smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC#CCNC(=O)N[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC001671065603 1078667462 /nfs/dbraw/zinc/66/74/62/1078667462.db2.gz JBPOGCNVNJEOLC-KRWDZBQOSA-N 0 1 410.440 2.061 20 30 HEEDMN CC(C)(C)c1nc(C#N)c(NN=Cc2c(=O)n3ccccc3nc2N2CCOCC2)o1 ZINC000746498592 1078668978 /nfs/dbraw/zinc/66/89/78/1078668978.db2.gz XGGYCEKZWBKOIA-UHFFFAOYSA-N 0 1 421.461 2.134 20 30 HEEDMN CCCN(C(=O)CCNC(O)=C1N=CC=CC1=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000746225387 1078826897 /nfs/dbraw/zinc/82/68/97/1078826897.db2.gz MUXHYUSMKNVCPF-RAJOGRCSSA-N 0 1 420.510 2.151 20 30 HEEDMN CCOC(=O)CON=C(C(=O)Nc1ccc(-n2nc(C)cc2C)cc1)c1ccn[nH]1 ZINC000770823148 1079032769 /nfs/dbraw/zinc/03/27/69/1079032769.db2.gz ZTTYWMRWJUHFEY-UHFFFAOYSA-N 0 1 410.434 2.135 20 30 HEEDMN C=CC[C@H](Nc1nc(CN2CC[C@H](CO)C2)ccc1NC(=O)C(C)(C)C)C(=O)OC ZINC001169836840 1079437160 /nfs/dbraw/zinc/43/71/60/1079437160.db2.gz PSRXRAVRUFUIIA-YJBOKZPZSA-N 0 1 418.538 2.410 20 30 HEEDMN C#CCN1CCC(C(=O)N2CCN(C(=O)[C@@H](C)Oc3ccc(C)cc3C)CC2)CC1 ZINC000737644356 1075916205 /nfs/dbraw/zinc/91/62/05/1075916205.db2.gz HMUHKKMUPKCYID-HXUWFJFHSA-N 0 1 411.546 2.087 20 30 HEEDMN COC(=O)C1=NOC2(C1)CCN([C@@H](C)C(=O)N(C)C1(C#N)CCC(C)CC1)CC2 ZINC000771778916 1079500677 /nfs/dbraw/zinc/50/06/77/1079500677.db2.gz KLCBXMRPAQUCRJ-NGEICVOHSA-N 0 1 404.511 2.090 20 30 HEEDMN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cnn(-c3ccc(F)cc3)n2)cc1 ZINC000739157794 1076050940 /nfs/dbraw/zinc/05/09/40/1076050940.db2.gz WYHLOXYFQFYEIY-QGZVFWFLSA-N 0 1 420.404 2.069 20 30 HEEDMN N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2ccc(N3CCOC3=O)cc2)c1N ZINC000740811050 1076260840 /nfs/dbraw/zinc/26/08/40/1076260840.db2.gz NGQQNPPRVZFZND-UHFFFAOYSA-N 0 1 424.442 2.084 20 30 HEEDMN N#C[C@@H]1CN(C(=O)NCc2n[nH]c(-c3ccccc3)n2)CCN1Cc1ccccc1 ZINC000741416206 1076515479 /nfs/dbraw/zinc/51/54/79/1076515479.db2.gz HBZRUXVVHGRLHM-LJQANCHMSA-N 0 1 401.474 2.391 20 30 HEEDMN N#C[C@@H]1CN(C(=O)NCc2nc(-c3ccccc3)n[nH]2)CCN1Cc1ccccc1 ZINC000741416206 1076515484 /nfs/dbraw/zinc/51/54/84/1076515484.db2.gz HBZRUXVVHGRLHM-LJQANCHMSA-N 0 1 401.474 2.391 20 30 HEEDMN C=CCn1c(CCN2CCCCC2)nn(CN2CCC[C@H](CNC(C)=O)C2)c1=S ZINC000742559058 1076851821 /nfs/dbraw/zinc/85/18/21/1076851821.db2.gz RZVGDOUTCMGWAK-LJQANCHMSA-N 0 1 420.627 2.434 20 30 HEEDMN CS(=O)(=O)CCOc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000743268715 1077020377 /nfs/dbraw/zinc/02/03/77/1077020377.db2.gz HJNIVYVEJUKPAZ-UHFFFAOYSA-N 0 1 414.892 2.436 20 30 HEEDMN Cn1nc(Br)c2c1ncnc2NN=C1CCN(Cc2ccccc2)C1=O