smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)c3cncc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)c3)CC2)cc1 ZINC000000653293 551513165 /nfs/dbraw/zinc/51/31/65/551513165.db2.gz NDTORKHZDKVTKP-UHFFFAOYSA-N 0 0 515.614 3.024 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000000653618 551513193 /nfs/dbraw/zinc/51/31/93/551513193.db2.gz GFZAGALBJGOBJN-ZSJKCPIUSA-N 0 0 549.649 3.382 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000000653619 551513185 /nfs/dbraw/zinc/51/31/85/551513185.db2.gz GFZAGALBJGOBJN-QARYAGPDSA-N 0 0 549.649 3.382 50 10 KGCARN COc1ccc(N2CCN(C(=O)CN(c3cc(C(F)(F)F)ccc3Cl)S(C)(=O)=O)CC2)cc1 ZINC000000659839 551515692 /nfs/dbraw/zinc/51/56/92/551515692.db2.gz NRCFXWFWZZRLQM-UHFFFAOYSA-N 0 0 505.946 3.482 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000000665425 551516957 /nfs/dbraw/zinc/51/69/57/551516957.db2.gz KZANSCFKXXSWQT-XSZPGNIMSA-N 0 0 521.639 3.359 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000000665427 551516970 /nfs/dbraw/zinc/51/69/70/551516970.db2.gz KZANSCFKXXSWQT-LWUPDDLQSA-N 0 0 521.639 3.359 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1OC ZINC000000665429 551517004 /nfs/dbraw/zinc/51/70/04/551517004.db2.gz KZANSCFKXXSWQT-XXMKCSCWSA-N 0 0 521.639 3.359 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1ccccc1OC ZINC000000665431 551516990 /nfs/dbraw/zinc/51/69/90/551516990.db2.gz KZANSCFKXXSWQT-GJFKPFFXSA-N 0 0 521.639 3.359 50 10 KGCARN CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000000677770 551522204 /nfs/dbraw/zinc/52/22/04/551522204.db2.gz WAIBQEVJCOVQIR-ZMIGGIFCSA-N 0 0 519.623 3.180 50 10 KGCARN COc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1Br ZINC000000678666 551522634 /nfs/dbraw/zinc/52/26/34/551522634.db2.gz ASNDJDFCBRTTBE-JYRVWZFOSA-N 0 0 504.284 3.454 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000000708767 551532362 /nfs/dbraw/zinc/53/23/62/551532362.db2.gz FAKJPWSTZLZTRL-LWUPDDLQSA-N 0 0 521.639 3.359 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3O)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000000708770 551532365 /nfs/dbraw/zinc/53/23/65/551532365.db2.gz FAKJPWSTZLZTRL-GJFKPFFXSA-N 0 0 521.639 3.359 50 10 KGCARN CC(NCCN1CCN(C(=O)C(C)C)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000000719680 551536095 /nfs/dbraw/zinc/53/60/95/551536095.db2.gz JJELHJPDANNJHQ-OBGWFSINSA-N 0 0 508.570 3.225 50 10 KGCARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)CC2)cc1 ZINC000001093670 551607343 /nfs/dbraw/zinc/60/73/43/551607343.db2.gz HVMNXHSHIMVPOH-UHFFFAOYSA-N 0 0 522.465 3.207 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000001212318 551625285 /nfs/dbraw/zinc/62/52/85/551625285.db2.gz LYXVPAJXBZBPLQ-MJLBXUHQSA-N 0 0 516.417 3.220 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 ZINC000001249140 551632240 /nfs/dbraw/zinc/63/22/40/551632240.db2.gz APRXEBBBQNLSHG-VXPUYCOJSA-N 0 0 516.501 3.363 50 10 KGCARN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000001301774 551638141 /nfs/dbraw/zinc/63/81/41/551638141.db2.gz WTHNFWNKSTVNBA-SILNSSARSA-N 0 0 507.641 3.251 50 10 KGCARN COc1ccc(CCN2C(=O)[N-]C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C2=O)cc1OC ZINC000001323212 551642247 /nfs/dbraw/zinc/64/22/47/551642247.db2.gz QNAODWWNBCKQRA-HKWRFOASSA-N 0 0 504.543 3.409 50 10 biogenic KGCARN CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1 ZINC000001446994 551674323 /nfs/dbraw/zinc/67/43/23/551674323.db2.gz RFSVRMVGHCQFRK-VVZNPABPSA-N 0 0 515.661 3.281 50 10 KGCARN CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1 ZINC000001446996 551674244 /nfs/dbraw/zinc/67/42/44/551674244.db2.gz RFSVRMVGHCQFRK-IYWFSZBXSA-N 0 0 515.661 3.281 50 10 KGCARN COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3\SC(=S)N(C)C3=O)CC2)cc1 ZINC000001474245 551680662 /nfs/dbraw/zinc/68/06/62/551680662.db2.gz NMXOGBBSTGWNIZ-HKWRFOASSA-N 0 0 507.641 3.169 50 10 KGCARN CCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCC(C(=O)OCC)CC2)SC1=S ZINC000001480713 551681955 /nfs/dbraw/zinc/68/19/55/551681955.db2.gz SQAYVZZYOMRSNJ-JXAWBTAJSA-N 0 0 500.646 3.394 50 10 KGCARN COc1ccccc1N1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000001480718 551681834 /nfs/dbraw/zinc/68/18/34/551681834.db2.gz YMRWSBSRNFYDEM-ZHZULCJRSA-N 0 0 507.641 3.169 50 10 KGCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H](C)CC)C2=O)CC1 ZINC000001480766 551681818 /nfs/dbraw/zinc/68/18/18/551681818.db2.gz ZEGLRFCBMOYPQS-SULWINFOSA-N 0 0 500.646 3.474 50 10 KGCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H](C)CC)C2=O)CC1 ZINC000001480768 551681945 /nfs/dbraw/zinc/68/19/45/551681945.db2.gz ZEGLRFCBMOYPQS-LSVCFVEQSA-N 0 0 500.646 3.474 50 10 KGCARN COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CCN(C)CC3)SC2=S)cc1 ZINC000001481307 551682354 /nfs/dbraw/zinc/68/23/54/551682354.db2.gz JCPLUHLQRKLKLP-STZFKDTASA-N 0 0 521.668 3.165 50 10 KGCARN Cc1ccc2nc(N3CCN(C)CC3)c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(=O)n2c1 ZINC000001481310 551682281 /nfs/dbraw/zinc/68/22/81/551682281.db2.gz SZSJKKUVPBMSLQ-MOSHPQCFSA-N 0 0 509.632 3.295 50 10 KGCARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001481352 551682222 /nfs/dbraw/zinc/68/22/22/551682222.db2.gz KOIQUHIEEPCOIS-ODENVGOISA-N 0 0 535.695 3.080 50 10 KGCARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000001481354 551682685 /nfs/dbraw/zinc/68/26/85/551682685.db2.gz KOIQUHIEEPCOIS-OSEFQUDUSA-N 0 0 535.695 3.080 50 10 KGCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCN(C)CC3)SC2=S)cc1 ZINC000001482216 551682585 /nfs/dbraw/zinc/68/25/85/551682585.db2.gz DPGVBLGSRPFFES-XLNRJJMWSA-N 0 0 535.695 3.207 50 10 KGCARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CCOCC3)SC2=S)cc1 ZINC000001482218 551682590 /nfs/dbraw/zinc/68/25/90/551682590.db2.gz GJGGZSYNCXSCBK-PGMHBOJBSA-N 0 0 522.652 3.292 50 10 KGCARN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000001653135 551688066 /nfs/dbraw/zinc/68/80/66/551688066.db2.gz POUFKWZWHMIGCI-UHFFFAOYSA-N 0 0 502.574 3.205 50 10 KGCARN COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1O ZINC000001776027 551697519 /nfs/dbraw/zinc/69/75/19/551697519.db2.gz DNTSJKCBWBWVLS-CCEZHUSRSA-N 0 0 506.359 3.032 50 10 KGCARN COc1cc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)ccc1O ZINC000001776029 551697526 /nfs/dbraw/zinc/69/75/26/551697526.db2.gz DNTSJKCBWBWVLS-PFONDFGASA-N 0 0 506.359 3.032 50 10 KGCARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)C2=O)cc1 ZINC000001788944 551701326 /nfs/dbraw/zinc/70/13/26/551701326.db2.gz YAONJYDZHVSHKE-KTVWJZFRSA-N 0 0 509.609 3.431 50 10 KGCARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)C2=O)cc1 ZINC000001788949 551701277 /nfs/dbraw/zinc/70/12/77/551701277.db2.gz YAONJYDZHVSHKE-NFFVOIMASA-N 0 0 509.609 3.431 50 10 KGCARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000001816446 551707732 /nfs/dbraw/zinc/70/77/32/551707732.db2.gz VDKUHKZAAOSHCK-FQWPPLDYSA-N 0 0 512.031 3.144 50 10 KGCARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000001816448 551707726 /nfs/dbraw/zinc/70/77/26/551707726.db2.gz VDKUHKZAAOSHCK-RNHBDSLOSA-N 0 0 512.031 3.144 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002049445 551737231 /nfs/dbraw/zinc/73/72/31/551737231.db2.gz HKZSVCHJFYCJLK-MWKGPOOMSA-N 0 0 508.644 3.304 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002049446 551737481 /nfs/dbraw/zinc/73/74/81/551737481.db2.gz HKZSVCHJFYCJLK-OFVJEAJMSA-N 0 0 508.644 3.304 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002049447 551737489 /nfs/dbraw/zinc/73/74/89/551737489.db2.gz HKZSVCHJFYCJLK-VGBYGFDOSA-N 0 0 508.644 3.304 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002049448 551737470 /nfs/dbraw/zinc/73/74/70/551737470.db2.gz HKZSVCHJFYCJLK-RTWFUWSXSA-N 0 0 508.644 3.304 50 10 KGCARN CN1c2ccccc2SC1=c1sc(=C2C(=O)N(c3ccccc3)N=C2Nc2ccccc2)n(C)c1=O ZINC000002054937 551739367 /nfs/dbraw/zinc/73/93/67/551739367.db2.gz DYHMHDFJIALSAF-MQQISXSPSA-N 0 0 511.632 3.378 50 10 KGCARN CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000002059996 551741954 /nfs/dbraw/zinc/74/19/54/551741954.db2.gz WAIBQEVJCOVQIR-OWXSRONMSA-N 0 0 519.623 3.180 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000002075571 551749697 /nfs/dbraw/zinc/74/96/97/551749697.db2.gz HKPCEMCUGNDTBN-CBYYHRJHSA-N 0 0 519.623 3.373 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000002075573 551749713 /nfs/dbraw/zinc/74/97/13/551749713.db2.gz HKPCEMCUGNDTBN-PNZYDNNZSA-N 0 0 519.623 3.373 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000002075681 551749909 /nfs/dbraw/zinc/74/99/09/551749909.db2.gz SZXHGJQBPROBJA-VZIOXZNFSA-N 0 0 512.031 3.418 