.db2.gz IGWJPBZUAFWGIH-VIFPVBQESA-N -1 0 315.354 2.571 20 30 DFEDRM C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cccc(C(C)C)c1 ZINC000573301204 429942009 /nfs/dbraw/zinc/94/20/09/429942009.db2.gz DACWTMWGMWBQLS-ZDUSSCGKSA-N -1 0 311.403 2.508 20 30 DFEDRM C=C[C@H](C)O[N-]C(=O)[C@H]1CCCN1Cc1ccc(Cl)cc1 ZINC000529514766 430018558 /nfs/dbraw/zinc/01/85/58/430018558.db2.gz VUWHDYOSCLCIKF-SWLSCSKDSA-N -1 0 308.809 2.927 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H]1CCSc2ccccc21)C(=O)[O-] ZINC000574253937 430025774 /nfs/dbraw/zinc/02/57/74/430025774.db2.gz WARZFLXKSPVTEM-QWHCGFSZSA-N -1 0 320.414 2.942 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)Nc1ccc([C@H](C)C(=O)[O-])cc1 ZINC000576937786 430109074 /nfs/dbraw/zinc/10/90/74/430109074.db2.gz QUGQHRMYAPKFLN-GLQYFDAESA-N -1 0 303.358 2.794 20 30 DFEDRM C=CC1CCN(C(=O)[C@](C)(CC(=O)[O-])c2ccsc2)CC1 ZINC000634904366 430154084 /nfs/dbraw/zinc/15/40/84/430154084.db2.gz MTLVMSZLXVPBTB-MRXNPFEDSA-N -1 0 307.415 2.905 20 30 DFEDRM C=C(C)COCCNC(=O)[C@@](C)(CC(=O)[O-])C1CCCCC1 ZINC000634909488 430156488 /nfs/dbraw/zinc/15/64/88/430156488.db2.gz HKLQIMVABKXSDA-KRWDZBQOSA-N -1 0 311.422 2.757 20 30 DFEDRM C=CC[C@H]1CCN(C(=O)[C@@](C)(CC(=O)[O-])c2ccc(F)cc2)C1 ZINC000634938987 430168104 /nfs/dbraw/zinc/16/81/04/430168104.db2.gz XYAGQTJRXQIQDG-UGSOOPFHSA-N -1 0 319.376 2.983 20 30 DFEDRM C[C@@H]1CCCN(c2cc(C([O-])=C(C#N)c3ccncn3)ccn2)C1 ZINC000562291278 430115894 /nfs/dbraw/zinc/11/58/94/430115894.db2.gz MULCYYYIUJEVQM-HIFRSBDPSA-N -1 0 321.384 2.598 20 30 DFEDRM C=CCN(CC=C)C(=O)[C@@](C)(CC(=O)[O-])c1ccc(F)cc1 ZINC000634851543 430134182 /nfs/dbraw/zinc/13/41/82/430134182.db2.gz MCHZIDGOMPTWDO-KRWDZBQOSA-N -1 0 305.349 2.759 20 30 DFEDRM C=CCOC[C@@H](NC(=O)Nc1ccc(C(C)(C)C)cc1)C(=O)[O-] ZINC000564033993 430192996 /nfs/dbraw/zinc/19/29/96/430192996.db2.gz VSQWBABAALSBTC-CQSZACIVSA-N -1 0 320.389 2.761 20 30 DFEDRM C=CCCCS(=O)(=O)Nc1ccc(C[C@@H](C)C(=O)[O-])cc1 ZINC000566714992 430271740 /nfs/dbraw/zinc/27/17/40/430271740.db2.gz FXSBWESHEFRBII-GFCCVEGCSA-N -1 0 311.403 2.658 20 30 DFEDRM N#C[C@H]1CC[C@@H](NC(=O)c2cccc(Br)c2[O-])C1 ZINC000582177190 430274821 /nfs/dbraw/zinc/27/48/21/430274821.db2.gz HUROITOXBQEWLM-DTWKUNHWSA-N -1 0 309.163 2.577 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@@H](C)c1c(F)cccc1OC)C(=O)[O-] ZINC000567083050 430275433 /nfs/dbraw/zinc/27/54/33/430275433.db2.gz MXLFFTFIBJNOPA-CMPLNLGQSA-N -1 0 324.352 2.614 20 30 DFEDRM COc1c(F)cc(F)cc1[N-]S(=O)(=O)CCC(C)(C)C#N ZINC000583997711 430450038 /nfs/dbraw/zinc/45/00/38/430450038.db2.gz QQIIBTQVUZNJAN-UHFFFAOYSA-N -1 0 318.345 2.655 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@@H]1C[C@H]1c1ccccc1Cl)C(=O)[O-] ZINC000570941747 430591569 /nfs/dbraw/zinc/59/15/69/430591569.db2.gz JTURCEVHPDZJLQ-IACUBPJLSA-N -1 0 322.792 2.915 20 30 DFEDRM C=CCC[C@H](NC(=O)NCCc1ccccc1Cl)C(=O)[O-] ZINC000571022217 430596980 /nfs/dbraw/zinc/59/69/80/430596980.db2.gz NEOMANWGRWMHPC-ZDUSSCGKSA-N -1 0 310.781 2.601 20 30 DFEDRM N#Cc1cccc(-c2c[nH]c(CN=c3[n-]c(C4CCC4)no3)n2)c1 ZINC000571374340 430623082 /nfs/dbraw/zinc/62/30/82/430623082.db2.gz OWCDFCFUHKJYSP-UHFFFAOYSA-N -1 0 320.356 2.633 20 30 DFEDRM N#Cc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2ccsc2)c1 ZINC000571382209 430624105 /nfs/dbraw/zinc/62/41/05/430624105.db2.gz FKLKPZXYEILVMW-GFCCVEGCSA-N -1 0 301.327 2.567 20 30 DFEDRM Cc1cc(NC(=O)c2cc(F)c([O-])c(Cl)c2)n(CCC#N)n1 ZINC000554485733 430637880 /nfs/dbraw/zinc/63/78/80/430637880.db2.gz UEYYNBZNGQSLHD-UHFFFAOYSA-N -1 0 322.727 2.856 20 30 DFEDRM Cn1nc(C([O-])=C(C#N)c2nc3ccccc3[nH]2)c2c1CCCC2 ZINC000556466263 430686358 /nfs/dbraw/zinc/68/63/58/430686358.db2.gz IGNYCYZGSBTRIG-GFCCVEGCSA-N -1 0 319.368 2.665 20 30 DFEDRM C=CC[C@H](CC)NC(=O)N[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000572838288 430697501 /nfs/dbraw/zinc/69/75/01/430697501.db2.gz BJPGOQABNKEWMJ-GXTWGEPZSA-N -1 0 308.353 2.914 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@H](C)c1cc(F)ccc1F)C(=O)[O-] ZINC000654795074 430813054 /nfs/dbraw/zinc/81/30/54/430813054.db2.gz FXMMVRZBWBSLCG-RNCFNFMXSA-N -1 0 312.316 2.744 20 30 DFEDRM C=C(C)Cn1c([C@H]2CCCCO2)n[n-]c1=Nc1c(C)n[nH]c1C ZINC000651544301 430817719 /nfs/dbraw/zinc/81/77/19/430817719.db2.gz SEIYNMPHSYONKP-CYBMUJFWSA-N -1 0 316.409 2.601 20 30 DFEDRM C=C(C)COCCN=c1nc(-c2cc(F)cc(F)c2)[n-]s1 ZINC000645188887 430929163 /nfs/dbraw/zinc/92/91/63/430929163.db2.gz BFXVBPJERNXXEY-UHFFFAOYSA-N -1 0 311.357 2.910 20 30 DFEDRM C=CCN(Cc1ccccc1F)C(=O)NCC1(C(=O)[O-])CCC1 ZINC000659422647 431055892 /nfs/dbraw/zinc/05/58/92/431055892.db2.gz YYLHMANWRLTUIO-UHFFFAOYSA-N -1 0 320.364 2.778 20 30 DFEDRM C=CCN(CCc1ccccc1)C(=O)NC[C@H](C(=O)[O-])C(C)C ZINC000655891642 431206509 /nfs/dbraw/zinc/20/65/09/431206509.db2.gz GMFXVRSWLJKSEH-INIZCTEOSA-N -1 0 318.417 2.784 20 30 DFEDRM C=CCN(CCc1ccccc1)C(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000646174278 431215705 /nfs/dbraw/zinc/21/57/05/431215705.db2.gz JDTWPENQRCXDQY-CVEARBPZSA-N -1 0 316.401 2.680 20 30 DFEDRM C=CCC(CC=C)C(=O)N[C@H](C(=O)[O-])[C@H]1CCC[C@H](OC)C1 ZINC000656245908 431331600 /nfs/dbraw/zinc/33/16/00/431331600.db2.gz HFYSFZILPPYBAQ-KKUMJFAQSA-N -1 0 309.406 2.529 20 30 DFEDRM C=CCOc1ccccc1CNC(=O)C(CC)(CC)C(=O)[O-] ZINC000653302632 431361626 /nfs/dbraw/zinc/36/16/26/431361626.db2.gz YEKLJLMJFGGQLB-UHFFFAOYSA-N -1 0 305.374 2.759 20 30 DFEDRM C=CCCCCCNC(=O)N[C@@H](C(=O)[O-])c1cccc(OC)c1 ZINC000656584162 431439597 /nfs/dbraw/zinc/43/95/97/431439597.db2.gz GTQPRGCEFKHAJC-OAHLLOKOSA-N -1 0 320.389 2.867 20 30 DFEDRM C=CCC[C@H](NC(=O)NCc1ccc2occc2c1)C(=O)[O-] ZINC000656591070 431442382 /nfs/dbraw/zinc/44/23/82/431442382.db2.gz XIFYFEKUHWABKE-ZDUSSCGKSA-N -1 0 302.330 2.651 20 30 DFEDRM C=CC[C@H]1CCCN(S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)C1 ZINC000656718915 431491233 /nfs/dbraw/zinc/49/12/33/431491233.db2.gz XHKATNWHBNMAPD-ZDUSSCGKSA-N -1 0 323.414 2.670 20 30 DFEDRM CC(C)(C)n1cnc(C([O-])=C(C#N)c2nc(C3CC3)cs2)n1 