ZINC000743438364 1077054809 /nfs/dbraw/zinc/05/48/09/1077054809.db2.gz NAHJHJVIQUALPA-UHFFFAOYSA-N 0 1 414.267 2.326 20 30 HEEDMN CC(C)CN(CC(C)C)C(=O)CON=C(N)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446213 1077397758 /nfs/dbraw/zinc/39/77/58/1077397758.db2.gz SVPYIVNEFACOBV-UHFFFAOYSA-N 0 1 404.555 2.425 20 30 HEEDMN CN(C)S(=O)(=O)c1ccc(CON=C(N)c2ccc(N3CCCCC3)cc2)o1 ZINC000744445928 1077397864 /nfs/dbraw/zinc/39/78/64/1077397864.db2.gz JAIBNJFIKIIORL-UHFFFAOYSA-N 0 1 406.508 2.357 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1 ZINC000772134447 1079722658 /nfs/dbraw/zinc/72/26/58/1079722658.db2.gz UHBCFGGKESELAY-HDICACEKSA-N 0 1 413.518 2.127 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1Cc1ccc(F)cc1)c1cc[nH]n1 ZINC000772147995 1079731754 /nfs/dbraw/zinc/73/17/54/1079731754.db2.gz HMZWVNNKKXUAPG-MRXNPFEDSA-N 0 1 402.426 2.066 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N[C@@H](c1nccs1)c1ccccc1)c1ccn[nH]1 ZINC000772224510 1079748579 /nfs/dbraw/zinc/74/85/79/1079748579.db2.gz PNTVLTFUXYKVSO-MRXNPFEDSA-N 0 1 413.459 2.056 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CCC(Cc2ccccc2F)CC1)c1cc[nH]n1 ZINC000772267693 1079769873 /nfs/dbraw/zinc/76/98/73/1079769873.db2.gz RHCQZPXPRPWRFT-UHFFFAOYSA-N 0 1 416.453 2.314 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H]1c1ccc(F)c(F)c1)c1cc[nH]n1 ZINC000772275241 1079777633 /nfs/dbraw/zinc/77/76/33/1079777633.db2.gz BRRZSKLFUAVGEZ-INIZCTEOSA-N 0 1 406.389 2.335 20 30 HEEDMN Cc1cccc(CNC(=O)[C@@H](C#N)C(=O)C2=NN(Cc3ccccc3)C(=O)CC2)c1 ZINC000786538906 1080652475 /nfs/dbraw/zinc/65/24/75/1080652475.db2.gz BSSHIMYLCYCRDW-IBGZPJMESA-N 0 1 402.454 2.499 20 30 HEEDMN Cn1ncnc1COc1ccc(S(=O)(=O)Nc2ccc(F)cc2OCC#N)cc1 ZINC000746598568 1080760884 /nfs/dbraw/zinc/76/08/84/1080760884.db2.gz IDVMMNJVCGGUQE-UHFFFAOYSA-N 0 1 417.422 2.236 20 30 HEEDMN C#CCOc1cc(F)ccc1NS(=O)(=O)c1ccc(OCc2ncnn2C)cc1 ZINC000746599477 1080788083 /nfs/dbraw/zinc/78/80/83/1080788083.db2.gz YYDBBXIFDDKNBC-UHFFFAOYSA-N 0 1 416.434 2.346 20 30 HEEDMN N#CCOc1ccc(CNC(=O)N[C@@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc1 ZINC000769099034 1080909534 /nfs/dbraw/zinc/90/95/34/1080909534.db2.gz KDDJRPKJTKJGFH-RBBKRZOGSA-N 0 1 408.502 2.271 20 30 HEEDMN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)n[nH]1 ZINC000769175715 1080990253 /nfs/dbraw/zinc/99/02/53/1080990253.db2.gz KEHMVGLZAHCNMF-USGSIFQVSA-N 0 1 418.523 2.284 20 30 HEEDMN C=CCn1c(CCN2CCCCC2)nn(CN2CC[C@@H](C(=O)OC)[C@@H]2C)c1=S ZINC000787237393 1081084395 /nfs/dbraw/zinc/08/43/95/1081084395.db2.gz FZOOMELGUICIIG-DLBZAZTESA-N 0 1 