smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@]1(CCC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000001646023 561678332 /nfs/dbraw/zinc/67/83/32/561678332.db2.gz UPDSNELJZTZEMR-HKBQPEDESA-N -2 3 557.555 3.940 1 30 KHEFHL C/C=C/C=C/c1cc2c(F)c3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C=C(OC)C3=O)C1=O ZINC000003917861 561685295 /nfs/dbraw/zinc/68/52/95/561685295.db2.gz AWVCTSCMDRIBAM-MHSJTTIKSA-N -2 3 557.486 3.546 1 30 KHEFHL C/C=C/C=C/c1cc2c(F)c3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000003917861 561685293 /nfs/dbraw/zinc/68/52/93/561685293.db2.gz AWVCTSCMDRIBAM-MHSJTTIKSA-N -2 3 557.486 3.546 1 30 KHEFHL COC(=O)c1c(O)ccc([O-])c1C(=O)c1c([O-])cc2c(c1[O-])[C@@H]1C=C[C@]3(C2)C(C(=O)c2c(O)cc(C)cc2[C@@H]3OC(C)=O)C1=O ZINC000003939965 561689219 /nfs/dbraw/zinc/68/92/19/561689219.db2.gz OFAIMNXQEZOWPU-RXKIPKFJSA-N -3 3 614.559 3.893 1 30 KHEFHL CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000005537396 561696083 /nfs/dbraw/zinc/69/60/83/561696083.db2.gz FOVMYGKWXHMWCU-PMERELPUSA-N -2 3 543.528 3.550 1 30 KHEFHL O=C(C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(=O)(=O)[O-])cc1)N[O-] ZINC000026652963 561808748 /nfs/dbraw/zinc/80/87/48/561808748.db2.gz YQELKCVHKSQHTN-VPUSJEBWSA-N -2 3 587.739 3.582 1 30 KHEFHL CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC ZINC000026818242 561820693 /nfs/dbraw/zinc/82/06/93/561820693.db2.gz MUKLVGWLLLQZPD-OAQYLSRUSA-N -3 3 625.587 3.983 1 30 KHEFHL CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])[O-])ccc3c2)ccc1OC ZINC000026818247 561820617 /nfs/dbraw/zinc/82/06/17/561820617.db2.gz MUKLVGWLLLQZPD-NRFANRHFSA-N -3 3 625.587 3.983 1 30 KHEFHL CC(C)=CCC/C(C)=C/CC/C(C)=C/CN([O-])C(=O)CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C ZINC000027424096 561858129 /nfs/dbraw/zinc/85/81/29/561858129.db2.gz NUWRFBALXKTTTM-DELIQPLWSA-N -2 3 636.831 3.637 1 30 KHEFHL COc1cc(C#N)c([N-]C(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(OC)c1OC ZINC000027518704 561862484 /nfs/dbraw/zinc/86/24/84/561862484.db2.gz BSCXBOQQQJHXDL-UHFFFAOYSA-N -2 3 512.953 3.649 1 30 KHEFHL COc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)cc1OC ZINC000028701894 561947072 /nfs/dbraw/zinc/94/70/72/561947072.db2.gz DETKWZCQRDQNAY-MRXNPFEDSA-N -2 3 524.596 3.510 1 30 KHEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552314 562031323 /nfs/dbraw/zinc/03/13/23/562031323.db2.gz LAXCEGMCMLICAG-KDCSTBCASA-N -2 3 705.635 3.572 1 30 KHEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000029552314 562031321 /nfs/dbraw/zinc/03/13/21/562031321.db2.gz LAXCEGMCMLICAG-KDCSTBCASA-N -2 3 705.635 3.572 1 30 KHEFHL CCCCCCCc1cccc(C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-])c1 ZINC000043274118 562647289 /nfs/dbraw/zinc/64/72/89/562647289.db2.gz LWAZWSWCKUOPJI-VWONQZLDSA-N -2 3 522.708 3.544 1 30 KHEFHL CCCCCCCc1ccccc1C/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-] ZINC000043833541 562650926 /nfs/dbraw/zinc/65/09/26/562650926.db2.gz BSZUKEGBKGRCDL-ZUHOZKDVSA-N -2 3 522.708 3.544 1 30 KHEFHL C/C=C/C=C/c1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)C2=C(C1=O)C(=O)c1c(O)c(NC(C)C)cc([O-])c1C2=O ZINC000044265396 562652788 /nfs/dbraw/zinc/65/27/88/562652788.db2.gz BVRIPPYPKBDWBV-ASISWNIKSA-N -2 3 566.566 3.766 1 30 KHEFHL C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)ccc1[O-] ZINC000049112129 562664547 /nfs/dbraw/zinc/66/45/47/562664547.db2.gz ZYJAYPYOIZRNGL-YPZZKDGISA-N -2 3 503.134 3.702 1 30 KHEFHL C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(I)ccc1[O-] ZINC000049112130 562664550 /nfs/dbraw/zinc/66/45/50/562664550.db2.gz ZYJAYPYOIZRNGL-KTMXNEEYSA-N -2 3 503.134 3.702 1 30 KHEFHL O=C(NCCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1[O-] ZINC000049756841 562675247 /nfs/dbraw/zinc/67/52/47/562675247.db2.gz PTCJZGGHLKHYAD-KEBDBYFISA-N -2 3 550.134 3.546 1 30 KHEFHL O=C(NCCCC/N=C/c1cc(I)cc(I)c1[O-])c1ccccc1[O-] ZINC000049761890 562676191 /nfs/dbraw/zinc/67/61/91/562676191.db2.gz ZLLLEHMCOKXIJA-SRZZPIQSSA-N -2 3 564.161 3.936 1 30 KHEFHL C=C1[C@@H](O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c([O-])cc([O-])cc2o1 ZINC000049762105 562676337 /nfs/dbraw/zinc/67/63/37/562676337.db2.gz CDTPKMBNMQFXRP-YODCKONBSA-N -2 3 634.722 3.952 1 30 KHEFHL COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(N)n4)cc1c2Br)C3=O ZINC000049778382 562681236 /nfs/dbraw/zinc/68/12/36/562681236.db2.gz NUDHJGFJRMQEFH-XRJRIUJQSA-N -2 3 676.457 3.789 1 30 KHEFHL COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)C(=O)[C@]1(CCc2c1c([O-])c1c(=O)[nH]c(/C=C/c4csc(N)n4)cc1c2Br)C3=O ZINC000049778382 562681235 /nfs/dbraw/zinc/68/12/35/562681235.db2.gz NUDHJGFJRMQEFH-XRJRIUJQSA-N -2 3 676.457 3.789 1 30 KHEFHL Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(I)cc(I)c2[O-])c([O-])c1 ZINC000049780680 562682087 /nfs/dbraw/zinc/68/20/87/562682087.db2.gz WOXQRZVBSDKROY-CPOBKIPGSA-N -2 3 564.161 3.853 1 30 KHEFHL Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(I)cc(I)c2[O-])c([O-])c1 ZINC000049780681 562682096 /nfs/dbraw/zinc/68/20/96/562682096.db2.gz WOXQRZVBSDKROY-PQDFQZGZSA-N -2 3 564.161 3.853 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C ZINC000049780744 562682191 /nfs/dbraw/zinc/68/21/91/562682191.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C ZINC000049780744 562682190 /nfs/dbraw/zinc/68/21/90/562682190.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C ZINC000049780744 562682189 /nfs/dbraw/zinc/68/21/89/562682189.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C ZINC000049780745 562682204 /nfs/dbraw/zinc/68/22/04/562682204.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C ZINC000049780745 562682203 /nfs/dbraw/zinc/68/22/03/562682203.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C ZINC000049780745 562682202 /nfs/dbraw/zinc/68/22/02/562682202.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781082 562682649 /nfs/dbraw/zinc/68/26/49/562682649.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781082 562682648 /nfs/dbraw/zinc/68/26/48/562682648.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781082 562682647 /nfs/dbraw/zinc/68/26/47/562682647.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781083 562682600 /nfs/dbraw/zinc/68/26/00/562682600.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781083 562682599 /nfs/dbraw/zinc/68/25/99/562682599.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781083 562682598 /nfs/dbraw/zinc/68/25/98/562682598.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL C[C@@H](CNC(=O)c1ccccc1[O-])/N=C/c1cc(I)cc(I)c1[O-] ZINC000049781292 562682907 /nfs/dbraw/zinc/68/29/07/562682907.db2.gz UAMFJBHNQCJIOH-YPZZKDGISA-N -2 3 550.134 3.544 1 30 KHEFHL C[C@H](CNC(=O)c1ccccc1[O-])/N=C/c1cc(I)cc(I)c1[O-] ZINC000049781293 562682898 /nfs/dbraw/zinc/68/28/98/562682898.db2.gz UAMFJBHNQCJIOH-KTMXNEEYSA-N -2 3 550.134 3.544 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C ZINC000049781362 562683004 /nfs/dbraw/zinc/68/30/04/562683004.