ZINC000647380261 431572748 /nfs/dbraw/zinc/57/27/48/431572748.db2.gz YIQOHULYROXHLW-SNVBAGLBSA-N -1 0 315.402 2.857 20 30 DFEDRM Cc1ccn2ncc(C([O-])=C(C#N)c3nc(C4CC4)cs3)c2n1 ZINC000647377709 431572807 /nfs/dbraw/zinc/57/28/07/431572807.db2.gz FYGLSTLIOWEXME-NSHDSACASA-N -1 0 323.381 2.862 20 30 DFEDRM N#CC(=C([O-])c1cn(CC2CC2)nn1)c1nc(C2CC2)cs1 ZINC000647380093 431573577 /nfs/dbraw/zinc/57/35/77/431573577.db2.gz IUVXTQHCJOHYAW-NSHDSACASA-N -1 0 313.386 2.512 20 30 DFEDRM N#CC(=C([O-])c1cn(CC2CC2)nn1)c1nc(C2CC2)cs1 ZINC000647380092 431573637 /nfs/dbraw/zinc/57/36/37/431573637.db2.gz IUVXTQHCJOHYAW-LLVKDONJSA-N -1 0 313.386 2.512 20 30 DFEDRM CCCc1nnc([N-]C(=O)c2c(F)cc(C#N)cc2F)s1 ZINC000153819510 289062055 /nfs/dbraw/zinc/06/20/55/289062055.db2.gz WOMZAXYUEGXMNW-UHFFFAOYSA-N -1 0 308.313 2.893 20 30 DFEDRM Cc1ccc([C@H](C)NS(=O)(=O)c2ccc(F)cc2C#N)o1 ZINC000156186031 295332652 /nfs/dbraw/zinc/33/26/52/295332652.db2.gz QHHVCTDTPNTETI-JTQLQIEISA-N -1 0 308.334 2.638 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2cccc3[nH]ccc32)c(F)c1 ZINC000158117020 295358648 /nfs/dbraw/zinc/35/86/48/295358648.db2.gz SBILQSZBFOEJJN-UHFFFAOYSA-N -1 0 315.329 2.979 20 30 DFEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1c(F)cccc1F ZINC000545293931 301472749 /nfs/dbraw/zinc/47/27/49/301472749.db2.gz MQIMMDNXMWTWCW-UHFFFAOYSA-N -1 0 324.308 2.646 20 30 DFEDRM C[C@@H]1C[C@H]1c1ccc(CNS(=O)(=O)c2ccc(C#N)s2)o1 ZINC000567211558 302342394 /nfs/dbraw/zinc/34/23/94/302342394.db2.gz MULWHVHWJSXPDP-BXKDBHETSA-N -1 0 322.411 2.815 20 30 DFEDRM N#Cc1cnc2c(F)cc(F)cc2c1N1CCC[C@H](C(=O)[O-])C1 ZINC000263431521 303213663 /nfs/dbraw/zinc/21/36/63/303213663.db2.gz SZDVLIGMDOQYBB-VIFPVBQESA-N -1 0 317.295 2.686 20 30 DFEDRM Cc1cc(F)cc(S(=O)(=O)[N-]c2nn(C(C)C)cc2C#N)c1 ZINC000164022361 315881042 /nfs/dbraw/zinc/88/10/42/315881042.db2.gz MULZYTFVUCBARH-UHFFFAOYSA-N -1 0 322.365 2.584 20 30 DFEDRM N#Cc1ccccc1[N-]S(=O)(=O)c1cnn(-c2ccccc2)c1 ZINC000181142103 316051719 /nfs/dbraw/zinc/05/17/19/316051719.db2.gz ZXYKFYKVPJZRKL-UHFFFAOYSA-N -1 0 324.365 2.545 20 30 DFEDRM N#Cc1cccc(S(=O)(=O)[N-]c2nccc3sccc32)c1 ZINC000182021026 316082435 /nfs/dbraw/zinc/08/24/35/316082435.db2.gz RRYGYLRQUYDQOT-UHFFFAOYSA-N -1 0 315.379 2.969 20 30 DFEDRM N#Cc1ccc(OCCN=c2nc(C3CCCC3)[n-]s2)cc1 ZINC000576739495 318146676 /nfs/dbraw/zinc/14/66/76/318146676.db2.gz LQKKTJVVMVTTNI-UHFFFAOYSA-N -1 0 314.414 2.980 20 30 DFEDRM Cc1cnc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)s1 ZINC000193774708 323258028 /nfs/dbraw/zinc/25/80/28/323258028.db2.gz ZOSTXWWBBOZTOC-UHFFFAOYSA-N -1 0 313.791 2.777 20 30 DFEDRM Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)ccc1C(=O)[O-] ZINC000391989525 323347504 /nfs/dbraw/zinc/34/75/04/323347504.db2.gz YJRLVKOTTMRLMP-GFCCVEGCSA-N -1 0 324.336 2.971 20 30 DFEDRM N#Cc1ccc2c(c1)CCC[C@@H]2N=c1[n-]c(C2CCOCC2)no1 ZINC000582954183 323766893 /nfs/dbraw/zinc/76/68/93/323766893.db2.gz CVPJQHDCTUKTPQ-INIZCTEOSA-N -1 0 324.384 2.747 20 30 DFEDRM N#C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1[O-])C1CCCCC1 ZINC000184847856 335093522 /nfs/dbraw/zinc/09/35/22/335093522.db2.gz QQBWNJDFPYJROI-ZDUSSCGKSA-N -1 0 303.318 2.503 20 30 DFEDRM Cc1cc[nH]c2nc(C(C#N)=C([O-])c3cnn(C(C)(C)C)c3)nc1-2 ZINC000530707920 331620753 /nfs/dbraw/zinc/62/07/53/331620753.db2.gz GMADAGQWLCCSRO-LBPRGKRZSA-N -1 0 322.372 2.708 20 30 DFEDRM C=CCOc1ccc(C(=O)NCCCCCC(=O)[O-])cc1OC ZINC000299343527 331687003 /nfs/dbraw/zinc/68/70/03/331687003.db2.gz HQWSIJDVRBGEHK-UHFFFAOYSA-N -1 0 321.373 2.635 20 30 DFEDRM C=CCOc1ccc(C(=O)NC2CCC(C(=O)[O-])CC2)cc1 ZINC000262006932 331779347 /nfs/dbraw/zinc/77/93/47/331779347.db2.gz VVOGRCXKFTYXEE-UHFFFAOYSA-N -1 0 303.358 2.625 20 30 DFEDRM CCOc1ccc(OCC)c([N-]S(=O)(=O)[C@H](C#N)CC)c1 ZINC000088474913 331814636 /nfs/dbraw/zinc/81/46/36/331814636.db2.gz NNHORMNIBZXLSW-LBPRGKRZSA-N -1 0 312.391 2.528 20 30 DFEDRM C=CC1CCN(S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)CC1 ZINC000569572118 332142126 /nfs/dbraw/zinc/14/21/26/332142126.db2.gz VCBQGAAAAWVSLP-UHFFFAOYSA-N -1 0 323.414 2.588 20 30 DFEDRM CC(C)Cn1nccc1C([O-])=C(C#N)c1cnc2ccccc2n1 ZINC000584291056 332219886 /nfs/dbraw/zinc/21/98/86/332219886.db2.gz XEDXQRHJICIFAP-CYBMUJFWSA-N -1 0 319.368 2.972 20 30 DFEDRM Cc1nc(C)c(C(=O)[N-]S(=O)(=O)C2CCCCC2)s1 ZINC000049513677 332313845 /nfs/dbraw/zinc/31/38/45/332313845.db2.gz RRHBMVCVSGMISU-UHFFFAOYSA-N -1 0 302.421 2.727 20 30 DFEDRM C=CCCO[C@H](C)C(=O)N[C@H](c1ccccc1)[C@@H](C)C(=O)[O-] ZINC000237411444 332347426 /nfs/dbraw/zinc/34/74/26/332347426.db2.gz KVGVLSVKTHQAJQ-NFAWXSAZSA-N -1 0 305.374 2.546 20 30 DFEDRM CC(C)c1ccc(S(=O)(=O)[N-]c2ccn(CCC#N)n2)cc1 ZINC000117741022 332348906 /nfs/dbraw/zinc/34/89/06/332348906.db2.gz PHCZZINZPAOCJU-UHFFFAOYSA-N -1 0 318.402 2.721 20 30 DFEDRM C=CCc1cccc(C(C)C)c1NC(=O)C(=O)[N-]OCC1CC1 ZINC000293407164 335105507 /nfs/dbraw/zinc/10/55/07/335105507.db2.gz OOYYNOAPCMZVHW-UHFFFAOYSA-N -1 0 316.401 2.935 20 30 DFEDRM C=CCCCCNC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000562648812 332613321 /nfs/dbraw/zinc/61/33/21/332613321.db2.gz VMUUSBBGMIACRQ-HNNXBMFYSA-N -1 0 304.390 2.680 20 30 DFEDRM C=CCCCCNC(=O)N(C)[C@H](Cc1ccccc1)C(=O)[O-] ZINC000562648913 332613332 /nfs/dbraw/zinc/61/33/32/332613332.db2.gz VMUUSBBGMIACRQ-OAHLLOKOSA-N -1 0 304.390 2.680 20 30 DFEDRM N#C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1[O-])C1CCCCC1 ZINC000179536031 333025669 /nfs/dbraw/zinc/02/56/69/333025669.db2.gz BIPBGOLIPIVTEP-CYBMUJFWSA-N -1 0 303.318 2.503 20 30 DFEDRM C=CCCC(=O)N[C@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000362277253 333046568 /nfs/dbraw/zinc/04/65/68/333046568.db2.gz JDWFWGNLZNIWNG-LBPRGKRZSA-N -1 0 312.163 2.657 20 30 DFEDRM C=CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1CC ZINC000313816538 333069754 /nfs/dbraw/zinc/06/97/54/333069754.db2.gz JQNBPDCTNIXGGT-UHFFFAOYSA-N -1 0 311.403 2.582 20 30 DFEDRM 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/nfs/dbraw/zinc/84/99/29/429849929.db2.gz