407.584 2.469 20 30 HEEDMN CN1CCN(Cc2cn3c(n2)CN(C(F)(F)c2ccc(C#N)c(Cl)n2)CC3)CC1 ZINC001164796291 721508953 /nfs/dbraw/zinc/50/89/53/721508953.db2.gz REQLIJTWIXMXTR-UHFFFAOYSA-N 0 1 421.883 2.116 20 30 HEEDMN CN(C)C(=O)CN1CCC2(CCCN2c2ccc(C3(C#N)CCOCC3)cn2)CC1 ZINC001165009646 721743658 /nfs/dbraw/zinc/74/36/58/721743658.db2.gz HLKWOWUYHAISMF-UHFFFAOYSA-N 0 1 411.550 2.176 20 30 HEEDMN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CCc2ccccn2)CC1 ZINC001165055170 722017880 /nfs/dbraw/zinc/01/78/80/722017880.db2.gz KQOMBNOTQBJCGQ-SFHVURJKSA-N 0 1 416.485 2.170 20 30 HEEDMN C=CCN1C(=S)N=NC1c1sc(NC(=O)CSc2nnc(C)[nH]2)nc1C ZINC000746239379 1078829734 /nfs/dbraw/zinc/82/97/34/1078829734.db2.gz JJJOLWHZIXGSBX-UHFFFAOYSA-N 0 1 408.538 2.342 20 30 HEEDMN C=CCN1C(=S)N=NC1c1sc(NC(=O)CSc2nc(C)n[nH]2)nc1C ZINC000746239379 1078829736 /nfs/dbraw/zinc/82/97/36/1078829736.db2.gz JJJOLWHZIXGSBX-UHFFFAOYSA-N 0 1 408.538 2.342 20 30 HEEDMN COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc(N2CCC(C(N)=O)CC2)cc1 ZINC000766362786 1078924948 /nfs/dbraw/zinc/92/49/48/1078924948.db2.gz ONRVDXGSMPIRRN-UHFFFAOYSA-N 0 1 414.487 2.069 20 30 HEEDMN N#Cc1cccnc1NCc1cccc(C(=O)N2CCN(CCCCCO)CC2)c1 ZINC001169050066 1079116542 /nfs/dbraw/zinc/11/65/42/1079116542.db2.gz NYDWDEBKAHJGEX-UHFFFAOYSA-N 0 1 407.518 2.486 20 30 HEEDMN C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)N(CCC#N)Cc1ccccc1 ZINC001169197365 1079182864 /nfs/dbraw/zinc/18/28/64/1079182864.db2.gz VHUGCSWSUOWJCH-SFHVURJKSA-N 0 1 422.533 2.408 20 30 HEEDMN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2csc(S(C)(=O)=O)c2)cc1 ZINC000766622457 1079200138 /nfs/dbraw/zinc/20/01/38/1079200138.db2.gz IFZZRNGRKAARIH-AWEZNQCLSA-N 0 1 420.468 2.289 20 30 HEEDMN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3ccc(N4CCN(C)CC4)cc3)C2=O)cc1 ZINC000771550807 1079382920 /nfs/dbraw/zinc/38/29/20/1079382920.db2.gz SHAMAKRVTCZMJX-HSZRJFAPSA-N 0 1 421.501 2.248 20 30 HEEDMN CC(C)[C@@H]1CN(C)CCN1C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000737995797 1075948808 /nfs/dbraw/zinc/94/88/08/1075948808.db2.gz TVINXIXSUNHDCW-SFHVURJKSA-N 0 1 420.579 2.084 20 30 HEEDMN CN(C)C(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cnn(-c3ccc(F)cc3)n2)cc1 ZINC000739157792 1076050848 /nfs/dbraw/zinc/05/08/48/1076050848.db2.gz WYHLOXYFQFYEIY-KRWDZBQOSA-N 0 1 420.404 2.069 20 30 HEEDMN COC(=O)[C@@H](OC(=O)c1ccc(F)cc1NS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000740218206 1076128093 /nfs/dbraw/zinc/12/80/93/1076128093.db2.gz PHYNJVQDBHAXSH-INIZCTEOSA-N 0 1 406.391 2.140 20 30 HEEDMN