smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)Cn2c(-n3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000623346 551503244 /nfs/dbraw/zinc/50/32/44/551503244.db2.gz BKGRSNWBXDLGQR-UHFFFAOYSA-N 0 0 524.925 0.015 50 0 KCAARN Cn1c2nc(N3CCOCC3)n(C[C@@H](O)COc3ccc(I)cc3)c2c(=O)[nH]c1=O ZINC000000627227 551503944 /nfs/dbraw/zinc/50/39/44/551503944.db2.gz LEZTXAHWNUELHL-CYBMUJFWSA-N 0 0 527.319 0.304 50 0 KCAARN Cn1c2nc(N3CCOCC3)n(C[C@H](O)COc3ccc(I)cc3)c2c(=O)[nH]c1=O ZINC000000824762 551544724 /nfs/dbraw/zinc/54/47/24/551544724.db2.gz LEZTXAHWNUELHL-ZDUSSCGKSA-N 0 0 527.319 0.304 50 0 KCAARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(I)c1 ZINC000001030483 551598163 /nfs/dbraw/zinc/59/81/63/551598163.db2.gz ZEQOOIMBIDRECL-QOIOWGMHSA-N 0 0 506.300 0.925 50 0 KCAARN O=CN1CCN(S(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)N4CCN(C=O)CC4)ccc2-3)CC1 ZINC000001181132 551620909 /nfs/dbraw/zinc/62/09/09/551620909.db2.gz KEZCUCXDWGGLQM-UHFFFAOYSA-N 0 0 518.617 0.183 50 0 KCAARN Cn1c2nc(N3CCN(CCO)CC3)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000001266043 551634030 /nfs/dbraw/zinc/63/40/30/551634030.db2.gz CRPBPKHUFZRPDT-CQSZACIVSA-N 0 0 513.382 0.284 50 0 KCAARN COC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001820404 551708685 /nfs/dbraw/zinc/70/86/85/551708685.db2.gz SUMHTCVYSHXTLM-VBIXMBBUSA-N 0 0 540.550 0.588 50 0 KCAARN COC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc(O)c(OC)c1 ZINC000001820405 551708638 /nfs/dbraw/zinc/70/86/38/551708638.db2.gz SUMHTCVYSHXTLM-UDKWZTAFSA-N 0 0 540.550 0.588 50 0 KCAARN COC(=O)C1=c2s/c(=C/c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(O)c(OC)c1 ZINC000001820406 551708742 /nfs/dbraw/zinc/70/87/42/551708742.db2.gz SUMHTCVYSHXTLM-SZVPOVDMSA-N 0 0 540.550 0.588 50 0 KCAARN COC(=O)C1=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc(O)c(OC)c1 ZINC000001820407 551708718 /nfs/dbraw/zinc/70/87/18/551708718.db2.gz SUMHTCVYSHXTLM-XLYVWGIVSA-N 0 0 540.550 0.588 50 0 KCAARN COC(=O)c1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)OC)[C@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC)cc1 ZINC000001821329 551708793 /nfs/dbraw/zinc/70/87/93/551708793.db2.gz NBACZEJITQDYQM-LJLZWOEMSA-N 0 0 564.572 0.733 50 0 KCAARN COC(=O)c1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)OC)[C@@H](c2ccc(C(=O)OC)cc2)C=3C(=O)OC)cc1 ZINC000001821331 551708773 /nfs/dbraw/zinc/70/87/73/551708773.db2.gz NBACZEJITQDYQM-CWDSQJGSSA-N 0 0 564.572 0.733 50 0 KCAARN Cn1c2nc(N3CCC(C(N)=O)CC3)n(CCCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000001842095 551714168 /nfs/dbraw/zinc/71/41/68/551714168.db2.gz OMOYUHQJUKUXGY-UHFFFAOYSA-N 0 0 510.584 0.283 50 0 KCAARN Cc1nnc(SCCn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 ZINC000001851847 551715625 /nfs/dbraw/zinc/71/56/25/551715625.db2.gz MNHWRTIKSONVPA-UHFFFAOYSA-N 0 0 502.582 0.931 50 0 KCAARN O=C(Cn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CC(=O)OCC(=O)c1ccccc1)c3=O)OCC(=O)c1ccccc1 ZINC000001881786 551724367 /nfs/dbraw/zinc/72/43/67/551724367.db2.gz HFPNLLZTKGTXDV-UHFFFAOYSA-N 0 0 568.494 0.765 50 0 KCAARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc(OC)c3)sc2=C(C(N)=O)[C@H]1c1cccc(OC)c1 ZINC000002051458 551738812 /nfs/dbraw/zinc/73/88/12/551738812.db2.gz HXMJTTYHKGBTIB-OVCORXIESA-N 0 0 507.568 0.880 50 0 KCAARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc(OC)c3)sc2=C(C(N)=O)[C@@H]1c1cccc(OC)c1 ZINC000002051460 551738802 /nfs/dbraw/zinc/73/88/02/551738802.db2.gz HXMJTTYHKGBTIB-XLXASQRYSA-N 0 0 507.568 0.880 50 0 KCAARN Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000002067954 551745841 /nfs/dbraw/zinc/74/58/41/551745841.db2.gz UXTHYXUPRNCVCE-UHFFFAOYSA-N 0 0 530.646 0.870 50 0 KCAARN NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000002087565 551757099 /nfs/dbraw/zinc/75/70/99/551757099.db2.gz ZFYBMAAUNWALQA-UHFFFAOYSA-N 0 0 502.574 0.841 50 0 KCAARN CCCCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000002191935 551790500 /nfs/dbraw/zinc/79/05/00/551790500.db2.gz PACIDKGNISNOHD-UHFFFAOYSA-N 0 0 511.568 0.644 50 0 KCAARN