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\Cc3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000002075683 551749921 /nfs/dbraw/zinc/74/99/21/551749921.db2.gz SZXHGJQBPROBJA-QCHPHUCNSA-N 0 0 512.031 3.418 50 10 KGCARN COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 ZINC000002078476 551750559 /nfs/dbraw/zinc/75/05/59/551750559.db2.gz FFQOTTSRIBXWLV-HAHDFKILSA-N 0 0 515.522 3.420 50 10 KGCARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000002148846 551777482 /nfs/dbraw/zinc/77/74/82/551777482.db2.gz ZYIYMZJIFUFNOH-VVOOWDFBSA-N 0 0 572.481 3.254 50 10 KGCARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000002148853 551777476 /nfs/dbraw/zinc/77/74/76/551777476.db2.gz ZYIYMZJIFUFNOH-JUTHHCEFSA-N 0 0 572.481 3.254 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC ZINC000002177030 551783479 /nfs/dbraw/zinc/78/34/79/551783479.db2.gz XQQAHQYIARMFOO-FOOJEKODSA-N 0 0 521.639 3.272 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC ZINC000002177032 551783488 /nfs/dbraw/zinc/78/34/88/551783488.db2.gz XQQAHQYIARMFOO-FVIVVMBBSA-N 0 0 521.639 3.272 50 10 KGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H]2CCCO2)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002193750 551791540 /nfs/dbraw/zinc/79/15/40/551791540.db2.gz IMPOSTVHAGFZGF-VBNMEBLOSA-N 0 0 522.608 3.416 50 10 KGCARN 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CCN1c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000009694031 553299273 /nfs/dbraw/zinc/29/92/73/553299273.db2.gz IWNGRKVNSBTWRP-UHFFFAOYSA-N 0 0 505.596 3.471 50 10 KGCARN COc1ccc(N2CCN(C(=O)CNC(=O)c3cn(-c4ccccc4OC)c(=O)c4ccccc34)CC2)cc1 ZINC000009777437 553306786 /nfs/dbraw/zinc/30/67/86/553306786.db2.gz GWZZVWUEKGSPEF-UHFFFAOYSA-N 0 0 526.593 3.087 50 10 KGCARN COc1ccc(O)c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c1 ZINC000009972651 553323302 /nfs/dbraw/zinc/32/33/02/553323302.db2.gz RFMPMXLEPCZBKD-XHOYROJHSA-N 0 0 517.376 3.483 50 10 KGCARN CCOC(=O)N1CCN(C(=O)c2sc3ncnc(N4CCN(c5ccc(OC)cc5)CC4)c3c2C)CC1 ZINC000010013161 553325817 /nfs/dbraw/zinc/32/58/17/553325817.db2.gz QBAXJXALXOUIIP-UHFFFAOYSA-N 0 0 524.647 3.249 50 10 KGCARN COc1ccc(N2CCN(c3ncnc4sc(C(=O)N5CCC6(CC5)OCCO6)c(C)c43)CC2)cc1 ZINC000010013165 553325815 /nfs/dbraw/zinc/32/58/15/553325815.db2.gz RMMLXAPVEUJLEP-UHFFFAOYSA-N 0 0 509.632 3.314 50 10 KGCARN O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)NCCCN1CCOCC1 ZINC000012032376 553350256 /nfs/dbraw/zinc/35/02/56/553350256.db2.gz WLHFRJZVUFSBNH-SDXDJHTJSA-N 0 0 512.495 3.269 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCOCCO)nc12 ZINC000012112401 553351448 /nfs/dbraw/zinc/35/14/48/553351448.db2.gz JLFGXAFDRIRYRQ-MNTXUITRSA-N 0 0 510.641 3.386 50 10 KGCARN COc1ccc(CCN2C(=O)/C(=C/c3c(NCCCO)nc4ccc(C)cn4c3=O)SC2=S)cc1 ZINC000012112408 553351489 /nfs/dbraw/zinc/35/14/89/553351489.db2.gz HRCQHSAZCASYOQ-ZHZULCJRSA-N 0 0 510.641 3.250 50 10 KGCARN Cc1ccc(CN2C(=O)/C(=C/c3c(NCCOCCO)nc4c(C)cccn4c3=O)SC2=S)cc1 ZINC000012294103 553356978 /nfs/dbraw/zinc/35/69/78/553356978.db2.gz YNPWJUDWAOSRQB-ZHZULCJRSA-N 0 0 510.641 3.134 50 10 KGCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000012294117 553356986 /nfs/dbraw/zinc/35/69/86/553356986.db2.gz FQYVKKKNTYIXGV-QCHSQVKSSA-N 0 0 502.662 3.244 50 10 KGCARN 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COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)ccc1OCc1ccccc1 ZINC000013779097 553490462 /nfs/dbraw/zinc/49/04/62/553490462.db2.gz LEKBDVJPZJWTCS-XJEZJLPISA-N 0 0 519.583 3.142 50 10 KGCARN CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000013786888 553490788 /nfs/dbraw/zinc/49/07/88/553490788.db2.gz IJSWRMUKAVQFBN-UWCCDQBKSA-N 0 0 520.702 3.018 50 10 KGCARN COCCCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000013811521 553492722 /nfs/dbraw/zinc/49/27/22/553492722.db2.gz DUDGQGDBRPMKJF-HZQOKBKYSA-N 0 0 510.641 3.386 50 10 KGCARN COCCCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000013811522 553492651 /nfs/dbraw/zinc/49/26/51/553492651.db2.gz DUDGQGDBRPMKJF-QIYXJHPLSA-N 0 0 510.641 3.386 50 10 KGCARN COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC ZINC000013942492 553496871 /nfs/dbraw/zinc/49/68/71/553496871.db2.gz RCAIMKUWEFFXJY-UHFFFAOYSA-N 0 0 519.348 3.358 50 10 KGCARN 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516.417 3.220 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C ZINC000015935490 553542823 /nfs/dbraw/zinc/54/28/23/553542823.db2.gz LRBWAAWLOYDEEE-XYSCVJGBSA-N 0 0 514.585 3.083 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccc(C)cc1 ZINC000015936105 553542852 /nfs/dbraw/zinc/54/28/52/553542852.db2.gz DJVSZBKBQLBXHW-CYPXAJCBSA-N 0 0 514.585 3.083 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccco1 ZINC000015936881 553543097 /nfs/dbraw/zinc/54/30/97/553543097.db2.gz RCWFRFIVBPIXNV-OLKKAHHKSA-N 0 0 516.557 3.155 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OC(=O)c1ccco1 ZINC000015936891 553543086 /nfs/dbraw/zinc/54/30/86/553543086.db2.gz RAQFMTVMAYXSFG-BTHBKKPGSA-N 0 0 516.557 3.297 50 10 KGCARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1OC ZINC000016036761 1059539551 /nfs/dbraw/zinc/53/95/51/1059539551.db2.gz YYYRHORPWVAFHM-FYNNQVSNSA-N 0 0 525.652 3.103 50 10 KGCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(C)(=O)=O)CC2)cc1 ZINC000016217025 553556979 /nfs/dbraw/zinc/55/69/79/553556979.db2.gz CWNIOXIJGSJCRA-UHFFFAOYSA-N 0 0 505.946 3.482 50 10 KGCARN COc1ccc(N2CCN(C(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000016217028 553557047 /nfs/dbraw/zinc/55/70/47/553557047.db2.gz ZGRUGSNQMIJVMY-UHFFFAOYSA-N 0 0 525.627 3.257 50 10 KGCARN COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000016426570 553563191 /nfs/dbraw/zinc/56/31/91/553563191.db2.gz YZQYUHNOKUDJDV-UHFFFAOYSA-N 0 0 513.591 3.387 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NCCN3CCOCC3)nc12 ZINC000016699726 553574102 /nfs/dbraw/zinc/57/41/02/553574102.db2.gz KZFVRDKUEPEZRW-PGMHBOJBSA-N 0 0 521.668 3.148 50 10 KGCARN CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701089 553574782 /nfs/dbraw/zinc/57/47/82/553574782.db2.gz CIVSOJIIYMUIKW-JFPYRBRCSA-N 0 0 501.678 3.137 50 10 KGCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701092 553574750 /nfs/dbraw/zinc/57/47/50/553574750.db2.gz CIVSOJIIYMUIKW-STZPCZCHSA-N 0 0 501.678 3.137 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(NCCN3CCOCC3)nc12 ZINC000016701095 553574726 /nfs/dbraw/zinc/57/47/26/553574726.db2.gz XQKLCMVAMFUGOI-SILNSSARSA-N 0 0 513.689 3.281 50 10 KGCARN CCCCCN1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000016701107 553574719 /nfs/dbraw/zinc/57/47/19/553574719.db2.gz NZUZRWRIYWQMTQ-MNDPQUGUSA-N 0 0 501.678 3.138 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)NCCc1ccccc1 ZINC000016730834 553576714 /nfs/dbraw/zinc/57/67/14/553576714.db2.gz GFIMEGOFGYOOJD-KYAFNBKBSA-N 0 0 507.637 3.143 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)NCCc1ccccc1 ZINC000016730838 553576708 /nfs/dbraw/zinc/57/67/08/553576708.db2.gz GFIMEGOFGYOOJD-LINNUKDLSA-N 0 0 507.637 3.143 50 10 KGCARN 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CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016750908 553580644 /nfs/dbraw/zinc/58/06/44/553580644.db2.gz MSXIFRCOKYQEKV-SQFNAUOLSA-N 0 0 501.678 3.137 50 10 KGCARN CC[C@H](C)N1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S ZINC000016750911 553580613 /nfs/dbraw/zinc/58/06/13/553580613.db2.gz MSXIFRCOKYQEKV-FJSNCCPHSA-N 0 0 501.678 3.137 50 10 KGCARN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)cc1 ZINC000016805494 553583061 /nfs/dbraw/zinc/58/30/61/553583061.db2.gz CBGBLBWVNWCXNA-LHBRDVBXSA-N 0 0 511.669 3.333 50 10 KGCARN CN1C(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000016957364 553585178 /nfs/dbraw/zinc/58/51/78/553585178.db2.gz OWYGARKGVCYZKJ-GRSHGNNSSA-N 0 0 502.390 3.468 50 10 KGCARN CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000017357018 553594240 /nfs/dbraw/zinc/59/42/40/553594240.db2.gz DIWSJLNZNUDKKR-UHFFFAOYSA-N 0 0 538.670 3.167 50 10 KGCARN 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KGCARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(N4CCN(Cc5ccccc5)CC4)=NC3=O)o2)cc1 ZINC000019927953 553634317 /nfs/dbraw/zinc/63/43/17/553634317.db2.gz WTYCEMGKJOQGTN-XQNSMLJCSA-N 0 0 508.625 3.382 50 10 KGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCN2CCOCC2)SC(=S)N1Cc1ccccc1 ZINC000020029539 553664081 /nfs/dbraw/zinc/66/40/81/553664081.db2.gz XXINVMBFJAVTQR-FXBPSFAMSA-N 0 0 521.668 3.230 50 10 KGCARN COc1ccc(N2CCN(C(=O)c3cnc(N4CCN(c5ncccn5)CC4)c4ccccc34)CC2)cc1 ZINC000020104042 553688115 /nfs/dbraw/zinc/68/81/15/553688115.db2.gz TVNDYTSGKMEHDB-UHFFFAOYSA-N 0 0 509.614 