CCO[C@@H]1C[C@@H](O)C12CCN(Cc1cc(=O)n3c4ccccc4[nH]c3c1C#N)CC2 ZINC000741254594 1076445242 /nfs/dbraw/zinc/44/52/42/1076445242.db2.gz HENOCFOTDGHECZ-PWIZWCRZSA-N 0 1 406.486 2.476 20 30 HEEDMN C#CCOc1ccc(F)cc1NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000741659679 1076580296 /nfs/dbraw/zinc/58/02/96/1076580296.db2.gz MDZRWRIQFBRQIH-UHFFFAOYSA-N 0 1 424.475 2.178 20 30 HEEDMN CC1CCC(N(C)C(=O)CON=C(N)c2ccc(N3CCC(O)CC3)cc2)CC1 ZINC000744443006 1077396768 /nfs/dbraw/zinc/39/67/68/1077396768.db2.gz PKOHEYJHJJGPCI-UHFFFAOYSA-N 0 1 402.539 2.322 20 30 HEEDMN NC(=NOCC(=O)Nc1cc(F)cc(F)c1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744442446 1077396939 /nfs/dbraw/zinc/39/69/39/1077396939.db2.gz GAEMILSPPWZHSC-UHFFFAOYSA-N 0 1 404.417 2.202 20 30 HEEDMN CS(=O)(=O)Nc1ccc(F)cc1C(=O)OCc1nnc(-c2cccc(C#N)c2)o1 ZINC000744710265 1077563153 /nfs/dbraw/zinc/56/31/53/1077563153.db2.gz MRROZHNBPJZPOA-UHFFFAOYSA-N 0 1 416.390 2.476 20 30 HEEDMN CS(=O)(=O)Nc1cc(F)ccc1C(=O)OCc1nnc(-c2ccc(C#N)cc2)o1 ZINC000744790444 1077591352 /nfs/dbraw/zinc/59/13/52/1077591352.db2.gz QJMHGYZKBRRWRW-UHFFFAOYSA-N 0 1 416.390 2.476 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21)c1cc[nH]n1 ZINC000804348127 1079693306 /nfs/dbraw/zinc/69/33/06/1079693306.db2.gz NDGADMNJYMFKPT-SCTDSRPQSA-N 0 1 410.474 2.488 20 30 HEEDMN C#CCN1CCC(C(=O)O[C@H](C)C(=O)Nc2cccc(C(=O)N(CC)CC)c2)CC1 ZINC000772116224 1079716318 /nfs/dbraw/zinc/71/63/18/1079716318.db2.gz OLLDLIJKABTYEE-QGZVFWFLSA-N 0 1 413.518 2.384 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1)c1ccn[nH]1 ZINC000772224841 1079748137 /nfs/dbraw/zinc/74/81/37/1079748137.db2.gz ALHNCQORJFRLCL-QGZVFWFLSA-N 0 1 411.462 2.372 20 30 HEEDMN COc1ccc(C#N)cc1COC(=O)c1cc(NC(C)=O)ccc1NS(C)(=O)=O ZINC000772269350 1079772818 /nfs/dbraw/zinc/77/28/18/1079772818.db2.gz NLRZEEXAZHAZFL-UHFFFAOYSA-N 0 1 417.443 2.254 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl)c1ccn[nH]1 ZINC000772298412 1079800372 /nfs/dbraw/zinc/80/03/72/1079800372.db2.gz DTKHIAUCPUQFFH-QMTHXVAHSA-N 0 1 408.817 2.158 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N(C[C@@H]1CCCO1)C1CCC(C)CC1)c1cc[nH]n1 ZINC000772302765 1079801631 /nfs/dbraw/zinc/80/16/31/1079801631.db2.gz QSRDVQRZIXSGLT-JCYILVPMSA-N 0 1 420.510 2.280 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N(C)[C@@H](C)c1sc(CC)nc1C)c1cc[nH]n1 ZINC000772301178 1079801753 /nfs/dbraw/zinc/80/17/53/1079801753.db2.gz 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CCOC(=O)CON=C(C(=O)NCc1cc(Br)ccc1C)c1ccn[nH]1 ZINC000772638681 1079998742 /nfs/dbraw/zinc/99/87/42/1079998742.db2.gz DORODJXCQUESSF-UHFFFAOYSA-N 