CCOC(=O)CC1=C(C(=O)OCC)[C@]2(c3ccccc3N(CC(=O)OC)C2=O)C(C(=O)OC)=C(N)O1 ZINC000002362737 552102992 /nfs/dbraw/zinc/10/29/92/552102992.db2.gz AYQGLRDHPDYXRK-XMMPIXPASA-N 0 0 502.476 0.588 50 0 KCAARN O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002472996 552124669 /nfs/dbraw/zinc/12/46/69/552124669.db2.gz MXUMQACQOIJENT-UHFFFAOYSA-N 0 0 516.619 0.561 50 0 KCAARN O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O ZINC000002553219 552129580 /nfs/dbraw/zinc/12/95/80/552129580.db2.gz DDOJUMALWXGTFL-UHFFFAOYSA-N 0 0 507.330 0.998 50 0 KCAARN Cn1c2nc(Br)n(CCCCCn3c(Br)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000002554488 552129581 /nfs/dbraw/zinc/12/95/81/552129581.db2.gz MTQSJLOHIGJUNJ-UHFFFAOYSA-N 0 0 558.191 0.556 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c(=O)n(C)c1=O ZINC000002634300 552140550 /nfs/dbraw/zinc/14/05/50/552140550.db2.gz RDMZILJTAIEKAY-UHFFFAOYSA-N 0 0 520.951 0.838 50 0 KCAARN O=C(COC(=O)[C@H]1COc2ccccc2O1)N1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000002643057 552143552 /nfs/dbraw/zinc/14/35/52/552143552.db2.gz MBHUWYLZHWUHCO-SZPZYZBQSA-N 0 0 526.498 0.424 50 0 KCAARN O=C(COC(=O)[C@H]1COc2ccccc2O1)N1CCN(C(=O)COC(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000002643058 552143892 /nfs/dbraw/zinc/14/38/92/552143892.db2.gz MBHUWYLZHWUHCO-FGZHOGPDSA-N 0 0 526.498 0.424 50 0 KCAARN O=C(COC(=O)[C@@H]1COc2ccccc2O1)N1CCN(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000002643059 552143854 /nfs/dbraw/zinc/14/38/54/552143854.db2.gz MBHUWYLZHWUHCO-VXKWHMMOSA-N 0 0 526.498 0.424 50 0 KCAARN COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1 ZINC000002654206 552148009 /nfs/dbraw/zinc/14/80/09/552148009.db2.gz NFQXSLZZSRHKQV-UHFFFAOYSA-N 0 0 516.532 0.540 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(=O)n(C)c1=O ZINC000002654235 552148000 /nfs/dbraw/zinc/14/80/00/552148000.db2.gz ROMZELWNVCXZKV-UHFFFAOYSA-N 0 0 512.544 0.453 50 0 KCAARN C[C@H](OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000002654770 552148364 /nfs/dbraw/zinc/14/83/64/552148364.db2.gz HEICZTUWPVFZJE-LBPRGKRZSA-N 0 0 541.542 0.949 50 0 KCAARN C[C@@H](OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000002654771 552148366 /nfs/dbraw/zinc/14/83/66/552148366.db2.gz HEICZTUWPVFZJE-GFCCVEGCSA-N 0 0 541.542 0.949 50 0 KCAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002668513 552152201 /nfs/dbraw/zinc/15/22/01/552152201.db2.gz SMBNAJXOFOYARQ-MYXKAAJQSA-N 0 0 590.614 0.934 50 0 KCAARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002668515 552152263 /nfs/dbraw/zinc/15/22/63/552152263.db2.gz SMBNAJXOFOYARQ-QQYUXEJHSA-N 0 0 590.614 0.934 50 0 KCAARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002671393 552152731 /nfs/dbraw/zinc/15/27/31/552152731.db2.gz RUCNXOUIZJWARC-SADKCHQCSA-N 0 0 518.551 0.619 50 0 KCAARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002671395 552152694 /nfs/dbraw/zinc/15/26/94/552152694.db2.gz RUCNXOUIZJWARC-AGGMBTAESA-N 0 0 518.551 0.619 50 0 KCAARN CC(=O)c1ccc(NC(=O)CNC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)cc1 ZINC000002690652 552158503 /nfs/dbraw/zinc/15/85/03/552158503.db2.gz CZZXDIHZMJQBGQ-AIYVTKCESA-N 0 0 505.524 0.457 50 0 KCAARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002709308 552160480 /nfs/dbraw/zinc/16/04/80/552160480.db2.gz HNZOAGNJPSGQIL-UGUGFTGJSA-N 0 0 576.587 0.544 50 0 KCAARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(CC(N)=O)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000002709311 552160424 /nfs/dbraw/zinc/16/04/24/552160424.db2.gz HNZOAGNJPSGQIL-FEYWKWKCSA-N 0 0 576.587 0.544 50 0 KCAARN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000002840685 552198750 /nfs/dbraw/zinc/19/87/50/552198750.db2.gz LGQMRLKFTOHSAK-UHFFFAOYSA-N 0 0 504.590 0.614 50 0 KCAARN CC(=O)OCCN1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(CCOC(C)=O)C4=O)cc2C1=O ZINC000002901735 552212488 /nfs/dbraw/zinc/21/24/88/552212488.db2.gz BHTQESDDNFLYEG-UHFFFAOYSA-N 0 0 528.495 0.838 50 0 KCAARN CC(=O)NCCn1c(SCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)nc2ccccc2c1=O