3.322 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccccc1 ZINC000020205616 553606778 /nfs/dbraw/zinc/60/67/78/553606778.db2.gz OEDWBQVRVKZUOU-YHBINRDGSA-N 0 0 514.585 3.164 50 10 KGCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCOc1ccc(C)cc1 ZINC000020205624 553606767 /nfs/dbraw/zinc/60/67/67/553606767.db2.gz XLJVMXXVRWDHPP-WPTKKBASSA-N 0 0 514.585 3.083 50 10 KGCARN 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CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4Cl)cc3)C(=N)N21 ZINC000020205931 553607042 /nfs/dbraw/zinc/60/70/42/553607042.db2.gz YWJPNOGOLRPWJM-OPAADGBVSA-N 0 0 504.977 3.419 50 10 KGCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCCOc1ccccc1 ZINC000020206028 553607101 /nfs/dbraw/zinc/60/71/01/553607101.db2.gz NLGQUOFASYVSEU-YHBINRDGSA-N 0 0 514.585 3.164 50 10 KGCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OCCSc1ccccc1 ZINC000020206084 553607099 /nfs/dbraw/zinc/60/70/99/553607099.db2.gz QZDOFIBZBDTZDF-OMLAYDHKSA-N 0 0 516.626 3.488 50 10 KGCARN COc1ccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1 ZINC000020206098 553607016 /nfs/dbraw/zinc/60/70/16/553607016.db2.gz CZFJVFRMLZCQRV-FBIWUZAXSA-N 0 0 514.585 3.164 50 10 KGCARN COc1ccccc1OCCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 ZINC000020206136 553607026 /nfs/dbraw/zinc/60/70/26/553607026.db2.gz CRDCMNZPAVMBJG-GETDDEKSSA-N 0 0 514.585 3.164 50 10 KGCARN COc1cccc(OCCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c1 ZINC000020206145 553607082 /nfs/dbraw/zinc/60/70/82/553607082.db2.gz XDWNSZAHWZABSZ-RYEIUNSYSA-N 0 0 514.585 3.164 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1cccc(C)c1 ZINC000020206229 553607282 /nfs/dbraw/zinc/60/72/82/553607282.db2.gz HPIGLSXSJIMDNV-MLDLNWIHSA-N 0 0 512.569 3.234 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000020206232 553607317 /nfs/dbraw/zinc/60/73/17/553607317.db2.gz VUHWNSHGDWACJO-MLDLNWIHSA-N 0 0 512.569 3.234 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000020206235 553607280 /nfs/dbraw/zinc/60/72/80/553607280.db2.gz IIMQYVRDTPKJHI-ISFIWZGBSA-N 0 0 516.532 3.065 50 10 KGCARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccccc1F ZINC000020206244 553607302 /nfs/dbraw/zinc/60/73/02/553607302.db2.gz KGPSSDJHLSSNQV-JCMDWAABSA-N 0 0 516.532 3.065 50 10 KGCARN 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CCc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5N=C(C6CC6)SC5=NC4=O)cc3)cc2=O)s1 ZINC000020332143 553639805 /nfs/dbraw/zinc/63/98/05/553639805.db2.gz CPIADTBZEVSXDQ-UOIDATNWSA-N 0 0 505.585 3.322 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2O)[NH2+][C@@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000020547620 553671337 /nfs/dbraw/zinc/67/13/37/553671337.db2.gz PICRDHODHPRNLG-VVEDBRRQSA-N 0 0 511.534 3.398 50 10 KGCARN COc1ccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([N+](=O)[O-])c3)CC2)cc1 ZINC000020663247 553685910 /nfs/dbraw/zinc/68/59/10/553685910.db2.gz IBDQKYMNNJHMFP-IRLDBZIGSA-N 0 0 529.597 3.351 50 10 KGCARN CCN1c2ccc(OC)cc2C=C/C1=C\c1sc2ccc(OC)cc2[n+]1C[C@@H](O)CS(=O)(=O)[O-] ZINC000020806153 553698867 /nfs/dbraw/zinc/69/88/67/553698867.db2.gz SHCGOPWHUDXSGG-GOSISDBHSA-O 0 0 503.622 3.349 50 10 KGCARN CCN1c2ccc(OC)cc2C=C/C1=C\c1sc2ccc(OC)cc2[n+]1C[C@H](O)CS(=O)(=O)[O-] ZINC000020806156 553698895 /nfs/dbraw/zinc/69/88/95/553698895.db2.gz SHCGOPWHUDXSGG-SFHVURJKSA-O 0 0 503.622 3.349 50 10 KGCARN CCOc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 ZINC000022698783 553749998 /nfs/dbraw/zinc/74/99/98/553749998.db2.gz LEZCEXWCOCANDL-UHFFFAOYSA-N 0 0 506.603 3.225 50 10 KGCARN CCOc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000022698785 553749926 /nfs/dbraw/zinc/74/99/26/553749926.db2.gz NXTRRADZDAAEEJ-UHFFFAOYSA-N 0 0 506.603 3.225 50 10 KGCARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)cc1 ZINC000022698793 553749981 /nfs/dbraw/zinc/74/99/81/553749981.db2.gz VBHFRBAERFFAGD-UHFFFAOYSA-N 0 0 504.587 3.029 50 10 KGCARN CCOC(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc(OC)cc3)CC2)c2cc(NC(=O)CC)ccc21 ZINC000023451899 553782532 /nfs/dbraw/zinc/78/25/32/553782532.db2.gz UDQHBAOLPKGAKH-UHFFFAOYSA-N 0 0 520.586 3.093 50 10 KGCARN COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000025183959 553805846 /nfs/dbraw/zinc/80/58/46/553805846.db2.gz SAEYMHKDUKDORC-UHFFFAOYSA-N 0 0 505.604 3.355 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(C)CC3)nc12 ZINC000025760186 571360677 /nfs/dbraw/zinc/36/06/77/571360677.db2.gz IZVONCKANYUWQM-HEHNFIMWSA-N 0 0 505.669 3.199 50 10 KGCARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCC3(CC2)OCCO3)SC1=S ZINC000026779560 553821002 /nfs/dbraw/zinc/82/10/02/553821002.db2.gz DXDJTDXNDWRGCW-SDXDJHTJSA-N 0 0 500.646 3.348 50 10 KGCARN CN(C)S(=O)(=O)c1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000026841181 553821593 /nfs/dbraw/zinc/82/15/93/553821593.db2.gz ABILUEZMYWTZOJ-JWGURIENSA-N 0 0 523.640 3.092 50 10 KGCARN N=C1S/C(=C\c2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)C(=O)N1c1ccc(F)cc1 ZINC000027533500 553832364 /nfs/dbraw/zinc/83/23/64/553832364.db2.gz CKZFMTMRFXEQRD-WJEPFGLZSA-N 0 0 513.551 3.463 50 10 KGCARN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2)CC1 ZINC000029747450 553847578 /nfs/dbraw/zinc/84/75/78/553847578.db2.gz FKXOZWMCMFDTPP-UHFFFAOYSA-N 0 0 547.589 3.177 50 10 KGCARN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000029747548 553847943 /nfs/dbraw/zinc/84/79/43/553847943.db2.gz NTYDPMDFUBXRQU-HMAPJEAMSA-N 0 0 549.678 3.275 50 10 KGCARN COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1 ZINC000032193833 553866908 /nfs/dbraw/zinc/86/69/08/553866908.db2.gz FFQOTTSRIBXWLV-HZHRSRAPSA-N 0 0 515.522 3.420 50 10 KGCARN COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)Nc4cccc(C)c4)c3)CC2)cc1 ZINC000032910081 553875656 /nfs/dbraw/zinc/87/56/56/553875656.db2.gz RUHJWSQTOGXLCZ-UHFFFAOYSA-N 0 0 523.611 3.310 50 10 KGCARN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000033248662 553911721 /nfs/dbraw/zinc/91/17/21/553911721.db2.gz WTHNFWNKSTVNBA-CAPFRKAQSA-N 0 0 507.641 3.251 50 10 KGCARN COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(C)C3=O)CC2)cc1 ZINC000033341287 553921857 /nfs/dbraw/zinc/92/18/57/553921857.db2.gz NMXOGBBSTGWNIZ-HMMYKYKNSA-N 0 0 507.641 3.169 50 10 KGCARN COC(=O)C1=C(C(=O)OC)SC(=C2c3cc(OC)ccc3N(C(=O)CN3C(=O)CCC3=O)C(C)(C)C2=S)S1 ZINC000033353558 553925886 /nfs/dbraw/zinc/92/58/86/553925886.db2.gz MBNGCCFGTAHIMZ-UHFFFAOYSA-N 0 0 576.674 3.046 50 10 KGCARN CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSCCSCc1[nH]c(=O)[nH]c1C(=O)CCCCC(=O)OCC ZINC000033354780 553931231 /nfs/dbraw/zinc/93/12/31/553931231.db2.gz JKXMXIMZIVKAIL-UHFFFAOYSA-N 0 0 598.744 3.498 50 10 KGCARN O=C(Cc1ccccc1)N1CCN(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1 ZINC000033355136 553933244 /nfs/dbraw/zinc/93/32/44/553933244.db2.gz URZYSFKOBPYMST-HPNDGRJYSA-N 0 0 538.608 3.206 50 10 KGCARN COc1ccc(N2CCN(c3cc(N4CCN(S(=O)(=O)c5ccccc5)CC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000033355328 553934260 /nfs/dbraw/zinc/93/42/60/553934260.db2.gz DWUHSWXKZJNQCV-UHFFFAOYSA-N 0 0 537.642 3.441 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1cccc(Cl)c1 ZINC000033355351 553934228 /nfs/dbraw/zinc/93/42/28/553934228.db2.gz ORDHZJVAUPAUKA-MVZUJROASA-N 0 0 548.067 3.084 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1cccc(Cl)c1 ZINC000033355353 553934142 /nfs/dbraw/zinc/93/41/42/553934142.db2.gz ORDHZJVAUPAUKA-DNTCVELPSA-N 0 0 548.067 3.084 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2ccccc21)Nc1cccc(Br)c1 ZINC000033355356 553934146 /nfs/dbraw/zinc/93/41/46/553934146.db2.gz MJWUSGWBAJJMFR-VXPUYCOJSA-N 0 0 527.400 3.107 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1cccc(Br)c1 ZINC000033355358 553934255 /nfs/dbraw/zinc/93/42/55/553934255.db2.gz MBPBXGMZEHSWAG-MVZUJROASA-N 0 0 592.518 3.193 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1cccc(Br)c1 ZINC000033355359 553934158 /nfs/dbraw/zinc/93/41/58/553934158.db2.gz MBPBXGMZEHSWAG-DNTCVELPSA-N 0 0 592.518 3.193 50 10 KGCARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000033356303 553940268 /nfs/dbraw/zinc/94/02/68/553940268.db2.gz DMGXMBAWPXWTBP-WMYZHHRISA-N 0 0 518.960 3.189 50 10 KGCARN CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)c(Br)c3)C(=N)N21 ZINC000033356304 553940262 /nfs/dbraw/zinc/94/02/62/553940262.db2.gz TZWYIKLUQZEUSF-UCSNHUBVSA-N 0 0 533.385 3.290 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(Cl)c1OC(=O)c1cccs1 ZINC000033356311 553940340 /nfs/dbraw/zinc/94/03/40/553940340.db2.gz NUDDEGOXOCVJFQ-KGUSFBOQSA-N 0 0 524.989 3.251 50 10 KGCARN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(Br)c3)C2=N)S1 