0 1 423.267 2.081 20 30 HEEDMN CN(CCON=C(N)c1ccc(CN2CCOCC2)cc1)Cc1ccc(F)cc1 ZINC000786742950 1080789807 /nfs/dbraw/zinc/78/98/07/1080789807.db2.gz RVLDRNIKEGPJHE-UHFFFAOYSA-N 0 1 400.498 2.427 20 30 HEEDMN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ncn(-c3ccccc3)n2)cc1 ZINC000768780896 1080794970 /nfs/dbraw/zinc/79/49/70/1080794970.db2.gz FPGMJOSWFFRQRC-KRWDZBQOSA-N 0 1 403.398 2.405 20 30 HEEDMN CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCCN(Cc3ccc(C#N)o3)C2)CC1 ZINC000769026575 1080889447 /nfs/dbraw/zinc/88/94/47/1080889447.db2.gz XJWYEQCATFQKSF-INIZCTEOSA-N 0 1 402.495 2.443 20 30 HEEDMN N#CCOc1ccc(CNC(=O)N[C@H]2CN(Cc3ccccc3)CC[C@H]2CO)cc1 ZINC000769099038 1080909898 /nfs/dbraw/zinc/90/98/98/1080909898.db2.gz KDDJRPKJTKJGFH-UNMCSNQZSA-N 0 1 408.502 2.271 20 30 HEEDMN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)n[nH]1 ZINC000769175720 1080990382 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417.513 2.463 20 30 HEEDMN C#CCN1CCC(C(=O)O[C@@H](C)C(=O)Nc2ccc(C(=O)OC(C)C)cc2)CC1 ZINC000772110599 1079713638 /nfs/dbraw/zinc/71/36/38/1079713638.db2.gz UGHXOKDBSXVWTC-INIZCTEOSA-N 0 1 400.475 2.467 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)N[C@H](C)c2ccc(OCC)c(OC)c2)CC1 ZINC000772110395 1079714186 /nfs/dbraw/zinc/71/41/86/1079714186.db2.gz RUJQOEHYGMLGTM-MRXNPFEDSA-N 0 1 402.491 2.160 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000772112801 1079714617 /nfs/dbraw/zinc/71/46/17/1079714617.db2.gz ANHGMOQPIWGJJL-UHFFFAOYSA-N 0 1 413.352 2.441 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000772113392 1079714698 /nfs/dbraw/zinc/71/46/98/1079714698.db2.gz NTTPYNVNKPDZFF-IBGZPJMESA-N 0 1 414.502 2.256 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)NCCOc2cccc(C(F)(F)F)c2)CC1 ZINC000772113262 1079714729 /nfs/dbraw/zinc/71/47/29/1079714729.db2.gz KGLONJRNHADKFU-UHFFFAOYSA-N 0 1 412.408 2.089 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)CC1 ZINC000772114833 1079714785 /nfs/dbraw/zinc/71/47/85/1079714785.db2.gz BRMCBMKBKAPYAW-UHFFFAOYSA-N 0 1 418.515 2.240 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000772116637 1079716052 /nfs/dbraw/zinc/71/60/52/1079716052.db2.gz WGKJMPSINCQGHT-LJQANCHMSA-N 0 1 412.486 2.010 20 30 HEEDMN C#CCN1CCC(C(=O)OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000772116636 1079716241 /nfs/dbraw/zinc/71/62/41/1079716241.db2.gz WGKJMPSINCQGHT-IBGZPJMESA-N 0 1 412.486 2.010 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N(C)[C@H](C)c1sc(CC)nc1C)c1cc[nH]n1 ZINC000772301176 1079801696 /nfs/dbraw/zinc/80/16/96/1079801696.db2.gz BTQKFFRONJXKCW-GFCCVEGCSA-N 