smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1c(I)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000000655881 551513942 /nfs/dbraw/zinc/51/39/42/551513942.db2.gz HWLMZFAAHAPORL-UHFFFAOYSA-N 0 0 518.329 1.840 50 10 KDCARN CCOC(=O)COc1c(I)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC ZINC000000658812 551514566 /nfs/dbraw/zinc/51/45/66/551514566.db2.gz USOPJMJGCWRADI-IZZDOVSWSA-N 0 0 518.329 1.888 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002194050 551791562 /nfs/dbraw/zinc/79/15/62/551791562.db2.gz QPCFMGYAJWNYAQ-MKRLJBPISA-N 0 0 501.590 1.172 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002196013 551791902 /nfs/dbraw/zinc/79/19/02/551791902.db2.gz UWHVRJKMUQKKQF-KGTJKXQDSA-N 0 0 529.644 1.728 50 10 KDCARN COc1cc(N2CN=c3s/c(=C4\C(=O)Nc5ccc(Br)cc54)c(=O)n3C2)cc(OC)c1OC ZINC000002252490 551801746 /nfs/dbraw/zinc/80/17/46/551801746.db2.gz KYOPVZPFKMUITB-ZPHPHTNESA-N 0 0 531.388 1.904 50 10 KDCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000002280304 551806066 /nfs/dbraw/zinc/80/60/66/551806066.db2.gz VDWQIWDCFBPANK-QDFKPCHESA-N 0 0 515.617 1.562 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002311605 552090919 /nfs/dbraw/zinc/09/09/19/552090919.db2.gz QIWGBYZDJBGXNI-FNTDYBJHSA-N 0 0 529.644 1.728 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000002321938 552094402 /nfs/dbraw/zinc/09/44/02/552094402.db2.gz WCWVQRAZJHFABI-CNYBTUBUSA-N 0 0 515.617 1.482 50 10 KDCARN COc1cc(/C=c2\sc3n(c2=O)CN(c2cc(OC)c(OC)c(OC)c2)CN=3)cc(OC)c1OC ZINC000002327922 552095700 /nfs/dbraw/zinc/09/57/00/552095700.db2.gz LTCAIBNNDUXZIO-UKWGHVSLSA-N 0 0 501.561 1.845 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000002335998 552097043 /nfs/dbraw/zinc/09/70/43/552097043.db2.gz NIEVXUREFZYKBX-ADVGAGMGSA-N 0 0 501.590 1.174 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002341712 552098093 /nfs/dbraw/zinc/09/80/93/552098093.db2.gz SJMMWQVCOCQNFQ-CCAPLTMGSA-N 0 0 515.617 1.480 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000002342152 552098339 /nfs/dbraw/zinc/09/83/39/552098339.db2.gz MYVKDSRMZNBMEY-XFNCEPBJSA-N 0 0 501.590 1.174 50 10 KDCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000002343531 552098509 /nfs/dbraw/zinc/09/85/09/552098509.db2.gz JEHHSWSTHAHSBK-MKRLJBPISA-N 0 0 501.590 1.092 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000002357233 552101266 /nfs/dbraw/zinc/10/12/66/552101266.db2.gz AMZFJNMGTHMAMT-DFSFMLJYSA-N 0 0 515.617 1.482 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000002366061 552103783 /nfs/dbraw/zinc/10/37/83/552103783.db2.gz KCASCMXFFWHWDL-AVIKPIRVSA-N 0 0 515.617 1.480 50 10 KDCARN COCCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000002367149 552104356 /nfs/dbraw/zinc/10/43/56/552104356.db2.gz QVFDSHPQXCYHBV-LGMDPLHJSA-N 0 0 501.634 1.942 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000002371403 552105380 /nfs/dbraw/zinc/10/53/80/552105380.db2.gz DCBKEEWQLYXXEU-HEUOVEHFSA-N 0 0 515.617 1.482 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000002520537 552127085 /nfs/dbraw/zinc/12/70/85/552127085.db2.gz AMZFJNMGTHMAMT-CNYBTUBUSA-N 0 0 515.617 1.482 50 10 KDCARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000002712456 552160970 /nfs/dbraw/zinc/16/09/70/552160970.db2.gz MPZNFFZLHRTTOQ-HEUOVEHFSA-N 0 0 515.617 1.420 50 10 KDCARN Cn1c(N)c(C(=O)COC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)c(=O)n(C)c1=O ZINC000003233113 552316076 /nfs/dbraw/zinc/31/60/76/552316076.db2.gz KKDPXTFPIWRMJH-RKQKHZQPSA-N 0 0 514.585 1.240 50 10 KDCARN