ZINC000002971765 552244684 /nfs/dbraw/zinc/24/46/84/552244684.db2.gz AERIVBWNDWKUSF-UHFFFAOYSA-N 0 0 503.606 0.631 50 0 KCAARN CN1C(=O)c2ccc(-n3c(=O)c4cc5c(cc4c3=O)c(=O)n(-c3ccc4c(c3)C(=O)N(C)C4=O)c5=O)cc2C1=O ZINC000003143268 552295957 /nfs/dbraw/zinc/29/59/57/552295957.db2.gz BFPOHPOUXAXCQZ-UHFFFAOYSA-N 0 0 534.440 0.342 50 0 KCAARN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000003226005 552312592 /nfs/dbraw/zinc/31/25/92/552312592.db2.gz KPGJNPLMQIUIDJ-UHFFFAOYSA-N 0 0 555.013 0.091 50 0 KCAARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1 ZINC000003228835 552314392 /nfs/dbraw/zinc/31/43/92/552314392.db2.gz SSTFYCWUVJWXMW-UHFFFAOYSA-N 0 0 502.505 0.515 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(=O)n(C)c1=O ZINC000003232750 552316073 /nfs/dbraw/zinc/31/60/73/552316073.db2.gz UFVQOPBSXSGEBM-UHFFFAOYSA-N 0 0 512.544 0.847 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c(=O)n(C)c1=O ZINC000003232808 552316038 /nfs/dbraw/zinc/31/60/38/552316038.db2.gz AKONEIUAFPLNQD-MRXNPFEDSA-N 0 0 509.544 0.976 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c(=O)n(C)c1=O ZINC000003232809 552316011 /nfs/dbraw/zinc/31/60/11/552316011.db2.gz AKONEIUAFPLNQD-INIZCTEOSA-N 0 0 509.544 0.976 50 0 KCAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000003233581 552316241 /nfs/dbraw/zinc/31/62/41/552316241.db2.gz HSRCWWVLAKOFBT-OAQYLSRUSA-N 0 0 583.623 0.729 50 0 KCAARN CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000003233582 552316216 /nfs/dbraw/zinc/31/62/16/552316216.db2.gz HSRCWWVLAKOFBT-NRFANRHFSA-N 0 0 583.623 0.729 50 0 KCAARN COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O ZINC000003240377 552318312 /nfs/dbraw/zinc/31/83/12/552318312.db2.gz HBVRUCWKXAYKJE-UHFFFAOYSA-N 0 0 517.516 0.494 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(C)c1=O ZINC000003241229 552318909 /nfs/dbraw/zinc/31/89/09/552318909.db2.gz ZBPXRZHTXVHWTO-IBGZPJMESA-N 0 0 526.571 0.771 50 0 KCAARN Cn1c(N)c(C(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c(=O)n(C)c1=O ZINC000003241230 552318887 /nfs/dbraw/zinc/31/88/87/552318887.db2.gz ZBPXRZHTXVHWTO-LJQANCHMSA-N 0 0 526.571 0.771 50 0 KCAARN CCN(c1ccc(OCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1)S(=O)(=O)c1ccccc1 ZINC000003241294 552318893 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KCAARN COc1c2c(cc3c1C[C@H](C1(C)C(=O)N(C)C(=O)N(C)C1=O)C1(C3)C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000008876306 553175030 /nfs/dbraw/zinc/17/50/30/553175030.db2.gz RVCOYZIKZMYIFZ-CQSZACIVSA-N 0 0 514.491 0.232 50 0 biogenic KCAARN Cn1c2nc(SCc3nc(N)nc(N4CCOCC4)n3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000008925938 553190882 /nfs/dbraw/zinc/19/08/82/553190882.db2.gz MFGHCCGNHFAKHI-UHFFFAOYSA-N 0 0 513.559 0.517 50 0 KCAARN Cc1ccccc1Cn1c(SCc2nc(N)nc(N3CCOCC3)n2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008925940 553190800 /nfs/dbraw/zinc/19/08/00/553190800.db2.gz POSMYYVDRVKUJM-UHFFFAOYSA-N 0 0 509.596 0.687 50 0 KCAARN CCOC(=O)C(CCCCCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)(NC(C)=O)C(=O)OCC ZINC000009071660 553207083 /nfs/dbraw/zinc/20/70/83/553207083.db2.gz LGVXUEZBBFWUAN-UHFFFAOYSA-N 0 0 502.561 0.939 50 0 KCAARN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3ccccc3N(CC(=O)OC)C2=O)C(C(=O)OC)=C(N)O1 ZINC000009359846 553248172 /nfs/dbraw/zinc/24/81/72/553248172.db2.gz AYQGLRDHPDYXRK-DEOSSOPVSA-N 0 0 502.476 0.588 50 0 KCAARN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3ccccc3N(CC(=O)OC)C2=O)C(C(=O)OCC)=C(N)O1 ZINC000009361268 553248932 /nfs/dbraw/zinc/24/89/32/553248932.db2.gz MLBVAUFBPUADGS-VWLOTQADSA-N 0 0 516.503 0.978 50 0 KCAARN COc1ccc(OC)c(S(=O)(=O)NCc2nc(N)n(S(=O)(=O)c3cc(OC)ccc3OC)n2)c1 ZINC000009407353 553256932 /nfs/dbraw/zinc/25/69/32/553256932.db2.gz LFDPTEUBYOXJOZ-UHFFFAOYSA-N 0 0 513.554 0.610 50 0 KCAARN COc1ccc(S(=O)(=O)NCc2nc(N)n(S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1OC ZINC000009407357 553256905 /nfs/dbraw/zinc/25/69/05/553256905.db2.gz NUVQVVFETXYHJH-UHFFFAOYSA-N 0 0 513.554 0.610 50 0 KCAARN Nc1nc(CNS(=O)(=O)c2cccc3nsnc32)nn1S(=O)(=O)c1cccc2nsnc21 