smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCn2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])cc1OC ZINC000002129525 551772457 /nfs/dbraw/zinc/77/24/57/551772457.db2.gz DXCSGVNHONLCGK-NRFANRHFSA-N -1 1 511.531 1.817 50 0 biogenic KDAAMM COc1ccc(CCn2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])cc1OC ZINC000002129527 551772359 /nfs/dbraw/zinc/77/23/59/551772359.db2.gz DXCSGVNHONLCGK-OAQYLSRUSA-N -1 1 511.531 1.817 50 0 biogenic KDAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)c2)cc1 ZINC000003221144 552310126 /nfs/dbraw/zinc/31/01/26/552310126.db2.gz BESXVOXEOGWMOR-UHFFFAOYSA-N -1 1 528.587 1.849 50 0 KDAAMM Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)c(=O)n(C)c1=O ZINC000003240665 552318662 /nfs/dbraw/zinc/31/86/62/552318662.db2.gz IEUVKURVVGWMGJ-UHFFFAOYSA-N -1 1 551.375 1.269 50 0 KDAAMM C[C@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003277902 552334915 /nfs/dbraw/zinc/33/49/15/552334915.db2.gz MXEJEZGTJQKDEB-LBPRGKRZSA-N -1 1 520.951 1.549 50 0 KDAAMM C[C@@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003277904 552334921 /nfs/dbraw/zinc/33/49/21/552334921.db2.gz MXEJEZGTJQKDEB-GFCCVEGCSA-N -1 1 520.951 1.549 50 0 KDAAMM CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000003279192 552335312 /nfs/dbraw/zinc/33/53/12/552335312.db2.gz NYWCBKFHTJERAO-UHFFFAOYSA-N -1 1 524.404 1.704 50 0 KDAAMM Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c(=O)n(C)c1=O ZINC000003335708 552360828 /nfs/dbraw/zinc/36/08/28/552360828.db2.gz HUKNVTHMAFINBD-UHFFFAOYSA-N -1 1 540.476 1.526 50 0 KDAAMM Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)c(=O)n(C)c1=O ZINC000003346851 552364990 /nfs/dbraw/zinc/36/49/90/552364990.db2.gz SXTAYEQWRZXDPP-UHFFFAOYSA-N -1 1 554.553 1.821 50 0 KDAAMM CCNC(=O)NC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000003380246 552377900 /nfs/dbraw/zinc/37/79/00/552377900.db2.gz DJGZOTGACXONNH-SSDOTTSWSA-N -1 1 505.174 1.812 50 0 KDAAMM CCNC(=O)NC(=O)[C@H](C)OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000003380248 552377945 /nfs/dbraw/zinc/37/79/45/552377945.db2.gz DJGZOTGACXONNH-ZETCQYMHSA-N -1 1 505.174 1.812 50 0 KDAAMM N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005273908 552496296 /nfs/dbraw/zinc/49/62/96/552496296.db2.gz RMRFSFXLFWWAJZ-SGNDLWITSA-N -1 1 507.543 1.213 50 0 KDAAMM N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005273910 552496277 /nfs/dbraw/zinc/49/62/77/552496277.db2.gz RMRFSFXLFWWAJZ-SMIHKQSGSA-N -1 1 507.543 1.213 50 0 KDAAMM COc1ccccc1CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006296538 552578986 /nfs/dbraw/zinc/57/89/86/552578986.db2.gz MSPRZVOGSRAXQJ-UHFFFAOYSA-N -1 1 513.572 1.994 50 0 KDAAMM COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OC ZINC000006296575 552579115 /nfs/dbraw/zinc/57/91/15/552579115.db2.gz MYTIRNATVYXDGX-UHFFFAOYSA-N -1 1 501.561 1.539 50 0 KDAAMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2)cc1 ZINC000008399697 553001800 /nfs/dbraw/zinc/00/18/00/553001800.db2.gz DRALUGNKWINISF-UHFFFAOYSA-N -1 1 736.832 1.940 50 0 KDAAMM CC(C)CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 ZINC000008604833 553097908 /nfs/dbraw/zinc/09/79/08/553097908.db2.gz