smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2cc3c(=O)n(-c4cc(Br)ccc4O)c(=O)c3cc2c(=O)n1-c1cc(Br)ccc1[O-] ZINC000000820921 551544149 /nfs/dbraw/zinc/54/41/49/551544149.db2.gz BWPCNPARGIOPIP-UHFFFAOYSA-N -1 1 558.138 2.827 50 0 KFAAMM O=C(CS(=O)(=O)[N-]c1ccc(Br)cc1)CS(=O)(=O)Nc1ccc(Br)cc1 ZINC000001024264 551597516 /nfs/dbraw/zinc/59/75/16/551597516.db2.gz SGEODSFPVAIQJW-UHFFFAOYSA-N -1 1 526.228 2.964 50 0 KFAAMM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)C(=O)N3)cc1 ZINC000001876431 551722524 /nfs/dbraw/zinc/72/25/24/551722524.db2.gz SAILKJJQHAONFU-FQEVSTJZSA-N -1 1 512.366 2.993 50 0 KFAAMM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2cccc(C(F)(F)F)c2)(C(F)(F)F)C(=O)N3)cc1 ZINC000001876432 551722505 /nfs/dbraw/zinc/72/25/05/551722505.db2.gz SAILKJJQHAONFU-HXUWFJFHSA-N -1 1 512.366 2.993 50 0 KFAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2ccc(I)cc2)c1=O ZINC000002128847 551772446 /nfs/dbraw/zinc/77/24/46/551772446.db2.gz QHNXHVXFYWIWDC-LJQANCHMSA-N -1 1 530.322 2.561 50 0 biogenic KFAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2ccc(I)cc2)c1=O ZINC000002128848 551772435 /nfs/dbraw/zinc/77/24/35/551772435.db2.gz QHNXHVXFYWIWDC-IBGZPJMESA-N -1 1 530.322 2.561 50 0 biogenic KFAAMM COc1cc(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)n(C)c2=S)cc(OC)c1OC ZINC000002151401 551778343 /nfs/dbraw/zinc/77/83/43/551778343.db2.gz FIVGPUXVPCMHDA-HXUWFJFHSA-N -1 1 543.598 2.951 50 0 biogenic KFAAMM COc1cc(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)n(C)c2=S)cc(OC)c1OC ZINC000002151405 551778403 /nfs/dbraw/zinc/77/84/03/551778403.db2.gz FIVGPUXVPCMHDA-FQEVSTJZSA-N -1 1 543.598 2.951 50 0 biogenic KFAAMM O=c1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)c2ccc([O-])cc2o1 ZINC000002619511 552137533 /nfs/dbraw/zinc/13/75/33/552137533.db2.gz OTMUYGLJMHCTHW-UHFFFAOYSA-N -1 1 501.542 2.862 50 0 KFAAMM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000002637208 552141257 /nfs/dbraw/zinc/14/12/57/552141257.db2.gz ONKUUOIEDHQGJV-UHFFFAOYSA-N -1 1 529.502 2.903 50 0 KFAAMM O=C(COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl)N1CCOCC1 ZINC000003237775 552317283 /nfs/dbraw/zinc/31/72/83/552317283.db2.gz NKPRSKBDEMYITK-UHFFFAOYSA-N -1 1 517.785 2.919 50 0 KFAAMM C[C@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000003269026 552331326 /nfs/dbraw/zinc/33/13/26/552331326.db2.gz NYLCWEVWTNOQJC-KWJIGKFDSA-N -1 1 555.634 2.669 50 0 KFAAMM O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003279754 552335656 /nfs/dbraw/zinc/33/56/56/552335656.db2.gz UWPOESHXJBRSMB-UHFFFAOYSA-N -1 1 508.508 2.712 50 0 KFAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)OCO2 ZINC000003301493 552346191 /nfs/dbraw/zinc/34/61/91/552346191.db2.gz PXMPGYCXKPWZMT-UHFFFAOYSA-N -1 1 512.496 2.783 50 0 KFAAMM O=S1(=O)N=C2CCCCCN2[C@@H](CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)[N-]1 ZINC000003331810 