smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[C@H](O)c1ccsc1)Nc1ccc2c(c1)OCO2 ZINC000217546071 201518204 /nfs/dbraw/zinc/51/82/04/201518204.db2.gz REHFSAFZMXTDGY-LBPRGKRZSA-N 0 0 320.370 2.722 50 70 DFIARN O=C(Cc1ccccc1Cl)NCCSC1CCOCC1 ZINC000217700689 201523053 /nfs/dbraw/zinc/52/30/53/201523053.db2.gz NZFFHWCKHSXYKX-UHFFFAOYSA-N 0 0 313.850 2.911 50 70 DFIARN COCC[C@H]1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCO1 ZINC000218195268 201532984 /nfs/dbraw/zinc/53/29/84/201532984.db2.gz VSDOSJGBZLVKOC-HNNXBMFYSA-N 0 0 323.820 2.636 50 70 DFIARN O=C(Cc1ccccc1Cl)N1CC(Oc2nccs2)C1 ZINC000218768003 201543853 /nfs/dbraw/zinc/54/38/53/201543853.db2.gz DSWUOLIWYSQQHQ-UHFFFAOYSA-N 0 0 308.790 2.629 50 70 DFIARN C[C@H](NC(=O)CCc1cccnc1)c1nncn1C1CCCC1 ZINC000218422765 201539396 /nfs/dbraw/zinc/53/93/96/201539396.db2.gz BBBIHHDQXBDOJH-ZDUSSCGKSA-N 0 0 313.405 2.598 50 70 DFIARN COC(=O)CS[C@H]1CCN(C(=O)c2cc3ccccc3o2)C1 ZINC000217553098 542877067 /nfs/dbraw/zinc/87/70/67/542877067.db2.gz RTWHBSRKVZCXCP-LBPRGKRZSA-N 0 0 319.382 2.554 50 70 DFIARN O=C(NC[C@@H](O)c1ccc2c(c1)CCO2)c1cc2ccccc2[nH]1 ZINC000217583629 542877259 /nfs/dbraw/zinc/87/72/59/542877259.db2.gz WOWLUXHPNXONMF-QGZVFWFLSA-N 0 0 322.364 2.566 50 70 DFIARN Cc1cc(C)n(C2CN(C(=O)CCCOc3ccccc3)C2)n1 ZINC000218194285 426565604 /nfs/dbraw/zinc/56/56/04/426565604.db2.gz DZEPQEIGMCAAEO-UHFFFAOYSA-N 0 0 313.401 2.742 50 70 DFIARN O=C(NCC[C@H](O)C1CCOCC1)Nc1cccc(Cl)c1 ZINC000217929064 426566369 /nfs/dbraw/zinc/56/63/69/426566369.db2.gz HERKBVWJVNKKKG-AWEZNQCLSA-N 0 0 312.797 2.639 50 70 DFIARN CSCc1ccc(C(=O)NCCc2noc(C3CCC3)n2)o1 ZINC000217512074 426564007 /nfs/dbraw/zinc/56/40/07/426564007.db2.gz LZVHRLOVKRQGHW-UHFFFAOYSA-N 0 0 321.402 2.766 50 70 DFIARN Cc1cccc([C@@H]2CCCN(C(=O)c3cc(C)nc(N)n3)C2)c1 ZINC000217881694 281252517 /nfs/dbraw/zinc/25/25/17/281252517.db2.gz XMLAWFKSBPYMEA-OAHLLOKOSA-N 0 0 310.401 2.695 50 70 DFIARN C[C@@]1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)C1 ZINC000160075993 295386246 /nfs/dbraw/zinc/38/62/46/295386246.db2.gz NUOGOBQDRPXCQU-QGZVFWFLSA-N 0 0 302.418 2.665 50 70 DFIARN CO[C@@H](C(=O)NCc1nc2c(cccc2C)[nH]1)c1ccccc1 ZINC000160508678 323215431 /nfs/dbraw/zinc/21/54/31/323215431.db2.gz PTDUHXWHCPYOQS-QGZVFWFLSA-N 0 0 309.369 2.875 50 70 DFIARN O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1 ZINC000217483382 201516816 /nfs/dbraw/zinc/51/68/16/201516816.db2.gz BABAUOKDTDMKSH-UHFFFAOYSA-N 0 0 322.455 2.933 50 70 DFIARN O=C1CN(Cc2ccccc2)C(=O)C1c1nc2ccccc2[nH]1 ZINC000217426200 201517727 /nfs/dbraw/zinc/51/77/27/201517727.db2.gz LEZUMMOUHPBZJR-UHFFFAOYSA-N 0 0 305.337 2.874 50 70 DFIARN Cn1cccc1[C@@H](O)CCNC(=O)CCSc1ccccc1 ZINC000217935314 201527592 /nfs/dbraw/zinc/52/75/92/201527592.db2.gz OBBMINXPSUTLQJ-INIZCTEOSA-N 0 0 318.442 2.747 50 70 DFIARN COC(=O)C[C@@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2 ZINC000218088043 201530939 /nfs/dbraw/zinc/53/09/39/201530939.db2.gz NNNRPBRVBHUJEP-LBPRGKRZSA-N 0 0 316.309 2.522 50 70 DFIARN Cc1cc(C)n(CCCC(=O)N(C)CC[C@@H]2CCCCO2)n1 ZINC000218607981 257274052 /nfs/dbraw/zinc/27/40/52/257274052.db2.gz FQSVRRVTJOZXIR-INIZCTEOSA-N 0 0 307.438 2.698 50 70 DFIARN O=C(NCC1CCOCC1)c1ccc(F)c(-n2cccc2)c1 ZINC000218602766 257274245 /nfs/dbraw/zinc/27/42/45/257274245.db2.gz ZREKUCOACPHUAB-UHFFFAOYSA-N 0 0 302.349 2.773 50 70 DFIARN O=C(c1cccc2c1OCCO2)N1CCC[C@@H]1c1ccccn1 ZINC000217828432 542878033 /nfs/dbraw/zinc/87/80/33/542878033.db2.gz UIFADPFAWOMMGX-OAHLLOKOSA-N 0 0 310.353 2.830 50 70 DFIARN O=C(c1ccc(F)cc1Cl)N1CCC[C@H](N2CCCC2=O)C1 ZINC000217692516 542878190 /nfs/dbraw/zinc/87/81/90/542878190.db2.gz UZWSUZCMPPASSJ-LBPRGKRZSA-N 0 0 324.783 2.706 50 70 DFIARN COc1cccc(C(=O)N[C@@H](C)C[C@H](O)c2ccccc2)c1O ZINC000160692335 425992265 /nfs/dbraw/zinc/99/22/65/425992265.db2.gz WWAOMGBZWUAQJH-WFASDCNBSA-N 0 0 315.369 2.643 50 70 DFIARN O=C(CC(F)(F)F)N[C@@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1 ZINC000218049349 426565139 /nfs/dbraw/zinc/56/51/39/426565139.db2.gz YDIJKSXAGLRHTG-GAFUQQFSSA-N 0 0 305.271 2.706 50 70 DFIARN Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cccc3ccccc32)o1 ZINC000217851198 426566269 /nfs/dbraw/zinc/56/62/69/426566269.db2.gz JMIIYZDXYUZWJB-HNNXBMFYSA-N 0 0 323.348 2.814 50 70 DFIARN COc1ccc([C@@H](NC(=O)CC2=CCCC2)[C@H]2C[C@H](O)C2)cn1 ZINC000218369917 426567700 /nfs/dbraw/zinc/56/77/00/426567700.db2.gz XXNXTKMWFUMIIB-RVKKMQEKSA-N 0 0 316.401 2.519 50 70 DFIARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cnn(C)c2)CC(=O)O3)C1=O ZINC000217837272 337383625 /nfs/dbraw/zinc/38/36/25/337383625.db2.gz ARNGJOUKRPMKHQ-GFCCVEGCSA-N 0 0 324.336 2.730 50 70 DFIARN O=C(CC(F)(F)F)N[C@H](c1ccc(F)cc1)[C@H]1C[C@@H](O)C1 ZINC000218049416 201529660 /nfs/dbraw/zinc/52/96/60/201529660.db2.gz YDIJKSXAGLRHTG-IRUJWGPZSA-N 0 0 305.271 2.706 50 70 DFIARN CO[C@@H]1CCOC[C@H]1NC(=O)c1ccccc1-c1ccccc1 ZINC000218112602 201531066 /nfs/dbraw/zinc/53/10/66/201531066.db2.gz VFVVPZFOGFFOBD-QZTJIDSGSA-N 0 0 311.381 2.887 50 70 DFIARN COc1ccccc1N1CC[C@H](Sc2ccncc2)C1=O ZINC000159872329 197370313 /nfs/dbraw/zinc/37/03/13/197370313.db2.gz YTEODHVXSQIKSE-HNNXBMFYSA-N 0 0 300.383 2.988 50 70 DFIARN Cc1cc2c(c(=O)o1)[C@H](c1ccc(-n3cccn3)cc1)CC(=O)O2 ZINC000217943704 292000975 /nfs/dbraw/zinc/00/09/75/292000975.db2.gz RUYICHRYOORGJA-AWEZNQCLSA-N 0 0 322.320 2.575 50 70 DFIARN O=C(NCCc1ccccc1)NCC[C@@H](O)c1ccsc1 ZINC000217545601 542877213 /nfs/dbraw/zinc/87/72/13/542877213.db2.gz KVAXPUZHIFVMTF-OAHLLOKOSA-N 0 0 304.415 2.714 50 70 DFIARN O=C(COCC(F)(F)C(F)F)N1CCC[C@@H]1c1ccccn1 ZINC000217710474 542878050 /nfs/dbraw/zinc/87/80/50/542878050.db2.gz RGXNTEZPFMSKDU-LLVKDONJSA-N 0 0 320.286 2.662 50 70 DFIARN COC[C@H]1CCN(C(=O)Cn2c3ccccc3nc2C(C)C)C1 ZINC000218164813 426565743 /nfs/dbraw/zinc/56/57/43/426565743.db2.gz QCNNAWCNUUQUKS-AWEZNQCLSA-N 0 0 315.417 2.655 50 70 DFIARN COC(=O)C[C@H](c1ccc(O)cc1)c1cc2c(cc1O)OCO2 ZINC000218087948 426566362 /nfs/dbraw/zinc/56/63/62/426566362.db2.gz NNNRPBRVBHUJEP-GFCCVEGCSA-N 0 0 316.309 2.522 50 70 DFIARN Cn1ccnc1[C@@H](NC(=O)Cc1ccccc1Cl)C1CC1 ZINC000218630387 426568122 /nfs/dbraw/zinc/56/81/22/426568122.db2.gz OPFOEVHAUFQWTN-HNNXBMFYSA-N 0 0 303.793 2.884 50 70 