ZINC000033356312 553940284 /nfs/dbraw/zinc/94/02/84/553940284.db2.gz PSLJPBGVRNGGBF-LMFUVNESSA-N 0 0 539.414 3.351 50 10 KGCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(Br)c3)C2=N)S1 ZINC000033356313 553940287 /nfs/dbraw/zinc/94/02/87/553940287.db2.gz URVOMQSDEUEVQI-PZRDSRLZSA-N 0 0 537.373 3.273 50 10 KGCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356479 553941783 /nfs/dbraw/zinc/94/17/83/553941783.db2.gz QEIKSQFMJIFCMS-BCHFMIIMSA-N 0 0 536.654 3.170 50 10 KGCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356482 553942087 /nfs/dbraw/zinc/94/20/87/553942087.db2.gz QEIKSQFMJIFCMS-NIYFSFCBSA-N 0 0 536.654 3.170 50 10 KGCARN COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356484 553942091 /nfs/dbraw/zinc/94/20/91/553942091.db2.gz QEIKSQFMJIFCMS-SIBVEZHUSA-N 0 0 536.654 3.170 50 10 KGCARN COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000033356486 553942029 /nfs/dbraw/zinc/94/20/29/553942029.db2.gz QEIKSQFMJIFCMS-AFMDSPMNSA-N 0 0 536.654 3.170 50 10 KGCARN Cc1nn2c(nc(COc3ccc(/C=C4\C(=N)N5N=C(c6ccco6)SC5=NC4=O)cc3)cc2=O)s1 ZINC000033356545 553942332 /nfs/dbraw/zinc/94/23/32/553942332.db2.gz KLCFNRSBGQCFDF-UOIDATNWSA-N 0 0 517.552 3.299 50 10 KGCARN O=C(Cn1nnc2ccccc21)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1 ZINC000033356979 553946081 /nfs/dbraw/zinc/94/60/81/553946081.db2.gz AIZBGKGPPSZVBG-VVFBEHOQSA-N 0 0 598.660 3.066 50 10 KGCARN O=C(Cn1nnc2ccccc21)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1 ZINC000033356980 553946076 /nfs/dbraw/zinc/94/60/76/553946076.db2.gz AIZBGKGPPSZVBG-FKAPRUDGSA-N 0 0 598.660 3.066 50 10 KGCARN O=C(Cn1nnc2ccccc21)N(c1ccc2c(c1)OCO2)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(N2CCOCC2)cc1 ZINC000033356983 553946049 /nfs/dbraw/zinc/94/60/49/553946049.db2.gz AIZBGKGPPSZVBG-OOWIMERYSA-N 0 0 598.660 3.066 50 10 KGCARN O=C(Cn1nnc2ccccc21)N(c1ccc2c(c1)OCO2)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(N2CCOCC2)cc1 ZINC000033356986 553946115 /nfs/dbraw/zinc/94/61/15/553946115.db2.gz AIZBGKGPPSZVBG-NJHZRGNWSA-N 0 0 598.660 3.066 50 10 KGCARN Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4cccc(C)c4nc3N3CCN(C)CC3)SC2=S)cc1 ZINC000033361427 553957371 /nfs/dbraw/zinc/95/73/71/553957371.db2.gz FCPGJOKIHPXTQP-RCCKNPSSSA-N 0 0 505.669 3.465 50 10 KGCARN CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(C)=NN(c2ccc(Cl)cc2)C1=O ZINC000033371316 553957632 /nfs/dbraw/zinc/95/76/32/553957632.db2.gz GBYPMZNKPBDSFP-CBAIGBLSSA-N 0 0 513.044 3.473 50 10 KGCARN CC(C)C(=O)N1CCN(CCNC=C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)CC1 ZINC000033428843 553959609 /nfs/dbraw/zinc/95/96/09/553959609.db2.gz JPHLZABCUSUDKH-UZYVYHOESA-N 0 0 502.644 3.321 50 10 KGCARN COc1ccc(N2CCN(CC(=O)NCCN3C(=O)S/C(=C/c4ccccc4Cl)C3=O)CC2)cc1 ZINC000033496261 1059552505 /nfs/dbraw/zinc/55/25/05/1059552505.db2.gz PGYOTCDOXSYVKG-CJLVFECKSA-N 0 0 515.035 3.323 50 10 KGCARN CCCCN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000033775140 553972955 /nfs/dbraw/zinc/97/29/55/553972955.db2.gz JBZVPKMYPZMIGM-KNTRCKAVSA-N 0 0 501.678 3.138 50 10 KGCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@@H](C)C2)SC1=S ZINC000033896941 553976051 /nfs/dbraw/zinc/97/60/51/553976051.db2.gz FQYVKKKNTYIXGV-PHGQOVGDSA-N 0 0 502.662 3.244 50 10 KGCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)O[C@H](C)C2)SC1=S ZINC000033896942 553976143 /nfs/dbraw/zinc/97/61/43/553976143.db2.gz FQYVKKKNTYIXGV-JQXMUZPYSA-N 0 0 502.662 3.244 50 10 KGCARN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000033924380 553976852 /nfs/dbraw/zinc/97/68/52/553976852.db2.gz WAIBQEVJCOVQIR-ZDQFFALBSA-N 0 0 519.623 3.180 50 10 KGCARN CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000033924382 553976784 /nfs/dbraw/zinc/97/67/84/553976784.db2.gz WAIBQEVJCOVQIR-QKSFETHESA-N 0 0 519.623 3.180 50 10 KGCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000035960459 554108347 /nfs/dbraw/zinc/10/83/47/554108347.db2.gz HJVSYUWHQDAZNW-MHZLTWQESA-N 0 0 505.663 3.362 50 10 KGCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000035960460 554108356 /nfs/dbraw/zinc/10/83/56/554108356.db2.gz HJVSYUWHQDAZNW-HHHXNRCGSA-N 0 0 505.663 3.362 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@H](c2ccccc2)C1 ZINC000035960597 554108517 /nfs/dbraw/zinc/10/85/17/554108517.db2.gz PLIWVLKVYVKQKM-DEOSSOPVSA-N 0 0 505.644 3.239 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@@H](c2ccccc2)C1 ZINC000035960598 554108592 /nfs/dbraw/zinc/10/85/92/554108592.db2.gz PLIWVLKVYVKQKM-XMMPIXPASA-N 0 0 505.644 3.239 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@H]2c2ccccc2)cc1 ZINC000035960599 554108538 /nfs/dbraw/zinc/10/85/38/554108538.db2.gz PPYKCUHCDVDXGW-NDEPHWFRSA-N 0 0 529.641 3.186 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@@H]2c2ccccc2)cc1 ZINC000035960600 554108578 /nfs/dbraw/zinc/10/85/78/554108578.db2.gz PPYKCUHCDVDXGW-MUUNZHRXSA-N 0 0 529.641 3.186 50 10 KGCARN Cc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1 ZINC000035960661 554108575 /nfs/dbraw/zinc/10/85/75/554108575.db2.gz BVDDJKFXDPCMKD-VWLOTQADSA-N 0 0 508.667 3.154 50 10 KGCARN Cc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1 ZINC000035960662 554108595 /nfs/dbraw/zinc/10/85/95/554108595.db2.gz BVDDJKFXDPCMKD-RUZDIDTESA-N 0 0 508.667 3.154 50 10 KGCARN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035962861 554110997 /nfs/dbraw/zinc/11/09/97/554110997.db2.gz WIIWGYMQFGVUQB-DEOSSOPVSA-N 0 0 500.043 3.173 50 10 KGCARN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035962863 554111065 /nfs/dbraw/zinc/11/10/65/554111065.db2.gz WIIWGYMQFGVUQB-XMMPIXPASA-N 0 0 500.043 3.173 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)[C@H](c2ccc(Cl)cc2)C1 ZINC000035962865 554111004 /nfs/dbraw/zinc/11/10/04/554111004.db2.gz QCYDTXIEMAWKJM-VWLOTQADSA-N 0 0 512.054 3.317 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000035962868 554111008 /nfs/dbraw/zinc/11/10/08/554111008.db2.gz QCYDTXIEMAWKJM-RUZDIDTESA-N 0 0 512.054 3.317 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@H](c2ccc(F)cc2)C1 ZINC000035962922 554111069 /nfs/dbraw/zinc/11/10/69/554111069.db2.gz QVVZYQJFVINTKV-DEOSSOPVSA-N 0 0 523.634 3.378 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)[C@@H](c2ccc(F)cc2)C1 ZINC000035962925 554111011 /nfs/dbraw/zinc/11/10/11/554111011.db2.gz QVVZYQJFVINTKV-XMMPIXPASA-N 0 0 523.634 3.378 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)[C@H](c2ccc(F)cc2)C1 ZINC000035962936 554111049 /nfs/dbraw/zinc/11/10/49/554111049.db2.gz FHCHOSNIDJGEHK-VWLOTQADSA-N 0 0 511.642 3.439 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)[C@@H](c2ccc(F)cc2)C1 ZINC000035962938 554110964 /nfs/dbraw/zinc/11/09/64/554110964.db2.gz FHCHOSNIDJGEHK-RUZDIDTESA-N 0 0 511.642 3.439 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)[C@H](c2ccc(F)cc2)C1 ZINC000035962939 554111038 /nfs/dbraw/zinc/11/10/38/554111038.db2.gz AMZXRGAVFPNRAU-SANMLTNESA-N 0 0 509.626 3.193 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)[C@@H](c2ccc(F)cc2)C1 ZINC000035962942 554111288 /nfs/dbraw/zinc/11/12/88/554111288.db2.gz AMZXRGAVFPNRAU-AREMUKBSSA-N 0 0 509.626 3.193 50 10 KGCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)CC(C)(C)C ZINC000035962987 554111261 /nfs/dbraw/zinc/11/12/61/554111261.db2.gz VPAMCFMPWQZPKQ-VWLOTQADSA-N 0 0 523.678 3.308 50 10 KGCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)CC(C)(C)C ZINC000035962989 554111301 /nfs/dbraw/zinc/11/13/01/554111301.db2.gz VPAMCFMPWQZPKQ-RUZDIDTESA-N 0 0 523.678 3.308 50 10 KGCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C1CCCC1 ZINC000035962991 554111271 /nfs/dbraw/zinc/11/12/71/554111271.db2.gz RLCSXMZVGMZVDH-SANMLTNESA-N 0 0 521.662 3.062 50 10 KGCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C1CCCC1 ZINC000035962994 554111262 /nfs/dbraw/zinc/11/12/62/554111262.db2.gz RLCSXMZVGMZVDH-AREMUKBSSA-N 0 0 521.662 3.062 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@H](c2ccc(Cl)cc2)C1 ZINC000035963484 554111811 /nfs/dbraw/zinc/11/18/11/554111811.db2.gz CSTFZYOARCXWIE-DEOSSOPVSA-N 0 0 529.085 3.499 50 10 KGCARN Cn1cccc1C1=NN(C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)[C@@H](c2ccc(Cl)cc2)C1 ZINC000035963487 554111775 /nfs/dbraw/zinc/11/17/75/554111775.db2.gz CSTFZYOARCXWIE-XMMPIXPASA-N 0 0 529.085 3.499 50 10 KGCARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035963494 554111809 /nfs/dbraw/zinc/11/18/09/554111809.db2.gz RZRQTWOOXUXNRN-DEOSSOPVSA-N 0 0 515.058 3.108 50 10 KGCARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035963496 554111787 /nfs/dbraw/zinc/11/17/87/554111787.db2.gz RZRQTWOOXUXNRN-XMMPIXPASA-N 0 0 515.058 3.108 50 10 KGCARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035963498 554111799 /nfs/dbraw/zinc/11/17/99/554111799.db2.gz NSAOHJKAQBRDLZ-DEOSSOPVSA-N 0 0 515.058 3.110 50 10 KGCARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035963500 554111781 /nfs/dbraw/zinc/11/17/81/554111781.db2.gz NSAOHJKAQBRDLZ-XMMPIXPASA-N 0 0 515.058 3.110 50 10 KGCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1 ZINC000035963711 554112015 /nfs/dbraw/zinc/11/20/15/554112015.db2.gz QYPRXNZMXXAQIA-SANMLTNESA-N 0 0 523.678 3.308 50 10 KGCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)CC(C)(C)C)cc1 ZINC000035963714 554112019 /nfs/dbraw/zinc/11/20/19/554112019.db2.gz QYPRXNZMXXAQIA-AREMUKBSSA-N 0 0 523.678 3.308 50 10 KGCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000035963716 554112004 /nfs/dbraw/zinc/11/20/04/554112004.db2.gz VCKYJNXFVULRLL-MHZLTWQESA-N 0 0 521.662 3.062 50 10 KGCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)cc1 ZINC000035963720 554111996 /nfs/dbraw/zinc/11/19/96/554111996.db2.gz VCKYJNXFVULRLL-HHHXNRCGSA-N 0 0 521.662 3.062 50 10 KGCARN COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)o1 ZINC000036040935 554150800 /nfs/dbraw/zinc/15/08/00/554150800.db2.gz UUKXPMRXVJZOEZ-UHFFFAOYSA-N 0 0 527.647 3.220 50 10 KGCARN CCN(CC)c1ccc(CN(C(=O)COC)C2CC2)c(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000037422505 554243203 /nfs/dbraw/zinc/24/32/03/554243203.db2.gz OIJGXKHSWNRXLD-UHFFFAOYSA-N 0 0 503.621 3.396 50 10 KGCARN CCOc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1cccc(OC)c1 ZINC000038143338 554265448 /nfs/dbraw/zinc/26/54/48/554265448.db2.gz JBNCBYMKWYSPET-SCORJZKRSA-N 0 0 544.611 3.173 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C ZINC000038143339 554265385 /nfs/dbraw/zinc/26/53/85/554265385.db2.gz FTOHXGMCTGFPPF-UXMLFEQVSA-N 0 0 544.611 3.091 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1cccc(C)c1 ZINC000038143340 554265364 /nfs/dbraw/zinc/26/53/64/554265364.db2.gz RJKYTISDIZTJES-LECIVKJOSA-N 0 0 544.611 3.091 50 10 KGCARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccc(C)cc1 ZINC000038143341 554265368 /nfs/dbraw/zinc/26/53/68/554265368.db2.gz JVELBKJSYNGPNU-LECIVKJOSA-N 0 0 544.611 3.091 50 10 KGCARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C2=N)S1 ZINC000038143342 554265445 /nfs/dbraw/zinc/26/54/45/554265445.db2.gz SABLVGCJQFCQSE-SCORJZKRSA-N 0 0 544.611 3.173 50 10 KGCARN COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1 ZINC000038152306 554272496 /nfs/dbraw/zinc/27/24/96/554272496.db2.gz ZEGYMBYPPIQULY-UHFFFAOYSA-N 0 0 539.610 3.010 50 10 KGCARN CCOCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)O[C@@H](C)C2)SC1=S ZINC000039716367 554279670 /nfs/dbraw/zinc/27/96/70/554279670.db2.gz FQYVKKKNTYIXGV-AKOHYNGRSA-N 0 0 502.662 3.244 50 10 KGCARN Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000040221217 554283208 /nfs/dbraw/zinc/28/32/08/554283208.db2.gz ZJQHDKWLHHIICK-PWDRBQJJSA-N 0 0 513.622 3.184 50 10 KGCARN Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000040221219 554283194 /nfs/dbraw/zinc/28/31/94/554283194.db2.gz ZJQHDKWLHHIICK-BRYHAGSVSA-N 0 0 513.622 3.184 50 10 KGCARN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)cc21 ZINC000040450328 554285184 /nfs/dbraw/zinc/28/51/84/554285184.db2.gz PMPDYTBPKGAWBM-UHFFFAOYSA-N 0 0 508.438 3.268 50 10 KGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)C3CC3)CC2)cc1 ZINC000040450495 554285526 /nfs/dbraw/zinc/28/55/26/554285526.db2.gz PFHYFVLBECOICR-UHFFFAOYSA-N 0 0 520.449 3.268 50 10 KGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)C[C@@H](C)N4C(C)=O)CC2)cc1 ZINC000040450707 554285634 /nfs/dbraw/zinc/28/56/34/554285634.db2.gz JKOPYDCSROVYBD-OAHLLOKOSA-N 0 0 508.438 3.266 50 10 KGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)C[C@H](C)N4C(C)=O)CC2)cc1 ZINC000040450708 554285699 /nfs/dbraw/zinc/28/56/99/554285699.db2.gz JKOPYDCSROVYBD-HNNXBMFYSA-N 0 0 508.438 3.266 50 10 KGCARN CCc1nn2c(nc(COc3ccc(/C=C4/C(=N)N5C(C)=CSC5=NC4=O)cc3OC)cc2=O)s1 ZINC000049690422 554324463 /nfs/dbraw/zinc/32/44/63/554324463.db2.gz PPFOKBBRMOHTLL-AVBZKNHISA-N 0 0 508.585 3.468 50 10 KGCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946043 554351475 /nfs/dbraw/zinc/35/14/75/554351475.db2.gz DIDANSUZBPRRFX-DEOSSOPVSA-N 0 0 511.022 3.280 50 10 KGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3ccc(Cl)cc3)c3ccco3)CC2)cc1 ZINC000056946045 554351396 /nfs/dbraw/zinc/35/13/96/554351396.db2.gz DIDANSUZBPRRFX-XMMPIXPASA-N 0 0 511.022 3.280 50 10 KGCARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1 ZINC000056946170 554351597 /nfs/dbraw/zinc/35/15/97/554351597.db2.gz FYZWYPVDBTWATI-SANMLTNESA-N 0 0 515.614 3.108 50 10 KGCARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCc3c[nH]c4ccccc34)c3ccco3)CC2)cc1 ZINC000056946172 554351656 /nfs/dbraw/zinc/35/16/56/554351656.db2.gz FYZWYPVDBTWATI-AREMUKBSSA-N 0 0 515.614 3.108 50 10 KGCARN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000057050677 554351976 /nfs/dbraw/zinc/35/19/76/554351976.db2.gz FLABGOHZTSNTJE-UHFFFAOYSA-N 0 0 501.381 3.486 50 10 KGCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000064953193 554520957 /nfs/dbraw/zinc/52/09/57/554520957.db2.gz OHMYDCKKRMVHHZ-LJAQVGFWSA-N 0 0 516.646 3.128 50 10 KGCARN CCCN1C(=O)c2c(C(=O)NCc3ccc(N(C)C)cc3)ncn2C[C@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000064953195 554520880 /nfs/dbraw/zinc/52/08/80/554520880.db2.gz OHMYDCKKRMVHHZ-GDLZYMKVSA-N 0 0 516.646 3.128 50 10 KGCARN Cc1nsc2ncc(C(=O)N3CCOCC3)c(N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)c12 ZINC000065301296 554525982 /nfs/dbraw/zinc/52/59/82/554525982.db2.gz MYACQAIKKAUJGS-UHFFFAOYSA-N 0 0 522.675 3.071 50 10 KGCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)SC1=S ZINC000070673167 553603544 /nfs/dbraw/zinc/60/35/44/553603544.db2.gz PQQNBBHMEOXZCI-NZJOFHMOSA-N 0 0 563.705 3.108 50 10 biogenic KGCARN COc1ccc(/C=C2\SC(=S)N(N3CC(=O)N4Cc5[nH]c6ccccc6c5C[C@H]4C3=O)C2=O)c(OC)c1 ZINC000070687440 553606737 /nfs/dbraw/zinc/60/67/37/553606737.db2.gz VTXUCYOVDGHROO-KEFGJJIISA-N 0 0 534.619 3.097 50 10 biogenic KGCARN COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc23)cc1 ZINC000070699718 553616877 /nfs/dbraw/zinc/61/68/77/553616877.db2.gz UUCRIJLFBUXYNN-PLZPULBCSA-N 0 0 612.584 3.239 50 10 biogenic KGCARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070699998 553617375 /nfs/dbraw/zinc/61/73/75/553617375.db2.gz FVIYMFLSCLYVDO-YXRRNMOASA-N 0 0 582.558 3.230 50 10 biogenic KGCARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070701422 553621764 /nfs/dbraw/zinc/62/17/64/553621764.db2.gz FVIYMFLSCLYVDO-YMIJDRNOSA-N 0 0 582.558 3.230 50 10 biogenic KGCARN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095471590 553701485 /nfs/dbraw/zinc/70/14/85/553701485.db2.gz RRNKHSCIROGDBW-ZHZULCJRSA-N 0 0 505.394 3.189 50 10 KGCARN O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000095955770 553716128 /nfs/dbraw/zinc/71/61/28/553716128.db2.gz AWLRAJJCPUFAAT-UHFFFAOYSA-N 0 0 504.564 3.054 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000096021948 553718338 /nfs/dbraw/zinc/71/83/38/553718338.db2.gz FVDZCERBKPMJIS-MVZUJROASA-N 0 0 548.067 3.084 50 10 KGCARN O=C(CN1C(=O)/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000096021949 1059542745 /nfs/dbraw/zinc/54/27/45/1059542745.db2.gz FVDZCERBKPMJIS-CVTQAYBASA-N 0 0 548.067 3.084 50 10 KGCARN O=C(CN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000096021950 553718339 /nfs/dbraw/zinc/71/83/39/553718339.db2.gz FVDZCERBKPMJIS-DNTCVELPSA-N 0 0 548.067 3.084 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCCN3CCOCC3)nc12 ZINC000096022182 553719947 /nfs/dbraw/zinc/71/99/47/553719947.db2.gz WFIOHTUFDKGPIF-PYCFMQQDSA-N 0 0 535.695 3.191 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(NCCN3CCOCC3)nc12 ZINC000096022183 1060005437 /nfs/dbraw/zinc/00/54/37/1060005437.db2.gz WFIOHTUFDKGPIF-RELWKKBWSA-N 0 0 535.695 3.191 50 10 KGCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc(OC)cc1 ZINC000096279545 553736012 /nfs/dbraw/zinc/73/60/12/553736012.db2.gz ZBSLAWZLBFFUEW-DEOSSOPVSA-N 0 0 518.570 3.229 50 10 KGCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc(OC)cc1 ZINC000096279546 553735925 /nfs/dbraw/zinc/73/59/25/553735925.db2.gz ZBSLAWZLBFFUEW-XMMPIXPASA-N 0 0 518.570 3.229 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)N4CCN(C(C)=O)CC4)[C@H]3C2)cc1 ZINC000096457086 553754567 /nfs/dbraw/zinc/75/45/67/553754567.db2.gz SDNQPIOVZQTZJU-ILBGXUMGSA-N 0 0 516.564 3.272 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)N4CCN(C(C)=O)CC4)[C@H]3C2)cc1 ZINC000096457088 553754536 /nfs/dbraw/zinc/75/45/36/553754536.db2.gz SDNQPIOVZQTZJU-UKILVPOCSA-N 0 