WQPCOJSSGLDXCT-UHFFFAOYSA-N -1 1 529.619 1.859 50 0 KDAAMM COc1ccc(C(c2c(N)nc(SCC(C)=O)[n-]c2=O)c2c(N)nc(SCC(C)=O)[nH]c2=O)cc1 ZINC000008636898 553105651 /nfs/dbraw/zinc/10/56/51/553105651.db2.gz QASZDAVFKMWDCY-UHFFFAOYSA-N -1 1 516.605 1.569 50 0 KDAAMM NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000008637103 553105947 /nfs/dbraw/zinc/10/59/47/553105947.db2.gz FWESCGPXJNVWGW-KKUQBAQOSA-N -1 1 602.648 1.685 50 0 KDAAMM NC(=O)CC[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000008637104 553106017 /nfs/dbraw/zinc/10/60/17/553106017.db2.gz FWESCGPXJNVWGW-JIMJEQGWSA-N -1 1 602.648 1.685 50 0 KDAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000008686398 553115134 /nfs/dbraw/zinc/11/51/34/553115134.db2.gz UXZFYDUPSKTTTC-UHFFFAOYSA-N -1 1 516.967 1.835 50 0 KDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3ccc(C)cc32)cc1OC ZINC000008791124 553146809 /nfs/dbraw/zinc/14/68/09/553146809.db2.gz CRPZVVUZNMTOHE-INPPHVCUSA-N -1 1 507.543 1.840 50 0 biogenic KDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3ccc(C)cc32)cc1OC ZINC000008791125 553146861 /nfs/dbraw/zinc/14/68/61/553146861.db2.gz CRPZVVUZNMTOHE-MJYNAXLSSA-N -1 1 507.543 1.840 50 0 biogenic KDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3ccc(C)cc32)cc1OC ZINC000008791126 553146864 /nfs/dbraw/zinc/14/68/64/553146864.db2.gz CRPZVVUZNMTOHE-VAXZJENFSA-N -1 1 507.543 1.840 50 0 biogenic KDAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCOCC3)cc(C(=O)N3CCOCC3)c2)cc1OC ZINC000008846628 553166346 /nfs/dbraw/zinc/16/63/46/553166346.db2.gz BBZICIBZQDIUOU-UHFFFAOYSA-N -1 1 519.576 1.449 50 0 KDAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccccc2F)CC1 ZINC000009434341 553263729 /nfs/dbraw/zinc/26/37/29/553263729.db2.gz YBWJZGOCNUWMEI-UHFFFAOYSA-N -1 1 500.552 1.651 50 0 KDAAMM CCOC(=O)C(NC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O)C(=O)OCC ZINC000009490182 553273591 /nfs/dbraw/zinc/27/35/91/553273591.db2.gz WACKZTIKWHCQIW-UHFFFAOYSA-N -1 1 521.592 1.706 50 0 KDAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009490792 553274049 /nfs/dbraw/zinc/27/40/49/553274049.db2.gz QINWNKBMTUIEKJ-UHFFFAOYSA-N -1 1 500.552 1.651 50 0 KDAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCC2(CC1)OCCO2 ZINC000009495357 553274618 /nfs/dbraw/zinc/27/46/18/553274618.db2.gz VLBVLGBWCBOTFU-UHFFFAOYSA-N -1 1 519.576 1.035 50 0 KDAAMM NC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[n-]2)cc1 ZINC000009518243 553276567 /nfs/dbraw/zinc/27/65/67/553276567.db2.gz KWVLOWHYNJCEIT-UHFFFAOYSA-N -1 1 507.326 1.790 50 0 KDAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)c(N3CCOCC3)cc2n(C)c(=O)c1=O ZINC000009645727 553292971 /nfs/dbraw/zinc/29/29/71/553292971.db2.gz KCDSYDLILNPBCN-UHFFFAOYSA-N -1 1 509.382 1.637 50 0 KDAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000012006458 553349932 /nfs/dbraw/zinc/34/99/32/553349932.db2.gz QOVFISWNJGUNSW-UHFFFAOYSA-N -1 1 510.532 1.797 50 0 KDAAMM CC(=O)NCCOc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1OCCNC(C)=O ZINC000012364276 553359631 /nfs/dbraw/zinc/35/96/31/553359631.db2.gz HVYKMIIVTLJCGR-UHFFFAOYSA-N -1 1 518.592 1.644 50 0 KDAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000012520866 