0 1 407.496 2.240 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CCS[C@@H](c2ccccc2)C1)c1cc[nH]n1 ZINC000772276653 1079807703 /nfs/dbraw/zinc/80/77/03/1079807703.db2.gz OZEMLHYHJFBGQR-MRXNPFEDSA-N 0 1 402.476 2.010 20 30 HEEDMN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(CCCCO)CC2)c1C#N ZINC000746488572 1080086447 /nfs/dbraw/zinc/08/64/47/1080086447.db2.gz KXTKMMCEONAWOH-UHFFFAOYSA-N 0 1 423.561 2.354 20 30 HEEDMN Cc1cc(C[C@H](C)NC(=O)CCCCCN=C2NS(=O)(=O)c3ccccc32)n[nH]1 ZINC000768379086 1080533441 /nfs/dbraw/zinc/53/34/41/1080533441.db2.gz WMJWMLQRSMLTAU-AWEZNQCLSA-N 0 1 417.535 2.064 20 30 HEEDMN N#CC(C(=O)NCc1ccc(F)cc1F)=C(O)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000786560169 1080687098 /nfs/dbraw/zinc/68/70/98/1080687098.db2.gz QUOKCSSTPGUGCV-QGZVFWFLSA-N 0 1 424.407 2.468 20 30 HEEDMN C[C@H](Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1N)C(=O)NC1(C#N)CCC1 ZINC000786728815 1080778619 /nfs/dbraw/zinc/77/86/19/1080778619.db2.gz XPIJMTWBLWKMSG-LBPRGKRZSA-N 0 1 408.491 2.092 20 30 HEEDMN Cc1cc(C[C@H](C)NC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3C)c2)n[nH]1 ZINC000769176492 1080991759 /nfs/dbraw/zinc/99/17/59/1080991759.db2.gz KSRZLLVJIFERNX-ZBIUUBHZSA-N 0 1 418.523 2.284 20 30 HEEDMN CC(C)(C)C(=O)Nc1ccc(C#N)nc1N1CCN2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164741108 720737268 /nfs/dbraw/zinc/73/72/68/720737268.db2.gz MCPRUWUURJKHHZ-IRXDYDNUSA-N 0 1 421.505 2.070 20 30 HEEDMN CN1CCN(Cc2cn3c(n2)CN(C(F)(F)c2cnc(Cl)c(C#N)c2)CC3)CC1 ZINC001164794136 721513857 /nfs/dbraw/zinc/51/38/57/721513857.db2.gz HBYKPXWWDPFTGV-UHFFFAOYSA-N 0 1 421.883 2.116 20 30 HEEDMN N#Cc1nc(Cl)c(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)nc1C#N ZINC001164962197 722056020 /nfs/dbraw/zinc/05/60/20/722056020.db2.gz BEIMVXZBFNKYMU-UHFFFAOYSA-N 0 1 423.908 2.387 20 30 HEEDMN CC(C)CN1Cc2cccc(NC(=O)C/N=C3/NS(=O)(=O)c4ccccc43)c2C1 ZINC000746506316 1078850072 /nfs/dbraw/zinc/85/00/72/1078850072.db2.gz LKYQMXOASYDUOM-UHFFFAOYSA-N 0 1 412.515 2.335 20 30 HEEDMN O=C(CCNC(=O)C1N=CC=CC1=O)Nc1nc2ccc(Br)cc2[nH]1 ZINC000746327785 1078860485 /nfs/dbraw/zinc/86/04/85/1078860485.db2.gz MZTYZBJFZYJZMB-CCEZHUSRSA-N 0 1 404.224 2.180 20 30 HEEDMN C#CCN1CCC(c2nc(-c3ccc(S(=O)(=O)NCC(C)C)cc3)no2)CC1 ZINC000770880932 1079059046 /nfs/dbraw/zinc/05/90/46/1079059046.db2.gz POROSVFAFHNPJE-UHFFFAOYSA-N 0 1 402.520 2.484 20 30 HEEDMN C=CCn1c(CCN2CCCCC2)nn(CN2CCC[C@H](C(=O)OC)C2)c1=S ZINC000738061694 1075962271 /nfs/dbraw/zinc/96/22/71/1075962271.db2.gz QMNGGTLLVTXDMY-KRWDZBQOSA-N 0 1 407.584 2.471 20 30 HEEDMN