DFIARN Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NC(C)C)n1 ZINC000218352582 426568324 /nfs/dbraw/zinc/56/83/24/426568324.db2.gz QCSWBBCBAFIGRQ-INIZCTEOSA-N 0 0 312.417 2.641 50 70 DFIARN CC(=O)N1CC(Nc2cccc(-c3csc(C)n3)c2)=CC1=O ZINC000218513377 426568502 /nfs/dbraw/zinc/56/85/02/426568502.db2.gz CCQLIHJXLXHYIE-UHFFFAOYSA-N 0 0 313.382 2.803 50 70 DFIARN Cc1c[nH]c(C(=O)N2CCC[C@H](COc3ccccc3C)C2)n1 ZINC000217015986 426561525 /nfs/dbraw/zinc/56/15/25/426561525.db2.gz QEBFTYJMCXDTEU-HNNXBMFYSA-N 0 0 313.401 2.958 50 70 DFIARN COc1cc([N+](=O)[O-])cc(Cl)c1I ZINC000216842405 426561929 /nfs/dbraw/zinc/56/19/29/426561929.db2.gz YFQZMJAAEXBXAP-UHFFFAOYSA-N 0 0 313.478 2.861 50 70 DFIARN O=C(/C=C/c1cccs1)NCCn1ccnc1-c1ccccn1 ZINC000217857455 426564833 /nfs/dbraw/zinc/56/48/33/426564833.db2.gz DBLZWDHEIIZCOO-VOTSOKGWSA-N 0 0 324.409 2.836 50 70 DFIARN COc1cc2c(c(OC)c1OC)[C@@H](c1cccnc1)CC(=O)O2 ZINC000218123730 295031749 /nfs/dbraw/zinc/03/17/49/295031749.db2.gz FHMFBOZVHOZVBH-LLVKDONJSA-N 0 0 315.325 2.548 50 70 DFIARN Cc1cc(C[C@H](C)NC(=O)Nc2cnn(-c3ccccc3)c2)[nH]n1 ZINC000160814908 323215701 /nfs/dbraw/zinc/21/57/01/323215701.db2.gz JIBMKHLQQAYIQD-LBPRGKRZSA-N 0 0 324.388 2.657 50 70 DFIARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cnn(C)c2)CC(=O)O3)C1=O ZINC000217837202 337383658 /nfs/dbraw/zinc/38/36/58/337383658.db2.gz ARNGJOUKRPMKHQ-LBPRGKRZSA-N 0 0 324.336 2.730 50 70 DFIARN O=C(NCc1cccs1)Nc1cnn(CC2CCOCC2)c1 ZINC000218236352 398345829 /nfs/dbraw/zinc/34/58/29/398345829.db2.gz ITIFVMOJIPRJLY-UHFFFAOYSA-N 0 0 320.418 2.693 50 70 DFIARN O=C(NCCOc1ccccc1)NCC[C@H](O)c1ccsc1 ZINC000217546470 201519008 /nfs/dbraw/zinc/51/90/08/201519008.db2.gz GZGNVFVWHTWRIO-HNNXBMFYSA-N 0 0 320.414 2.550 50 70 DFIARN COc1ccc(CCC(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc1 ZINC000217666784 201521758 /nfs/dbraw/zinc/52/17/58/201521758.db2.gz LLNHBTASHMUYCS-UHFFFAOYSA-N 0 0 323.352 2.503 50 70 DFIARN Cc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)cc(=O)[nH]1 ZINC000217889490 201527489 /nfs/dbraw/zinc/52/74/89/201527489.db2.gz ABMNXVBPHNLMDW-UHFFFAOYSA-N 0 0 323.352 2.611 50 70 DFIARN O=C(N[C@H](c1cnc2ccccc2c1)C1CC(O)C1)C1CCC1 ZINC000218491028 201538367 /nfs/dbraw/zinc/53/83/67/201538367.db2.gz VFJRJMYQYNMIHJ-PVARCSIZSA-N 0 0 310.397 2.963 50 70 DFIARN COc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCCO2)c(OC)c1 ZINC000160229326 197394179 /nfs/dbraw/zinc/39/41/79/197394179.db2.gz LDBXMBATVYZVNZ-HZPDHXFCSA-N 0 0 319.401 2.936 50 70 DFIARN COc1cccc(C(=O)N(C)[C@@H]2CCOC(C)(C)C2)c1OC ZINC000218599223 257274147 /nfs/dbraw/zinc/27/41/47/257274147.db2.gz MNKSUNVPPJJGNW-GFCCVEGCSA-N 0 0 307.390 2.733 50 70 DFIARN O=C(Cl)c1ccc(Br)c(S(=O)(=O)Cl)c1 ZINC000145277496 542660337 /nfs/dbraw/zinc/66/03/37/542660337.db2.gz WQKQWGSKROEWIT-UHFFFAOYSA-N 0 0 317.975 2.756 50 70 DFIARN O=C(NCc1cc2cc(F)ccc2[nH]1)[C@H](O)C1CCCCC1 ZINC000217181801 542876690 /nfs/dbraw/zinc/87/66/90/542876690.db2.gz LDMFUKUCUWBMNW-MRXNPFEDSA-N 0 0 304.365 2.864 50 70 DFIARN Cn1cccc1[C@H](O)CCNC(=O)Nc1ccccc1Cl ZINC000217950475 426566016 /nfs/dbraw/zinc/56/60/16/426566016.db2.gz