553382528 /nfs/dbraw/zinc/38/25/28/553382528.db2.gz UERNIIUTVIWLJJ-UHFFFAOYSA-N -1 1 515.573 1.277 50 0 KDAAMM NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000012521085 553382533 /nfs/dbraw/zinc/38/25/33/553382533.db2.gz JHTZWSJRHVXPBF-UHFFFAOYSA-N -1 1 501.546 1.234 50 0 KDAAMM CCN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012529056 553385020 /nfs/dbraw/zinc/38/50/20/553385020.db2.gz PIGWWQDIZYWHTP-MRXNPFEDSA-N -1 1 516.544 1.958 50 0 KDAAMM CCN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012529057 553385035 /nfs/dbraw/zinc/38/50/35/553385035.db2.gz PIGWWQDIZYWHTP-INIZCTEOSA-N -1 1 516.544 1.958 50 0 KDAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000012562831 553395199 /nfs/dbraw/zinc/39/51/99/553395199.db2.gz ASIZCQZRWUHATB-UHFFFAOYSA-N -1 1 527.621 1.461 50 0 KDAAMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012600423 553401391 /nfs/dbraw/zinc/40/13/91/553401391.db2.gz DTJDFYQIENWZMO-UHFFFAOYSA-N -1 1 509.606 1.840 50 0 KDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3ccc(C)cc32)cc1OC ZINC000012885677 553426154 /nfs/dbraw/zinc/42/61/54/553426154.db2.gz CRPZVVUZNMTOHE-XECMSXCGSA-N -1 1 507.543 1.840 50 0 biogenic KDAAMM CN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000013138736 553453802 /nfs/dbraw/zinc/45/38/02/553453802.db2.gz YIZHDKJXFLUTKR-OAHLLOKOSA-N -1 1 502.517 1.568 50 0 KDAAMM CN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000013138737 553453778 /nfs/dbraw/zinc/45/37/78/553453778.db2.gz YIZHDKJXFLUTKR-HNNXBMFYSA-N -1 1 502.517 1.568 50 0 KDAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000013140117 553454155 /nfs/dbraw/zinc/45/41/55/553454155.db2.gz MUWYSTJWISTNED-UHFFFAOYSA-N -1 1 525.605 1.116 50 0 KDAAMM Cc1cc(Cl)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1OCC(N)=O ZINC000017376787 553595364 /nfs/dbraw/zinc/59/53/64/553595364.db2.gz BGPTWGLENOSIGH-UHFFFAOYSA-N -1 1 521.976 1.473 50 0 KDAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)[nH]c3c2cc1OC ZINC000020234145 553619963 /nfs/dbraw/zinc/61/99/63/553619963.db2.gz OPGXIDZKTMIWAM-OAHLLOKOSA-N -1 1 511.560 1.729 50 0 KDAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(C(=O)c5ccco5)CC4)[nH]c3c2cc1OC ZINC000020234148 553620069 /nfs/dbraw/zinc/62/00/69/553620069.db2.gz OPGXIDZKTMIWAM-HNNXBMFYSA-N -1 1 511.560 1.729 50 0 KDAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCCN3CCOCC3)ccc2N2CCOCC2)cc1 ZINC000020684799 553688627 /nfs/dbraw/zinc/68/86/27/553688627.db2.gz PWLZOPKDHWHFNP-UHFFFAOYSA-N -1 1 518.636 1.785 50 0 KDAAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCCN1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000032959225 553882062 /nfs/dbraw/zinc/88/20/62/553882062.db2.gz VGNKTQADGFCLBS-UHFFFAOYSA-N -1 1 513.595 1.939 50 0 KDAAMM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000032971707 553882955 /nfs/dbraw/zinc/88/29/55/553882955.db2.gz BTGYYQPMMGPJDE-CYBMUJFWSA-N -1 1 515.573 1.795 50 0 KDAAMM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000032971709 553882967 /nfs/dbraw/zinc/88/29/67/553882967.db2.gz BTGYYQPMMGPJDE-ZDUSSCGKSA-N -1 1 515.573 1.795 50 0 KDAAMM CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[n-]1 