ZINC000009407364 553257007 /nfs/dbraw/zinc/25/70/07/553257007.db2.gz ALDBXGHCXQYHFJ-UHFFFAOYSA-N 0 0 509.580 0.585 50 0 KCAARN CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(c3ccccc3N(CC(=O)OCC)C2=O)C(C(=O)OC)=C(N)O1 ZINC000009427408 553259831 /nfs/dbraw/zinc/25/98/31/553259831.db2.gz INRHYVBSLWWWFH-VWLOTQADSA-N 0 0 516.503 0.978 50 0 KCAARN CC(Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000009430220 553260994 /nfs/dbraw/zinc/26/09/94/553260994.db2.gz AUHMQMJFDGQIQL-KRWDZBQOSA-N 0 0 508.535 0.985 50 0 KCAARN CC(Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCN21)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000009430223 553260949 /nfs/dbraw/zinc/26/09/49/553260949.db2.gz AUHMQMJFDGQIQL-QGZVFWFLSA-N 0 0 508.535 0.985 50 0 KCAARN O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000009489525 553273281 /nfs/dbraw/zinc/27/32/81/553273281.db2.gz QPNLMJMEVOKUQS-MRXNPFEDSA-N 0 0 500.375 0.315 50 0 KCAARN O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000009489526 553273224 /nfs/dbraw/zinc/27/32/24/553273224.db2.gz QPNLMJMEVOKUQS-INIZCTEOSA-N 0 0 500.375 0.315 50 0 KCAARN C[C@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000009501607 553275338 /nfs/dbraw/zinc/27/53/38/553275338.db2.gz JZACAEOOZGNSOR-HNNXBMFYSA-N 0 0 520.011 0.906 50 0 KCAARN C[C@@H](NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000009504784 553275593 /nfs/dbraw/zinc/27/55/93/553275593.db2.gz JZACAEOOZGNSOR-OAHLLOKOSA-N 0 0 520.011 0.906 50 0 KCAARN CCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O ZINC000009597648 553283969 /nfs/dbraw/zinc/28/39/69/553283969.db2.gz KJTVRLHQEWIRKL-UHFFFAOYSA-N 0 0 505.626 0.984 50 0 KCAARN COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O ZINC000009597649 553283997 /nfs/dbraw/zinc/28/39/97/553283997.db2.gz HDVLKYBRCBZJIZ-UHFFFAOYSA-N 0 0 521.625 0.220 50 0 KCAARN COCCNC(=O)Cn1c2ccsc2c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000009598745 553284865 /nfs/dbraw/zinc/28/48/65/553284865.db2.gz MJUDOBRFIQFFQU-UHFFFAOYSA-N 0 0 502.549 0.813 50 0 KCAARN COCCCNC(=O)Cn1c2ccsc2c(=O)n(CC(=O)NCCc2ccc(OC)c(OC)c2)c1=O ZINC000009598820 553284971 /nfs/dbraw/zinc/28/49/71/553284971.db2.gz ZEMMWTYJUITSOY-UHFFFAOYSA-N 0 0 518.592 0.754 50 0 KCAARN O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000009600222 553285898 /nfs/dbraw/zinc/28/58/98/553285898.db2.gz MGCUPKWJDHTLOK-QGZVFWFLSA-N 0 0 517.402 0.041 50 0 KCAARN O=C(NCCCN1CCCC1=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000009600223 553285905 /nfs/dbraw/zinc/28/59/05/553285905.db2.gz MGCUPKWJDHTLOK-KRWDZBQOSA-N 0 0 517.402 0.041 50 0 KCAARN COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009600342 553286090 /nfs/dbraw/zinc/28/60/90/553286090.db2.gz MQOBUJPHUDDREH-OAQYLSRUSA-N 0 0 505.549 0.289 50 0 KCAARN COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009600343 553286051 /nfs/dbraw/zinc/28/60/51/553286051.db2.gz MQOBUJPHUDDREH-NRFANRHFSA-N 0 0 505.549 0.289 50 0 KCAARN COc1ccccc1CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600405 553286121 /nfs/dbraw/zinc/28/61/21/553286121.db2.gz GDDAIPQACRUWHE-OAQYLSRUSA-N 0 0 507.565 0.535 50 0 KCAARN COc1ccccc1CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000009600406 553286064 /nfs/dbraw/zinc/28/60/64/553286064.db2.gz GDDAIPQACRUWHE-NRFANRHFSA-N 0 0 507.565 0.535 50 0 KCAARN COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000009600410 553286072 /nfs/dbraw/zinc/28/60/72/553286072.db2.gz OBEWJOSVACCANU-NRFANRHFSA-N 0 0 507.565 0.535 50 0 KCAARN COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC ZINC000009600423 553286087 /nfs/dbraw/zinc/28/60/87/553286087.db2.gz KLLJTBDBZWDHKN-HXUWFJFHSA-N 0 0 513.519 0.804 50 0 KCAARN COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2cc(F)ccc2F)cc1OC ZINC000009600424 553286107 /nfs/dbraw/zinc/28/61/07/553286107.db2.gz KLLJTBDBZWDHKN-FQEVSTJZSA-N 0 0 513.519 0.804 50 0 KCAARN CN(CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009611639 553289397 /nfs/dbraw/zinc/28/93/97/553289397.db2.gz ZWTRDYGSEGAMLJ-UHFFFAOYSA-N 0 0 520.011 0.860 