IGURFBJRLYGKFR-CQSZACIVSA-N 0 0 307.781 2.924 50 70 DFIARN COc1ccc(F)cc1C(=O)NCc1cncn1CC(C)C ZINC000218220922 426566389 /nfs/dbraw/zinc/56/63/89/426566389.db2.gz MUSQORFZMXAQCK-UHFFFAOYSA-N 0 0 305.353 2.617 50 70 DFIARN CCC[C@H](NC(=O)Cc1ccc(N(C)C)cc1)c1nccn1C ZINC000218272998 426567940 /nfs/dbraw/zinc/56/79/40/426567940.db2.gz CJCLNTKUEUOBJB-INIZCTEOSA-N 0 0 314.433 2.686 50 70 DFIARN Cc1ccc(C)c(CC(=O)N[C@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1 ZINC000218339811 426568766 /nfs/dbraw/zinc/56/87/66/426568766.db2.gz BISMYFWPFRCZSM-QKLQHJQFSA-N 0 0 324.424 2.869 50 70 DFIARN CSCc1ccc(C(=O)N2CCC[C@H](c3nnc(C)[nH]3)C2)o1 ZINC000217430323 426563760 /nfs/dbraw/zinc/56/37/60/426563760.db2.gz VQQWGYDBCFXMDP-NSHDSACASA-N 0 0 320.418 2.589 50 70 DFIARN C[C@@H](c1ccon1)N(C)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000217984392 426564942 /nfs/dbraw/zinc/56/49/42/426564942.db2.gz QWKLVUYRPNVLJE-ZDUSSCGKSA-N 0 0 312.369 2.630 50 70 DFIARN Cn1cccc1[C@@H](O)CCNC(=O)Nc1ccccc1Cl ZINC000217950545 426564955 /nfs/dbraw/zinc/56/49/55/426564955.db2.gz IGURFBJRLYGKFR-AWEZNQCLSA-N 0 0 307.781 2.924 50 70 DFIARN Cc1ccccc1[C@@H]1CCCN(C(=O)c2[nH]nc(N)c2Cl)C1 ZINC000217093122 278956100 /nfs/dbraw/zinc/95/61/00/278956100.db2.gz AQKIIMDEVYJLNF-LLVKDONJSA-N 0 0 318.808 2.974 50 70 DFIARN COc1cc2c(c(OC)c1OC)[C@H](c1cccnc1)CC(=O)O2 ZINC000218123655 295031796 /nfs/dbraw/zinc/03/17/96/295031796.db2.gz FHMFBOZVHOZVBH-NSHDSACASA-N 0 0 315.325 2.548 50 70 DFIARN Cn1nc(CN(C(=O)c2cccnc2)C2CCCC2)c2c1CCC2 ZINC000217910802 303043765 /nfs/dbraw/zinc/04/37/65/303043765.db2.gz QQUJMKBNXUEMSG-UHFFFAOYSA-N 0 0 324.428 2.889 50 70 DFIARN Cc1n[nH]c(C)c1NC(=O)CN1CCC[C@H]1c1cccc(C)n1 ZINC000160320867 526499707 /nfs/dbraw/zinc/49/97/07/526499707.db2.gz SUMBDXKJYFIGBV-HNNXBMFYSA-N 0 0 313.405 2.506 50 70 DFIARN COc1ccc(C)cc1[C@H](C)OC(=O)c1ccc2nncn2c1 ZINC000160172213 398969268 /nfs/dbraw/zinc/96/92/68/398969268.db2.gz MBVFHXWHHOIJLX-LBPRGKRZSA-N 0 0 311.341 2.964 50 70 DFIARN CCN(Cc1cnn(C(C)C)c1)C(=O)[C@H](O)c1ccc(F)cc1 ZINC000218260248 201535542 /nfs/dbraw/zinc/53/55/42/201535542.db2.gz NQKWAYYZGHDHPF-MRXNPFEDSA-N 0 0 319.380 2.685 50 70 DFIARN CCn1ncnc1[C@H](C)NC(=O)CCCc1ccc(OC)cc1 ZINC000218651142 201542270 /nfs/dbraw/zinc/54/22/70/201542270.db2.gz MFMGNTHCPCGKCU-ZDUSSCGKSA-N 0 0 316.405 2.507 50 70 DFIARN O=C(c1ccc(Cl)s1)N1CCC[C@@]2(CNC(=O)O2)CC1 ZINC000217197177 542876364 /nfs/dbraw/zinc/87/63/64/542876364.db2.gz HQZHHVGCHWKIHG-ZDUSSCGKSA-N 0 0 314.794 2.506 50 70 DFIARN O=C(NCCSC1CCOCC1)c1ccc2ccccc2n1 ZINC000217707234 542878024 /nfs/dbraw/zinc/87/80/24/542878024.db2.gz LTUDQYMHPRHOLD-UHFFFAOYSA-N 0 0 316.426 2.877 50 70 DFIARN COC(=O)c1nc([C@@H](C)NC(=O)OCc2ccccc2)oc1C ZINC000218745819 542879018 /nfs/dbraw/zinc/87/90/18/542879018.db2.gz MCLSIRVYRZFQHW-SNVBAGLBSA-N 0 0 318.329 2.757 50 70 DFIARN CC(C)(C)c1nc(CCNC(=O)Cc2cccnc2)cs1 ZINC000160616844 425989901 /nfs/dbraw/zinc/98/99/01/425989901.db2.gz NVMSYRZACQIYCM-UHFFFAOYSA-N 0 0 303.431 2.737 50 70 DFIARN C[C@@H]1CSc2ccccc2N(C(=O)Cc2cnn(C)c2)C1 ZINC000159621328 425964255 /nfs/dbraw/zinc/96/42/55/425964255.db2.gz VZCFJURWWZLGFY-LBPRGKRZSA-N 0 0 301.415 2.738 50 70 DFIARN O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1 ZINC000217962122 426565362 /nfs/dbraw/zinc/56/53/62/426565362.db2.gz USEFEKIFGMLTIB-UHFFFAOYSA-N 0 0 323.324 2.554 50 70 DFIARN Cc1ccccc1C(=O)NCCn1ccnc1-c1cccnc1 ZINC000217866239 426566240 /nfs/dbraw/zinc/56/62/40/426566240.db2.gz AMEBFHRLHDERMN-UHFFFAOYSA-N 0 0 306.369 2.684 50 70 DFIARN O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccc1 ZINC000218256529 426567491 /nfs/dbraw/zinc/56/74/91/426567491.db2.gz WWAIMUAKRVEPEQ-UHFFFAOYSA-N 0 0 312.413 2.743 50 70 DFIARN CCCn1c(C)nnc1CN(C[C@H]1CCCO1)C1CCCC1 ZINC000159679466 295380396 /nfs/dbraw/zinc/38/03/96/295380396.db2.gz SXVKKDCNRVDRQX-MRXNPFEDSA-N 0 0 306.454 2.920 50 70 DFIARN COC(=O)[C@H](CC(C)C)NC(=O)Cn1ccc2c1cccc2C ZINC000218238350 201535816 /nfs/dbraw/zinc/53/58/16/201535816.db2.gz QLNIAVXIXRJTDQ-HNNXBMFYSA-N 0 0 316.401 2.654 50 70 DFIARN CCC1=NO[C@H](C(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)C1 ZINC000218327362 201537186 /nfs/dbraw/zinc/53/71/86/201537186.db2.gz NLHSOBUJOTYPCD-INIZCTEOSA-N 0 0 312.373 2.590 50 70 DFIARN O=C(c1ccc(Cl)s1)N1CCC[C@]2(CNC(=O)O2)CC1 ZINC000217197184 542876477 /nfs/dbraw/zinc/87/64/77/542876477.db2.gz HQZHHVGCHWKIHG-CYBMUJFWSA-N 0 0 314.794 2.506 50 70 DFIARN CN(C)[C@@H](C(=O)NCCCc1cccnc1)c1ccc(F)cc1 ZINC000218708913 542879120 /nfs/dbraw/zinc/87/91/20/542879120.db2.gz KYUQMBLQZOOBOZ-QGZVFWFLSA-N 0 0 315.392 2.572 50 70 DFIARN Cc1ccc(C(=O)N[C@H](C)[C@H](C)CO)cc1Br ZINC000160403936 425981494 /nfs/dbraw/zinc/98/14/94/425981494.db2.gz PWULXNJPQCMQJX-NXEZZACHSA-N 0 0 300.196 2.504 50 70 DFIARN COc1cccc(C(=O)N[C@H](C)C[C@H](O)c2ccccc2)c1O ZINC000160692480 425992530 /nfs/dbraw/zinc/99/25/30/425992530.db2.gz WWAOMGBZWUAQJH-DOMZBBRYSA-N 0 0 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N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[C@@H](O)C2)CC1 ZINC000218156421 333392590 /nfs/dbraw/zinc/39/25/90/333392590.db2.gz QWEVSHRHEGWBPU-DOTOQJQBSA-N 0 0 312.413 2.621 50 70 DFIARN Cc1cccc([C@H]2CCCN(C(=O)c3cc(C)nc(N)n3)C2)c1 ZINC000217881777 201525757 /nfs/dbraw/zinc/52/57/57/201525757.db2.gz XMLAWFKSBPYMEA-HNNXBMFYSA-N 0 0 310.401 2.695 50 70 DFIARN COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCCO2)c(OC)c1 ZINC000160229063 197393986 /nfs/dbraw/zinc/39/39/86/197393986.db2.gz LDBXMBATVYZVNZ-CVEARBPZSA-N 0 0 319.401 2.936 50 70 DFIARN Cc1nccn1-c1ccc(CNC(=O)c2ccccc2C#N)cc1 ZINC000218577781 257273841 /nfs/dbraw/zinc/27/38/41/257273841.db2.gz INMNXJWGGVSRBP-UHFFFAOYSA-N 0 0 316.364 2.982 50 70 DFIARN COc1ccc(C(=O)NC[C@@](C)(O)c2cccs2)cc1F ZINC000217581116 542877571 /nfs/dbraw/zinc/87/75/71/542877571.db2.gz XDYDEDBPDMUIBA-OAHLLOKOSA-N 0 0 309.362 2.533 50 70 DFIARN O=C(c1ccoc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217664407 542877983 /nfs/dbraw/zinc/87/79/83/542877983.db2.gz XKXISLHHWNZBFB-HNNXBMFYSA-N 0 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COc1cc2c(c(OC)c1OC)[C@H](c1ccncc1)CC(=O)O2 ZINC000218110498 295031607 /nfs/dbraw/zinc/03/16/07/295031607.db2.gz