Cc1cc(C(=O)COC(=O)c2nc3nccc(C)n3n2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003347711 552365605 /nfs/dbraw/zinc/36/56/05/552365605.db2.gz LBTMGSOFMASOSA-UHFFFAOYSA-N 0 0 538.586 1.901 50 10 KDCARN COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCN(c6ncccn6)CC5)c4c3=O)CC2)cc1 ZINC000004787466 552482404 /nfs/dbraw/zinc/48/24/04/552482404.db2.gz DLTDASQBWBZCCK-UHFFFAOYSA-N 0 0 624.749 1.425 50 10 KDCARN CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008398622 552999462 /nfs/dbraw/zinc/99/94/62/552999462.db2.gz AMQDJPMOQFQPQJ-LVFHYVBGSA-N 0 0 595.604 1.700 50 10 KDCARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000008438377 553034282 /nfs/dbraw/zinc/03/42/82/553034282.db2.gz GKYYYAMRLNMLQP-NTEUORMPSA-N 0 0 504.527 1.672 50 10 KDCARN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(OC)cc3)CC1)C(=O)CO2 ZINC000008583503 553079830 /nfs/dbraw/zinc/07/98/30/553079830.db2.gz ZPRCIBCHLLZOAZ-UHFFFAOYSA-N 0 0 516.620 1.800 50 10 KDCARN COc1ccc(N2CCN(C(=O)c3cn(C)c4ccc(S(=O)(=O)N5CCOCC5)cc4c3=O)CC2)cc1 ZINC000008596610 553090979 /nfs/dbraw/zinc/09/09/79/553090979.db2.gz BSNCQSCXBRYCMH-UHFFFAOYSA-N 0 0 526.615 1.530 50 10 KDCARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)cc1 ZINC000008603680 553096883 /nfs/dbraw/zinc/09/68/83/553096883.db2.gz ZGKYEPUZUWZTQT-SFHVURJKSA-N 0 0 514.604 1.890 50 10 KDCARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc5c(c4)oc(=O)n5C)C3)CC2)cc1 ZINC000008603681 553096782 /nfs/dbraw/zinc/09/67/82/553096782.db2.gz ZGKYEPUZUWZTQT-GOSISDBHSA-N 0 0 514.604 1.890 50 10 KDCARN COCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000008737876 553130353 /nfs/dbraw/zinc/13/03/53/553130353.db2.gz RYCYHZBFZUSVSI-SDXDJHTJSA-N 0 0 503.650 1.985 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000008767831 553139934 /nfs/dbraw/zinc/13/99/34/553139934.db2.gz ABWXKVUICKHTGT-HEUOVEHFSA-N 0 0 515.617 1.482 50 10 KDCARN COCCNC(=O)Cn1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c2ccccc21 ZINC000008777577 553142582 /nfs/dbraw/zinc/14/25/82/553142582.db2.gz XFMMRKFVROXAGQ-HAHDFKILSA-N 0 0 538.626 1.942 50 10 KDCARN COCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000008834825 553161295 /nfs/dbraw/zinc/16/12/95/553161295.db2.gz PMVSMFLOMZWQSF-JXAWBTAJSA-N 0 0 503.650 1.355 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000008858012 553168547 /nfs/dbraw/zinc/16/85/47/553168547.db2.gz MPZNFFZLHRTTOQ-CCAPLTMGSA-N 0 0 515.617 1.420 50 10 KDCARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000008858015 553168565 /nfs/dbraw/zinc/16/85/65/553168565.db2.gz QPCFMGYAJWNYAQ-QTNMRXCUSA-N 0 0 501.590 1.172 50 10 KDCARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858016 553168516 /nfs/dbraw/zinc/16/85/16/553168516.db2.gz VZRLAHPJFYWRSV-JORMNFRLSA-N 0 0 515.617 1.564 50 10 KDCARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000008858017 553168540 /nfs/dbraw/zinc/16/85/40/553168540.db2.gz VZRLAHPJFYWRSV-WMJYUBJYSA-N 0 0 515.617 1.564 50 10 KDCARN CC[C@H](C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858035 553168529 /nfs/dbraw/zinc/16/85/29/553168529.db2.gz VDWQIWDCFBPANK-LVJOQWRQSA-N 0 0 515.617 1.562 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000008858077 553168849 /nfs/dbraw/zinc/16/88/49/553168849.db2.gz JVMRZOZENLFYJW-WJQTUHTMSA-N 0 0 501.590 1.092 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000008858078 553168888 /nfs/dbraw/zinc/16/88/88/553168888.db2.gz JVMRZOZENLFYJW-BUYRESAOSA-N 0 0 501.590 1.092 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858079 553168814 /nfs/dbraw/zinc/16/88/14/553168814.db2.gz NIEVXUREFZYKBX-XFNCEPBJSA-N 0 