WLDYXKHDGHWWKL-ZETCQYMHSA-N -1 0 324.627 2.955 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@@H](C)c1cc(F)ccc1OC)C(=O)[O-] ZINC000573540438 429960595 /nfs/dbraw/zinc/96/05/95/429960595.db2.gz DUBGMKGTKKGXPJ-GWCFXTLKSA-N -1 0 324.352 2.614 20 30 DFEDRM CC1(c2cc(NC(=O)c3ccc(C#N)c([O-])c3)no2)CCCC1 ZINC000573652823 429967938 /nfs/dbraw/zinc/96/79/38/429967938.db2.gz HNRJBUOXWINGIC-UHFFFAOYSA-N -1 0 311.341 3.336 20 30 DFEDRM CC(C)(C)c1cnc(C(C#N)=C([O-])c2cc3n(n2)CCO3)s1 ZINC000575843409 430099241 /nfs/dbraw/zinc/09/92/41/430099241.db2.gz NWEGSAFUAWVXFH-SECBINFHSA-N -1 0 316.386 2.520 20 30 DFEDRM Cc1cccc2[nH]c(C(C#N)=C([O-])c3ncn(C(C)(C)C)n3)nc21 ZINC000575038189 430054268 /nfs/dbraw/zinc/05/42/68/430054268.db2.gz MTVOMWIHSGHSDM-LLVKDONJSA-N -1 0 322.372 2.708 20 30 DFEDRM C=CC[C@@H]1CCCC[C@@H]1NC(=O)C[C@@]1(C(=O)[O-])CCSC1 ZINC000634927700 430163664 /nfs/dbraw/zinc/16/36/64/430163664.db2.gz WYLQGUSGJZXMRN-WWGRRREGSA-N -1 0 311.447 2.836 20 30 DFEDRM N#CCCCS(=O)(=O)[N-][C@H](c1ccccc1)C(F)(F)F ZINC000577785125 430116246 /nfs/dbraw/zinc/11/62/46/430116246.db2.gz WTSUFVBFWLOCJA-LLVKDONJSA-N -1 0 306.309 2.513 20 30 DFEDRM C=C(CC)CNC(=O)C[C@@]1(C(=O)[O-])CCCc2ccccc21 ZINC000634840551 430130552 /nfs/dbraw/zinc/13/05/52/430130552.db2.gz ORSDTJTYZDDRMU-SFHVURJKSA-N -1 0 301.386 2.818 20 30 DFEDRM N#CC(=C([O-])c1cc2n(n1)CCC2)c1nc2ccccc2s1 ZINC000564634536 430197574 /nfs/dbraw/zinc/19/75/74/430197574.db2.gz WKJROCGPLAWDSN-LLVKDONJSA-N -1 0 308.366 2.929 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H](C)c1c(F)cccc1OC)C(=O)[O-] ZINC000567083053 430276782 /nfs/dbraw/zinc/27/67/82/430276782.db2.gz MXLFFTFIBJNOPA-ZYHUDNBSSA-N -1 0 324.352 2.614 20 30 DFEDRM C=CCSCCNC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)[O-] ZINC000567060501 430276787 /nfs/dbraw/zinc/27/67/87/430276787.db2.gz CBRIOTRQUZDJCJ-ZDUSSCGKSA-N -1 0 322.430 2.591 20 30 DFEDRM C=C(C)COc1cccc(NC(=O)N[C@H](C(=O)[O-])C(C)C)c1 ZINC000567302167 430282878 /nfs/dbraw/zinc/28/28/78/430282878.db2.gz MLHWJNACIYPHBE-AWEZNQCLSA-N -1 0 306.362 2.872 20 30 DFEDRM C=C(C)[C@H]1OCC[C@@H]1CNc1ccc([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000568887681 430404274 /nfs/dbraw/zinc/40/42/74/430404274.db2.gz BSIAQKGXNXXCSF-QMTHXVAHSA-N -1 0 306.318 2.686 20 30 DFEDRM CC[C@](C)([N-]S(=O)(=O)c1ccc(C#N)cc1F)C(F)(F)F ZINC000548474541 430478943 /nfs/dbraw/zinc/47/89/43/430478943.db2.gz CYOLJKNMVCSSSH-NSHDSACASA-N -1 0 324.299 2.707 20 30 DFEDRM COc1ccc(F)cc1[N-]S(=O)(=O)CCC(C)(C)C#N ZINC000569107573 430423278 /nfs/dbraw/zinc/42/32/78/430423278.db2.gz BGCOZXVLENSIIN-UHFFFAOYSA-N -1 0 300.355 2.516 20 30 DFEDRM CC(C(=O)N(C(C)C)C(C)C)=S([O-])c1cccc(F)c1C#N ZINC000571226012 430614208 /nfs/dbraw/zinc/61/42/08/430614208.db2.gz HEYYTWALVYBCOR-VERVWZFWSA-N -1 0 324.421 2.839 20 30 DFEDRM C=C(C)CN(CC)S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000572349097 430682723 /nfs/dbraw/zinc/68/27/23/430682723.db2.gz ZBINQGLLWRYDGL-UHFFFAOYSA-N -1 0 317.794 2.625 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H]1C[C@H](c2cccc(F)c2)C1)C(=O)[O-] ZINC000573079838 430699706 /nfs/dbraw/zinc/69/97/06/430699706.db2.gz LZKGFAYZLLVLHH-BPLDGKMQSA-N -1 0 320.364 2.790 20 30 DFEDRM C=CCC1(C(=O)NCc2ccc(C(=O)[O-])cc2F)CCOCC1 ZINC000659223445 430987450 /nfs/dbraw/zinc/98/74/50/430987450.db2.gz KQIAHVVPHFAWGC-UHFFFAOYSA-N -1 0 321.348 2.513 20 30 DFEDRM C=CCC(C)(C)CNC(=O)NC[C@](C)(C(=O)[O-])c1ccccc1 ZINC000652096859 430960230 /nfs/dbraw/zinc/96/02/30/430960230.db2.gz PPIYPZXUZIRDRK-SFHVURJKSA-N -1 0 318.417 2.930 20 30 DFEDRM C=C[C@@H]1CCCCN1C(=O)NC[C@](C)(C(=O)[O-])c1ccccc1 ZINC000652114510 430962543 /nfs/dbraw/zinc/96/25/43/430962543.db2.gz ZLZMLBIVKQVUTR-QAPCUYQASA-N -1 0 316.401 2.779 20 30 DFEDRM C=CC[C@H]1CCCC[C@@H]1NC(=O)c1ccc(C(=O)[O-])c(C)n1 ZINC000659166460 430970217 /nfs/dbraw/zinc/97/02/17/430970217.db2.gz NSGGIFVYJOEMLZ-JSGCOSHPSA-N -1 0 302.374 2.953 20 30 DFEDRM C=CCC(CC=C)C(=O)N1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC000659167504 430970239 /nfs/dbraw/zinc/97/02/39/430970239.db2.gz DVULKKQEIZDMBT-NEPJUHHUSA-N -1 0 319.323 2.866 20 30 DFEDRM C=C(C)COc1cccc(NC(=O)N[C@@H](CCF)C(=O)[O-])c1 ZINC000649535596 431147227 /nfs/dbraw/zinc/14/72/27/431147227.db2.gz UTXOEXYAPLWYQJ-ZDUSSCGKSA-N -1 0 310.325 2.576 20 30 DFEDRM C=C[C@H]1CCCCN1C(=O)N[C@H](C)[C@@H]1C[C@H](C(=O)[O-])C1(C)C ZINC000655904196 431211409 /nfs/dbraw/zinc/21/14/09/431211409.db2.gz SCNBXHGNDYJMPW-ZOBORPQBSA-N -1 0 308.422 2.872 20 30 DFEDRM C=CCC[C@H](NC(=O)NCC(C)(C)CC(F)(F)F)C(=O)[O-] ZINC000663271019 431349421 /nfs/dbraw/zinc/34/94/21/431349421.db2.gz VNFKHGXFCIZJCD-VIFPVBQESA-N -1 0 310.316 2.684 20 30 DFEDRM C=CCC[C@@H](NC(=O)C[C@@H]1OCc2cc(Cl)ccc21)C(=O)[O-] ZINC000653472336 431392500 /nfs/dbraw/zinc/39/25/00/431392500.db2.gz MTLLSUFBEQSKEV-KGLIPLIRSA-N -1 0 323.776 2.837 20 30 DFEDRM C=CCC[C@H](NC(=O)C[C@]1(C(=O)[O-])CCOC1)c1ccccc1 ZINC000656481316 431403352 /nfs/dbraw/zinc/40/33/52/431403352.db2.gz RSXVCURLQFQYBT-MAUKXSAKSA-N -1 0 317.385 2.692 20 30 DFEDRM C=CCCn1cc(CNc2ccc(C(C)(C)C(=O)[O-])cc2)nn1 ZINC000656566287 431429278 /nfs/dbraw/zinc/42/92/78/431429278.db2.gz GSWLCXQVKJOVFO-UHFFFAOYSA-N -1 0 314.389 2.829 20 30 DFEDRM CSc1[n-]c(=O)c(C(=O)NCCCC(C)(C)C)cc1C#N ZINC000156036922 295330291 /nfs/dbraw/zinc/33/02/91/295330291.db2.gz IKKBPLZMXRCIBB-UHFFFAOYSA-N -1 0 307.419 2.525 20 30 DFEDRM Cc1cc(N2CC[C@@H](C(=O)[O-])C2)n2c3ccccc3nc2c1C#N ZINC000262071063 301341043 /nfs/dbraw/zinc/34/10/43/301341043.db2.gz CIHYUSRSFDTUGA-GFCCVEGCSA-N -1 0 320.352 2.579 20 30 DFEDRM COc1cc(C(=O)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)on1 ZINC000543401424 301430091 /nfs/dbraw/zinc/43/00/91/301430091.db2.gz NEYKSKYMUKFYAU-MRVPVSSYSA-N -1 0 317.370 2.993 20 30 DFEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1ccc(F)c(C)c1 ZINC000545294135 301472855 /nfs/dbraw/zinc/47/28/55/301472855.db2.gz WQGZMHRJSUTETB-UHFFFAOYSA-N -1 0 320.345 2.815 20 30 