50 0 KCAARN COc1ccccc1N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000009611640 553289399 /nfs/dbraw/zinc/28/93/99/553289399.db2.gz AOWZDPBQEYVHHI-UHFFFAOYSA-N 0 0 515.592 0.215 50 0 KCAARN COc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1 ZINC000009611641 553289420 /nfs/dbraw/zinc/28/94/20/553289420.db2.gz XQZIBYIXYITQRZ-UHFFFAOYSA-N 0 0 515.592 0.215 50 0 KCAARN CN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009611642 553289409 /nfs/dbraw/zinc/28/94/09/553289409.db2.gz XYOBWAYPDNKMSI-UHFFFAOYSA-N 0 0 520.011 0.860 50 0 KCAARN Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1C ZINC000009611643 553289391 /nfs/dbraw/zinc/28/93/91/553289391.db2.gz SZUPFJLQNZXPKJ-UHFFFAOYSA-N 0 0 513.620 0.823 50 0 KCAARN Cc1ccc(C)c(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)CC2)c1 ZINC000009611644 553289413 /nfs/dbraw/zinc/28/94/13/553289413.db2.gz BKDBZCPIIKVVNV-UHFFFAOYSA-N 0 0 513.620 0.823 50 0 KCAARN CN(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009611645 553289414 /nfs/dbraw/zinc/28/94/14/553289414.db2.gz CKDAANUJRWQSFS-UHFFFAOYSA-N 0 0 503.556 0.346 50 0 KCAARN CN(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009611647 553289419 /nfs/dbraw/zinc/28/94/19/553289419.db2.gz KFVBYFICQRGWHY-UHFFFAOYSA-N 0 0 503.556 0.346 50 0 KCAARN CCN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccccc1 ZINC000009611651 553289393 /nfs/dbraw/zinc/28/93/93/553289393.db2.gz ZVPJJTUJSJPQCO-UHFFFAOYSA-N 0 0 501.609 0.891 50 0 KCAARN Cn1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)cc2c(=O)n(C)c1=O ZINC000009636365 553292132 /nfs/dbraw/zinc/29/21/32/553292132.db2.gz QCXGBPAQOXLBAA-PXNSSMCTSA-N 0 0 500.577 0.422 50 0 KCAARN Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)cc2c(=O)n(C)c1=O ZINC000009636366 553292313 /nfs/dbraw/zinc/29/23/13/553292313.db2.gz QCXGBPAQOXLBAA-FXAWDEMLSA-N 0 0 500.577 0.422 50 0 KCAARN Cn1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)cc2c(=O)n(C)c1=O ZINC000009636367 553292341 /nfs/dbraw/zinc/29/23/41/553292341.db2.gz QCXGBPAQOXLBAA-XLIONFOSSA-N 0 0 500.577 0.422 50 0 KCAARN Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)cc2c(=O)n(C)c1=O ZINC000009636368 553292343 /nfs/dbraw/zinc/29/23/43/553292343.db2.gz QCXGBPAQOXLBAA-YLJYHZDGSA-N 0 0 500.577 0.422 50 0 KCAARN COc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC ZINC000009636475 553292493 /nfs/dbraw/zinc/29/24/93/553292493.db2.gz UVROSCXYDIMEGT-UHFFFAOYSA-N 0 0 504.565 0.234 50 0 KCAARN CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1 ZINC000009636541 553292504 /nfs/dbraw/zinc/29/25/04/553292504.db2.gz HBEGLPDCBADINF-UHFFFAOYSA-N 0 0 509.566 0.059 50 0 KCAARN CCOC(=O)Cn1c2ccc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)cc2oc1=O ZINC000009636686 553292467 /nfs/dbraw/zinc/29/24/67/553292467.db2.gz HTYKCLYFGNQHDH-UHFFFAOYSA-N 0 0 501.517 0.760 50 0 KCAARN 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CC[C@H](C)NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O ZINC000013521837 553468430 /nfs/dbraw/zinc/46/84/30/553468430.db2.gz GZZXAXKMUBTVDR-AWEZNQCLSA-N 0 0 505.626 0.982 50 0 KCAARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000013523810 553468662 /nfs/dbraw/zinc/46/86/62/553468662.db2.gz LFZKTXFLBHFDJB-UHFFFAOYSA-N 0 0 515.997 0.938 50 0 KCAARN O=C(NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000013572528 553474250 /nfs/dbraw/zinc/47/42/50/553474250.db2.gz VTSGYJHHFSZLHK-KAOXLYBCSA-N 0 0 525.558 0.580 50 0 KCAARN CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000013636558 553478851 /nfs/dbraw/zinc/47/88/51/553478851.db2.gz UQUOMOXKYNMSNZ-FQEVSTJZSA-N 0 0 510.551 0.352 50 0 KCAARN CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000013636562 553479084 /nfs/dbraw/zinc/47/90/84/553479084.db2.gz UQUOMOXKYNMSNZ-HXUWFJFHSA-N 0 0 510.551 0.352 50 0 KCAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2)C[C@@H](C)O1 ZINC000014077724 553499834 /nfs/dbraw/zinc/49/98/34/553499834.db2.gz LNTSLGQJFDYZOI-HUUCEWRRSA-N 0 0 511.578 0.927 50 0 KCAARN C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2)C[C@H](C)O1 ZINC000014077728 