0 501.590 1.174 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000008858082 553168885 /nfs/dbraw/zinc/16/88/85/553168885.db2.gz MYVKDSRMZNBMEY-ADVGAGMGSA-N 0 0 501.590 1.174 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000008858083 553168874 /nfs/dbraw/zinc/16/88/74/553168874.db2.gz UAYAMPLQOVISNH-JORMNFRLSA-N 0 0 515.617 1.564 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000008858084 553168861 /nfs/dbraw/zinc/16/88/61/553168861.db2.gz UAYAMPLQOVISNH-WMJYUBJYSA-N 0 0 515.617 1.564 50 10 KDCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008858093 553168902 /nfs/dbraw/zinc/16/89/02/553168902.db2.gz JEHHSWSTHAHSBK-QTNMRXCUSA-N 0 0 501.590 1.092 50 10 KDCARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000008858094 553168900 /nfs/dbraw/zinc/16/89/00/553168900.db2.gz SJMMWQVCOCQNFQ-HEUOVEHFSA-N 0 0 515.617 1.480 50 10 KDCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1 ZINC000008858377 553169075 /nfs/dbraw/zinc/16/90/75/553169075.db2.gz NLCFJCVYHWSEAB-PEZBUJJGSA-N 0 0 503.606 1.821 50 10 KDCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000008896457 553178732 /nfs/dbraw/zinc/17/87/32/553178732.db2.gz SXYVTWSKTAZOSL-BUYRESAOSA-N 0 0 501.590 1.092 50 10 KDCARN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000008896462 553178785 /nfs/dbraw/zinc/17/87/85/553178785.db2.gz SXYVTWSKTAZOSL-WJQTUHTMSA-N 0 0 501.590 1.092 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000008896475 553178778 /nfs/dbraw/zinc/17/87/78/553178778.db2.gz DCBKEEWQLYXXEU-CCAPLTMGSA-N 0 0 515.617 1.482 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000008915628 553186273 /nfs/dbraw/zinc/18/62/73/553186273.db2.gz AEEGGWHJRRPFNW-MKRLJBPISA-N 0 0 501.590 1.092 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C)C1=O ZINC000008915629 553186284 /nfs/dbraw/zinc/18/62/84/553186284.db2.gz AEEGGWHJRRPFNW-QTNMRXCUSA-N 0 0 501.590 1.092 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC)C1=O ZINC000008927249 553191793 /nfs/dbraw/zinc/19/17/93/553191793.db2.gz ABWXKVUICKHTGT-CCAPLTMGSA-N 0 0 515.617 1.482 50 10 KDCARN COCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000008974941 553196077 /nfs/dbraw/zinc/19/60/77/553196077.db2.gz PQIJJPXKKOXSIB-PXDATVDWSA-N 0 0 509.519 1.566 50 10 KDCARN COCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000008974942 553196050 /nfs/dbraw/zinc/19/60/50/553196050.db2.gz PQIJJPXKKOXSIB-BWKNWUBXSA-N 0 0 509.519 1.566 50 10 KDCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H]2CCCO2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000009003854 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COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000032959221 553881894 /nfs/dbraw/zinc/88/18/94/553881894.db2.gz PQSVAWHCMFDVKA-UHFFFAOYSA-N 0 0 525.631 1.809 50 10 KDCARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000033248690 553911708 /nfs/dbraw/zinc/91/17/08/553911708.db2.gz GKYYYAMRLNMLQP-ZROIWOOFSA-N 0 0 504.527 1.672 50 10 KDCARN Cn1c(N)c(C(=O)COC(=O)CCN2C(=O)C(=CC=Cc3ccccc3)SC2=S)c(=O)n(C)c1=O ZINC000034718111 1066405223 /nfs/dbraw/zinc/40/52/23/1066405223.db2.gz KKDPXTFPIWRMJH-CNFVKKRWSA-N 0 0 514.585 1.240 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O ZINC000034895007 554023699 /nfs/dbraw/zinc/02/36/99/554023699.db2.gz AMZFJNMGTHMAMT-KFXIKWRMSA-N 0 0 515.617 1.482 50 10 KDCARN CCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000035435275 554054686 /nfs/dbraw/zinc/05/46/86/554054686.db2.gz ASSLEEJVAOWINN-WPNIOXTASA-N 0 0 522.562 1.112 50 10 KDCARN COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCOCC5)c4c3=O)CC2)cc1 