0 516.564 3.272 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCCN4CCOCC4)[C@@H]3C2)cc1 ZINC000096457183 553754541 /nfs/dbraw/zinc/75/45/41/553754541.db2.gz PWWRQMLWJFDFQH-AHWVRZQESA-N 0 0 532.607 3.420 50 10 KGCARN CC(C)OC(=O)CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)OC(C)C)C2=O)SC1=S ZINC000096558088 553755387 /nfs/dbraw/zinc/75/53/87/553755387.db2.gz AICIZJFHBXUWLX-NXVVXOECSA-N 0 0 518.704 3.382 50 10 KGCARN CC(C)COC(=O)CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)OCC(C)C)C2=O)SC1=S ZINC000096576517 553756122 /nfs/dbraw/zinc/75/61/22/553756122.db2.gz SSQZRYROSULBKO-NXVVXOECSA-N 0 0 518.704 3.097 50 10 KGCARN COc1cc(/C=C2/SC(N3CCN(C4=NC(=O)/C(=C\c5ccc(O)c(OC)c5)S4)CC3)=NC2=O)ccc1O ZINC000097944380 553769398 /nfs/dbraw/zinc/76/93/98/553769398.db2.gz HXWHTENFBMLRKJ-JFMUQQRKSA-N 0 0 552.634 3.373 50 10 KGCARN COc1ccc(CN2C(=O)/C(=C/c3c(NCCCN4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000097946380 553779012 /nfs/dbraw/zinc/77/90/12/553779012.db2.gz ARSSGMYXYYFOFL-XLNRJJMWSA-N 0 0 551.694 3.239 50 10 KGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000097946645 553780790 /nfs/dbraw/zinc/78/07/90/553780790.db2.gz GQSIOJMGQLMUCL-ORQKMDSUSA-N 0 0 591.715 3.126 50 10 KGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000097946646 553780773 /nfs/dbraw/zinc/78/07/73/553780773.db2.gz GQSIOJMGQLMUCL-ZOLHPDHPSA-N 0 0 591.715 3.126 50 10 KGCARN CC(C)N1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000097946647 553780808 /nfs/dbraw/zinc/78/08/08/553780808.db2.gz FSAIKLVIMLJBGD-HMAPJEAMSA-N 0 0 549.678 3.355 50 10 KGCARN Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000097947176 553784142 /nfs/dbraw/zinc/78/41/42/553784142.db2.gz NPAULUJYPVSVQS-RWFYVVHNSA-N 0 0 605.742 3.434 50 10 KGCARN Cc1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 ZINC000097947177 553784190 /nfs/dbraw/zinc/78/41/90/553784190.db2.gz NPAULUJYPVSVQS-LPGPRXSPSA-N 0 0 605.742 3.434 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947233 553784711 /nfs/dbraw/zinc/78/47/11/553784711.db2.gz AVOBQWSLKKORHG-SILNSSARSA-N 0 0 525.631 3.008 50 10 KGCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947239 553784687 /nfs/dbraw/zinc/78/46/87/553784687.db2.gz UNHNPTOZKRPJBF-FXBPSFAMSA-N 0 0 539.658 3.398 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947271 553785029 /nfs/dbraw/zinc/78/50/29/553785029.db2.gz UGQHBIVTHXZKOQ-PGMHBOJBSA-N 0 0 539.658 3.316 50 10 KGCARN CC[C@@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000097947277 553785210 /nfs/dbraw/zinc/78/52/10/553785210.db2.gz RVOHPGJKAIYRBA-JJLAUHSJSA-N 0 0 532.713 3.160 50 10 KGCARN CC[C@H]1CCCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000097947278 553785239 /nfs/dbraw/zinc/78/52/39/553785239.db2.gz RVOHPGJKAIYRBA-WCAHNUQUSA-N 0 0 532.713 3.160 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccc(F)cc3)CC2)SC1=S ZINC000097947291 553785156 /nfs/dbraw/zinc/78/51/56/553785156.db2.gz UJCBIDOEDKUQGE-QNGOZBTKSA-N 0 0 539.658 3.316 50 10 KGCARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000097947601 553787592 /nfs/dbraw/zinc/78/75/92/553787592.db2.gz YCBADADUNVDFED-XKGHIZKOSA-N 0 0 587.654 3.303 50 10 KGCARN COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 ZINC000097947602 553787580 /nfs/dbraw/zinc/78/75/80/553787580.db2.gz YCBADADUNVDFED-NTWBUQQASA-N 0 0 587.654 3.303 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccccc3OC)CC2)SC1=S ZINC000097947662 553787791 /nfs/dbraw/zinc/78/77/91/553787791.db2.gz ZKJUOUPZLQBPLA-JWGURIENSA-N 0 0 551.694 3.186 50 10 KGCARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1 ZINC000097947713 553788331 /nfs/dbraw/zinc/78/83/31/553788331.db2.gz ASPVWQXYQXUDOB-PGMHBOJBSA-N 0 0 565.677 3.383 50 10 KGCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCSc3nc4ccccc4s3)CC2)cc1 ZINC000097954180 553821898 /nfs/dbraw/zinc/82/18/98/553821898.db2.gz UDFQYHPSPHTKQN-UHFFFAOYSA-N 0 0 549.682 3.161 50 10 KGCARN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCSc3nc4ccccc4o3)CC2)cc1 ZINC000097954456 553823200 /nfs/dbraw/zinc/82/32/00/553823200.db2.gz OQRFYWZPPHTGIK-UHFFFAOYSA-N 0 0 547.641 3.082 50 10 KGCARN CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@@H]32)C1=O ZINC000097956757 553841471 /nfs/dbraw/zinc/84/14/71/553841471.db2.gz NKTLBSPJQNWLAS-XMMPIXPASA-N 0 0 535.601 3.452 50 10 KGCARN CCCN1C(=O)N(CCC)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(OC)cc4)C[C@H]32)C1=O ZINC000097956758 553841573 /nfs/dbraw/zinc/84/15/73/553841573.db2.gz NKTLBSPJQNWLAS-DEOSSOPVSA-N 0 0 535.601 3.452 50 10 KGCARN COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)NC(=O)N(CCc5ccc(OC)c(OC)c5)C4=O)[C@@H]3C2)cc1 ZINC000097957035 553843896 /nfs/dbraw/zinc/84/38/96/553843896.db2.gz KQJZNDJCLSTEIQ-GMCHKSTQSA-N 0 0 570.646 3.271 50 10 KGCARN COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCSc3nc4ccccc4s3)CC2)cc1 ZINC000097957506 553846264 /nfs/dbraw/zinc/84/62/64/553846264.db2.gz QHYVDZQXIJAHEL-UHFFFAOYSA-N 0 0 563.709 3.171 50 10 KGCARN COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097960813 553873626 /nfs/dbraw/zinc/87/36/26/553873626.db2.gz QWSRYZQHIQAKSY-LICLKQGHSA-N 0 0 572.402 3.482 50 10 KGCARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000097960966 553874780 /nfs/dbraw/zinc/87/47/80/553874780.db2.gz LPPATHDHVHJSOV-RIYZIHGNSA-N 0 0 551.362 3.414 50 10 KGCARN COC(=O)COc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC ZINC000097962148 553883367 /nfs/dbraw/zinc/88/33/67/553883367.db2.gz RVORFJNPSONXDR-MHWRWJLKSA-N 0 0 584.413 3.398 50 10 KGCARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC4(CC3)OCCO4)nc12 ZINC000097962768 553885421 /nfs/dbraw/zinc/88/54/21/553885421.db2.gz NKFJCHGWRAXDGR-XMHGGMMESA-N 0 0 524.624 3.341 50 10 KGCARN COc1ccc(Br)cc1/C=C1\SC(=S)N(NC(=O)Cc2nn(C)c(=O)c3ccccc23)C1=O ZINC000097966259 553907777 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CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C(=O)OCC)CC2)SC1=S ZINC000100860973 554495482 /nfs/dbraw/zinc/49/54/82/554495482.db2.gz ILKGGINQQACXOT-MNDPQUGUSA-N 0 0 530.672 3.102 50 10 KGCARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 ZINC000100860978 554495442 /nfs/dbraw/zinc/49/54/42/554495442.db2.gz OFDBOGIOLVPRPC-RGEXLXHISA-N 0 0 524.624 3.468 50 10 KGCARN C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@H](C)O1 ZINC000100861690 554495475 /nfs/dbraw/zinc/49/54/75/554495475.db2.gz ICYMZKCGEWINLO-FTGDVKAGSA-N 0 0 536.635 3.438 50 10 KGCARN C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@H](C)O1 ZINC000100861691 554495481 /nfs/dbraw/zinc/49/54/81/554495481.db2.gz ICYMZKCGEWINLO-PQZXLFSKSA-N 0 0 536.635 3.438 50 10 KGCARN C[C@@H]1CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)C[C@@H](C)O1 ZINC000100861692 554495431 /nfs/dbraw/zinc/49/54/31/554495431.db2.gz ICYMZKCGEWINLO-SKZDGECLSA-N 0 0 536.635 3.438 50 10 KGCARN 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O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3)CC2)SC(=S)N1C[C@@H]1CCCO1 ZINC000100870067 554497755 /nfs/dbraw/zinc/49/77/55/554497755.db2.gz HTZUZIAIABXDHM-OZNYCYRCSA-N 0 0 533.679 3.401 50 10 KGCARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3)CC2)SC(=S)N1C[C@H]1CCCO1 ZINC000100870068 554497791 /nfs/dbraw/zinc/49/77/91/554497791.db2.gz HTZUZIAIABXDHM-KTXUMSRNSA-N 0 0 533.679 3.401 50 10 KGCARN COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000100871294 554498709 /nfs/dbraw/zinc/49/87/09/554498709.db2.gz WZIYRBJUKWELHM-FXBPSFAMSA-N 0 0 539.658 3.398 50 10 KGCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OC)cc3OC)C2=O)SC1=S ZINC000100871636 554499603 /nfs/dbraw/zinc/49/96/03/554499603.db2.gz GNVGJXBGEJFKGS-DQRAZIAOSA-N 0 0 527.624 3.297 50 10 KGCARN COCCCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)SC1=S ZINC000100872222 554500812 /nfs/dbraw/zinc/50/08/12/554500812.db2.gz GTXBNOAKAUQMNP-GYHWCHFESA-N 0 0 577.688 3.078 50 10 KGCARN 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KGCARN Cc1cccn2c1nc(N1CCC(C(N)=O)CC1)c(/C=C1\SC(=S)N(CCc3ccccc3)C1=O)c2=O ZINC000100910680 554517328 /nfs/dbraw/zinc/51/73/28/554517328.db2.gz ITFJYPSZAPMLBR-PGMHBOJBSA-N 0 0 533.679 3.149 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000100912933 554518572 /nfs/dbraw/zinc/51/85/72/554518572.db2.gz DLAKPTCIPGVHPT-QNGOZBTKSA-N 0 0 539.658 3.316 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000100921562 554521557 /nfs/dbraw/zinc/52/15/57/554521557.db2.gz WGYPSQZKMVSFKR-PGMHBOJBSA-N 0 0 539.658 3.316 50 10 KGCARN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NN1C(=O)c2cccc3c(N(C)CCO)ccc(c23)C1=O ZINC000100927583 554524735 /nfs/dbraw/zinc/52/47/35/554524735.db2.gz FVCSJIUSRULCPL-STZFKDTASA-N 0 