DFEDRM C[C@H]1CCN(c2ccc(C(F)(F)F)c(C#N)n2)C[C@H]1C(=O)[O-] ZINC000567352164 302352625 /nfs/dbraw/zinc/35/26/25/302352625.db2.gz RFHMGWKVIREJCD-DTWKUNHWSA-N -1 0 313.279 2.519 20 30 DFEDRM CN(C(=O)Nc1ccc(C#N)cc1)[C@@H](C(=O)[O-])c1ccccc1 ZINC000567669273 302377621 /nfs/dbraw/zinc/37/76/21/302377621.db2.gz MANHBFRPBZYNQR-OAHLLOKOSA-N -1 0 309.325 2.848 20 30 DFEDRM C[C@H]1CCN(c2ccc(C#N)cc2Br)C[C@@H]1C(=O)[O-] ZINC000567866052 302394404 /nfs/dbraw/zinc/39/44/04/302394404.db2.gz NBEGYHMNICTKTL-ONGXEEELSA-N -1 0 323.190 2.868 20 30 DFEDRM N#Cc1ccccc1OCC(=O)Nc1cccc(Cl)c1[O-] ZINC000172109175 315941781 /nfs/dbraw/zinc/94/17/81/315941781.db2.gz MZYIEBXEGVJILU-UHFFFAOYSA-N -1 0 302.717 2.935 20 30 DFEDRM CCCc1cnc([N-]S(=O)(=O)c2cccc(C#N)c2)s1 ZINC000183195395 316133339 /nfs/dbraw/zinc/13/33/39/316133339.db2.gz DVFSTHQNFYBZEC-UHFFFAOYSA-N -1 0 307.400 2.768 20 30 DFEDRM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)s1 ZINC000435507275 316928900 /nfs/dbraw/zinc/92/89/00/316928900.db2.gz ZGKSCUIKYODULB-UHFFFAOYSA-N -1 0 323.786 2.946 20 30 DFEDRM CC(=Cc1ccnn1C1CCCC1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000573416951 318018719 /nfs/dbraw/zinc/01/87/19/318018719.db2.gz UZXALDCDWXLIDK-LUAWRHEFSA-N -1 0 309.373 2.822 20 30 DFEDRM CCC[C@@H](CC)S(=O)(=O)[N-]c1cc(N(C)C)ccc1C#N ZINC000579074094 318304912 /nfs/dbraw/zinc/30/49/12/318304912.db2.gz MNDAFODSRZJZSM-CQSZACIVSA-N -1 0 309.435 2.945 20 30 DFEDRM N#Cc1cccc(NC(=O)N[C@H](C(=O)[O-])C2CCCCC2)c1 ZINC000387039926 323321780 /nfs/dbraw/zinc/32/17/80/323321780.db2.gz NXRUSGWLZUDUGO-AWEZNQCLSA-N -1 0 301.346 2.713 20 30 DFEDRM Cc1cc(NS(=O)(=O)CCC(C)(C)C#N)c(C(=O)[O-])cc1C ZINC000574920121 332848948 /nfs/dbraw/zinc/84/89/48/332848948.db2.gz ZVLGTSGDQRNYPZ-UHFFFAOYSA-N -1 0 324.402 2.683 20 30 DFEDRM C=C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-] ZINC000569353945 332025371 /nfs/dbraw/zinc/02/53/71/332025371.db2.gz PBTDCUYEBPAELC-KBXIAJHMSA-N -1 0 309.406 2.507 20 30 DFEDRM C=CCC[C@H](NC(=O)Nc1ccc2ccn(C)c2c1)C(=O)[O-] ZINC000569432066 332081892 /nfs/dbraw/zinc/08/18/92/332081892.db2.gz YDBDRSCSZYFNHV-ZDUSSCGKSA-N -1 0 301.346 2.719 20 30 DFEDRM C=CCC(CC=C)C(=O)NCc1cccc(OCC(=O)[O-])c1 ZINC000237946967 332400487 /nfs/dbraw/zinc/40/04/87/332400487.db2.gz AXDYVZSPFHJOER-UHFFFAOYSA-N -1 0 303.358 2.535 20 30 DFEDRM C=CCN(CC1CCCCC1)C(=O)c1ccc(C(=O)[O-])nc1 ZINC000238029721 332404824 /nfs/dbraw/zinc/40/48/24/332404824.db2.gz KGRSFIQMRMVPHD-UHFFFAOYSA-N -1 0 302.374 2.988 20 30 DFEDRM COCc1nc(C([O-])=C(C#N)c2nccc3ccccc32)co1 ZINC000561429967 332450483 /nfs/dbraw/zinc/45/04/83/332450483.db2.gz WBOHCFWGBWYLNX-CYBMUJFWSA-N -1 0 307.309 2.859 20 30 DFEDRM C=CCCCS(=O)(=O)[N-]c1nccc(-c2ccccc2)n1 ZINC000427757094 332508167 /nfs/dbraw/zinc/50/81/67/332508167.db2.gz YBPNVFSFUBSTCS-UHFFFAOYSA-N -1 0 303.387 2.852 20 30 DFEDRM C=CCSCCNC(=O)N(CC(=O)[O-])[C@@H](C)c1ccccc1 ZINC000562432764 332592186 /nfs/dbraw/zinc/59/21/86/332592186.db2.gz UBTFIOKBRUJHHQ-ZDUSSCGKSA-N -1 0 322.430 2.763 20 30 DFEDRM C=CCCO[C@@H](C)C(=O)N[C@](C)(CC(=O)[O-])c1cccc(F)c1 ZINC000448988829 332667049 /nfs/dbraw/zinc/66/70/49/332667049.db2.gz FRNCPAAJWBUTHD-YVEFUNNKSA-N -1 0 323.364 2.613 20 30 DFEDRM C=CCC[C@@H](NC(=O)[C@@H]1CCOc2ccc(Cl)cc21)C(=O)[O-] ZINC000448993142 332667720 /nfs/dbraw/zinc/66/77/20/332667720.db2.gz MLGQMLPSYWPMDC-DGCLKSJQSA-N -1 0 323.776 2.742 20 30 DFEDRM C=C[C@@H]1OCC[C@H]1CNc1cc(C)c([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000570335435 332742152 /nfs/dbraw/zinc/74/21/52/332742152.db2.gz FCTVZOAVUGPWMB-GWCFXTLKSA-N -1 0 306.318 2.604 20 30 DFEDRM C=CCCC[C@@H](C)NC(=O)CCNC(=O)c1ccc(C)cc1O ZINC000182644866 333043017 /nfs/dbraw/zinc/04/30/17/333043017.db2.gz SWXOWEBORPNDFT-CQSZACIVSA-N -1 0 318.417 2.682 20 30 DFEDRM CC[S@@](=O)[C@H]1CCC[C@H](/N=C/c2cc([N+](=O)[O-])ccc2[O-])C1 ZINC000175897066 333106261 /nfs/dbraw/zinc/10/62/61/333106261.db2.gz SRQSUYNCWJHHRX-CJNAZVKISA-N -1 0 324.402 2.799 20 30 DFEDRM Cc1cc(S(=O)(=O)[N-]c2ccccc2O[C@@H](C)C#N)c(C)o1 ZINC000183134530 333183156 /nfs/dbraw/zinc/18/31/56/333183156.db2.gz UESVBUIYILAGSE-NSHDSACASA-N -1 0 320.370 2.988 20 30 DFEDRM CC(C)(C)OC(=O)N1CC(N=Nc2ccc(F)c(C(=O)[O-])c2)C1 ZINC000497166613 333194445 /nfs/dbraw/zinc/19/44/45/333194445.db2.gz UXIFYIMFZGVADT-UHFFFAOYSA-N -1 0 323.324 2.543 20 30 DFEDRM C[C@]1(NC(=O)c2cccc(CC#N)c2)CCCC[C@H]1C(=O)[O-] ZINC000262847660 333876032 /nfs/dbraw/zinc/87/60/32/333876032.db2.gz RZWBHMRNMLEROY-YOEHRIQHSA-N -1 0 300.358 2.516 20 30 DFEDRM Cc1cc(S(=O)(=O)[N-]c2cc(C)n(CCC#N)n2)c(C)s1 ZINC000271103111 334018708 /nfs/dbraw/zinc/01/87/08/334018708.db2.gz YZECGWZCLRUGBA-UHFFFAOYSA-N -1 0 324.431 2.584 20 30 DFEDRM CN(CCCC(=O)[O-])C(=O)N[C@@H](CCC#N)c1ccccc1 ZINC000414626270 334045988 /nfs/dbraw/zinc/04/59/88/334045988.db2.gz KCSVUWHVPRXLAI-AWEZNQCLSA-N -1 0 303.362 2.538 20 30 DFEDRM COCCCn1nccc1/C=C/C(=O)c1ccc(OC)cc1[O-] ZINC000283057085 334138909 /nfs/dbraw/zinc/13/89/09/334138909.db2.gz RNTKSRPSXCXADN-QPJJXVBHSA-N -1 0 316.357 2.530 20 30 DFEDRM C=CCOCC(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000340332575 334171256 /nfs/dbraw/zinc/17/12/56/334171256.db2.gz CVLGEYZNOVWFOA-UHFFFAOYSA-N -1 0 320.570 2.949 20 30 DFEDRM C[C@@H](C#N)C(=O)Nc1cc(Cl)cc(Br)c1[O-] ZINC000340332820 334171276 /nfs/dbraw/zinc/17/12/76/334171276.db2.gz MCCKLSSWNRQPFX-YFKPBYRVSA-N -1 0 303.543 2.906 20 30 DFEDRM N#CCCCCNC(=O)c1cc(Br)c(F)cc1[O-] ZINC000294515750 334210436 /nfs/dbraw/zinc/21/04/36/334210436.db2.gz HVZGGTWWFSIBSR-UHFFFAOYSA-N -1 0 315.142 2.717 20 30 DFEDRM N#CC1(CS(=O)(=O)[N-][C@H](C2CC2)C(F)(F)F)CCCCC1 ZINC000341667364 334464734 /nfs/dbraw/zinc/46/47/34/334464734.db2.gz SDVUMLNSXRVIAI-LLVKDONJSA-N -1 0 324.368 2.721 20 30 DFEDRM CCCc1nc(=NC(=O)C[C@H](CC#N)c2ccccc2)s[n-]1 ZINC000342287688 334524769 /nfs/dbraw/zinc/52/47/69/334524769.db2.gz GZRIKLPMGRXZKK-ZDUSSCGKSA-N -1 0 314.414 2.939 20 30 DFEDRM Cn1nncc1C([O-])=C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000342633080 334556437 /nfs/dbraw/zinc/55/64/37/334556437.db2.gz IJNNMJLIKORILC-MRVPVSSYSA-N -1 0 317.761 2.568 20 30 DFEDRM CC(C)(CC#N)C[N-]S(=O)(=O)c1c(Cl)ccc(F)c1F ZINC000416530569 334668980 /nfs/dbraw/zinc/66/89/80/334668980.db2.gz MORKOIUQNQLOQM-UHFFFAOYSA-N -1 0 322.764 2.836 20 30 DFEDRM CCc1c([N-]S(=O)(=O)[C@@H](C#N)CC)cnn1CCC(C)C ZINC000416953999 334685371 /nfs/dbraw/zinc/68/53/71/334685371.db2.gz IEJGBUBRTYTJCY-GFCCVEGCSA-N -1 0 312.439 2.535 20 30 DFEDRM CC[C@H](C#N)S(=O)(=O)[N-]c1ccc2oc(C3CC3)nc2c1 ZINC000416959808 334685888 /nfs/dbraw/zinc/68/58/88/334685888.db2.gz ZISXDPBFLWJVNM-LLVKDONJSA-N -1 0 305.359 2.749 20 30 DFEDRM CNC(=O)[C@@H]1CCC[C@@H]1N=c1nc(-c2ccccc2)[n-]s1 ZINC000328998966 334772172 /nfs/dbraw/zinc/77/21/72/334772172.db2.gz GFNAYHFXTPCWFV-NEPJUHHUSA-N -1 0 302.403 2.794 20 30 DFEDRM CC(C)[C@@H]1OCC[C@H]1CNC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000330613393 334792085 /nfs/dbraw/zinc/79/20/85/334792085.db2.gz RFUBBKINWKRTRE-HZMBPMFUSA-N -1 0 308.334 2.666 20 30 DFEDRM C=C(C)CN(CC)C(=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000162942638 334916772 /nfs/dbraw/zinc/91/67/72/334916772.db2.gz NZOHMLBNFJKKMU-UHFFFAOYSA-N -1 0 303.337 2.755 20 30 DFEDRM C=CC[C@H](CC)NC(=O)c1nn(-c2ccccc2F)cc1[O-] ZINC000343768988 335191796 /nfs/dbraw/zinc/19/17/96/335191796.db2.gz PTVYGYTUNCIYPZ-NSHDSACASA-N -1 0 303.337 2.802 20 30 DFEDRM C=CCCCNC(=O)c1nn(-c2ccc(F)cc2C)cc1[O-] ZINC000344539694 335256077 /nfs/dbraw/zinc/25/60/77/335256077.db2.gz DWBLULSYNAAFAW-UHFFFAOYSA-N -1 0 303.337 2.721 20 30 DFEDRM C=CCCC[C@@H](C)NC(=O)c1ccc(-c2nc(=O)o[n-]2)cc1 ZINC000345021723 335292140 /nfs/dbraw/zinc/29/21/40/335292140.db2.gz BVRBBHQESBFHLX-LLVKDONJSA-N -1 0 301.346 2.505 20 30 DFEDRM CCc1nc(C)c(C([O-])=C(C#N)c2cnc3ccccc3n2)o1 ZINC000346234613 335386753 /nfs/dbraw/zinc/38/67/53/335386753.db2.gz DDPYEFUCVVIFQV-NSHDSACASA-N -1 0 306.325 2.979 20 30 DFEDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000349999455 335716949 /nfs/dbraw/zinc/71/69/49/335716949.db2.gz BXAYMTLZRWYZCN-UHFFFAOYSA-N -1 0 315.398 2.992 20 30 DFEDRM CC(C)(CC#N)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000519603138 335880476 /nfs/dbraw/zinc/88/04/76/335880476.db2.gz ILUBXEXYUSMMQE-UHFFFAOYSA-N -1 0 311.725 2.623 20 30 DFEDRM O=C(CN1CCCC[C@H]1c1n[nH]c(=O)[n-]1)NCC1CCCCC1 ZINC000329638786 336021376 /nfs/dbraw/zinc/02/13/76/336021376.db2.gz YWUQKLIWBYUHDW-ZDUSSCGKSA-N -1 0 321.425 2.574 20 30 DFEDRM Cc1cc(C)c2ncc(C(=O)N3CCC(C)(C#N)CC3)c(O)c2c1 ZINC000332538797 336174027 /nfs/dbraw/zinc/17/40/27/336174027.db2.gz WISMUDYYTRYFLW-UHFFFAOYSA-N -1 0 323.396 2.911 20 30 DFEDRM C=CCC1(C(=O)N2CCC[C@H](c3n[nH]c(=O)[n-]3)C2)CCCCC1 ZINC000334030470 336216452 /nfs/dbraw/zinc/21/64/52/336216452.db2.gz KNGSXMYWWNVOIH-ZDUSSCGKSA-N -1 0 318.421 2.743 20 30 DFEDRM COc1cc(F)ccc1[N-]S(=O)(=O)c1ccccc1CC#N ZINC000355869336 336525494 /nfs/dbraw/zinc/52/54/94/336525494.db2.gz QDMVRIQCHTZQCN-UHFFFAOYSA-N -1 0 320.345 2.701 20 30 DFEDRM N#CCCCC(=O)N=c1nc(-c2ccccc2Cl)[n-]s1 ZINC000360189651 336703944 /nfs/dbraw/zinc/70/39/44/336703944.db2.gz RHJMTRWVOQDWFG-UHFFFAOYSA-N -1 0 306.778 2.913 20 30 DFEDRM COc1ncccc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000122419669 337008259 /nfs/dbraw/zinc/00/82/59/337008259.db2.gz JZQQFNOVZRYYSI-NSHDSACASA-N -1 0 321.258 2.994 20 30 DFEDRM N#CCc1cccc(C(=O)N2Cc3ccccc3[C@H](C(=O)[O-])C2)c1 ZINC000378478543 337073871 /nfs/dbraw/zinc/07/38/71/337073871.db2.gz SXTKBBVZXBRUGV-QGZVFWFLSA-N -1 0 320.348 2.577 20 30 DFEDRM C=C(C)CN(C)C(=O)c1nn(-c2ccc(F)cc2C)cc1[O-] ZINC000183056408 337191172 /nfs/dbraw/zinc/19/11/72/337191172.db2.gz ZRGXEWPBAWSGGX-UHFFFAOYSA-N -1 0 303.337 2.674 20 30 DFEDRM N#CC(=C([O-])c1cccc2c1OCO2)c1cnc2ccccc2n1 ZINC000190920072 337291419 /nfs/dbraw/zinc/29/14/19/337291419.db2.gz WPYIPZYDDGGVGT-GFCCVEGCSA-N -1 0 317.304 2.849 20 30 DFEDRM C=CCCC[C@@H](C)NC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000398076304 337304322 /nfs/dbraw/zinc/30/43/22/337304322.db2.gz IQKGCADYQNZAOF-UKRRQHHQSA-N -1 0 304.390 2.726 20 30 DFEDRM C=CCC[C@H](NC(=O)[C@@H](CC)c1ccc(OC)cc1)C(=O)[O-] ZINC000262914997 337622307 /nfs/dbraw/zinc/62/23/07/337622307.db2.gz NMRQOGMNTNRTQJ-GJZGRUSLSA-N -1 0 305.374 2.724 20 30 DFEDRM C=CCC[C@@H](NC(=O)CCC(=O)c1cc(C)sc1C)C(=O)[O-] ZINC000262945066 337622581 /nfs/dbraw/zinc/62/25/81/337622581.db2.gz QESIKCAXYBJPSO-CYBMUJFWSA-N -1 0 323.414 2.863 20 30 DFEDRM C=CCC[C@H](NC(=O)[C@H](CC)O[C@H]1CCC[C@@H](C)C1)C(=O)[O-] ZINC000263000070 337622860 /nfs/dbraw/zinc/62/28/60/337622860.db2.gz WFNDMAPZTUUBFS-QPSCCSFWSA-N -1 0 311.422 2.896 20 30 DFEDRM C=CCOC[C@H](NC(=O)[C@H](CC)CC1CCCCC1)C(=O)[O-] ZINC000263096366 337624305 /nfs/dbraw/zinc/62/43/05/337624305.db2.gz TUZPSODSLBNKAX-CABCVRRESA-N -1 0 311.422 2.755 20 30 DFEDRM C=C(C)COc1cccc(NC(=O)N2CCC(C(=O)[O-])CC2)c1 ZINC000263494439 337630512 /nfs/dbraw/zinc/63/05/12/337630512.db2.gz QENLIFMRYRRTGJ-UHFFFAOYSA-N -1 0 318.373 2.970 20 30 DFEDRM CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(Br)c(F)c1 ZINC000088474333 337861752 /nfs/dbraw/zinc/86/17/52/337861752.db2.gz HEZBTAZWNHQRIN-QMMMGPOBSA-N -1 0 321.171 2.632 20 30 DFEDRM CC(C)n1cc(C([O-])=C(C#N)c2cc(C(F)(F)F)ccn2)nn1 ZINC000429591896 338085397 /nfs/dbraw/zinc/08/53/97/338085397.db2.gz RZRZKVSVWWBOOK-JTQLQIEISA-N -1 0 323.278 2.763 20 30 DFEDRM COC(=O)c1ccc(C([O-])=C(C#N)c2nc(C(C)C)cs2)[nH]1 ZINC000429667055 338086963 /nfs/dbraw/zinc/08/69/63/338086963.db2.gz ITJWXLMIEFTDJD-SECBINFHSA-N -1 0 317.370 2.871 20 30 DFEDRM CCSc1nccnc1C([O-])=C(C#N)c1nc(C)cs1 ZINC000430518351 338108097 /nfs/dbraw/zinc/10/80/97/338108097.db2.gz CSSVNAGQUKGKSF-SECBINFHSA-N -1 0 304.400 2.844 20 30 DFEDRM CC[C@H](CC#N)NC(=O)c1cc(F)cc(Br)c1[O-] ZINC000436856448 338290043 /nfs/dbraw/zinc/29/00/43/338290043.db2.gz YCWWODHXDUJBKL-MRVPVSSYSA-N -1 0 315.142 2.716 20 30 DFEDRM C=CCCN(C)C(=O)c1cc(F)cc(Br)c1[O-] ZINC000436862551 338290381 /nfs/dbraw/zinc/29/03/81/338290381.db2.gz HQVAABXXKXCQFB-UHFFFAOYSA-N -1 0 302.143 2.942 20 