ZINC000034016204 553980291 /nfs/dbraw/zinc/98/02/91/553980291.db2.gz YPFZMBHKIVDSNR-UHFFFAOYSA-N -1 1 519.628 1.528 50 0 investigational KDAAMM NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1 ZINC000040462758 554286715 /nfs/dbraw/zinc/28/67/15/554286715.db2.gz FNWMNPWXFKKJJU-LJQANCHMSA-N -1 1 515.617 1.686 50 0 KDAAMM NS(=O)(=O)c1ccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1 ZINC000040462762 554286739 /nfs/dbraw/zinc/28/67/39/554286739.db2.gz FNWMNPWXFKKJJU-IBGZPJMESA-N -1 1 515.617 1.686 50 0 KDAAMM O=C([O-])C1CCN(CC(=O)NC(=O)N(CC(=O)NC(=O)NCc2ccccc2)Cc2ccccc2)CC1 ZINC000062566584 554506891 /nfs/dbraw/zinc/50/68/91/554506891.db2.gz MWQXLFVKPKOALM-UHFFFAOYSA-N -1 1 509.563 1.547 50 0 KDAAMM C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000079183219 553666092 /nfs/dbraw/zinc/66/60/92/553666092.db2.gz BRYNWTBQIJXYJY-MTNREXPMSA-N -1 1 646.698 1.592 50 0 biogenic KDAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc21)N1CCOCC1 ZINC000096324119 553752116 /nfs/dbraw/zinc/75/21/16/553752116.db2.gz HDXAGNMUZHMIAD-UHFFFAOYSA-N -1 1 505.574 1.884 50 0 KDAAMM CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000097943363 553768500 /nfs/dbraw/zinc/76/85/00/553768500.db2.gz HULKIXRFKRCRHD-ZJZGAYNASA-N -1 1 765.699 1.061 50 0 in-vitro KDAAMM COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2c1=O ZINC000098049780 554169116 /nfs/dbraw/zinc/16/91/16/554169116.db2.gz AYHGOYHWDXGVPN-UHFFFAOYSA-N -1 1 532.619 1.411 50 0 KDAAMM N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000100686810 554449598 /nfs/dbraw/zinc/44/95/98/554449598.db2.gz RMRFSFXLFWWAJZ-TZRRMPRUSA-N -1 1 507.543 1.213 50 0 KDAAMM N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000100686812 554449523 /nfs/dbraw/zinc/44/95/23/554449523.db2.gz RMRFSFXLFWWAJZ-WXFUMESZSA-N -1 1 507.543 1.213 50 0 KDAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)c(NCc3ccccc3)cc2n(C)c1=O ZINC000101367044 554743934 /nfs/dbraw/zinc/74/39/34/554743934.db2.gz INMOPCABPLULAH-UHFFFAOYSA-N -1 1 534.598 1.841 50 0 KDAAMM CC(C)C[C@H](NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000102013656 1066395650 /nfs/dbraw/zinc/39/56/50/1066395650.db2.gz WUHOEYOFJCYKLD-SFHVURJKSA-N -1 1 539.541 1.448 50 0 KDAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 ZINC000102243956 554903220 /nfs/dbraw/zinc/90/32/20/554903220.db2.gz CEPSEKCGFASQRU-KRWDZBQOSA-N -1 1 539.632 1.870 50 0 KDAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccc2c(c1)OCCO2 ZINC000102243959 554903241 /nfs/dbraw/zinc/90/32/41/554903241.db2.gz CEPSEKCGFASQRU-QGZVFWFLSA-N -1 1 539.632 1.870 50 0 KDAAMM C[C@@H]1CN(C(=O)COC(=O)/C=C\c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)C[C@H](C)O1 ZINC000102924314 1066395716 /nfs/dbraw/zinc/39/57/16/1066395716.db2.gz CSFXNNNPOCCERY-RPBWUEMVSA-N -1 1 537.616 1.327 50 0 KDAAMM C[C@@H]1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)C[C@H](C)O1 ZINC000102924317 555148703 /nfs/dbraw/zinc/14/87/03/555148703.db2.gz CSFXNNNPOCCERY-FEUHHVOASA-N -1 1 537.616 1.327 50 0 KDAAMM C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000102975517 555185674 /nfs/dbraw/zinc/18/56/74/555185674.db2.gz UFCDFYFDCJOPQV-NSHDSACASA-N 