552359577 /nfs/dbraw/zinc/35/95/77/552359577.db2.gz WPEKQDDAELGANF-NRFANRHFSA-N -1 1 507.661 2.933 50 0 KFAAMM O=S1(=O)N=C2CCCCCN2[C@H](CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)[N-]1 ZINC000003331812 552359586 /nfs/dbraw/zinc/35/95/86/552359586.db2.gz WPEKQDDAELGANF-OAQYLSRUSA-N -1 1 507.661 2.933 50 0 KFAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCCc1ccc(F)cc1 ZINC000003338633 552361909 /nfs/dbraw/zinc/36/19/09/552361909.db2.gz BZTCPEVZPLVXFW-UHFFFAOYSA-N -1 1 514.531 2.913 50 0 KFAAMM COc1ccc(CNC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1OC ZINC000003362084 552371745 /nfs/dbraw/zinc/37/17/45/552371745.db2.gz KBGQAQFMWFDZNX-UHFFFAOYSA-N -1 1 542.566 2.749 50 0 KFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1C ZINC000003363666 552372445 /nfs/dbraw/zinc/37/24/45/552372445.db2.gz KEQFJNVQBQHMOW-UHFFFAOYSA-N -1 1 517.585 2.547 50 0 KFAAMM COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1C ZINC000003378734 552377397 /nfs/dbraw/zinc/37/73/97/552377397.db2.gz MTPSCOXIDACXDL-AWEZNQCLSA-N -1 1 540.554 2.817 50 0 KFAAMM COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000003379151 552377576 /nfs/dbraw/zinc/37/75/76/552377576.db2.gz AICWGTOGGNNUJN-CQSZACIVSA-N -1 1 510.528 2.850 50 0 KFAAMM O=C(COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(C(=O)c2ccco2)CC1 ZINC000003397074 552380118 /nfs/dbraw/zinc/38/01/18/552380118.db2.gz SCWJYUCWGJVXFV-UHFFFAOYSA-N -1 1 533.509 2.500 50 0 KFAAMM O=C([O-])c1c(I)cc(I)c(O)c1I ZINC000004118743 552438970 /nfs/dbraw/zinc/43/89/70/552438970.db2.gz GIAVHGFPMPSIFI-UHFFFAOYSA-N -1 1 515.810 2.904 50 0 in-vitro KFAAMM C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000004377942 552458548 /nfs/dbraw/zinc/45/85/48/552458548.db2.gz NYLCWEVWTNOQJC-PSSQXEACSA-N -1 1 555.634 2.669 50 0 KFAAMM COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000004529172 552463191 /nfs/dbraw/zinc/46/31/91/552463191.db2.gz AICWGTOGGNNUJN-AWEZNQCLSA-N -1 1 510.528 2.850 50 0 KFAAMM COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)c1C ZINC000004633455 552469233 /nfs/dbraw/zinc/46/92/33/552469233.db2.gz MTPSCOXIDACXDL-CQSZACIVSA-N -1 1 540.554 2.817 50 0 KFAAMM CCOC(=O)N[C@@]([N-]c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F ZINC000005729452 552507873 /nfs/dbraw/zinc/50/78/73/552507873.db2.gz KGIPRPGSWXIOOJ-IBGZPJMESA-N -1 1 519.502 2.874 50 0 KFAAMM CC(C)[C@H](OC(=O)Cc1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)NC(N)=O ZINC000006144759 552547295 /nfs/dbraw/zinc/54/72/95/552547295.db2.gz MSJQSRLXWORBPZ-SFHVURJKSA-N -1 1 501.483 2.811 50 0 KFAAMM CC(C)[C@@H](OC(=O)Cc1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)NC(N)=O ZINC000006144761 552547254 /nfs/dbraw/zinc/54/72/54/552547254.db2.gz MSJQSRLXWORBPZ-GOSISDBHSA-N -1 1 501.483 2.811 50 0 KFAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCOCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000006181026 