BYHDLLYIIKZZFL-NSHDSACASA-N 0 0 315.325 2.548 50 70 DFIARN C[C@]1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)C1 ZINC000160075875 295386244 /nfs/dbraw/zinc/38/62/44/295386244.db2.gz NUOGOBQDRPXCQU-KRWDZBQOSA-N 0 0 302.418 2.665 50 70 DFIARN Cn1nccc1CCNC(=O)C[C@H](c1ccco1)c1ccccc1 ZINC000217118499 563713106 /nfs/dbraw/zinc/71/31/06/563713106.db2.gz IOLKPWPUCSZOOQ-KRWDZBQOSA-N 0 0 323.396 2.894 50 70 DFIARN C[Si](C)(c1ccccc1)[SiH](c1ccccc1)c1ccccc1 ZINC000169818253 563849561 /nfs/dbraw/zinc/84/95/61/563849561.db2.gz NMJMALRFPRSEBH-UHFFFAOYSA-N 0 0 318.568 2.722 50 70 DFIARN O=C(Cc1ccsc1)Nc1cnn(CC2CCOCC2)c1 ZINC000218232187 398346202 /nfs/dbraw/zinc/34/62/02/398346202.db2.gz WVEGUQMTVCDKOU-UHFFFAOYSA-N 0 0 305.403 2.552 50 70 DFIARN COc1cccc(-c2nc(Cn3cnc(C#N)c3C#N)cs2)c1 ZINC000159625186 186131491 /nfs/dbraw/zinc/13/14/91/186131491.db2.gz ZVWZMSRETCQANQ-UHFFFAOYSA-N 0 0 321.365 2.807 50 70 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COc1cccc([C@@H](C)[N@H+](C)Cc2cccc(C(=O)[O-])n2)c1 ZINC000218448058 426568426 /nfs/dbraw/zinc/56/84/26/426568426.db2.gz PQBJGYOJMVOEIN-GFCCVEGCSA-N 0 0 300.358 2.981 50 70 DFIARN Cc1cc(C)c(CNC(=O)Cc2ccc(O)c(Cl)c2)cn1 ZINC000218535133 333393853 /nfs/dbraw/zinc/39/38/53/333393853.db2.gz ASIZHRJHIVRUNP-UHFFFAOYSA-N 0 0 304.777 2.916 50 70 DFIARN O=C(CCCc1ccc(Cl)cc1)N1C[C@H]2CC[C@@H](C1)[C@H]2O ZINC000216997431 201506721 /nfs/dbraw/zinc/50/67/21/201506721.db2.gz GYTOPRBKEORBKO-HALDLXJZSA-N 0 0 307.821 2.892 50 70 DFIARN N#Cc1cccc(C(=O)NCCn2ccc(-c3ccsc3)n2)c1 ZINC000217887630 201528106 /nfs/dbraw/zinc/52/81/06/201528106.db2.gz WXIDOFHIEZOWJE-UHFFFAOYSA-N 0 0 322.393 2.913 50 70 DFIARN O=C(Nc1ccc(NC[C@@H]2CCCO2)c(F)c1)[C@H]1CCCCO1 ZINC000159423891 197352302 /nfs/dbraw/zinc/35/23/02/197352302.db2.gz WNJSYKFYSZYZAO-XJKSGUPXSA-N 0 0 322.380 2.924 50 70 DFIARN CNc1ccnc(N[C@@H](c2ccc(F)cc2F)[C@H]2C[C@H](O)C2)n1 ZINC000218702717 542878626 /nfs/dbraw/zinc/87/86/26/542878626.db2.gz 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/nfs/dbraw/zinc/56/78/70/426567870.db2.gz QTRAELXZUSPOCV-CABCVRRESA-N 0 0 309.431 2.624 50 70 DFIARN Cc1ccc(C)c(CC(=O)N[C@@H](c2ccccn2)[C@H]2C[C@H](O)C2)c1 ZINC000218339736 426568201 /nfs/dbraw/zinc/56/82/01/426568201.db2.gz BISMYFWPFRCZSM-FUHIMQAGSA-N 0 0 324.424 2.869 50 70 DFIARN Cc1ccc2[nH]c(CCC(=O)NC[C@@H]3CCCCO3)nc2c1C ZINC000216943449 426560903 /nfs/dbraw/zinc/56/09/03/426560903.db2.gz FTKKYZTZMLWXQH-AWEZNQCLSA-N 0 0 315.417 2.798 50 70 DFIARN CSCc1ccc(C(=O)N2CCC[C@@H](c3nnc(C)[nH]3)C2)o1 ZINC000217430239 426563886 /nfs/dbraw/zinc/56/38/86/426563886.db2.gz VQQWGYDBCFXMDP-LLVKDONJSA-N 0 0 320.418 2.589 50 70 DFIARN CCc1nc(C)c(C(=O)N[C@@H]2[C@@H](C3CCCC3)[C@H]3OCC[C@@H]23)o1 ZINC000218052971 426564685 /nfs/dbraw/zinc/56/46/85/426564685.db2.gz CNEKOAXBCLSZFW-GUSZCTEKSA-N 0 0 318.417 2.869 50 70 DFIARN CC(C)c1nccc(C(=O)NCc2nc3cc(F)ccc3[nH]2)n1 ZINC000218153033 426564884 /nfs/dbraw/zinc/56/48/84/426564884.db2.gz ZPPUXHWKGHPOGC-UHFFFAOYSA-N 0 0 313.336 2.545 50 70 DFIARN COc1ccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)cc1O ZINC000217644156 