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C ZINC000049781362 562683003 /nfs/dbraw/zinc/68/30/03/562683003.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C ZINC000049781362 562683002 /nfs/dbraw/zinc/68/30/02/562683002.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(C(C)=O)=C([O-])[C@]13C ZINC000049781363 562682988 /nfs/dbraw/zinc/68/29/88/562682988.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]13C ZINC000049781363 562682987 /nfs/dbraw/zinc/68/29/87/562682987.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC([O-])=C(C(C)=O)C(=O)[C@]13C ZINC000049781363 562682986 /nfs/dbraw/zinc/68/29/86/562682986.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -2 3 556.527 3.738 1 30 KHEFHL CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049799829 562685457 /nfs/dbraw/zinc/68/54/57/562685457.db2.gz LAXCEGMCMLICAG-AZEKOWBBSA-N -2 3 705.635 3.572 1 30 KHEFHL CCCCC(=O)OCC(=O)C1=Cc2c([O-])c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049799829 562685456 /nfs/dbraw/zinc/68/54/56/562685456.db2.gz LAXCEGMCMLICAG-AZEKOWBBSA-N -2 3 705.635 3.572 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802419 562685668 /nfs/dbraw/zinc/68/56/68/562685668.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802419 562685667 /nfs/dbraw/zinc/68/56/67/562685667.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802419 562685666 /nfs/dbraw/zinc/68/56/66/562685666.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802420 562685696 /nfs/dbraw/zinc/68/56/96/562685696.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802420 562685695 /nfs/dbraw/zinc/68/56/95/562685695.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL CO[C@H]1Oc2cc([O-])c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802420 562685694 /nfs/dbraw/zinc/68/56/94/562685694.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -2 3 562.556 3.799 1 30 KHEFHL CCCCCCCc1ccc(C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])cc1 ZINC000071294727 562717001 /nfs/dbraw/zinc/71/70/01/562717001.db2.gz GLGVDFQPJBLXRY-KWNOTOTMSA-N -2 3 522.708 3.544 1 30 KHEFHL O=C(NCCCCCCNC(=O)/C(Cc1ccc([O-])c(Br)c1)=N/[O-])/C(Cc1ccc([O-])c(Br)c1)=N/[O-] ZINC000072118704 562723674 /nfs/dbraw/zinc/72/36/74/562723674.db2.gz VCOPVYRUOYSHRB-CZYCKNNWSA-N -4 3 628.318 3.861 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000073197723 562735428 /nfs/dbraw/zinc/73/54/28/562735428.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -2 3 543.528 3.927 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000073197723 562735427 /nfs/dbraw/zinc/73/54/27/562735427.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -2 3 543.528 3.927 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000073197723 562735426 /nfs/dbraw/zinc/73/54/26/562735426.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -2 3 543.528 3.927 1 30 KHEFHL COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000073198098 562735549 /nfs/dbraw/zinc/73/55/49/562735549.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -2 3 543.528 3.788 1 30 KHEFHL COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000073198098 562735548 /nfs/dbraw/zinc/73/55/48/562735548.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -2 3 543.528 3.788 1 30 KHEFHL COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c([O-])cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000073198098 562735547 /nfs/dbraw/zinc/73/55/47/562735547.