CN(CC(=O)C(C#N)c1nc2ccccc2o1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000739157872 1076050971 /nfs/dbraw/zinc/05/09/71/1076050971.db2.gz YCVXZOCTHXGLSE-AWEZNQCLSA-N 0 1 414.399 2.233 20 30 HEEDMN NS(=O)(=O)c1ccc(NN=C2CCOc3c(F)cc(Br)cc32)nc1 ZINC000741460963 1076535500 /nfs/dbraw/zinc/53/55/00/1076535500.db2.gz UWDXHMJUIYOEAN-UHFFFAOYSA-N 0 1 415.244 2.229 20 30 HEEDMN C=CCn1c(=S)n(CN2CC[C@H](CN3CCOCC3)C2)nc1-c1ccncc1 ZINC000742166344 1076761719 /nfs/dbraw/zinc/76/17/19/1076761719.db2.gz OSIVJQNRNPBQIO-QGZVFWFLSA-N 0 1 400.552 2.274 20 30 HEEDMN C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(CN3CCN(C)CC3)c2)c1 ZINC000742246248 1076805590 /nfs/dbraw/zinc/80/55/90/1076805590.db2.gz WYFVWRQRMJQNKX-UHFFFAOYSA-N 0 1 404.514 2.126 20 30 HEEDMN O=C(CON=Cc1ccc(N2CCOCC2)cc1)NCCOc1cccc(F)c1 ZINC000742352014 1076832777 /nfs/dbraw/zinc/83/27/77/1076832777.db2.gz MCQWBNMUCJYIOO-UHFFFAOYSA-N 0 1 401.438 2.208 20 30 HEEDMN Cc1ccc(-c2n[nH]c(NC(=O)C[C@@H](C)N=C3NS(=O)(=O)c4ccccc43)n2)cc1 ZINC000742663591 1076861810 /nfs/dbraw/zinc/86/18/10/1076861810.db2.gz KENVMEKSKAZECJ-CYBMUJFWSA-N 0 1 424.486 2.236 20 30 HEEDMN C#CCNC(=O)C1CCN([C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)CC1 ZINC000743843767 1077148635 /nfs/dbraw/zinc/14/86/35/1077148635.db2.gz UINVNCDHFCOJNP-SFHVURJKSA-N 0 1 405.445 2.245 20 30 HEEDMN C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@@H](c1cccc(F)c1)N(C)C ZINC000743878161 1077161330 /nfs/dbraw/zinc/16/13/30/1077161330.db2.gz ZGUYNPRHNBNKCF-SFHVURJKSA-N 0 1 401.413 2.334 20 30 HEEDMN C#CCOc1cc(F)ccc1NC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N(C)C ZINC000743894205 1077205312 /nfs/dbraw/zinc/20/53/12/1077205312.db2.gz MGNRVUCDERIQRY-GOSISDBHSA-N 0 1 401.413 2.334 20 30 HEEDMN Cc1cc(C(C#N)C(=O)CCCN(C)C2=NS(=O)(=O)c3ccccc32)nc(C)n1 ZINC000744026490 1077298849 /nfs/dbraw/zinc/29/88/49/1077298849.db2.gz ONXGKVVPAZRVOK-INIZCTEOSA-N 0 1 411.487 2.131 20 30 HEEDMN NC(=NOCC(=O)N(Cc1ccccc1)C1CC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000744446164 1077397390 /nfs/dbraw/zinc/39/73/90/1077397390.db2.gz QMSJJOZGVDDRCB-UHFFFAOYSA-N 0 1 422.529 2.476 20 30 HEEDMN NC(=NOCC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc(N2CCCCC2)cc1 ZINC000744446166 1077397595 /nfs/dbraw/zinc/39/75/95/1077397595.db2.gz QOCDIKLCSHJDDE-LJQANCHMSA-N 0 1 424.501 2.270 20 30 HEEDMN N#CC(C(=O)[C@H]1CC1(Cl)Cl)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000744937446 1077679501 /nfs/dbraw/zinc/67/95/01/1077679501.db2.gz DTJSZGKYNXMNNV-ZIAGYGMSSA-N 0 1 406.273 2.474 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H]1c1ccccc1OC)c1cc[nH]n1 