277927592 /nfs/dbraw/zinc/92/75/92/277927592.db2.gz TYBRCUXAHYRDGP-JTQLQIEISA-N 0 0 314.293 2.571 50 70 DFIARN O=C(Nc1ccc(-n2cnc3ccccc32)nc1)[C@H]1CCCCO1 ZINC000160906343 398972621 /nfs/dbraw/zinc/97/26/21/398972621.db2.gz MJYAOUSFWNVRKU-MRXNPFEDSA-N 0 0 322.368 2.928 50 70 DFIARN O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1ccc[nH]c1=S ZINC000160963465 398974350 /nfs/dbraw/zinc/97/43/50/398974350.db2.gz ZVVVPYYKPIZEGK-GFCCVEGCSA-N 0 0 306.431 2.982 50 70 DFIARN O=C(N[C@H]1CCOC2(CCCCC2)C1)c1ccc[nH]c1=S ZINC000160963546 398974592 /nfs/dbraw/zinc/97/45/92/398974592.db2.gz ZVVVPYYKPIZEGK-LBPRGKRZSA-N 0 0 306.431 2.982 50 70 DFIARN C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)c1nnc(N)s1 ZINC000218076186 201531424 /nfs/dbraw/zinc/53/14/24/201531424.db2.gz ALGUEVUCQQBFOD-ZCFIWIBFSA-N 0 0 316.308 2.630 50 70 DFIARN CC[C@@H](NC(=O)CCc1ccc(C)c(OC)c1)C1CC(O)C1 ZINC000218763333 201544368 /nfs/dbraw/zinc/54/43/68/201544368.db2.gz NXIWJGPGDBNKKQ-UYSNPLJNSA-N 0 0 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COCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21 ZINC000218053947 426565076 /nfs/dbraw/zinc/56/50/76/426565076.db2.gz QZEIISNTCHDJHW-KRWDZBQOSA-N 0 0 322.364 2.838 50 70 DFIARN O=C(CSc1ccccn1)NCc1ccc2c(c1)CCCO2 ZINC000218100447 426565082 /nfs/dbraw/zinc/56/50/82/426565082.db2.gz BOWYPANHRBDPID-UHFFFAOYSA-N 0 0 314.410 2.815 50 70 DFIARN Cc1cccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1 ZINC000218079862 426565593 /nfs/dbraw/zinc/56/55/93/426565593.db2.gz XNXFBRNEEWDOIW-UHFFFAOYSA-N 0 0 313.376 2.928 50 70 DFIARN O=C(NCC1CCOCC1)c1cc(-n2cccc2)ccc1F ZINC000218489681 426567584 /nfs/dbraw/zinc/56/75/84/426567584.db2.gz COXNXAHUHFJFCU-UHFFFAOYSA-N 0 0 302.349 2.773 50 70 DFIARN CC[C@H](NC(=O)c1ccc(OC(F)F)cc1)c1nc(C)no1 ZINC000218238875 426568549 /nfs/dbraw/zinc/56/85/49/426568549.db2.gz UKTJXLNJOYLFCZ-NSHDSACASA-N 0 0 311.288 2.861 50 70 DFIARN O=C(c1ccc(=O)[nH]c1)N1CCCC[C@H](c2ccc(F)cc2)C1 ZINC000217491292 426563628 /nfs/dbraw/zinc/56/36/28/426563628.db2.gz IUMRZYYOTREWBY-HNNXBMFYSA-N 0 0 314.360 2.924 50 70 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307.371 2.592 50 70 DFIARN Clc1ncn(Cc2nn3c(nnc3C3CC3)s2)c1Cl ZINC000218243201 426568243 /nfs/dbraw/zinc/56/82/43/426568243.db2.gz WNYAPWCCQAVBSV-UHFFFAOYSA-N 0 0 315.189 2.615 50 70 DFIARN COC[C@@H]1[C@H](Nc2nc(C)cc(C3CCC3)n2)[C@@H]2CCO[C@H]12 ZINC000218278817 426568539 /nfs/dbraw/zinc/56/85/39/426568539.db2.gz YZFHDWCYXNBITD-XNISGKROSA-N 0 0 303.406 2.514 50 70 DFIARN CC[C@H](NC(=O)CCc1ccc(C)c(OC)c1)C1CC(O)C1 ZINC000218763376 426570378 /nfs/dbraw/zinc/57/03/78/426570378.db2.gz NXIWJGPGDBNKKQ-GPANFISMSA-N 0 0 305.418 2.602 50 70 DFIARN Cc1c[nH]c(C(=O)N2CCC[C@@H](COc3ccccc3C)C2)n1 ZINC000217015941 426561943 /nfs/dbraw/zinc/56/19/43/426561943.db2.gz QEBFTYJMCXDTEU-OAHLLOKOSA-N 0 0 313.401 2.958 50 70 DFIARN CN(CCC1CCOCC1)C(=O)[C@@H](O)c1ccccc1Cl ZINC000216915752 426562582 /nfs/dbraw/zinc/56/25/82/426562582.db2.gz JZHQPVFMNQNQKN-HNNXBMFYSA-N 0 0 311.809 2.649 50 70 DFIARN COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)C2=O)cc1 