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -2 3 543.528 3.788 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(C(=O)[O-])cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000073198099 562735574 /nfs/dbraw/zinc/73/55/74/562735574.db2.gz DJSOVBMLIKJXNJ-GDLZYMKVSA-N -3 3 529.501 3.700 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(C(=O)[O-])cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000073198099 562735573 /nfs/dbraw/zinc/73/55/73/562735573.db2.gz DJSOVBMLIKJXNJ-GDLZYMKVSA-N -3 3 529.501 3.700 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(C(=O)[O-])cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000073198099 562735572 /nfs/dbraw/zinc/73/55/72/562735572.db2.gz DJSOVBMLIKJXNJ-GDLZYMKVSA-N -3 3 529.501 3.700 1 30 KHEFHL CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000073333077 562738204 /nfs/dbraw/zinc/73/82/04/562738204.db2.gz FOVMYGKWXHMWCU-SSEXGKCCSA-N -2 3 543.528 3.550 1 30 KHEFHL CCCCCc1cc2cc3c(c([O-])c2c(=O)[nH]1)[C@@]1(CCC3)C(=O)c2c(c(O)c3c(c2[O-])C(=O)C(OC)=CC3=O)C1=O ZINC000073372777 562738487 /nfs/dbraw/zinc/73/84/87/562738487.db2.gz UPDSNELJZTZEMR-WJOKGBTCSA-N -2 3 557.555 3.940 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000082156810 562740724 /nfs/dbraw/zinc/74/07/24/562740724.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -2 3 501.491 3.707 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000082156810 562740723 /nfs/dbraw/zinc/74/07/23/562740723.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -2 3 501.491 3.707 1 30 KHEFHL COc1cc([O-])c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000082156810 562740722 /nfs/dbraw/zinc/74/07/22/562740722.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -2 3 501.491 3.707 1 30 KHEFHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 ZINC000082157763 562740987 /nfs/dbraw/zinc/74/09/87/562740987.db2.gz BLWRXBJLGDZTHH-UHFFFAOYSA-N -2 3 627.104 3.741 1 30 KHEFHL CS(=O)(=O)[N-]c1cccc(S(=O)(=O)[N-]C(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1 ZINC000082164935 562741292 /nfs/dbraw/zinc/74/12/92/562741292.db2.gz CDTLONANIBXQJQ-UHFFFAOYSA-N -2 3 627.104 3.741 1 30 in-vitro KHEFHL COc1cc([O-])c2c3c1c1c(OC)cc([O-])c4c1c1c3C(=C(OC)C2=O)[C@@]2(C(C)=O)O[C@@H](C)C[C@@]1(O2)[C@@H](OC)C4=O ZINC000084602514 562744022 /nfs/dbraw/zinc/74/40/22/562744022.db2.gz UGUJKMQYMPNTTH-CYGBTTJPSA-N -2 3 562.527 3.506 1 30 KHEFHL COc1cc([O-])c2c3c1c1c(OC)cc([O-])c4c1c1c3C(=C(OC)C2=O)[C@]2(C(C)=O)O[C@@H](C)C[C@]1(O2)[C@H](OC)C4=O ZINC000084602516 562744059 /nfs/dbraw/zinc/74/40/59/562744059.db2.gz UGUJKMQYMPNTTH-TYQMDDDJSA-N -2 3 562.527 3.506 1 30 KHEFHL COc1cc([O-])c2c3c4c5c6c(c([O-])cc(OC)c6c13)C(=O)[C@@]1(OC)O[C@@H](C)C[C@@]51[C@@H](C(C)=O)C4=C(OC)C2=O ZINC000084615687 562744535 /nfs/dbraw/zinc/74/45/35/562744535.db2.gz WUBQUBVAIZYHTL-UWSPMFCQSA-N -2 3 546.528 3.780 1 30 KHEFHL COc1cc([O-])c2c3c4c5c6c(c([O-])cc(OC)c6c13)C(=O)[C@@H](OC)[C@@]51C[C@H](C)O[C@@]1(C(C)=O)C4=C(OC)C2=O ZINC000084617401 562744928 /nfs/dbraw/zinc/74/49/28/562744928.db2.gz FAEMLLNCUQWZAR-BGUSSPSCSA-N -2 3 546.528 3.575 1 30 KHEFHL COc1cc(=O)c2c([O-])c(NCCS(=O)(=O)[O-])c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=O)=C(C)C3 ZINC000084668423 562747630 /nfs/dbraw/zinc/74/76/30/562747630.db2.gz GUGJVYVHPBEHNN-UHFFFAOYSA-N -3 3 621.620 3.551 1 30 KHEFHL COc1cc([O-])c2c(=O)c(NCCS(=O)(=O)[O-])c3c4c2c1c1c(OC)cc(=O)c2c([O-])c(OC)c(c4c21)C(C(C)=O)=C(C)C3 