552561308 /nfs/dbraw/zinc/56/13/08/552561308.db2.gz QCFMCZBDWFPPKE-IRLDBZIGSA-N -1 1 564.664 2.754 50 0 KFAAMM CCN(Cc1ccccc1)C(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006181050 552561180 /nfs/dbraw/zinc/56/11/80/552561180.db2.gz UQUXQYXNTNUHTK-UHFFFAOYSA-N -1 1 511.600 2.718 50 0 KFAAMM CCOc1ccccc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1 ZINC000006181173 552561200 /nfs/dbraw/zinc/56/12/00/552561200.db2.gz COGMQMGOSFFEEJ-UHFFFAOYSA-N -1 1 527.599 2.731 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(CC)cc4)cc3c2=O)CC1 ZINC000006181208 552561262 /nfs/dbraw/zinc/56/12/62/552561262.db2.gz JHHHOPVSAJAPJM-UHFFFAOYSA-N -1 1 526.615 2.830 50 0 KFAAMM COCCN(CCOC)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1=O ZINC000006181231 552561131 /nfs/dbraw/zinc/56/11/31/552561131.db2.gz BUVPRAGEAOGNFB-UHFFFAOYSA-N -1 1 507.996 2.742 50 0 KFAAMM COCCN(CCOC)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000006181241 552561147 /nfs/dbraw/zinc/56/11/47/552561147.db2.gz XXBWXALMQKTSTP-UHFFFAOYSA-N -1 1 552.447 2.851 50 0 KFAAMM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1 ZINC000006181249 552561770 /nfs/dbraw/zinc/56/17/70/552561770.db2.gz WTXHYCKTXIFHDQ-UHFFFAOYSA-N -1 1 517.991 2.986 50 0 KFAAMM Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCC5(CC4)OCCO5)c(=O)c3c2)c1 ZINC000006181338 552561758 /nfs/dbraw/zinc/56/17/58/552561758.db2.gz DKIWVULNFXHGLU-UHFFFAOYSA-N -1 1 511.600 2.949 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(CC)c4ccc(F)cc4)cc3c2=O)CC1 ZINC000006181356 552561673 /nfs/dbraw/zinc/56/16/73/552561673.db2.gz REUSUGLWDYTWBN-UHFFFAOYSA-N -1 1 530.578 2.797 50 0 KFAAMM O=C(NC1CC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000006235133 552571825 /nfs/dbraw/zinc/57/18/25/552571825.db2.gz XMTZAUCZFOMKMC-QUCCMNQESA-N -1 1 562.648 2.936 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccccc4CC)cc3c2=O)CC1 ZINC000006296648 552579106 /nfs/dbraw/zinc/57/91/06/552579106.db2.gz XJUCXJNXBFUZCN-UHFFFAOYSA-N -1 1 526.615 2.830 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(OCC)cc4)cc3c2=O)CC1 ZINC000006296670 552579028 /nfs/dbraw/zinc/57/90/28/552579028.db2.gz PUMVFSXCHXKPFR-UHFFFAOYSA-N -1 1 542.614 2.666 50 0 KFAAMM COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000006296747 552579386 /nfs/dbraw/zinc/57/93/86/552579386.db2.gz KYIYVGLQDGVEDC-UHFFFAOYSA-N -1 1 508.394 2.882 50 0 KFAAMM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCOCC3)c(=O)c2c1 ZINC000006296758 552579352 /nfs/dbraw/zinc/57/93/52/552579352.db2.gz HUIJNMGQDDJEJW-UHFFFAOYSA-N -1 1 506.378 2.588 50 0 KFAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2N2CCOCC2)cc1 ZINC000008811779 553149282 /nfs/dbraw/zinc/14/92/82/553149282.db2.gz XJZWZWMJMYFBSG-UHFFFAOYSA-N -1 1 525.583 2.991 50 0 KFAAMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1 ZINC000008815798 553151672 /nfs/dbraw/zinc/15/16/72/553151672.db2.gz MZRNAFVUVUOSDE-UHFFFAOYSA-N -1 1 505.961 2.924 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccc(C)c(C)c4)cc3c2=O)CC1 ZINC000009490551 553273909 /nfs/dbraw/zinc/27/39/09/553273909.db2.gz RGNMFUCOCLCMIX-UHFFFAOYSA-N -1 1 526.615 2.884 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2=O)CC1 ZINC000009490569 553273914 /nfs/dbraw/zinc/27/39/14/553273914.db2.gz XSSVICMZGAWONK-UHFFFAOYSA-N -1 1 526.615 2.884 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4ccccc4C)cc3c2=O)CC1 ZINC000009490573 553273930 /nfs/dbraw/zinc/27/39/30/553273930.db2.gz ZGWCVHQEYQORDV-UHFFFAOYSA-N -1 1 512.588 2.576 50 0 KFAAMM Nc1nc(SCC(=O)Nc2ccc(F)cc2F)[n-]c(=O)c1NC(=O)c1ccc(Br)o1 ZINC000009518239 553276337 /nfs/dbraw/zinc/27/63/37/553276337.db2.gz RUUQXPGKTFFTOI-UHFFFAOYSA-N -1 1 500.281 2.969 50 0 KFAAMM CC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[n-]2)cc1 ZINC000009518242 553276531 /nfs/dbraw/zinc/27/65/31/553276531.db2.gz ZXBCTUUDNLFLPB-UHFFFAOYSA-N -1 1 506.338 2.893 50 0 KFAAMM CCOC(=O)N1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)c4cccc(C)c4)cc3c2=O)CC1 ZINC000009543264 553277966 /nfs/dbraw/zinc/27/79/66/553277966.db2.gz SUEOLPHUAOSAAP-UHFFFAOYSA-N -1 1 512.588 2.576 50 0 KFAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(C4CCCCC4)cc3)c(N3CCOCC3)cc2n(C)c(=O)c1=O ZINC000009645722 553293033 /nfs/dbraw/zinc/29/30/33/553293033.db2.gz LAMUXWMTBCGEDW-UHFFFAOYSA-N -1 1 512.632 2.922 50 0 KFAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)c(N3CCCCC3)cc2n(C)c(=O)c1=O ZINC000009686026 553297383 /nfs/dbraw/zinc/29/73/83/553297383.db2.gz PSFHLGIKCSVXOU-UHFFFAOYSA-N -1 1 507.410 2.791 50 0 KFAAMM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc2c(c1)OCO2 ZINC000010058961 553327137 /nfs/dbraw/zinc/32/71/37/553327137.db2.gz NIQULSRIKJBCPX-UHFFFAOYSA-N -1 1 503.558 2.621 50 0 KFAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 ZINC000010058962 553327166 /nfs/dbraw/zinc/32/71/66/553327166.db2.gz MQHBNYSMLRRYCE-UHFFFAOYSA-N -1 1 517.585 2.929 50 0 KFAAMM Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)NC4CC4)c3)cc2)n1C ZINC000012372080 553360694 /nfs/dbraw/zinc/36/06/94/553360694.db2.gz STIFJWFWZJKKOH-UHFFFAOYSA-N -1 1 504.634 2.849 50 0 KFAAMM CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(-c4ncc(CN5CCOCC5)s4)cc3)cc21 ZINC000012416805 553365221 /nfs/dbraw/zinc/36/52/21/553365221.db2.gz ICJVTGXZBCUASV-UHFFFAOYSA-N -1 1 500.602 2.798 50 0 KFAAMM Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000012520833 553382593 /nfs/dbraw/zinc/38/25/93/553382593.db2.gz YCHZWTTVQCEUAM-UHFFFAOYSA-N -1 1 507.572 2.985 50 0 KFAAMM O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012528754 553384617 /nfs/dbraw/zinc/38/46/17/553384617.db2.gz OUJMBJAZHGOZTN-UHFFFAOYSA-N -1 1 519.576 2.900 50 0 KFAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)cc2)cc1 ZINC000012532361 553386620 /nfs/dbraw/zinc/38/66/20/553386620.db2.gz OULPNAOLNHLMOH-UHFFFAOYSA-N -1 1 501.517 2.662 50 0 KFAAMM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)CC2)cc1 ZINC000012536122 553387663 /nfs/dbraw/zinc/38/76/63/553387663.db2.gz HIGAXYSWPVOFKC-UHFFFAOYSA-N -1 1 515.613 2.643 50 0 KFAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)c2)cc1 ZINC000012539063 553388403 /nfs/dbraw/zinc/38/84/03/553388403.db2.gz DLNVRMMVIBPJEV-UHFFFAOYSA-N -1 1 514.556 2.986 50 0 KFAAMM NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C=CC(=O)OCC(=O)c3ccccc3)cc2)c1 ZINC000012565776 553396794 /nfs/dbraw/zinc/39/67/94/553396794.db2.gz HQKBYBSRDVXFRB-SDNWHVSQSA-N -1 1 500.554 2.574 50 0 KFAAMM Cc1oc(NC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c2c1c(C)n[nH]c2=O ZINC000012684243 553413050 /nfs/dbraw/zinc/41/30/50/553413050.db2.gz RTFKYABLRZAFSF-UHFFFAOYSA-N -1 1 514.491 2.868 50 0 KFAAMM 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/nfs/dbraw/zinc/19/62/40/555196240.db2.gz SJTRWLDZPHBWRN-UHFFFAOYSA-N -1 1 523.493 2.735 50 0 KFAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CNS(=O)(=O)/C=C\c2ccccc2)c1 ZINC000102998679 1059014038 /nfs/dbraw/zinc/01/40/38/1059014038.db2.gz VQIFEIHEKZMHAG-AQTBWJFISA-N -1 1 586.692 2.861 50 0 KFAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cc2)cc1 ZINC000102998749 555197979 /nfs/dbraw/zinc/19/79/79/555197979.db2.gz QULYEELUDPLOIW-UHFFFAOYSA-N -1 1 600.719 2.906 50 0 KFAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3nn(C)c(=O)c4ccccc43)ccc2N2CCOCC2)cc1 ZINC000103012002 555206718 /nfs/dbraw/zinc/20/67/18/555206718.db2.gz FAAYUXYTFUPQHF-UHFFFAOYSA-N -1 1 549.609 2.832 50 0 KFAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CN2C(=O)c3ccccc3C2=O)c1 ZINC000103012210 555207065 /nfs/dbraw/zinc/20/70/65/555207065.db2.gz NZSYCSUFPWTQAX-UHFFFAOYSA-N -1 1 550.593 2.567 50 0 KFAAMM CCOC(=O)C1=C(NC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)[N-]c2ccccc2N=C1CC ZINC000103022881 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ZINC000103096666 555274311 /nfs/dbraw/zinc/27/43/11/555274311.db2.gz CDASOOQFTMDHPT-UHFFFAOYSA-N -1 1 573.649 2.612 50 0 KFAAMM O=C(COC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)NC(=O)C1CCCCC1 ZINC000103116141 555288278 /nfs/dbraw/zinc/28/82/78/555288278.db2.gz QAJMADYCJQEGPU-UHFFFAOYSA-N -1 1 530.224 2.801 50 0 KFAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)CNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000103116192 555288292 /nfs/dbraw/zinc/28/82/92/555288292.db2.gz VFRJZPLGSFIYPE-UHFFFAOYSA-N -1 1 542.410 2.511 50 0 KFAAMM Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)c(C)c1 ZINC000103307519 555356760 /nfs/dbraw/zinc/35/67/60/555356760.db2.gz IILKNAMURPBFPI-UHFFFAOYSA-N -1 1 550.729 2.524 50 0 KFAAMM NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000104039546 571371621 /nfs/dbraw/zinc/37/16/21/571371621.db2.gz FCCUWKPTCIBKQH-RPWUZVMVSA-N -1 1 613.623 2.519 50 0 biogenic KFAAMM 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COc1ccc(CCn2c3c(c(=O)[n-]c2=S)[C@@](NS(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(=O)N3)cc1OC ZINC000150351291 571462097 /nfs/dbraw/zinc/46/20/97/571462097.db2.gz HOQSWFFJSBRSGZ-DEOSSOPVSA-N -1 1 627.623 2.812 50 0 KFAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2c(I)cc(I)cc2I)n1 ZINC000150481132 571512395 /nfs/dbraw/zinc/51/23/95/571512395.db2.gz VJWRJJBKARMKND-UHFFFAOYSA-N -1 1 654.009 2.897 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nn[n-]n3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217707873 1059483807 /nfs/dbraw/zinc/48/38/07/1059483807.db2.gz ADHMNORVDPKUGL-FQEVSTJZSA-N -1 1 565.631 2.987 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nnn[n-]3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217707873 1059483799 /nfs/dbraw/zinc/48/37/99/1059483799.db2.gz ADHMNORVDPKUGL-FQEVSTJZSA-N -1 1 565.631 2.987 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nn[n-]n3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217719741 1059483694 /nfs/dbraw/zinc/48/36/94/1059483694.db2.gz QUSSTJDKFMTKAS-FPOVZHCZSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nnn[n-]3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217719741 1059483684 /nfs/dbraw/zinc/48/36/84/1059483684.db2.gz QUSSTJDKFMTKAS-FPOVZHCZSA-N -1 1 565.631 2.841 50 0 KFAAMM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C(=O)N1Cc1ccccc1 ZINC000230035741 572181158 /nfs/dbraw/zinc/18/11/58/572181158.db2.gz KEBJFDRNPVYDHT-IADCTJSHSA-N -1 1 505.534 2.824 50 0 KFAAMM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C(=O)N1Cc1ccccc1 ZINC000230035748 572181073 /nfs/dbraw/zinc/18/10/73/572181073.db2.gz KEBJFDRNPVYDHT-MUAVYFROSA-N -1 1 505.534 2.824 50 0 KFAAMM COc1cc([C@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])c3ccccc3oc2=O)c(OC)c2c1OCO2 ZINC000253470613 572289477 /nfs/dbraw/zinc/28/94/77/572289477.db2.gz PIHQLUQMFJNKJE-INIZCTEOSA-N -1 1 507.499 2.849 50 0 KFAAMM COc1cc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])c3ccccc3oc2=O)c(OC)c2c1OCO2 ZINC000253470614 572289516 /nfs/dbraw/zinc/28/95/16/572289516.db2.gz PIHQLUQMFJNKJE-MRXNPFEDSA-N -1 1 507.499 2.849 50 0 KFAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N=NC(C(C)=O)C(N)=O)c2)cc1Br ZINC000254521667 1059756909 /nfs/dbraw/zinc/75/69/09/1059756909.db2.gz LEIJJMHYQSQJRI-UHFFFAOYSA-N -1 1 503.762 2.754 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nn[n-]n3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413138 1059005645 /nfs/dbraw/zinc/00/56/45/1059005645.db2.gz ADHMNORVDPKUGL-HXUWFJFHSA-N -1 1 565.631 2.987 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nnn[n-]3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413138 1059005623 /nfs/dbraw/zinc/00/56/23/1059005623.db2.gz ADHMNORVDPKUGL-HXUWFJFHSA-N -1 1 565.631 2.987 