ZINC000772202411 1079762011 /nfs/dbraw/zinc/76/20/11/1079762011.db2.gz TWYGTWROWKLHNZ-MRXNPFEDSA-N 0 1 400.435 2.066 20 30 HEEDMN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2cc(S(C)(=O)=O)cs2)cc1 ZINC000767433614 1079861593 /nfs/dbraw/zinc/86/15/93/1079861593.db2.gz WHQVBDSUJNAUQH-CQSZACIVSA-N 0 1 420.468 2.289 20 30 HEEDMN CCOC(=O)CON=C(C(=O)N1CC=C(c2ccc(Cl)nc2)CC1)c1cc[nH]n1 ZINC000772519281 1079909783 /nfs/dbraw/zinc/90/97/83/1079909783.db2.gz XCFLDTWPTOFDKC-UHFFFAOYSA-N 0 1 417.853 2.058 20 30 HEEDMN C=C(C)[C@@H](NC(=O)C(=NOCC(=O)OCC)c1ccn[nH]1)c1ccc(F)c(F)c1 ZINC000772568570 1079969012 /nfs/dbraw/zinc/96/90/12/1079969012.db2.gz UYSHZPVRTVAMAV-QGZVFWFLSA-N 0 1 406.389 2.405 20 30 HEEDMN C=C(Br)CNC(=O)C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000785559785 1080058116 /nfs/dbraw/zinc/05/81/16/1080058116.db2.gz FZKUTIUJZFTPDM-UHFFFAOYSA-N 0 1 414.731 2.445 20 30 HEEDMN COC(=O)c1ccc(C(C)=NNc2ccccc2S(=O)(=O)N2CCOCC2)cc1 ZINC000767788669 1080094894 /nfs/dbraw/zinc/09/48/94/1080094894.db2.gz ORFMCNWIZMUCCZ-UHFFFAOYSA-N 0 1 417.487 2.330 20 30 HEEDMN N#Cc1ccccc1CS(=O)(=O)[N-]C(=O)c1cnn(-c2cc[nH+]cc2)c1C(F)F ZINC000786267733 1080549825 /nfs/dbraw/zinc/54/98/25/1080549825.db2.gz OIKOENUOLDILPV-UHFFFAOYSA-N 0 1 417.397 2.336 20 30 HEEDMN CCOC(=O)c1ccc(NC(=O)C(C#N)C(=O)c2ncn(-c3ccccc3)n2)cc1 ZINC000768780897 1080795116 /nfs/dbraw/zinc/79/51/16/1080795116.db2.gz FPGMJOSWFFRQRC-QGZVFWFLSA-N 0 1 403.398 2.405 20 30 HEEDMN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3C)cc2)n[nH]1 ZINC000769175711 1080990196 /nfs/dbraw/zinc/99/01/96/1080990196.db2.gz KEHMVGLZAHCNMF-LRSRPGHXSA-N 0 1 418.523 2.284 20 30 HEEDMN C=CCn1c(CCN2CCCCC2)nn(CN2CC[C@H](C(=O)OC)[C@@H]2C)c1=S ZINC000787237395 1081084322 /nfs/dbraw/zinc/08/43/22/1081084322.db2.gz FZOOMELGUICIIG-IRXDYDNUSA-N 0 1 407.584 2.469 20 30 HEEDMN COC(=O)c1cc(C#N)cnc1N1CCC2(CC1)COCCN(Cc1ccncc1)C2 ZINC001164963717 722061242 /nfs/dbraw/zinc/06/12/42/722061242.db2.gz CGDYLDUUUVBHAO-UHFFFAOYSA-N 0 1 421.501 2.254 20 30 HEEDMN C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCCN1C(=O)CCNC(O)=C1N=CC=CC1=O ZINC000746191993 1078820388 /nfs/dbraw/zinc/82/03/88/1078820388.db2.gz UDFAQZWSJDBCCS-MNGLYYNBSA-N 0 1 420.510 2.197 20 30 HEEDMN C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCCN1C(=O)CCNC(O)=C1N=CC=CC1=O ZINC000746191990 1078820447 /nfs/dbraw/zinc/82/04/47/1078820447.db2.gz UDFAQZWSJDBCCS-JSKCELRFSA-N 0 1 420.510 2.197 20 30 HEEDMN COc1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)cc(=O)[nH]1 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