0 503.946 3.329 50 10 KGCARN COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(c3ccccc3F)CC2)SC1=S ZINC000100928564 554525571 /nfs/dbraw/zinc/52/55/71/554525571.db2.gz MHEUPNUZFGVXGX-SILNSSARSA-N 0 0 525.631 3.008 50 10 KGCARN 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N=C1/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000101112691 554642131 /nfs/dbraw/zinc/64/21/31/554642131.db2.gz WGZHPMVISNWZFL-ANYROYSUSA-N 0 0 537.985 3.427 50 10 KGCARN N=C1/C(=C/c2ccc(OCCCOc3ccccc3)cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000101114338 554642513 /nfs/dbraw/zinc/64/25/13/554642513.db2.gz VLXIMKKQZIJMSQ-RASFQVKSSA-N 0 0 533.610 3.403 50 10 KGCARN COCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000101127868 554646215 /nfs/dbraw/zinc/64/62/15/554646215.db2.gz RAKHEGFMZRZERU-HMMYKYKNSA-N 0 0 526.640 3.214 50 10 KGCARN COCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000101128493 554646695 /nfs/dbraw/zinc/64/66/95/554646695.db2.gz NNRHGCKKLATGHX-CJLVFECKSA-N 0 0 551.694 3.186 50 10 KGCARN COc1ccc(CN2C(=O)/C(=C\c3c(NCCCN4CCOCC4)nc4ccccn4c3=O)SC2=S)cc1 ZINC000101128589 554646962 /nfs/dbraw/zinc/64/69/62/554646962.db2.gz ARSSGMYXYYFOFL-OQKWZONESA-N 0 0 551.694 3.239 50 10 KGCARN CC1=NN(c2ccc(I)cc2)C(=O)C1=CNc1ccc(C(=O)N2CCOCC2)cc1 ZINC000101128673 554646927 /nfs/dbraw/zinc/64/69/27/554646927.db2.gz SAIBWYVWYPZEQV-XSFVSMFZSA-N 0 0 516.339 3.482 50 10 KGCARN COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(c3ccc(OC)cc3)CC2)SC1=S ZINC000101128758 554647070 /nfs/dbraw/zinc/64/70/70/554647070.db2.gz KLWRQDAZPXZKKZ-OQKWZONESA-N 0 0 551.694 3.186 50 10 KGCARN N=C1/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN21 ZINC000101128843 554647108 /nfs/dbraw/zinc/64/71/08/554647108.db2.gz SOTQEQWIYAARIK-YJFMCDHMSA-N 0 0 534.554 3.042 50 10 KGCARN COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O ZINC000101129376 554648114 /nfs/dbraw/zinc/64/81/14/554648114.db2.gz JACXMHPNYUVIST-LXYLXTGBSA-N 0 0 563.676 3.434 50 10 KGCARN COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)ccc1OC(C)=O ZINC000101129377 554648193 /nfs/dbraw/zinc/64/81/93/554648193.db2.gz JACXMHPNYUVIST-XGLZOBASSA-N 0 0 563.676 3.434 50 10 KGCARN 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/nfs/dbraw/zinc/25/72/38/555257238.db2.gz WNDUSIVVXXEPHU-HHHXNRCGSA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@H]2c2ccc(C)cc2)cc1 ZINC000103081370 555259929 /nfs/dbraw/zinc/25/99/29/555259929.db2.gz CJNHHOQRDVATNF-LJAQVGFWSA-N 0 0 543.668 3.494 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@@H]2c2ccc(C)cc2)cc1 ZINC000103081372 555259885 /nfs/dbraw/zinc/25/98/85/555259885.db2.gz CJNHHOQRDVATNF-GDLZYMKVSA-N 0 0 543.668 3.494 50 10 KGCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccc(F)c1 ZINC000103082507 555261535 /nfs/dbraw/zinc/26/15/35/555261535.db2.gz AIGFRIWQMVKATN-MHZLTWQESA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccc(F)c1 ZINC000103082511 555261470 /nfs/dbraw/zinc/26/14/70/555261470.db2.gz AIGFRIWQMVKATN-HHHXNRCGSA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@H]2c2ccc(F)cc2)cc1 ZINC000103082916 555261711 /nfs/dbraw/zinc/26/17/11/555261711.db2.gz CJLXTZUKDGGJAB-NDEPHWFRSA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@@H]2c2ccc(F)cc2)cc1 ZINC000103082919 555261739 /nfs/dbraw/zinc/26/17/39/555261739.db2.gz CJLXTZUKDGGJAB-MUUNZHRXSA-N 0 0 547.631 3.325 50 10 KGCARN O=C(COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103093472 555272566 /nfs/dbraw/zinc/27/25/66/555272566.db2.gz XHZFVKLKDOVGHP-UHFFFAOYSA-N 0 0 538.603 3.106 50 10 KGCARN C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103101393 555278938 /nfs/dbraw/zinc/27/89/38/555278938.db2.gz ZJLOEXLSSXSXNN-KRWDZBQOSA-N 0 0 532.574 3.431 50 10 KGCARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103101396 555278875 /nfs/dbraw/zinc/27/88/75/555278875.db2.gz ZJLOEXLSSXSXNN-QGZVFWFLSA-N 0 0 532.574 3.431 50 10 KGCARN O=C(CSc1ncccc1C(=O)OCc1cc(=O)oc2cc(O)c(O)cc12)Nc1ccc2c(c1)OCO2 ZINC000103135738 555305462 /nfs/dbraw/zinc/30/54/62/555305462.db2.gz HUSODSIHVWQRHF-UHFFFAOYSA-N 0 0 522.491 3.416 50 10 KGCARN CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(OC)cc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000103139052 555308890 /nfs/dbraw/zinc/30/88/90/555308890.db2.gz JSZHSMUSZLXHLF-UHFFFAOYSA-N 0 0 544.700 3.406 50 10 KGCARN COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N[C@@H](C)c3ccccc3)CC2)cc1 ZINC000103174586 555326770 /nfs/dbraw/zinc/32/67/70/555326770.db2.gz LRGPKWLDGKOJEI-FQEVSTJZSA-N 0 0 544.699 3.433 50 10 KGCARN COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N[C@H](C)c3ccccc3)CC2)cc1 ZINC000103174589 555326773 /nfs/dbraw/zinc/32/67/73/555326773.db2.gz LRGPKWLDGKOJEI-HXUWFJFHSA-N 0 0 544.699 3.433 50 10 KGCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1 ZINC000103377422 555370369 /nfs/dbraw/zinc/37/03/69/555370369.db2.gz AWZGAMNGRODQSI-VWLOTQADSA-N 0 0 535.670 3.248 50 10 KGCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1 ZINC000103377425 555370436 /nfs/dbraw/zinc/37/04/36/555370436.db2.gz AWZGAMNGRODQSI-RUZDIDTESA-N 0 0 535.670 3.248 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@H]2c2ccc(OC)cc2)cc1 ZINC000103377467 555370338 /nfs/dbraw/zinc/37/03/38/555370338.db2.gz ZMPINZPLKJXMQH-LJAQVGFWSA-N 0 0 559.667 3.195 50 10 KGCARN COc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N2N=C(c3cccn3C)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000103377471 555370354 /nfs/dbraw/zinc/37/03/54/555370354.db2.gz ZMPINZPLKJXMQH-GDLZYMKVSA-N 0 0 559.667 3.195 50 10 KGCARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000103385412 555374089 /nfs/dbraw/zinc/37/40/89/555374089.db2.gz ILYGIZAQNVKGAP-NDEPHWFRSA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccccc2F)cc1 ZINC000103385413 555374028 /nfs/dbraw/zinc/37/40/28/555374028.db2.gz ILYGIZAQNVKGAP-MUUNZHRXSA-N 0 0 547.631 3.325 50 10 KGCARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccs1 ZINC000103407269 555393135 /nfs/dbraw/zinc/39/31/35/555393135.db2.gz BSYVUDZJJKIBJD-DEOSSOPVSA-N 0 0 535.670 3.248 50 10 KGCARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)c1cccs1 ZINC000103407271 555393153 /nfs/dbraw/zinc/39/31/53/555393153.db2.gz BSYVUDZJJKIBJD-XMMPIXPASA-N 0 0 535.670 3.248 50 10 KGCARN O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1cccc(I)c1 ZINC000103907094 571369386 /nfs/dbraw/zinc/36/93/86/571369386.db2.gz NNXKBTRYRIAWPV-NTEUORMPSA-N 0 0 516.076 3.357 50 10 KGCARN CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC1=S ZINC000104150490 571375492 /nfs/dbraw/zinc/37/54/92/571375492.db2.gz PQQNBBHMEOXZCI-GGVUYJIWSA-N 0 0 563.705 3.108 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)N4CCN(C(C)=O)CC4)[C@@H]3C2)cc1 ZINC000104917452 571387616 /nfs/dbraw/zinc/38/76/16/571387616.db2.gz SDNQPIOVZQTZJU-NOZRDPDXSA-N 0 0 516.564 3.272 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCCN4CCOCC4)[C@@H]3C2)cc1 ZINC000104919655 571387801 /nfs/dbraw/zinc/38/78/01/571387801.db2.gz PWWRQMLWJFDFQH-RSXGOPAZSA-N 0 0 532.607 3.420 50 10 KGCARN COc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000105919915 571409449 /nfs/dbraw/zinc/40/94/49/571409449.db2.gz PXGMANHYUCIBEY-WOJGMQOQSA-N 0 0 534.960 3.231 50 10 KGCARN COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000105965889 571409619 /nfs/dbraw/zinc/40/96/19/571409619.db2.gz PXGMANHYUCIBEY-WQRHYEAKSA-N 0 0 534.960 3.231 50 10 KGCARN COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000105973439 571409713 /nfs/dbraw/zinc/40/97/13/571409713.db2.gz OPFBKANLQKPPOB-LIKDZFNVSA-N 0 0 520.636 3.383 50 10 KGCARN COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000106022210 571411015 /nfs/dbraw/zinc/41/10/15/571411015.db2.gz APKNBAPUWCMAJD-LIKDZFNVSA-N 0 0 520.636 3.383 50 10 KGCARN COCCCNC(=O)Cn1cc(/C=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c2cc(Br)ccc21 ZINC000150350755 571462020 /nfs/dbraw/zinc/46/20/20/571462020.db2.gz ZLHCKOROYCNKFQ-OYKKKHCWSA-N 0 0 631.549 3.094 50 10 KGCARN CCN1C(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000150350771 571462050 /nfs/dbraw/zinc/46/20/50/571462050.db2.gz BYKDZHZYPRFFPF-OYKKKHCWSA-N 0 0 631.549 3.094 50 10 KGCARN CCN1C(=O)/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000150350782 571462073 /nfs/dbraw/zinc/46/20/73/571462073.db2.gz APWYJARNHATTIG-MYYYXRDXSA-N 0 0 645.576 3.485 50 10 KGCARN O=C(CN1CCOCCOCCN(CC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CCOCCOCC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000150416619 571485921 /nfs/dbraw/zinc/48/59/21/571485921.db2.gz FFCNRTPTHRJAEV-UHFFFAOYSA-N 0 0 788.854 3.499 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000150439183 