30 DFEDRM C=CCN(CCc1ccco1)C(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000436955473 338295683 /nfs/dbraw/zinc/29/56/83/338295683.db2.gz GHTJHICNGAPHTC-UHFFFAOYSA-N -1 0 316.313 2.764 20 30 DFEDRM C=CCN(CCc1ccco1)C(=O)c1cccc([N+](=O)[O-])c1[O-] ZINC000436981629 338296584 /nfs/dbraw/zinc/29/65/84/338296584.db2.gz RIDPLWMJCJRBCO-UHFFFAOYSA-N -1 0 316.313 2.764 20 30 DFEDRM CN(CC(C)(C)C#N)C(=O)c1ccc2c(c1O)OC(C)(C)C2 ZINC000436987166 338296729 /nfs/dbraw/zinc/29/67/29/338296729.db2.gz SXQDXDCSASHVFW-UHFFFAOYSA-N -1 0 302.374 2.727 20 30 DFEDRM N#CCCCOc1cccc([N-]S(=O)(=O)c2ccco2)c1 ZINC000437667924 338317910 /nfs/dbraw/zinc/31/79/10/338317910.db2.gz KRTYQKJWRRHYDV-UHFFFAOYSA-N -1 0 306.343 2.763 20 30 DFEDRM C#CCN(Cc1ccccc1)C(=O)c1cc([O-])cc([N+](=O)[O-])c1 ZINC000491180855 339852077 /nfs/dbraw/zinc/85/20/77/339852077.db2.gz OCPCQMDCKYQQFN-UHFFFAOYSA-N -1 0 310.309 2.576 20 30 DFEDRM CC(C)(C)OC(=O)NC1CC(N=Nc2ccc(C(=O)[O-])cc2)C1 ZINC000495659768 339989497 /nfs/dbraw/zinc/98/94/97/339989497.db2.gz VANYTPLOVGLKDZ-UHFFFAOYSA-N -1 0 319.361 2.840 20 30 DFEDRM CCN(C[C@H](C)C#N)C(=O)c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000516773120 340455381 /nfs/dbraw/zinc/45/53/81/340455381.db2.gz SGRTXGJOZRNQLT-MRVPVSSYSA-N -1 0 311.725 2.576 20 30 DFEDRM CCc1noc2ncc(C([O-])=C(C#N)c3cc(C)nc(C)n3)cc12 ZINC000524431481 340654283 /nfs/dbraw/zinc/65/42/83/340654283.db2.gz LOLBXVANOHTHKZ-ZDUSSCGKSA-N -1 0 321.340 2.682 20 30 DFEDRM CCc1ccccc1-n1cc([O-])c(C(=O)N(C)[C@H](C)CC#N)n1 ZINC000136998350 341270143 /nfs/dbraw/zinc/27/01/43/341270143.db2.gz CGRRSVPZUVEWJZ-GFCCVEGCSA-N -1 0 312.373 2.514 20 30 DFEDRM CCOc1ccc(C#N)cc1[N-]S(=O)(=O)CCC(C)(C)C#N ZINC000565053319 341515980 /nfs/dbraw/zinc/51/59/80/341515980.db2.gz HJLMWWRRJHLULR-UHFFFAOYSA-N -1 0 321.402 2.639 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCc1ccc(OCCC)cc1)C(=O)[O-] ZINC000575144582 341781233 /nfs/dbraw/zinc/78/12/33/341781233.db2.gz REGKNGUIFGYWJE-OAHLLOKOSA-N -1 0 320.389 2.694 20 30 DFEDRM C=CCOc1cccc(NC(=O)N([C@@H](C)C(=O)[O-])C2CC2)c1 ZINC000577016960 341877514 /nfs/dbraw/zinc/87/75/14/341877514.db2.gz BPVWOLPFNIFSIG-NSHDSACASA-N -1 0 304.346 2.721 20 30 DFEDRM C=CC[C@H](C)NC(=O)N[C@@H](CCC(=O)[O-])Cc1ccccc1 ZINC000263496143 500580097 /nfs/dbraw/zinc/58/00/97/500580097.db2.gz SWCAQCMFPVNBBW-ZFWWWQNUSA-N -1 0 304.390 2.726 20 30 DFEDRM CSc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(C)c2)cn1 ZINC000583687098 518175386 /nfs/dbraw/zinc/17/53/86/518175386.db2.gz VFZYHFZAKOUXNR-UHFFFAOYSA-N -1 0 319.411 2.784 20 30 DFEDRM CCCn1cc(C([O-])=C(C#N)c2nccc3ccccc32)nn1 ZINC000682994638 545955895 /nfs/dbraw/zinc/95/58/95/545955895.db2.gz KBZIZFKNKCCTBL-CQSZACIVSA-N -1 0 305.341 2.726 20 30 DFEDRM C=CCCC[C@H](C)NC(=O)N[C@]1(C(=O)[O-])CCc2ccccc21 ZINC000684733797 546270905 /nfs/dbraw/zinc/27/09/05/546270905.db2.gz OTMVQTJHQKUMEY-SCLBCKFNSA-N -1 0 316.401 2.957 20 30 DFEDRM C=CCCC[C@@H](C)NC(=O)N[C@]1(C(=O)[O-])CCc2ccccc21 ZINC000684733795 546271009 /nfs/dbraw/zinc/27/10/09/546271009.db2.gz OTMVQTJHQKUMEY-FZKQIMNGSA-N -1 0 316.401 2.957 20 30 DFEDRM C=C(C)[C@H]1OCC[C@H]1CNC(=O)CC1(C(=O)[O-])CCCCC1 ZINC000684759478 546274677 /nfs/dbraw/zinc/27/46/77/546274677.db2.gz MNHWEIQGDBNLPJ-DZGCQCFKSA-N -1 0 309.406 2.509 20 30 DFEDRM CSc1nc(C2CC2)cc(C(=O)OCCCC(=O)[O-])c1C#N ZINC000738150728 597830545 /nfs/dbraw/zinc/83/05/45/597830545.db2.gz LNSSVKNKLWYCFR-UHFFFAOYSA-N -1 0 320.370 2.574 20 30 DFEDRM COc1ccccc1NC(=S)NN=C1CCC(C(=O)[O-])CC1 ZINC000814715542 598095741 /nfs/dbraw/zinc/09/57/41/598095741.db2.gz AUUFSWRCIOBBFN-UHFFFAOYSA-N -1 0 321.402 2.612 20 30 DFEDRM O=C([O-])C1CCC(N=Nc2ccc(C(F)(F)F)nn2)CC1 ZINC000814887497 598097534 /nfs/dbraw/zinc/09/75/34/598097534.db2.gz JQWORLXMQWPWHH-UHFFFAOYSA-N -1 0 302.256 2.538 20 30 DFEDRM N#CC1(c2ccc(C(=O)N3CCC[C@@H](CC(=O)[O-])C3)cc2)CC1 ZINC000821320612 598196141 /nfs/dbraw/zinc/19/61/41/598196141.db2.gz RRTFJBXUVHXVLU-ZDUSSCGKSA-N -1 0 312.369 2.569 20 30 DFEDRM N#CCc1ccccc1CC(=O)Nc1ccc(C(=O)[O-])cc1F ZINC000821324869 598196470 /nfs/dbraw/zinc/19/64/70/598196470.db2.gz VBHKIAKYINWWOW-UHFFFAOYSA-N -1 0 312.300 2.771 20 30 DFEDRM C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(SC(F)F)cc1 ZINC000819856949 598221382 /nfs/dbraw/zinc/22/13/82/598221382.db2.gz PSHUKHCCNJLFHG-ZDUSSCGKSA-N -1 0 314.313 2.944 20 30 DFEDRM C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cc(Cl)ccc1Cl ZINC000819846614 598221422 /nfs/dbraw/zinc/22/14/22/598221422.db2.gz 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C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1cccc(COCC2CC2)c1 ZINC000819857047 598225270 /nfs/dbraw/zinc/22/52/70/598225270.db2.gz QWDUSQAGQWFAEL-KRWDZBQOSA-N -1 0 316.357 2.556 20 30 DFEDRM C[C@](C#N)(CC(=O)[O-])C(=O)Nc1ccc(CC(F)(F)F)cc1 ZINC000819846315 598228353 /nfs/dbraw/zinc/22/83/53/598228353.db2.gz AFFFNVVCSXTMGS-CYBMUJFWSA-N -1 0 314.263 2.734 20 30 DFEDRM CCCCc1ccc(N(C)C(=O)[C@@](C)(C#N)CC(=O)[O-])cc1 ZINC000820317131 598229550 /nfs/dbraw/zinc/22/95/50/598229550.db2.gz FMONHUXPGIWZMI-QGZVFWFLSA-N -1 0 302.374 2.997 20 30 DFEDRM CCCC[C@H]1CCCC1N=Nc1oc(C)nc1-c1nnn[n-]1 ZINC000736441724 598437412 /nfs/dbraw/zinc/43/74/12/598437412.db2.gz TWICTYIOLCDESO-JTQLQIEISA-N -1 0 303.370 2.921 20 30 DFEDRM CN(CCCC(=O)Nc1cccc(OCCCC#N)c1)C(=O)[O-] ZINC000737430837 599736471 /nfs/dbraw/zinc/73/64/71/599736471.db2.gz KUNNAFZMKJYUFD-UHFFFAOYSA-N -1 0 319.361 2.698 20 30 DFEDRM C=CCN(C(=O)c1ccc(OCC(=O)[O-])c(OCC)c1)C(C)C ZINC000736107956 599902792 /nfs/dbraw/zinc/90/27/92/599902792.db2.gz 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398512719 /nfs/dbraw/zinc/51/27/19/398512719.db2.gz TYCZLYHATYDNAY-SNVBAGLBSA-N -1 0 300.318 2.659 20 30 DFEDRM CCc1ccccc1-n1cc([O-])c(C(=O)N[C@](C)(C#N)CC)n1 ZINC000597036149 398552478 /nfs/dbraw/zinc/55/24/78/398552478.db2.gz MYUSTBGLAAKKEI-KRWDZBQOSA-N -1 0 312.373 2.562 20 30 DFEDRM C[C@@H](CC#N)N(C)C(=O)c1nn(-c2cccc(Cl)c2)cc1[O-] ZINC000597143645 398575105 /nfs/dbraw/zinc/57/51/05/398575105.db2.gz AYFRREHIEDKCKE-JTQLQIEISA-N -1 0 318.764 2.605 20 30 DFEDRM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)nc1 ZINC000593276149 398586783 /nfs/dbraw/zinc/58/67/83/398586783.db2.gz CGVNFRPNYNTEFN-UHFFFAOYSA-N -1 0 315.398 2.992 20 30 DFEDRM C=CCSCCNS(=O)(=O)c1ccc(Cl)c(F)c1 ZINC000593536463 398653042 /nfs/dbraw/zinc/65/30/42/398653042.db2.gz QSMPDGWZMPHMAM-UHFFFAOYSA-N -1 0 309.815 2.677 20 30 DFEDRM C[C@H]1CCc2nc([N-]S(=O)(=O)c3ccc(C#N)o3)sc2C1 ZINC000331753186 234084166 /nfs/dbraw/zinc/08/41/66/234084166.db2.gz GPZCTCAUKPFEEO-QMMMGPOBSA-N -1 0 323.399 2.533 20 30 DFEDRM 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ZINC000581124933 430178839 /nfs/dbraw/zinc/17/88/39/430178839.db2.gz MKCIEWNCYABSQQ-UHFFFAOYSA-N -1 0 306.387 2.661 20 30 DFEDRM C=CCN(CCc1ccccc1)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000634871907 430141531 /nfs/dbraw/zinc/14/15/31/430141531.db2.gz UVPMLLQRUQCVAH-SJORKVTESA-N -1 0 313.397 2.911 20 30 DFEDRM Cc1c(C([O-])=C(C#N)c2cc(C)nc(C)n2)sc2nccn12 ZINC000541875595 430194252 /nfs/dbraw/zinc/19/42/52/430194252.db2.gz XEAFOPQLRDGOTI-NSHDSACASA-N -1 0 311.370 2.601 20 30 DFEDRM C=CCC1(CNC(=O)N2CC[C@@H](C)[C@@H](C(=O)[O-])C2)CCCC1 ZINC000566794820 430273489 /nfs/dbraw/zinc/27/34/89/430273489.db2.gz GIVSXVOBSPQDMZ-KGLIPLIRSA-N -1 0 308.422 2.875 20 30 DFEDRM C=CCCCS(=O)(=O)Nc1cc(F)c(C)cc1C(=O)[O-] ZINC000567667350 430287048 /nfs/dbraw/zinc/28/70/48/430287048.db2.gz MSSMUIKHQVOUPU-UHFFFAOYSA-N -1 0 301.339 2.540 20 30 DFEDRM C=C(C)[C@H]1OCC[C@@H]1CNc1cc(C(=O)[O-])ccc1[N+](=O)[O-] ZINC000567739484 430288468 /nfs/dbraw/zinc/28/84/68/430288468.db2.gz RGWHNHZREHAGRL-BXUZGUMPSA-N -1 0 306.318 2.686 20 30 DFEDRM C=CCCCCCNC(=O)NC1(C(=O)[O-])Cc2ccccc2C1 ZINC000568996280 430414621 /nfs/dbraw/zinc/41/46/21/430414621.db2.gz CRZIVHJEBQCJGO-UHFFFAOYSA-N -1 0 316.401 2.654 20 30 DFEDRM Cc1cc([N-]S(=O)(=O)c2ccc(C#N)nc2)ccc1C1CC1 ZINC000548150805 430450602 /nfs/dbraw/zinc/45/06/02/430450602.db2.gz ZVQFXTQKLWLXCD-UHFFFAOYSA-N -1 0 313.382 2.940 20 30 DFEDRM CC(C)C[C@H](CNc1nc(C#N)c(Cl)s1)CC(=O)[O-] ZINC000595971652 430504474 /nfs/dbraw/zinc/50/44/74/430504474.db2.gz PXARDEDWOHZWSJ-QMMMGPOBSA-N -1 0 301.799 3.217 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H](C)c1ccc(F)c(F)c1)C(=O)[O-] ZINC000654791939 430812563 /nfs/dbraw/zinc/81/25/63/430812563.db2.gz OVUYMLNLMIYASM-NOZJJQNGSA-N -1 0 312.316 2.744 20 30 DFEDRM C=CCC[C@H](NC(=O)N[C@H]1c2cc(C)ccc2C[C@H]1C)C(=O)[O-] ZINC000654805752 430814213 /nfs/dbraw/zinc/81/42/13/430814213.db2.gz SCZXIOMWNPVNSO-UHOFOFEASA-N -1 0 316.401 2.947 20 30 DFEDRM C=CCN(CCc1ccco1)C(=O)NC[C@@H](C(=O)[O-])C1CCC1 ZINC000665322319 430898207 /nfs/dbraw/zinc/89/82/07/430898207.db2.gz BIUBQSDYZPOPSH-OAHLLOKOSA-N -1 0 320.389 2.521 20 30 DFEDRM COCc1csc(C([O-])=C(C#N)c2cc(C)nc(C)n2)c1 ZINC000659024331 430944168 /nfs/dbraw/zinc/94/41/68/430944168.db2.gz ASAAJIMWWBQPHZ-GFCCVEGCSA-N -1 0 301.371 2.791 20 30 DFEDRM C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(C(=O)[O-])c(C)n1 ZINC000659166467 430971168 /nfs/dbraw/zinc/97/11/68/430971168.db2.gz NSGGIFVYJOEMLZ-OCCSQVGLSA-N -1 0 302.374 2.953 20 30 DFEDRM CC(=O)c1cc(C([O-])=C(C#N)c2ccncn2)ccc1OC(C)C ZINC000659115193 430952229 /nfs/dbraw/zinc/95/22/29/430952229.db2.gz QGQRLAGSGGTITJ-HNNXBMFYSA-N -1 0 323.352 2.956 20 30 DFEDRM C=CC[C@@H]1CCCC[C@H]1NC(=O)c1ccc(C(=O)[O-])c(C)n1 ZINC000659166475 430970548 /nfs/dbraw/zinc/97/05/48/430970548.db2.gz NSGGIFVYJOEMLZ-TZMCWYRMSA-N -1 0 302.374 2.953 20 30 DFEDRM C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](c2nc(C(F)(F)F)cs2)C1 ZINC000652432054 431050638 /nfs/dbraw/zinc/05/06/38/431050638.db2.gz HWFPLSXZLFLBPU-DTWKUNHWSA-N -1 0 320.336 2.981 20 30 DFEDRM C=CC1CCN(C(=O)N[C@@H](C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)CC1 ZINC000655906665 431210400 /nfs/dbraw/zinc/21/04/00/431210400.db2.gz MKUUFNSMIORRLQ-FPMFFAJLSA-N -1 0 308.422 2.729 20 30 DFEDRM C=C[C@H](CC(=O)NC[C@@H](C(=O)[O-])C1CCC1)c1ccccc1 ZINC000663153355 431308430 /nfs/dbraw/zinc/30/84/30/431308430.db2.gz OMCUIKAFJBBORF-CZUORRHYSA-N -1 0 301.386 2.963 20 30 DFEDRM C=CCOc1cccc(NC(=O)NC[C@H](C(=O)[O-])C2CCC2)c1 ZINC000663343487 431372598 /nfs/dbraw/zinc/37/25/98/431372598.db2.gz RXRDDYVAYIKYKK-HNNXBMFYSA-N -1 0 318.373 2.874 20 30 DFEDRM C=CCC[C@H](NC(=O)NCCc1ccc(C)c(C)c1)C(=O)[O-] ZINC000656593962 431443379 /nfs/dbraw/zinc/44/33/79/431443379.db2.gz VBZNSUPMGYIDKD-HNNXBMFYSA-N -1 0 304.390 2.565 20 30 DFEDRM Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000158101283 295358213 /nfs/dbraw/zinc/35/82/13/295358213.db2.gz KQUOZQPTOFDBTR-UHFFFAOYSA-N -1 0 315.329 2.678 20 30 DFEDRM C[C@H]1C[C@H](C(=O)[O-])CN(c2ccc(C#N)cc2Br)C1 ZINC000263281351 300474511 /nfs/dbraw/zinc/47/45/11/300474511.db2.gz XIOODWXHOKVPNO-ONGXEEELSA-N -1 0 323.190 2.868 20 30 DFEDRM CCC[C@H](CC)S(=O)(=O)[N-]c1nn(C(C)(C)C)cc1C#N ZINC000565930661 302249218 /nfs/dbraw/zinc/24/92/18/302249218.db2.gz UXMUJUUTIVYQAC-LBPRGKRZSA-N -1 0 312.439 2.830 20 30 DFEDRM C[C@H]1C[C@H]1c1ccc(CNS(=O)(=O)c2ccc(C#N)s2)o1 ZINC000567211560 302342447 /nfs/dbraw/zinc/34/24/47/302342447.db2.gz MULWHVHWJSXPDP-JOYOIKCWSA-N -1 0 322.411 2.815 20 30 DFEDRM C[C@@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1C(=O)[O-] ZINC000567866429 302394483 /nfs/dbraw/zinc/39/44/83/302394483.db2.gz WFEXBGLMRCIZFZ-PSASIEDQSA-N -1 0 313.279 2.519 20 30 DFEDRM N#Cc1cccc(Cl)c1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000263546307 303203651 /nfs/dbraw/zinc/20/36/51/303203651.db2.gz HEXSNUZULACDOQ-RKDXNWHRSA-N -1 0 318.682 2.911 20 30 DFEDRM Cc1cc(S(=O)(=O)[N-]c2nn(C(C)C)cc2C#N)ccc1F ZINC000164013054 315880881 /nfs/dbraw/zinc/88/08/81/315880881.db2.gz CXHIHWPVYSVVKS-UHFFFAOYSA-N -1 0 322.365 2.584 20 30 DFEDRM COCc1cccc(S(=O)(=O)[N-]c2ccccc2C#N)c1 ZINC000181139112 316051790 /nfs/dbraw/zinc/05/17/90/316051790.db2.gz XBHYQUVWIFSSIF-UHFFFAOYSA-N -1 0 302.355 2.505 20 30 DFEDRM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000317606925 