553499848 /nfs/dbraw/zinc/49/98/48/553499848.db2.gz LNTSLGQJFDYZOI-GASCZTMLSA-N 0 0 511.578 0.927 50 0 KCAARN C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2)C[C@H](C)O1 ZINC000014077730 553499849 /nfs/dbraw/zinc/49/98/49/553499849.db2.gz LNTSLGQJFDYZOI-GJZGRUSLSA-N 0 0 511.578 0.927 50 0 KCAARN COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N3CCN(S(C)(=O)=O)CC3)C2=O)cc1 ZINC000014084946 553500148 /nfs/dbraw/zinc/50/01/48/553500148.db2.gz KGOYBCCPGWIECB-UHFFFAOYSA-N 0 0 516.576 0.603 50 0 KCAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccco4)C3=O)CC2)cc1OC ZINC000014095815 553500712 /nfs/dbraw/zinc/50/07/12/553500712.db2.gz DEUBBVRPQJVGRS-QFIPXVFZSA-N 0 0 506.537 0.597 50 0 KCAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccco4)C3=O)CC2)cc1OC ZINC000014095816 553500766 /nfs/dbraw/zinc/50/07/66/553500766.db2.gz DEUBBVRPQJVGRS-JOCHJYFZSA-N 0 0 506.537 0.597 50 0 KCAARN COCCN(C(=O)COC(=O)Cn1c2ccccc2oc1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014128668 553501204 /nfs/dbraw/zinc/50/12/04/553501204.db2.gz HNCOIAJSAQWBNA-UHFFFAOYSA-N 0 0 523.502 0.298 50 0 KCAARN COCCCN(C(=O)c1ccc(CCNS(C)(=O)=O)s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000014141820 553503067 /nfs/dbraw/zinc/50/30/67/553503067.db2.gz HOLCTAIGNAIVFP-UHFFFAOYSA-N 0 0 501.631 0.611 50 0 KCAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)CC2)cc1 ZINC000014141996 553502995 /nfs/dbraw/zinc/50/29/95/553502995.db2.gz FKYRHIFZLAAFOO-XMMPIXPASA-N 0 0 514.560 0.758 50 0 KCAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)CC2)cc1 ZINC000014141997 553503055 /nfs/dbraw/zinc/50/30/55/553503055.db2.gz FKYRHIFZLAAFOO-DEOSSOPVSA-N 0 0 514.560 0.758 50 0 KCAARN COc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014197872 553506348 /nfs/dbraw/zinc/50/63/48/553506348.db2.gz AZPAYABHHXNXDK-HNNXBMFYSA-N 0 0 513.594 0.302 50 0 KCAARN COc1ccc(S(=O)(=O)NCCC(=O)O[C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000014197873 553506397 /nfs/dbraw/zinc/50/63/97/553506397.db2.gz AZPAYABHHXNXDK-OAHLLOKOSA-N 0 0 513.594 0.302 50 0 KCAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)c2)CC1 ZINC000014358134 553512829 /nfs/dbraw/zinc/51/28/29/553512829.db2.gz PRHRZPHQMQRBDW-UHFFFAOYSA-N 0 0 502.549 0.722 50 0 KCAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000014361205 553514535 /nfs/dbraw/zinc/51/45/35/553514535.db2.gz DUVGFQDBIGHSAX-UHFFFAOYSA-N 0 0 511.578 0.476 50 0 KCAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000014361297 553514489 /nfs/dbraw/zinc/51/44/89/553514489.db2.gz WIUSHULCINYCAH-UHFFFAOYSA-N 0 0 525.605 0.785 50 0 KCAARN CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@H]2CC(=O)N(CCOC)C2)C1 ZINC000014532339 553517584 /nfs/dbraw/zinc/51/75/84/553517584.db2.gz GCSACAGRLLTERP-XZOQPEGZSA-N 0 0 516.639 0.648 50 0 KCAARN CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@H]2CC(=O)N(CCOC)C2)C1 ZINC000014532340 553517611 /nfs/dbraw/zinc/51/76/11/553517611.db2.gz GCSACAGRLLTERP-GOTSBHOMSA-N 0 0 516.639 0.648 50 0 KCAARN CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CC(=O)N(CCOC)C2)C1 ZINC000014532341 553517705 /nfs/dbraw/zinc/51/77/05/553517705.db2.gz GCSACAGRLLTERP-DHIUTWEWSA-N 0 0 516.639 0.648 50 0 KCAARN CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)[C@@H]2CC(=O)N(CCOC)C2)C1 ZINC000014532342 553517701 /nfs/dbraw/zinc/51/77/01/553517701.db2.gz GCSACAGRLLTERP-PKTZIBPZSA-N 0 0 516.639 0.648 50 0 KCAARN CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000014952092 553522405 /nfs/dbraw/zinc/52/24/05/553522405.db2.gz ZHUJMSMQIPIPTF-IBURTVSXSA-N 0 0 569.659 0.226 50 0 in-vivo KCAARN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000014952096 553522444 /nfs/dbraw/zinc/52/24/44/553522444.db2.gz ZHUJMSMQIPIPTF-JMBSJVKXSA-N 0 0 569.659 0.226 50 0 KCAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CCN(CCO)CC4)cc1)N(C)CC3)OCO2 ZINC000015414773 553532719 /nfs/dbraw/zinc/53/27/19/553532719.db2.gz MIJDVSDYESGQCP-JOCHJYFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CCN(CCO)CC4)cc1)N(C)CC3)OCO2 ZINC000015414776 553532826 /nfs/dbraw/zinc/53/28/26/553532826.db2.gz MIJDVSDYESGQCP-QFIPXVFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCN(CCO)CC1)N(C)CC3)OCO2 ZINC000015415057 553532905 /nfs/dbraw/zinc/53/29/05/553532905.db2.gz IIAZVQCINONFLK-JOCHJYFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccccc1C(=O)N1CCN(CCO)CC1)N(C)CC3)OCO2 ZINC000015415060 553532888 /nfs/dbraw/zinc/53/28/88/553532888.db2.gz IIAZVQCINONFLK-QFIPXVFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CCN(CCO)CC4)c1)N(C)CC3)OCO2 ZINC000015415437 553533023 /nfs/dbraw/zinc/53/30/23/553533023.db2.gz GMPUOGHIJWMRLR-JOCHJYFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CCN(CCO)CC4)c1)N(C)CC3)OCO2 ZINC000015415440 553532962 /nfs/dbraw/zinc/53/29/62/553532962.db2.gz GMPUOGHIJWMRLR-QFIPXVFZSA-N 0 0 521.578 0.727 50 0 biogenic KCAARN O=C(CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)OCC(=O)N1CCN(c2ncccn2)CC1 ZINC000015553982 553533464 /nfs/dbraw/zinc/53/34/64/553533464.db2.gz LWQVOEZHGCBESI-UHFFFAOYSA-N 0 0 505.553 0.198 50 0 KCAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000015623899 553533701 /nfs/dbraw/zinc/53/37/01/553533701.db2.gz TYUZXBPQRSHSLC-HNNXBMFYSA-N 0 0 506.537 0.433 50 0 KCAARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c2ccc(F)cc2)c1 ZINC000015634952 553533691 /nfs/dbraw/zinc/53/36/91/553533691.db2.gz HMRQTNMWVIBNSZ-KRWDZBQOSA-N 0 0 517.466 0.945 50 0 KCAARN CNC(=S)N(CCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000015658793 553533897 /nfs/dbraw/zinc/53/38/97/553533897.db2.gz FQKASJLWHGTWQR-GOSISDBHSA-N 0 0 504.590 0.802 50 0 KCAARN COCCNC(=O)[C@H]1CC(=O)N(C2CCN(C(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)CC2)C1 ZINC000015864671 553538944 /nfs/dbraw/zinc/53/89/44/553538944.db2.gz HLKMALPVIFPRNK-INIZCTEOSA-N 0 0 504.540 0.867 50 0 KCAARN COCCNC(=O)[C@@H]1CC(=O)N(C2CCN(C(=O)Nc3cc(C(=O)OC)ccc3C(=O)OC)CC2)C1 ZINC000015864672 553538976 /nfs/dbraw/zinc/53/89/76/553538976.db2.gz HLKMALPVIFPRNK-MRXNPFEDSA-N 0 0 504.540 0.867 50 0 KCAARN COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 ZINC000015933596 553542424 /nfs/dbraw/zinc/54/24/24/553542424.db2.gz RZAHLPPSFBTIQZ-UHFFFAOYSA-N 0 0 510.565 0.813 50 0 KCAARN COCCN(C(=O)CSc1nnc(-c2cccc(F)c2)n1N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000015940571 553543185 /nfs/dbraw/zinc/54/31/85/553543185.db2.gz XHRWVYJXIBHTJL-UHFFFAOYSA-N 0 0 506.564 0.658 50 0 KCAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)c(=O)[nH]c1=O ZINC000015940679 553543201 /nfs/dbraw/zinc/54/32/01/553543201.db2.gz FOLHEUSVGCUFIQ-SANMLTNESA-N 0 0 520.546 0.766 50 0 KCAARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c(=O)[nH]c1=O ZINC000015940681 553543257 /nfs/dbraw/zinc/54/32/57/553543257.db2.gz FOLHEUSVGCUFIQ-AREMUKBSSA-N 0 0 520.546 0.766 50 0 KCAARN COc1ccc(S(N)(=O)=O)cc1C(=O)OCCCOC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000015940980 553543416 /nfs/dbraw/zinc/54/34/16/553543416.db2.gz CEPNSSWBVAIZMD-UHFFFAOYSA-N 0 0 502.523 0.403 50 0 KCAARN CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000016010018 553550541 /nfs/dbraw/zinc/55/05/41/553550541.db2.gz CGFGAAIPQWGAJO-UYAOXDASSA-N 0 0 531.722 0.937 50 0 KCAARN CSCC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000016010019 553550509 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/nfs/dbraw/zinc/45/00/60/571450060.db2.gz KCOBDBOFRSKQSA-NEHCWNBQSA-N 0 0 560.350 0.889 50 0 KCAARN COC(=O)CO[C@@H]1[C@H](NC(=O)c2ccc(Br)cc2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O ZINC000137051271 571450058 /nfs/dbraw/zinc/45/00/58/571450058.db2.gz KCOBDBOFRSKQSA-ZTPQHHQPSA-N 0 0 560.350 0.889 50 0 KCAARN O=S1(=O)C[C@H]2N=C(Nc3nc4ccccc4nc3NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)S[C@H]2C1 ZINC000137326081 571450266 /nfs/dbraw/zinc/45/02/66/571450266.db2.gz MFUIOUZBHRNIDQ-LVEBTZEWSA-N 0 0 510.648 0.990 50 0 KCAARN O[C@@H]1[C@@H](O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1O[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O ZINC000137866640 571450703 /nfs/dbraw/zinc/45/07/03/571450703.db2.gz ZVSNVLCFTYGYQP-ZFSXDRMKSA-N 0 0 518.515 0.125 50 0 KCAARN