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/nfs/dbraw/zinc/26/96/75/555269675.db2.gz QNXRPNYCMYZPLM-UHFFFAOYSA-N -1 1 555.565 1.993 50 0 KDAAMM CN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000103090877 555269645 /nfs/dbraw/zinc/26/96/45/555269645.db2.gz PWFDIBRVWLZGAC-QGZVFWFLSA-N -1 1 524.573 1.061 50 0 KDAAMM CN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000103090879 555269709 /nfs/dbraw/zinc/26/97/09/555269709.db2.gz PWFDIBRVWLZGAC-KRWDZBQOSA-N -1 1 524.573 1.061 50 0 KDAAMM C[C@@H]1CN(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)C[C@@H](C)O1 ZINC000105621150 571407936 /nfs/dbraw/zinc/40/79/36/571407936.db2.gz CSFXNNNPOCCERY-ZJJGVRJWSA-N -1 1 537.616 1.327 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)CC(N)=O ZINC000150484449 571514971 /nfs/dbraw/zinc/51/49/71/571514971.db2.gz MOIJAHWAZFJXSM-VEXUSMLFSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)CC(N)=O ZINC000150484449 571514969 /nfs/dbraw/zinc/51/49/69/571514969.db2.gz MOIJAHWAZFJXSM-VEXUSMLFSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)CC(N)=O ZINC000150484452 571514885 /nfs/dbraw/zinc/51/48/85/571514885.db2.gz MOIJAHWAZFJXSM-YGOYIFOWSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)CC(N)=O ZINC000150484452 571514883 /nfs/dbraw/zinc/51/48/83/571514883.db2.gz MOIJAHWAZFJXSM-YGOYIFOWSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)CC(N)=O ZINC000150484457 571514951 /nfs/dbraw/zinc/51/49/51/571514951.db2.gz MOIJAHWAZFJXSM-CTUHWIOQSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)CC(N)=O ZINC000150484457 571514949 /nfs/dbraw/zinc/51/49/49/571514949.db2.gz MOIJAHWAZFJXSM-CTUHWIOQSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)CC(N)=O ZINC000150484461 571515001 /nfs/dbraw/zinc/51/50/01/571515001.db2.gz MOIJAHWAZFJXSM-FOVJLYNBSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)CC(N)=O ZINC000150484461 571515000 /nfs/dbraw/zinc/51/50/00/571515000.db2.gz MOIJAHWAZFJXSM-FOVJLYNBSA-N -1 1 692.722 1.787 50 0 KDAAMM CC(C)C[C@H](NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150484841 1066417053 /nfs/dbraw/zinc/41/70/53/1066417053.db2.gz PYJURCRDINNEAV-SFTDATJTSA-N -1 1 639.662 1.679 50 0 KDAAMM CC(C)C[C@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150484841 1066417049 /nfs/dbraw/zinc/41/70/49/1066417049.db2.gz PYJURCRDINNEAV-SFTDATJTSA-N -1 1 639.662 1.679 50 0 KDAAMM CC(C)C[C@@H](NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150484842 1066417004 /nfs/dbraw/zinc/41/70/04/1066417004.db2.gz PYJURCRDINNEAV-LEWJYISDSA-N -1 1 639.662 1.679 50 0 KDAAMM CC(C)C[C@@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150484842 1066417001 /nfs/dbraw/zinc/41/70/01/1066417001.db2.gz PYJURCRDINNEAV-LEWJYISDSA-N -1 1 639.662 1.679 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000150484907 1066416959 /nfs/dbraw/zinc/41/69/59/1066416959.db2.gz WJZKBWUZYSGXBV-VXKWHMMOSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000150484907 1066416953 /nfs/dbraw/zinc/41/69/53/1066416953.db2.gz WJZKBWUZYSGXBV-VXKWHMMOSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000150484910 1066417029 /nfs/dbraw/zinc/41/70/29/1066417029.db2.gz WJZKBWUZYSGXBV-YADHBBJMSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000150484910 