316248188 /nfs/dbraw/zinc/24/81/88/316248188.db2.gz LCAQZTYJRCYWOZ-UHFFFAOYSA-N -1 0 320.345 2.815 20 30 DFEDRM C[C@@H]1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)[O-] ZINC000576399160 318123747 /nfs/dbraw/zinc/12/37/47/318123747.db2.gz HRJDRLLUKVXRQK-SKDRFNHKSA-N -1 0 321.764 2.786 20 30 DFEDRM C=CCC[C@@H](NC(=O)NCC1(c2cccc(F)c2)CC1)C(=O)[O-] ZINC000556708513 331726219 /nfs/dbraw/zinc/72/62/19/331726219.db2.gz IQFBQOAALABHOD-CQSZACIVSA-N -1 0 320.364 2.576 20 30 DFEDRM C=CCc1cc(C[N@@H+]2CC[C@H](C)[C@H](C(=O)[O-])C2)cc(OC)c1O ZINC000564655389 332129957 /nfs/dbraw/zinc/12/99/57/332129957.db2.gz KMFWEJKDHMZBGX-SWLSCSKDSA-N -1 0 319.401 2.672 20 30 DFEDRM C=CCC[C@H](NC(=O)NCc1ccc(Cl)c(C)c1)C(=O)[O-] ZINC000584276347 332183364 /nfs/dbraw/zinc/18/33/64/332183364.db2.gz WUBZVNAJMXFDCD-ZDUSSCGKSA-N -1 0 310.781 2.867 20 30 DFEDRM CCCOc1ccc(/C=N/[C@@H]2CCN(C(C)C)C2=O)c(O)c1 ZINC000114630838 332328408 /nfs/dbraw/zinc/32/84/08/332328408.db2.gz CJSJEUNAJXCWLB-CLXYIWAZSA-N -1 0 304.390 2.609 20 30 DFEDRM N#CC(=C([O-])c1cn(CC2CC2)nn1)c1nccc2ccccc21 ZINC000560367206 332335412 /nfs/dbraw/zinc/33/54/12/332335412.db2.gz JAGPJIAQMIPLNG-HNNXBMFYSA-N -1 0 317.352 2.726 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H](C)c1cccc(OCC)c1)C(=O)[O-] ZINC000560487589 332345448 /nfs/dbraw/zinc/34/54/48/332345448.db2.gz KNCAHIUNXXYBPG-IUODEOHRSA-N -1 0 320.389 2.865 20 30 DFEDRM C[C@@](C#N)(NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)C1CCCCC1 ZINC000583408321 332391793 /nfs/dbraw/zinc/39/17/93/332391793.db2.gz RZDUPQYOTUBJKO-INIZCTEOSA-N -1 0 317.345 2.893 20 30 DFEDRM C=CC[C@@H](CC)NC(=O)N[C@@H](C(=O)[O-])c1ccc(OC)c(F)c1 ZINC000570290824 332736438 /nfs/dbraw/zinc/73/64/38/332736438.db2.gz YNTWLVQKPOSXFE-BXUZGUMPSA-N -1 0 324.352 2.614 20 30 DFEDRM C#CCN(Cc1ccccc1)C(=O)c1cc(F)c([O-])c(F)c1 ZINC000491147440 332983314 /nfs/dbraw/zinc/98/33/14/332983314.db2.gz RNWZBYXXMSSASN-UHFFFAOYSA-N -1 0 301.292 2.946 20 30 DFEDRM C=CCC(C)(C)CNC(=O)CSc1n[n-]c(=S)s1 ZINC000293865724 335115377 /nfs/dbraw/zinc/11/53/77/335115377.db2.gz WINWFEDDJLCTQV-UHFFFAOYSA-N -1 0 303.478 2.637 20 30 DFEDRM C=CCC[C@@H](NC(=O)N[C@H](C)CCc1ccc(C)o1)C(=O)[O-] ZINC000580289469 333062739 /nfs/dbraw/zinc/06/27/39/333062739.db2.gz PWIDXCALOVVJPL-BXUZGUMPSA-N -1 0 308.378 2.628 20 30 DFEDRM O=C(C/N=C/c1cc([N+](=O)[O-])ccc1[O-])OC1CCCCC1 ZINC000175066642 333094618 /nfs/dbraw/zinc/09/46/18/333094618.db2.gz ISAGZLCFLWBZHK-CXUHLZMHSA-N -1 0 306.318 2.595 20 30 DFEDRM N#CC1(NC(=O)c2ccc(Cl)c(Cl)c2[O-])CCOCC1 ZINC000179576705 333152945 /nfs/dbraw/zinc/15/29/45/333152945.db2.gz TZMBPCWLOMQRGV-UHFFFAOYSA-N -1 0 315.156 2.502 20 30 DFEDRM N#CCCN(CCC#N)Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180043250 333157802 /nfs/dbraw/zinc/15/78/02/333157802.db2.gz LJJNVGWXWPCCNA-UHFFFAOYSA-N -1 0 308.725 2.583 20 30 DFEDRM CC#CCN(C)C(=O)c1nn(-c2cccc(C(C)C)c2)cc1[O-] ZINC000294566042 335126066 /nfs/dbraw/zinc/12/60/66/335126066.db2.gz NRMMHYHFLWWGHK-UHFFFAOYSA-N -1 0 311.385 2.797 20 30 DFEDRM Cc1csc(C(C#N)=C([O-])c2ccc(-c3ncon3)cc2)n1 ZINC000107407839 333168132 /nfs/dbraw/zinc/16/81/32/333168132.db2.gz ZCCBZOZVKJHZJD-LBPRGKRZSA-N -1 0 310.338 2.992 20 30 DFEDRM COc1ccc(C(=O)/C=C/c2cn(C(C)(C)C)nn2)c([O-])c1 ZINC000191318981 333279238 /nfs/dbraw/zinc/27/92/38/333279238.db2.gz AVJLKSFBGYYQDT-VMPITWQZSA-N -1 0 301.346 2.643 20 30 DFEDRM CCCN(CC#N)C(=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000193885554 333307242 /nfs/dbraw/zinc/30/72/42/333307242.db2.gz GTEOTQKCOIEJPM-UHFFFAOYSA-N -1 0 318.764 2.607 20 30 DFEDRM N#CCc1ccc(C(=O)N[C@@H]2CCCCCC[C@@H]2C(=O)[O-])cc1 ZINC000262132622 333847806 /nfs/dbraw/zinc/84/78/06/333847806.db2.gz QTBQJRGGRRPFIJ-JKSUJKDBSA-N -1 0 314.385 2.906 20 30 DFEDRM CCC1CCC(NC(=O)c2ccc(CC#N)cc2)(C(=O)[O-])CC1 ZINC000262188150 333849761 /nfs/dbraw/zinc/84/97/61/333849761.db2.gz PNKQNLYKRVREJM-UHFFFAOYSA-N -1 0 314.385 2.906 20 30 DFEDRM O=C([N-][C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)C(F)(F)C(F)F ZINC000280701640 334119465 /nfs/dbraw/zinc/11/94/65/334119465.db2.gz OHMCEYUNAFNTEL-YLWLKBPMSA-N -1 0 315.188 2.976 20 30 DFEDRM N#CC1CCC(C[N-]S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000282575625 334135708 /nfs/dbraw/zinc/13/57/08/334135708.db2.gz PDLVNDOOQSOXFZ-UHFFFAOYSA-N -1 0 314.357 2.573 20 30 DFEDRM CC(C)c1cccc(-n2cc([O-])c(C(=O)NC3(C#N)CCC3)n2)c1 ZINC000293737046 334201497 /nfs/dbraw/zinc/20/14/97/334201497.db2.gz ZVUINTYUTHUTMW-UHFFFAOYSA-N -1 0 324.384 2.877 20 30 DFEDRM N#C[C@]1(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])CC12CCCC2 ZINC000297333187 334240571 /nfs/dbraw/zinc/24/05/71/334240571.db2.gz AJQVDQOPDNOEBY-HNNXBMFYSA-N -1 0 301.302 2.713 20 30 DFEDRM CO[C@@H](C)c1nc(C)c(C([O-])=Nc2cc(C)cn(C)c2=O)s1 ZINC000331113172 334836822 /nfs/dbraw/zinc/83/68/22/334836822.db2.gz JGQCDEWRBJQUNW-JTQLQIEISA-N -1 0 321.402 2.802 20 30 DFEDRM O=C(NC1(CCO)CCCCC1)c1cccc([N+](=O)[O-])c1[O-] ZINC000331239653 334849913 /nfs/dbraw/zinc/84/99/13/334849913.db2.gz OMSBUBDQNUVNNI-UHFFFAOYSA-N -1 0 308.334 2.690 20 30 DFEDRM N#CCCCS(=O)(=O)[N-][C@H](C1CCCCC1)C(F)(F)F ZINC000343961501 335208290 /nfs/dbraw/zinc/20/82/90/335208290.db2.gz BSIJVYOTKCPPCB-LLVKDONJSA-N -1 0 312.357 2.721 20 30 DFEDRM CCn1nncc1C([O-])=C(C#N)c1nc(-c2ccccc2)cs1 ZINC000344831467 335279063 /nfs/dbraw/zinc/27/90/63/335279063.db2.gz CDCHFRPYHHVVFQ-LBPRGKRZSA-N -1 0 323.381 2.912 20 30 DFEDRM Cc1cc(OCC(=O)[O-])ccc1NC(=O)c1ccc(CC#N)cc1 ZINC000345859690 335360985 /nfs/dbraw/zinc/36/09/85/335360985.db2.gz ATEMJDIPVHDCHE-UHFFFAOYSA-N -1 0 324.336 2.777 20 30 DFEDRM C=CCCc1ccccc1[N-]S(=O)(=O)c1c(C)cnn1C ZINC000350873213 335849140 /nfs/dbraw/zinc/84/91/40/335849140.db2.gz XBRDISWQBKMURG-UHFFFAOYSA-N -1 0 305.403 2.648 20 30 DFEDRM O=C(CN1CCCC[C@H]1c1n[nH]c(=O)[n-]1)NC1CCCCCC1 ZINC000329599549 336000232 /nfs/dbraw/zinc/00/02/32/336000232.db2.gz PWJNRKYBKSRYDO-ZDUSSCGKSA-N -1 0 321.425 2.717 20 30 DFEDRM 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