ZINC000038147153 554270249 /nfs/dbraw/zinc/27/02/49/554270249.db2.gz SMAMZBVKVAKBBD-UHFFFAOYSA-N 0 0 547.659 1.145 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CC)C1=O ZINC000039948102 554281708 /nfs/dbraw/zinc/28/17/08/554281708.db2.gz AMZFJNMGTHMAMT-YLQKULKDSA-N 0 0 515.617 1.482 50 10 KDCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000054313906 554349339 /nfs/dbraw/zinc/34/93/39/554349339.db2.gz LOAKNOAUIPBTSS-XMMPIXPASA-N 0 0 507.591 1.376 50 10 KDCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000054313907 554349379 /nfs/dbraw/zinc/34/93/79/554349379.db2.gz LOAKNOAUIPBTSS-DEOSSOPVSA-N 0 0 507.591 1.376 50 10 KDCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000054313909 554349556 /nfs/dbraw/zinc/34/95/56/554349556.db2.gz IMMFPCZQLGVNRS-XMMPIXPASA-N 0 0 522.606 1.131 50 10 KDCARN COc1ccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000054313911 554349573 /nfs/dbraw/zinc/34/95/73/554349573.db2.gz IMMFPCZQLGVNRS-DEOSSOPVSA-N 0 0 522.606 1.131 50 10 KDCARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CC(=O)c3ccccc3)CC2)cc1 ZINC000057111051 554352431 /nfs/dbraw/zinc/35/24/31/554352431.db2.gz GDRODOHRNKPDHB-UHFFFAOYSA-N 0 0 502.575 1.647 50 10 KDCARN CC(=O)OC[C@H]1O[C@@H](N2C(=O)/C(=C/c3ccccc3)SC2=S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664966 553595514 /nfs/dbraw/zinc/59/55/14/553595514.db2.gz LDZMLSWJYIOGHW-OBHSSQEFSA-N 0 0 551.595 1.971 50 10 biogenic KDCARN COc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079189421 553667398 /nfs/dbraw/zinc/66/73/98/553667398.db2.gz OMRCJXOKYUNZAT-IRPRPKMMSA-N 0 0 628.625 1.985 50 10 biogenic KDCARN COc1c(O)c(CN2CCN(c3cc(Cl)ccc3C)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079189762 553667346 /nfs/dbraw/zinc/66/73/46/553667346.db2.gz MYFHQHLVBUBDLG-HETCPIBUSA-N 0 0 550.992 1.083 50 10 biogenic KDCARN COc1c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079190117 553667726 /nfs/dbraw/zinc/66/77/26/553667726.db2.gz XGFMWAPENHISKM-LMDIQUGSSA-N 0 0 571.410 1.428 50 10 biogenic KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000097946198 553777480 /nfs/dbraw/zinc/77/74/80/553777480.db2.gz MIOIZAHCTUCLNA-OVGQPCSFSA-N 0 0 557.654 1.333 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000097946199 553777467 /nfs/dbraw/zinc/77/74/67/553777467.db2.gz MIOIZAHCTUCLNA-LFXZBHHUSA-N 0 0 557.654 1.333 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000097946200 553777489 /nfs/dbraw/zinc/77/74/89/553777489.db2.gz AZSBSEZMXJSLNI-ZCWPUFOUSA-N 0 0 553.622 1.947 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000097946201 553777497 /nfs/dbraw/zinc/77/74/97/553777497.db2.gz AZSBSEZMXJSLNI-KMTKGMGQSA-N 0 0 553.622 1.947 50 10 KDCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000097946202 553777485 /nfs/dbraw/zinc/77/74/85/553777485.db2.gz OSRQRHMIEUBGSB-SKQHNDAPSA-N 0 0 559.670 1.580 50 10 KDCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000097946203 553777479 /nfs/dbraw/zinc/77/74/79/553777479.db2.gz OSRQRHMIEUBGSB-OLCHLOJWSA-N 0 0 559.670 1.580 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nc(C)cc(C)n3)CC2)cc1 ZINC000097954834 553825731 /nfs/dbraw/zinc/82/57/31/553825731.db2.gz SVBUITYHGTUERI-UHFFFAOYSA-N 0 0 536.662 1.968 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCSc3nnnn3-c3ccccc3)CC2)cc1 ZINC000097957500 553846439 /nfs/dbraw/zinc/84/64/39/553846439.db2.gz SJNFQCAJASNSJG-UHFFFAOYSA-N 0 0 560.644 1.527 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nnnn3-c3ccccc3)CC2)cc1 ZINC000097957510 553846434 /nfs/dbraw/zinc/84/64/34/553846434.db2.gz