1066417025 /nfs/dbraw/zinc/41/70/25/1066417025.db2.gz WJZKBWUZYSGXBV-YADHBBJMSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000150484912 1066417084 /nfs/dbraw/zinc/41/70/84/1066417084.db2.gz WJZKBWUZYSGXBV-FCHUYYIVSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000150484912 1066417077 /nfs/dbraw/zinc/41/70/77/1066417077.db2.gz WJZKBWUZYSGXBV-FCHUYYIVSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000150484914 1066416983 /nfs/dbraw/zinc/41/69/83/1066416983.db2.gz WJZKBWUZYSGXBV-FGZHOGPDSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000150484914 1066416980 /nfs/dbraw/zinc/41/69/80/1066416980.db2.gz WJZKBWUZYSGXBV-FGZHOGPDSA-N -1 1 636.658 1.439 50 0 KDAAMM CC(C)C[C@H](NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000161172097 1066347947 /nfs/dbraw/zinc/34/79/47/1066347947.db2.gz PYJURCRDINNEAV-RTWAWAEBSA-N -1 1 639.662 1.470 50 0 KDAAMM CC(C)C[C@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000161172097 1066347936 /nfs/dbraw/zinc/34/79/36/1066347936.db2.gz PYJURCRDINNEAV-RTWAWAEBSA-N -1 1 639.662 1.470 50 0 KDAAMM CC(C)C[C@@H](NC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c([O-])c-2c(=O)c1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000161172217 1066348139 /nfs/dbraw/zinc/34/81/39/1066348139.db2.gz PYJURCRDINNEAV-NHCUHLMSSA-N -1 1 639.662 1.470 50 0 KDAAMM CC(C)C[C@@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000161172217 1066348127 /nfs/dbraw/zinc/34/81/27/1066348127.db2.gz PYJURCRDINNEAV-NHCUHLMSSA-N -1 1 639.662 1.470 50 0 KDAAMM CC(=O)CSc1nc(N)c(C(c2ccc3c(c2)OCO3)c2c(N)nc(SCC(C)=O)[nH]c2=O)c(=O)[n-]1 ZINC000221273828 571604138 /nfs/dbraw/zinc/60/41/38/571604138.db2.gz ZVBNAZTVLXTOQN-UHFFFAOYSA-N -1 1 530.588 1.289 50 0 KDAAMM CCOC(=O)CSc1nc(N)c(C(c2ccccc2)c2c(N)nc(SCC(=O)OCC)[nH]c2=O)c(=O)[n-]1 ZINC000221528795 571604124 /nfs/dbraw/zinc/60/41/24/571604124.db2.gz VVANOCUWBAFCHL-UHFFFAOYSA-N -1 1 546.631 1.508 50 0 KDAAMM C[C@@H]1CN(C(=O)COC(=O)/C=C\c2ccc(S(=O)(=O)[N-]c3cccc(S(N)(=O)=O)c3)cc2)C[C@@H](C)O1 ZINC000229968825 1066351004 /nfs/dbraw/zinc/35/10/04/1066351004.db2.gz CSFXNNNPOCCERY-RIDHJDLKSA-N -1 1 537.616 1.327 50 0 KDAAMM NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000252428458 562881724 /nfs/dbraw/zinc/88/17/24/562881724.db2.gz FWESCGPXJNVWGW-GSDHBNRESA-N -1 1 602.648 1.685 50 0 KDAAMM NC(=O)CC[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000252428459 572260571 /nfs/dbraw/zinc/26/05/71/572260571.db2.gz FWESCGPXJNVWGW-NXCFDTQHSA-N -1 1 602.648 1.685 50 0 KDAAMM COc1ccc(C=NNC(=O)C[NH+]2CCC(C(=O)NN=Cc3ccc(OC)c(OC)c3C(=O)[O-])CC2)c(C(=O)[O-])c1OC ZINC000252462537 572261309 /nfs/dbraw/zinc/26/13/09/572261309.db2.gz TZLGSUSIHREHMF-UHFFFAOYSA-N -1 1 599.597 1.430 50 0 KDAAMM CN(C)CC(=O)N1CCC2(Cc3cccc(c3)Oc3ccc(cc3)C[C@@H](C(=O)[O-])NC(=O)CCNC2=O)CC1 ZINC000952855954 1066359012 /nfs/dbraw/zinc/35/90/12/1066359012.db2.gz VYUCAWQFIOLZFD-DEOSSOPVSA-N -1 1 536.629 1.824 50 0 KDAAMM O=C1N[C@H]2CN(C(=O)c3cnc(C4CC4)[n-]c3=O)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl ZINC000952857978 1066368833 /nfs/dbraw/zinc/36/88/33/1066368833.db2.gz YNXVYYVOEABGDB-FPOVZHCZSA-N -1 1 539.980 1.927 50 0 KDAAMM