ZINC000084668423 562747629 /nfs/dbraw/zinc/74/76/29/562747629.db2.gz GUGJVYVHPBEHNN-UHFFFAOYSA-N -3 3 621.620 3.551 1 30 KHEFHL Cc1cc2cc(C(=O)[O-])cc(O[C@@H]3O[C@H]4[C@@H](OC#CCC5CCC4(O)CC5)[C@H](O)[C@H]3O)c2c([O-])c1C(=O)CCc1ccccc1 ZINC000085511805 291820707 /nfs/dbraw/zinc/82/07/07/291820707.db2.gz LZGUWGPVXQKIGA-VDBTZAIMSA-N -2 3 616.663 3.864 1 30 biogenic,in-vitro KHEFHL CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095536530 562753917 /nfs/dbraw/zinc/75/39/17/562753917.db2.gz OLDCNNJFIHRCLX-PIXAVGEUSA-N -2 3 773.657 3.938 1 30 KHEFHL Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C([O-])=C1C(=O)C=CC(=O)[C@]1(C)O3)C([O-])=C1C(=O)C=C[C@H](O)[C@]1(C)O2 ZINC000100091409 562806785 /nfs/dbraw/zinc/80/67/85/562806785.db2.gz DRYAIORIKWDUCC-AHFZSLFQSA-N -3 3 544.512 3.743 1 30 in-vitro KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100754283 562807505 /nfs/dbraw/zinc/80/75/05/562807505.db2.gz OQAFAMDVWLVULW-PNFQANMCSA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 ZINC000100754283 562807504 /nfs/dbraw/zinc/80/75/04/562807504.db2.gz OQAFAMDVWLVULW-PNFQANMCSA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100754289 562807547 /nfs/dbraw/zinc/80/75/47/562807547.db2.gz OQAFAMDVWLVULW-ZKQOWDABSA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 ZINC000100754289 562807546 /nfs/dbraw/zinc/80/75/46/562807546.db2.gz OQAFAMDVWLVULW-ZKQOWDABSA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100754295 562807493 /nfs/dbraw/zinc/80/74/93/562807493.db2.gz OQAFAMDVWLVULW-FFQYFHFASA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 ZINC000100754295 562807492 /nfs/dbraw/zinc/80/74/92/562807492.db2.gz OQAFAMDVWLVULW-FFQYFHFASA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100754300 562807561 /nfs/dbraw/zinc/80/75/61/562807561.db2.gz OQAFAMDVWLVULW-UZMPCLCSSA-N -2 3 616.777 3.506 1 30 KHEFHL CCCCCCCCCCSC[C@H]1c2cccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 ZINC000100754300 562807560 /nfs/dbraw/zinc/80/75/60/562807560.db2.gz OQAFAMDVWLVULW-UZMPCLCSSA-N -2 3 616.777 3.506 1 30 KHEFHL Cc1cc([O-])c2c(c1)C(=O)c1ccc3c(c1C2=O)O[C@@]12O[C@@H](C)[C@H]4[C@@]31C(=C([O-])c1c(O)cccc12)C(=O)C[C@@]4(C)O ZINC000101668089 562811636 /nfs/dbraw/zinc/81/16/36/562811636.db2.gz QHVNYJIFSJQQAS-WDTUAYOASA-N -2 3 552.535 3.863 1 30 KHEFHL CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169369008 562864655 /nfs/dbraw/zinc/86/46/55/562864655.db2.gz YAYWGSTYEKWOPL-JROIKEAHSA-N -2 3 823.664 3.733 1 30 KHEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(N)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844195 562889218 /nfs/dbraw/zinc/88/92/18/562889218.db2.gz YFTKZLKDLFNELM-DYHYXBTNSA-N -2 3 823.941 3.579 1 30 KHEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(N)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000299844196 562889197 /nfs/dbraw/zinc/88/91/97/562889197.db2.gz YFTKZLKDLFNELM-LSQYZTHZSA-N -2 3 823.941 3.579 1 30 KHEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(N)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844197 562889212 /nfs/dbraw/zinc/88/92/12/562889212.db2.gz YFTKZLKDLFNELM-MZLGCIOKSA-N -2 3 823.941 3.579 1 30 KHEFHL CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c([O-])c(/C=N/N5CCN(N)CC5)c(c(O)c4c([O-])c3C)NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000299844198 562889203 /nfs/dbraw/zinc/88/92/03/562889203.db2.gz YFTKZLKDLFNELM-SWCONOMESA-N -2 3 823.941 3.579 1 30 KHEFHL