VFXRLIJOIUVRTA-UHFFFAOYSA-N 0 0 574.671 1.537 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nnc(C)s3)CC2)cc1 ZINC000097957513 553846465 /nfs/dbraw/zinc/84/64/65/553846465.db2.gz CMDAMOQJLLMVOK-UHFFFAOYSA-N 0 0 528.664 1.721 50 10 KDCARN CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@@H+](C)CCN32)C1=O ZINC000097968092 553927466 /nfs/dbraw/zinc/92/74/66/553927466.db2.gz DPZSDJSIFQOLBC-GFCAVMEOSA-N 0 0 564.643 1.442 50 10 KDCARN CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2C[N@@H+](C)CCN32)C1=O ZINC000097968093 553927358 /nfs/dbraw/zinc/92/73/58/553927358.db2.gz DPZSDJSIFQOLBC-QDUHJBTASA-N 0 0 564.643 1.442 50 10 KDCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccco3)CC2)cc1 ZINC000097990815 554029126 /nfs/dbraw/zinc/02/91/26/554029126.db2.gz NKCRMFYBRSYGNM-DEOSSOPVSA-N 0 0 555.657 1.274 50 10 KDCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c3ccco3)CC2)cc1 ZINC000097990816 554029134 /nfs/dbraw/zinc/02/91/34/554029134.db2.gz NKCRMFYBRSYGNM-XMMPIXPASA-N 0 0 555.657 1.274 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@@H](O)COc3ccc(C)c(C)c3)CC2)cc1 ZINC000097993322 554031272 /nfs/dbraw/zinc/03/12/72/554031272.db2.gz GJDKIOLPTDSTIA-OAQYLSRUSA-N 0 0 534.617 1.815 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C[C@H](O)COc3ccc(C)c(C)c3)CC2)cc1 ZINC000097993323 554031285 /nfs/dbraw/zinc/03/12/85/554031285.db2.gz GJDKIOLPTDSTIA-NRFANRHFSA-N 0 0 534.617 1.815 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3C[C@@H](O)COc3cccc(C)c3)CC2)cc1 ZINC000097993332 554031182 /nfs/dbraw/zinc/03/11/82/554031182.db2.gz ZELIEZSNZMJRJA-OAQYLSRUSA-N 0 0 534.617 1.517 50 10 KDCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3C[C@H](O)COc3cccc(C)c3)CC2)cc1 ZINC000097993333 554031254 /nfs/dbraw/zinc/03/12/54/554031254.db2.gz ZELIEZSNZMJRJA-NRFANRHFSA-N 0 0 534.617 1.517 50 10 KDCARN O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C1=O)N1CCOCC1 ZINC000100380534 193910717 /nfs/dbraw/zinc/91/07/17/193910717.db2.gz UEVOJXSHJRNVLD-STZFKDTASA-N 0 0 547.590 1.163 50 10 KDCARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000100833192 554482865 /nfs/dbraw/zinc/48/28/65/554482865.db2.gz BDDZYJLOYGHUCE-MUBYSKIDSA-N 0 0 529.644 1.954 50 10 KDCARN CCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000100833194 554482868 /nfs/dbraw/zinc/48/28/68/554482868.db2.gz BDDZYJLOYGHUCE-UDLNKVAWSA-N 0 0 529.644 1.954 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000100839528 554487512 /nfs/dbraw/zinc/48/75/12/554487512.db2.gz JNULUORZABBMIG-JFBHYCPVSA-N 0 0 529.644 1.952 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000100839530 554487360 /nfs/dbraw/zinc/48/73/60/554487360.db2.gz JNULUORZABBMIG-NPVOPIMNSA-N 0 0 529.644 1.952 50 10 KDCARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000100839540 554487441 /nfs/dbraw/zinc/48/74/41/554487441.db2.gz LEBTWECYRYNVEV-UDLNKVAWSA-N 0 0 545.643 1.190 50 10 KDCARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCOC)C1=O ZINC000100839542 554487483 /nfs/dbraw/zinc/48/74/83/554487483.db2.gz LEBTWECYRYNVEV-MUBYSKIDSA-N 0 0 545.643 1.190 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000100840520 554489216 /nfs/dbraw/zinc/48/92/16/554489216.db2.gz PKVSYBAROFWNDG-FDIDWWNZSA-N 0 0 529.644 1.872 50 10 KDCARN CCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000100840521 554489212 /nfs/dbraw/zinc/48/92/12/554489212.db2.gz PKVSYBAROFWNDG-FEEIMYBTSA-N 0 0 529.644 1.872 50 10 KDCARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O ZINC000100841578 554489485 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