ZINC000217426669 426563826 /nfs/dbraw/zinc/56/38/26/426563826.db2.gz 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/nfs/dbraw/zinc/53/61/62/201536162.db2.gz NQKWAYYZGHDHPF-INIZCTEOSA-N 0 0 319.380 2.685 50 70 DFIARN Cc1ccc(C(=O)N[C@H](C)[C@@H](C)CO)cc1Br ZINC000160403688 197407084 /nfs/dbraw/zinc/40/70/84/197407084.db2.gz PWULXNJPQCMQJX-VHSXEESVSA-N 0 0 300.196 2.504 50 70 DFIARN Cc1csc(CCCNC(=O)Nc2ccnn2CC2CC2)n1 ZINC000160396765 197406742 /nfs/dbraw/zinc/40/67/42/197406742.db2.gz IXIWHZFQZJSGEV-UHFFFAOYSA-N 0 0 319.434 2.812 50 70 DFIARN O=C(Nc1ccc(NC[C@H]2CCCO2)c(F)c1)[C@@H]1CCCCO1 ZINC000159424041 197352695 /nfs/dbraw/zinc/35/26/95/197352695.db2.gz WNJSYKFYSZYZAO-CJNGLKHVSA-N 0 0 322.380 2.924 50 70 DFIARN Cc1nc2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc2[nH]1 ZINC000218571443 257274225 /nfs/dbraw/zinc/27/42/25/257274225.db2.gz YEFDQLUJSJOGOH-INIZCTEOSA-N 0 0 309.325 2.650 50 70 DFIARN O=C([C@H]1CC[C@@H](O)CC1)N1CCCC[C@@H]1CCc1ccccn1 ZINC000217197576 542876397 /nfs/dbraw/zinc/87/63/97/542876397.db2.gz XDHZVAVVJNSOES-KBAYOESNSA-N 0 0 316.445 2.946 50 70 DFIARN CC1(C)C[C@]1(C(=O)N1CCc2n[nH]cc2C1)c1cccs1 ZINC000217195098 542876650 /nfs/dbraw/zinc/87/66/50/542876650.db2.gz UJMHVKVPSVGXNP-MRXNPFEDSA-N 0 0 301.415 2.724 50 70 DFIARN CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)CCC(=O)c1ccc(F)cc1)C2 ZINC000217810461 542877961 /nfs/dbraw/zinc/87/79/61/542877961.db2.gz CGFGHZZLTTXXSX-UOIKSKOESA-N 0 0 319.376 2.672 50 70 DFIARN CCOc1ccc(C[N@H+]2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c(OCC)c1C ZINC000217676103 542878042 /nfs/dbraw/zinc/87/80/42/542878042.db2.gz BFLRSQQTRSCYCP-FOLVSLTJSA-N 0 0 319.401 2.555 50 70 DFIARN CCCn1cc(CNC(=O)C2(c3ccc(OC)cc3)CC2)cn1 ZINC000218700259 542879099 /nfs/dbraw/zinc/87/90/99/542879099.db2.gz UPZBOVBTNMHUQZ-UHFFFAOYSA-N 0 0 313.401 2.650 50 70 DFIARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2C1CCCCC1 ZINC000218125725 285960434 /nfs/dbraw/zinc/96/04/34/285960434.db2.gz IUGGBKNRYZFESN-NSHDSACASA-N 0 0 319.357 2.525 50 70 DFIARN Cc1csc(CCNC(=O)c2nc(Cl)sc2C)n1 ZINC000218261426 426568807 /nfs/dbraw/zinc/56/88/07/426568807.db2.gz UQGOGNDYTIEFCR-UHFFFAOYSA-N 0 0 301.824 2.842 50 70 DFIARN CCCc1cc(CN(C)C(=O)[C@H](O)c2ccc(Cl)cc2)[nH]n1 ZINC000216928613 426562285 /nfs/dbraw/zinc/56/22/85/426562285.db2.gz CHPJABQGCZWYDF-OAHLLOKOSA-N 0 0 321.808 2.708 50 70 DFIARN COc1cc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)ccc1O ZINC000217750574 277388293 /nfs/dbraw/zinc/38/82/93/277388293.db2.gz CRDVGZAQEDQODV-JTQLQIEISA-N 0 0 314.293 2.571 50 70 DFIARN CCN(Cc1ccccn1)[C@@H](C)C(=O)N1CCc2ccccc21 ZINC000161119425 279241125 /nfs/dbraw/zinc/24/11/25/279241125.db2.gz PTUUYSFCRBTTTK-HNNXBMFYSA-N 0 0 309.413 2.881 50 70 DFIARN CC1(C)C[C@@]1(C(=O)N[C@H]1CC[C@H](O)CC1)c1ccc(F)cc1 ZINC000217707307 281332962 /nfs/dbraw/zinc/33/29/62/281332962.db2.gz GYEWRGNKYYENHW-DAYGRLMNSA-N 0 0 305.393 2.913 50 70 DFIARN COc1cccc(Cl)c1CC(=O)Nc1ccnc2ccnn21 ZINC000159433749 323215294 /nfs/dbraw/zinc/21/52/94/323215294.db2.gz WCJTWPFDJZZOHS-UHFFFAOYSA-N 0 0 316.748 2.573 50 70 DFIARN