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nn[n-]n3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413673 1059005544 /nfs/dbraw/zinc/00/55/44/1059005544.db2.gz QUSSTJDKFMTKAS-CTNGQTDRSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3nnn[n-]3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413673 1059005524 /nfs/dbraw/zinc/00/55/24/1059005524.db2.gz QUSSTJDKFMTKAS-CTNGQTDRSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nn[n-]n3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000409413675 1059006026 /nfs/dbraw/zinc/00/60/26/1059006026.db2.gz QUSSTJDKFMTKAS-PZJWPPBQSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nnn[n-]3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000409413675 1059006003 /nfs/dbraw/zinc/00/60/03/1059006003.db2.gz QUSSTJDKFMTKAS-PZJWPPBQSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nn[n-]n3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413676 1059005914 /nfs/dbraw/zinc/00/59/14/1059005914.db2.gz QUSSTJDKFMTKAS-TZIWHRDSSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3nnn[n-]3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000409413676 1059005891 /nfs/dbraw/zinc/00/58/91/1059005891.db2.gz QUSSTJDKFMTKAS-TZIWHRDSSA-N -1 1 565.631 2.841 50 0 KFAAMM COc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000524730452 1059008862 /nfs/dbraw/zinc/00/88/62/1059008862.db2.gz JOYDMNWJBUHQIR-GOSISDBHSA-N -1 1 540.525 2.655 50 0 KFAAMM COc1ccc([C@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000524730453 1059008920 /nfs/dbraw/zinc/00/89/20/1059008920.db2.gz JOYDMNWJBUHQIR-SFHVURJKSA-N -1 1 540.525 2.655 50 0 KFAAMM COc1ccc([C@@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000888089898 1059077209 /nfs/dbraw/zinc/07/72/09/1059077209.db2.gz OLSRKKVEPIVIEE-GOSISDBHSA-N -1 1 540.525 2.655 50 0 KFAAMM COc1ccc([C@H](CC(=O)Nc2ccc(C(=O)NCC(=O)[O-])cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000888089899 1059077148 /nfs/dbraw/zinc/07/71/48/1059077148.db2.gz OLSRKKVEPIVIEE-SFHVURJKSA-N -1 1 540.525 2.655 50 0 KFAAMM Cc1cnn(C)c1CN1CCC2(Cc3cccc(c3)Oc3ccc(cc3)C[C@@H](C(=O)[O-])NC(=O)CCNC2=O)CC1 ZINC000952861575 1059510692 /nfs/dbraw/zinc/51/06/92/1059510692.db2.gz DKEUFXAXLQBBFA-SANMLTNESA-N -1 1 559.667 2.978 50 0 KFAAMM Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc([O-])cn3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952864157 1059527668 /nfs/dbraw/zinc/52/76/68/1059527668.db2.gz MAXGKHZVOZVSSZ-LOSJGSFVSA-N -1 1 530.581 2.890 50 0 KFAAMM CN1CC(=O)N[C@H]2CN(C(=O)c3ccc([O-])cn3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O ZINC000952864892 1059532691 /nfs/dbraw/zinc/53/26/91/1059532691.db2.gz NKNLNJDTZZDIBB-RRPNLBNLSA-N -1 1 544.608 2.900 50 0 KFAAMM Cn1cncc1CN1CCC2(Cc3cccc(c3)Oc3ccc(cc3)C[C@@H](C(=O)[O-])NC(=O)CCNC2=O)CC1 ZINC000952977502 1059542224 /nfs/dbraw/zinc/54/22/24/1059542224.db2.gz UBRBWZRRQWFRES-SANMLTNESA-N -1 1 545.640 2.669 50 0 KFAAMM