COC(=O)C1=CCC[C@@H]2[C@@]1(C)[C@@H]1C[C@@H](C(=O)O1)[C@@]2(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccoc1 ZINC000137875996 571450589 /nfs/dbraw/zinc/45/05/89/571450589.db2.gz ZXGKLWUOGQDOTD-IYIXDXQLSA-N 0 0 536.574 0.995 50 0 KCAARN COC(=O)C1=CCC[C@@H]2[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C1C(=O)O[C@H](c3ccoc3)C[C@]12C ZINC000145012024 291660108 /nfs/dbraw/zinc/66/01/08/291660108.db2.gz UQBSOXXWYBLSSJ-XVSQQVGKSA-N 0 0 534.558 0.915 50 0 KCAARN CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O ZINC000150344795 562843180 /nfs/dbraw/zinc/84/31/80/562843180.db2.gz HOUZPIDCIQWWLS-QKUYTOGTSA-N 0 0 762.934 0.572 50 0 KCAARN C[C@H](NC(=O)[C@H]([NH3+])Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000150345410 571459893 /nfs/dbraw/zinc/45/98/93/571459893.db2.gz HVAFERGAOGMJBF-RVHYNSKXSA-N 0 0 765.387 0.270 50 0 KCAARN C[C@H](NC(=O)[C@H]([NH3+])Cc1cc(I)c([O-])c(I)c1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO ZINC000150345414 571459869 /nfs/dbraw/zinc/45/98/69/571459869.db2.gz HVAFERGAOGMJBF-IWMITWMQSA-N 0 0 765.387 0.270 50 0 KCAARN 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/nfs/dbraw/zinc/26/53/20/1066265320.db2.gz DHSGBVLGKVGLFT-LLTPQMNRSA-N 0 0 692.749 0.266 50 0 KCAARN Cc1cn(CC(=O)N2CCC3(Cc4cn(nn4)CCCOc4ccc(cc4)CCNC3=O)CC2)c(=O)[nH]c1=O ZINC000952868738 1066265335 /nfs/dbraw/zinc/26/53/35/1066265335.db2.gz SIWWJZDGDXZADD-UHFFFAOYSA-N 0 0 535.605 0.842 50 0 KCAARN COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc4c(c3)N(C)C(=O)CO4)C[C@@H]1NC2=O ZINC000952868829 1066265295 /nfs/dbraw/zinc/26/52/95/1066265295.db2.gz UGWWLRRBSJXILJ-CYFREDJKSA-N 0 0 548.556 0.874 50 0 KCAARN COc1cc2ccc1OCC(=O)NCCCN(C(=O)c1c[nH]cn1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 ZINC000952868862 1066265239 /nfs/dbraw/zinc/26/52/39/1066265239.db2.gz IICUXNPIWKCEJP-NETJKIJISA-N 0 0 671.796 0.685 50 0 KCAARN C[C@@H](O)[C@@H]1NC(=O)[C@@H](C)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000952868954 1066266009 /nfs/dbraw/zinc/26/60/09/1066266009.db2.gz CIPPFNCPPVRDGN-MEROFXMNSA-N 0 0 612.087 0.742 50 0 KCAARN 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/nfs/dbraw/zinc/26/64/01/1066266401.db2.gz KCXPTAXPFRNAJN-KERJZVTGSA-N 0 0 728.851 0.836 50 0 KCAARN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3cc(C(F)(F)F)nn3C)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952869438 1066266492 /nfs/dbraw/zinc/26/64/92/1066266492.db2.gz SVPDJUIBVHHAME-SFUPFVRQSA-N 0 0 831.894 0.065 50 0 KCAARN COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952869445 1066266516 /nfs/dbraw/zinc/26/65/16/1066266516.db2.gz KGUUWUCSJMSZQL-SANMLTNESA-N 0 0 658.716 0.869 50 0 KCAARN CC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952869497 1066266562 /nfs/dbraw/zinc/26/65/62/1066266562.db2.gz MIYXGBMWRGUZTK-LWIMQRDRSA-N 0 0 621.695 0.487 50 0 KCAARN COc1cc2ccc1OCCn1cc(nn1)CCN(CC(=O)N1CCOc3ccccc31)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952869562 1066266360 /nfs/dbraw/zinc/26/63/60/1066266360.db2.gz VBQIBXSPPZZVAB-DPGKKZRPSA-N 0 0 754.845 0.972 50 0 KCAARN CCCC[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952869636 1066266546 /nfs/dbraw/zinc/26/65/46/1066266546.db2.gz XFBAWZYKHMTUGL-VCPHKXHJSA-N 0 0 619.723 0.798 50 0 KCAARN CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCc2cccnc2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O ZINC000952869651 1066266590 /nfs/dbraw/zinc/26/65/90/1066266590.db2.gz XVPSOEUXCRAJLW-VSTDWJMWSA-N 0 0 578.670 0.454 50 0 KCAARN COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)[C@H]1CCC(=O)N1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952869738 1066266602 /nfs/dbraw/zinc/26/66/02/1066266602.db2.gz MGIOFWAYYAOHGW-NFCHJMJDSA-N 0 0 684.795 0.283 50 0 KCAARN Cc1ccc2[nH]c(=O)cc(C(=O)N[C@H]3C[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](c5ccccc5)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N4C3)c2c1 ZINC000952869797 1066266413 /nfs/dbraw/zinc/26/64/13/1066266413.db2.gz PBPHZKWBDHGGJV-JVQAZXIKSA-N 0 0 715.808 0.722 50 0 KCAARN 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