571497178 /nfs/dbraw/zinc/49/71/78/571497178.db2.gz ITKYUNYOWSXTCK-LJJBLSSYSA-N 0 0 633.508 3.486 50 10 KGCARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000150439187 571497295 /nfs/dbraw/zinc/49/72/95/571497295.db2.gz ITKYUNYOWSXTCK-CVGPFBNFSA-N 0 0 633.508 3.486 50 10 KGCARN CN1C(=O)C(=CNc2ccc(N(c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3)c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3)cc2)C(=O)N(C)C1=O ZINC000150493048 571517394 /nfs/dbraw/zinc/51/73/94/571517394.db2.gz GAYCZSYFYSIZGH-UHFFFAOYSA-N 0 0 788.778 3.195 50 10 KGCARN Cc1c(NC(=O)CCN2CS/C(=C3/SC(=S)N(CCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000150627902 571523903 /nfs/dbraw/zinc/52/39/03/571523903.db2.gz KUKLUANMJYIQDT-ZQHSETAFSA-N 0 0 746.897 3.244 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169691675 571558449 /nfs/dbraw/zinc/55/84/49/571558449.db2.gz KRDVQZUTUDAXMY-ZQAYVECASA-N 0 0 566.417 3.019 50 10 KGCARN CN1CC[NH+](CC2CCN(Cc3cc(I)cc(I)c3[O-])CC2)CC1 ZINC000205264021 1059539739 /nfs/dbraw/zinc/53/97/39/1059539739.db2.gz IPKKAGHHGXNKOX-UHFFFAOYSA-N 0 0 555.242 3.061 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000217488810 571601628 /nfs/dbraw/zinc/60/16/28/571601628.db2.gz GQPHXLZRRROWND-IDVKNYFZSA-N 0 0 505.390 3.181 50 10 KGCARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217513927 1059578736 /nfs/dbraw/zinc/57/87/36/1059578736.db2.gz MOBPMKINUHDJDC-FIXDAVPBSA-N 0 0 501.377 3.470 50 10 KGCARN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000217809866 1059579624 /nfs/dbraw/zinc/57/96/24/1059579624.db2.gz FACVYCLKBXFABZ-HNNXBMFYSA-N 0 0 520.446 3.275 50 10 KGCARN COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000217809942 1059579386 /nfs/dbraw/zinc/57/93/86/1059579386.db2.gz FACVYCLKBXFABZ-OAHLLOKOSA-N 0 0 520.446 3.275 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2O)[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000229886483 572165158 /nfs/dbraw/zinc/16/51/58/572165158.db2.gz PICRDHODHPRNLG-MGQBIDJDSA-N 0 0 511.534 3.398 50 10 KGCARN COc1ccc(O)c([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)c1 ZINC000245236255 572210633 /nfs/dbraw/zinc/21/06/33/572210633.db2.gz RFMPMXLEPCZBKD-FDGPYGQJSA-N 0 0 517.376 3.483 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245238332 572212004 /nfs/dbraw/zinc/21/20/04/572212004.db2.gz KRDVQZUTUDAXMY-KCESLBEFSA-N 0 0 566.417 3.019 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245238333 572212022 /nfs/dbraw/zinc/21/20/22/572212022.db2.gz KRDVQZUTUDAXMY-XWQURZDVSA-N 0 0 566.417 3.019 50 10 KGCARN COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2cccnc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245245154 572217249 /nfs/dbraw/zinc/21/72/49/572217249.db2.gz APKNBAPUWCMAJD-GKBBYZSKSA-N 0 0 520.636 3.383 50 10 KGCARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245255931 572222429 /nfs/dbraw/zinc/22/24/29/572222429.db2.gz MOBPMKINUHDJDC-KTIHBUSBSA-N 0 0 501.377 3.470 50 10 KGCARN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245255932 572222480 /nfs/dbraw/zinc/22/24/80/572222480.db2.gz MOBPMKINUHDJDC-ZSTWQFLISA-N 0 0 501.377 3.470 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4O)[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245257452 572222493 /nfs/dbraw/zinc/22/24/93/572222493.db2.gz ZVRUMTQJJQRPJD-SODQHWRNSA-N 0 0 541.560 3.407 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(OC)c4O)[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245257455 572222505 /nfs/dbraw/zinc/22/25/05/572222505.db2.gz ZVRUMTQJJQRPJD-YDXRHMNESA-N 0 0 541.560 3.407 50 10 KGCARN COc1ccc2c(c1)[C@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@]12SC(=S)N(Cc1ccco1)C2=O ZINC000245311385 572229553 /nfs/dbraw/zinc/22/95/53/572229553.db2.gz OPFBKANLQKPPOB-GKBBYZSKSA-N 0 0 520.636 3.383 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327389 572233969 /nfs/dbraw/zinc/23/39/69/572233969.db2.gz PICRDHODHPRNLG-APSVEGKFSA-N 0 0 511.534 3.398 50 10 KGCARN COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)cc1 ZINC000245327390 572234106 /nfs/dbraw/zinc/23/41/06/572234106.db2.gz PICRDHODHPRNLG-JLMYGFKKSA-N 0 0 511.534 3.398 50 10 KGCARN COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)N4CCN(C(C)=O)CC4)[C@@H]3C2)cc1 ZINC000245329271 572235612 /nfs/dbraw/zinc/23/56/12/572235612.db2.gz SDNQPIOVZQTZJU-ZCYQVOJMSA-N 0 0 516.564 3.272 50 10 KGCARN O=C(Nc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)[n+]([O-])c1ccccc1[n+]2[O-])c1ccc2c(c1)OCO2 ZINC000247366086 572242206 /nfs/dbraw/zinc/24/22/06/572242206.db2.gz FXPCNIYYTPFTRE-UHFFFAOYSA-N 0 0 538.472 3.222 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000247504935 572242949 /nfs/dbraw/zinc/24/29/49/572242949.db2.gz GQPHXLZRRROWND-AYMMHLMVSA-N 0 0 505.390 3.181 50 10 KGCARN CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]21 ZINC000247504949 572242981 /nfs/dbraw/zinc/24/29/81/572242981.db2.gz GQPHXLZRRROWND-FOUBCARRSA-N 0 0 505.390 3.181 50 10 KGCARN COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c1O ZINC000247919040 572249692 /nfs/dbraw/zinc/24/96/92/572249692.db2.gz NKDHDPSFJYFXGY-CHCBTGSZSA-N 0 0 511.534 3.398 50 10 KGCARN CC1(C)O[C@@H]2O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@](C)(OC(=O)c3ccccc3)[C@@H]2O1 ZINC000247953601 572250683 /nfs/dbraw/zinc/25/06/83/572250683.db2.gz LDWUBQRGQNCFCG-DSFNTNILSA-N 0 0 546.528 3.399 50 10 KGCARN CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](O)c3cc(O)c4c(c3O)C(=O)c3ccccc3C4=O)[C@]2(C)OC(=O)c2ccccc2)O1 ZINC000247953604 572250687 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COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414468 1059017787 /nfs/dbraw/zinc/01/77/87/1059017787.db2.gz WUVIVVYPKFEMCZ-GOSISDBHSA-N 0 0 513.543 3.237 50 10 KGCARN COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414469 1059017765 /nfs/dbraw/zinc/01/77/65/1059017765.db2.gz WUVIVVYPKFEMCZ-SFHVURJKSA-N 0 0 513.543 3.237 50 10 KGCARN CCCn1ncc(N2CCC(C(=O)N(CCCN3CCOCC3)Cc3ccc4c(c3)CCCN4C)CC2)cc1=O ZINC000575313430 1059539901 /nfs/dbraw/zinc/53/99/01/1059539901.db2.gz IZWJGDXRNQXCIE-UHFFFAOYSA-N 0 0 550.748 3.003 50 10 KGCARN COc1ccc2c3c(n(CC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404424 1059563861 /nfs/dbraw/zinc/56/38/61/1059563861.db2.gz GRVSTZPSDGQVNX-MSOLQXFVSA-N 0 0 537.572 3.038 50 10 KGCARN COc1ccc2c3c(n(CCC(=O)N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604406278 1059568231 /nfs/dbraw/zinc/56/82/31/1059568231.db2.gz AUWRWCRLLNGDOO-MOPGFXCFSA-N 0 0 551.599 3.428 50 10 KGCARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)c2cc3c(=O)[nH]c(=O)n(CCc4ccc(O)c(O)c4)c3nc2C[C@H]1C ZINC000824566844 1059570874 /nfs/dbraw/zinc/57/08/74/1059570874.db2.gz GMNWWYDEZMUZJC-ZNNHIBJESA-N 0 0 593.976 3.211 50 10 KGCARN COc1ccc2c3c(n(NC(=O)CCn4cnc5cc(OC)c(OC)cc5c4=O)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000824619839 1059573741 /nfs/dbraw/zinc/57/37/41/1059573741.db2.gz IHUIWZONAXTVCU-UHFFFAOYSA-N 0 0 582.569 3.118 50 10 KGCARN COc1ccc2c3c(n(NC(=O)CCCn4c(=O)[nH]c5ccccc5c4=O)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000824764620 1059574160 /nfs/dbraw/zinc/57/41/60/1059574160.db2.gz OJRGCOWRTUZOHP-UHFFFAOYSA-N 0 0 552.543 3.196 50 10 KGCARN COc1ccc2c3c(n(NC(=O)Cc4n[nH]c(=O)c5ccccc45)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000824764629 1059574066 /nfs/dbraw/zinc/57/40/66/1059574066.db2.gz UHYHICJRGFDZGQ-UHFFFAOYSA-N 0 0 508.490 3.192 50 10 KGCARN CNC(=O)Cc1csc(NC(=O)Cn2c3ccccc3c3c2[C@@H]2N(C)c4ccccc4C(=O)N2CC3)n1 ZINC000888090570 1059133676 /nfs/dbraw/zinc/13/36/76/1059133676.db2.gz JGBRAYKKSFJWAM-RUZDIDTESA-N 0 0 514.611 3.172 50 10 KGCARN CNC(=O)Cc1csc(NC(=O)Cn2c3ccccc3c3c2[C@H]2N(C)c4ccccc4C(=O)N2CC3)n1 ZINC000888090571 1059133751 /nfs/dbraw/zinc/13/37/51/1059133751.db2.gz JGBRAYKKSFJWAM-VWLOTQADSA-N 0 0 514.611 3.172 50 10 KGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)NC4CCN(C(=O)C5CC5)CC4)c3[C@H]12 ZINC000888090727 1059132718 /nfs/dbraw/zinc/13/27/18/1059132718.db2.gz QCXNEVSQGCSYHE-MUUNZHRXSA-N 0 0 511.626 3.305 50 10 KGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)NC4CCN(C(=O)C5CC5)CC4)c3[C@@H]12 ZINC000888090728 1059132806 /nfs/dbraw/zinc/13/28/06/1059132806.db2.gz QCXNEVSQGCSYHE-NDEPHWFRSA-N 0 0 511.626 3.305 50 10 KGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NCc4nnnn4-c4ccccc4)c3[C@H]12 ZINC000888090777 1059132785 /nfs/dbraw/zinc/13/27/85/1059132785.db2.gz UPSMKTVKUXBKDK-GDLZYMKVSA-N 0 0 532.608 3.470 50 10 KGCARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CCC(=O)NCc4nnnn4-c4ccccc4)c3[C@@H]12 ZINC000888090778 1059132768 /nfs/dbraw/zinc/13/27/68/1059132768.db2.gz UPSMKTVKUXBKDK-LJAQVGFWSA-N 0 0 532.608 3.470 50 10 KGCARN