smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc([O-])cc3)C[C@@]3(C)O[C@H]3C[C@@]12C ZINC000031157373 291353592 /nfs/dbraw/zinc/35/35/92/291353592.db2.gz QNFWPNYXMSTZBB-XYDMOHMCSA-N -1 3 432.513 3.214 40 30 biogenic,in-vitro IGEBHM N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4cc([O-])cc(Cl)c4)C3)O2)nc1 ZINC000306134678 569286544 /nfs/dbraw/zinc/28/65/44/569286544.db2.gz NVFDRUFVUSJUJU-IFMALSPDSA-N -1 3 428.920 3.174 40 30 IGEBHM Cc1sc([N-]C(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C ZINC000019643560 569324999 /nfs/dbraw/zinc/32/49/99/569324999.db2.gz KZBIYKICISAYKY-UHFFFAOYSA-N -1 3 445.526 3.108 40 30 IGEBHM CC(=O)OC(C)(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013328103 519443735 /nfs/dbraw/zinc/44/37/35/519443735.db2.gz BQSAGDWOHVQNFB-GOSISDBHSA-N -1 3 430.453 3.403 40 30 biogenic,in-vitro IGEBHM CC(=O)OC(C)(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013328103 519443743 /nfs/dbraw/zinc/44/37/43/519443743.db2.gz BQSAGDWOHVQNFB-GOSISDBHSA-N -1 3 430.453 3.403 40 30 biogenic,in-vitro IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271693 519757327 /nfs/dbraw/zinc/75/73/27/519757327.db2.gz SSFXFPCIUUFGJD-LBQHQWNISA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM CC/N=C1\S/C(=C\c2cc(I)c([O-])c(OC)c2)C(=O)N1CC ZINC000408852892 556870267 /nfs/dbraw/zinc/87/02/67/556870267.db2.gz XAAQLKIOJKQLOU-LVFICAAZSA-N -1 3 432.283 3.318 40 30 IGEBHM CCOC(=O)COc1c(Br)c(Br)c(/C=N/[O-])cc1OCC ZINC000101573378 568791845 /nfs/dbraw/zinc/79/18/45/568791845.db2.gz DGVUAQKXUGKGCC-OMCISZLKSA-N -1 3 425.073 3.360 40 30 IGEBHM CCOc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059179 555508147 /nfs/dbraw/zinc/50/81/47/555508147.db2.gz MSAPOKMVDDAYDA-RUDKWAFVSA-N -1 3 440.525 3.434 40 30 IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271684 519757305 /nfs/dbraw/zinc/75/73/05/519757305.db2.gz SSFXFPCIUUFGJD-PKSYHSAXSA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM COc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059177 555508075 /nfs/dbraw/zinc/50/80/75/555508075.db2.gz DOAIOYAIQIGIEF-VQXFCIMOSA-N -1 3 426.498 3.044 40 30 IGEBHM CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059178 555508153 /nfs/dbraw/zinc/50/81/53/555508153.db2.gz MSAPOKMVDDAYDA-CPUXBYDOSA-N -1 3 440.525 3.434 40 30 IGEBHM C=CCOc1ccc(NC(=O)C(C)(C)[N-]S(=O)(=O)Cc2cc(F)ccc2Cl)cn1 ZINC000225923760 556682983 /nfs/dbraw/zinc/68/29/83/556682983.db2.gz VPEYUWUCDASLAQ-UHFFFAOYSA-N -1 3 441.912 3.276 40 30 IGEBHM Cc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)cc1C ZINC000020477868 524912216 /nfs/dbraw/zinc/91/22/16/524912216.db2.gz FAOUEIVZTJPIHN-UHFFFAOYSA-N -1 3 447.528 3.125 40 30 IGEBHM CCOC(=O)Cc1csc([N-]N=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 ZINC000104303298 557324563 /nfs/dbraw/zinc/32/45/63/557324563.db2.gz YFRHPTRPLZLDBS-IXFCOSITSA-N -1 3 431.543 3.480 40 30 IGEBHM CCOC(=O)Cc1csc([N-]N=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 ZINC000104303306 557324663 /nfs/dbraw/zinc/32/46/63/557324663.db2.gz YFRHPTRPLZLDBS-JSUPVPMWSA-N -1 3 431.543 3.480 40 30 IGEBHM COc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013423983 524611625 /nfs/dbraw/zinc/61/16/25/524611625.db2.gz UEEVZRJUSMLLGA-BGYGTFJPSA-N -1 3 444.488 3.183 40 30 IGEBHM CCOC(=O)Cc1csc([N-]N=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 ZINC000104303295 557324595 /nfs/dbraw/zinc/32/45/95/557324595.db2.gz YFRHPTRPLZLDBS-SGDRXCCESA-N -1 3 431.543 3.480 40 30 IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@]12C ZINC000230032994 560036098 /nfs/dbraw/zinc/03/60/98/560036098.db2.gz SSFXFPCIUUFGJD-MNEQBICUSA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM C#CCN1C(=O)S/C(=C/c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409049195 556932093 /nfs/dbraw/zinc/93/20/93/556932093.db2.gz VNWNRMQCXYRIKC-XYOKQWHBSA-N -1 3 429.235 3.065 40 30 IGEBHM CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008857454 569291610 /nfs/dbraw/zinc/29/16/10/569291610.db2.gz ULNXZUZVMXXPQB-RVZJCZPVSA-N -1 3 438.579 3.282 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013086623 521483069 /nfs/dbraw/zinc/48/30/69/521483069.db2.gz BRYRHMUJIQKAHY-FQEVSTJZSA-N -1 3 425.437 3.370 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013086623 521483075 /nfs/dbraw/zinc/48/30/75/521483075.db2.gz BRYRHMUJIQKAHY-FQEVSTJZSA-N -1 3 425.437 3.370 40 30 IGEBHM CN(C)c1nc(=NN=Cc2cc(Br)ccc2[O-])nc(NCc2ccccc2)[nH]1 ZINC000016186626 556587721 /nfs/dbraw/zinc/58/77/21/556587721.db2.gz XVWJIZNLFZZYHO-WSDLNYQXSA-N -1 3 442.321 3.464 40 30 IGEBHM CN(C)c1nc(N=NCc2cc(Br)ccc2[O-])nc(NCc2ccccc2)n1 ZINC000016186626 556587723 /nfs/dbraw/zinc/58/77/23/556587723.db2.gz XVWJIZNLFZZYHO-WSDLNYQXSA-N -1 3 442.321 3.464 40 30 IGEBHM C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c1[O-] ZINC000019291277 568853606 /nfs/dbraw/zinc/85/36/06/568853606.db2.gz UYQSQVAKOUSRIS-XMMPIXPASA-N -1 3 436.531 3.397 40 30 IGEBHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2O/C1=C\c1cccnc1 ZINC000036589708 527122420 /nfs/dbraw/zinc/12/24/20/527122420.db2.gz OPHZVWIREZHWFL-DRGWQHHFSA-N -1 3 441.487 3.184 40 30 IGEBHM CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c3ccc([O-])cc3)C[C@@]3(C)O[C@H]3C[C@]21C ZINC000031157368 291353581 /nfs/dbraw/zinc/35/35/81/291353581.db2.gz QNFWPNYXMSTZBB-BCHPXOQXSA-N -1 3 432.513 3.214 40 30 biogenic,in-vitro IGEBHM Cc1ccc(NC(=N)Nc2nc(CSc3nnnn3-c3ccccc3)cc(=O)[n-]2)c(C)c1 ZINC000020477910 524912461 /nfs/dbraw/zinc/91/24/61/524912461.db2.gz NGQWSTQHSMJENJ-UHFFFAOYSA-N -1 3 447.528 3.125 40 30 IGEBHM C=CCOc1ccc(NC(=O)C2([N-]S(=O)(=O)Cc3ccc(Cl)cc3F)CC2)cn1 ZINC000225928715 556683405 /nfs/dbraw/zinc/68/34/05/556683405.db2.gz COHQTTNIFPLYTD-UHFFFAOYSA-N -1 3 439.896 3.030 40 30 IGEBHM COc1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1OC ZINC000059475396 557824666 /nfs/dbraw/zinc/82/46/66/557824666.db2.gz OAJQSAYOAICSIR-ZNGVHOCQSA-N -1 3 427.482 3.325 40 30 IGEBHM CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489837 557826135 /nfs/dbraw/zinc/82/61/35/557826135.db2.gz JDQDDRQLYPRXBJ-UHFFFAOYSA-N -1 3 445.501 3.174 40 30 IGEBHM N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(Cc4cc([O-])cc(Cl)c4)C3)O2)nc1 ZINC000306134681 569286734 /nfs/dbraw/zinc/28/67/34/569286734.db2.gz NVFDRUFVUSJUJU-UNMCSNQZSA-N -1 3 428.920 3.174 40 30 IGEBHM Cc1cc(C)nc(NC(=NCCc2cnc[nH]2)NC([O-])=CSc2ccc(Cl)cc2)n1 ZINC000014729879 556436379 /nfs/dbraw/zinc/43/63/79/556436379.db2.gz CRJOKWFXIHILRX-UHFFFAOYSA-N -1 3 443.964 3.389 40 30 IGEBHM O=[N+]([O-])c1ccc(N=NCc2ccc([O-])c(I)c2)c([N+](=O)[O-])c1 ZINC000408962326 556901292 /nfs/dbraw/zinc/90/12/92/556901292.db2.gz HJWOQYDLUYKXCZ-VIZOYTHASA-N -1 3 428.142 3.259 40 30 IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@]12C ZINC000252463697 560041120 /nfs/dbraw/zinc/04/11/20/560041120.db2.gz SSFXFPCIUUFGJD-CNSORXHKSA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000012379085 519050038 /nfs/dbraw/zinc/05/00/38/519050038.db2.gz UPGCDXJJHFSKMR-SQGPQFPESA-N -1 3 438.377 3.494 40 30 IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271687 519757527 /nfs/dbraw/zinc/75/75/27/519757527.db2.gz SSFXFPCIUUFGJD-VVBFRCHSSA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM COc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059176 555508138 /nfs/dbraw/zinc/50/81/38/555508138.db2.gz DOAIOYAIQIGIEF-QJTDOHDFSA-N -1 3 426.498 3.044 40 30 IGEBHM Cc1nc2n(c(=O)c1CCN1CCC(/C(=N\[O-])c3ccc(F)cc3F)CC1)CCCC2 ZINC000100071556 557227202 /nfs/dbraw/zinc/22/72/02/557227202.db2.gz BRCINVRBDDVLDW-HPNDGRJYSA-N -1 3 430.499 3.299 40 30 in-vitro IGEBHM C=CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)SC1=S ZINC000015008854 568827629 /nfs/dbraw/zinc/82/76/29/568827629.db2.gz NRWMVZXMFKIPQB-YRNVUSSQSA-N -1 3 433.292 3.393 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000000808051 556697823 /nfs/dbraw/zinc/69/78/23/556697823.db2.gz JNYQFMBHVKHBQT-FQEVSTJZSA-N -1 3 425.437 3.457 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000000808051 556697826 /nfs/dbraw/zinc/69/78/26/556697826.db2.gz JNYQFMBHVKHBQT-FQEVSTJZSA-N -1 3 425.437 3.457 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000005920419 556827697 /nfs/dbraw/zinc/82/76/97/556827697.db2.gz YLSVIKVFWVTLHO-FQEVSTJZSA-N -1 3 425.437 3.370 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000005920419 556827701 /nfs/dbraw/zinc/82/77/01/556827701.db2.gz YLSVIKVFWVTLHO-FQEVSTJZSA-N -1 3 425.437 3.370 40 30 IGEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C ZINC000057315759 569284438 /nfs/dbraw/zinc/28/44/38/569284438.db2.gz UZKLFSZWGIZLBQ-UHFFFAOYSA-N -1 3 433.511 3.249 40 30 IGEBHM COc1ccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1OC ZINC000059475395 557824707 /nfs/dbraw/zinc/82/47/07/557824707.db2.gz OAJQSAYOAICSIR-UQERFJBMSA-N -1 3 427.482 3.325 40 30 IGEBHM CCOC(=O)Cc1csc([N-]N=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 ZINC000005734100 520908727 /nfs/dbraw/zinc/90/87/27/520908727.db2.gz YFRHPTRPLZLDBS-HZDRARFTSA-N -1 3 431.543 3.480 40 30 IGEBHM COc1cc(CN=Nc2nnc3c4ccccc4n(C)c3n2)cc(Br)c1[O-] ZINC000008781245 556719191 /nfs/dbraw/zinc/71/91/91/556719191.db2.gz SJIMRISOPJWQEX-AWQFTUOYSA-N -1 3 427.262 3.439 40 30 IGEBHM CCOC(=O)c1sc([N-]N=C(C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C ZINC000002680246 557521795 /nfs/dbraw/zinc/52/17/95/557521795.db2.gz YTIVLGKAMBZDOL-XQNSMLJCSA-N -1 3 445.497 3.406 40 30 IGEBHM C=CCN(c1ccc(C(=O)[N-]C2=S=C(c3ccc(C)cc3)N=N2)cc1)S(C)(=O)=O ZINC000408717952 556140241 /nfs/dbraw/zinc/14/02/41/556140241.db2.gz OUQZNNIORRICBZ-UHFFFAOYSA-N -1 3 428.539 3.141 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000000808052 556697787 /nfs/dbraw/zinc/69/77/87/556697787.db2.gz JNYQFMBHVKHBQT-HXUWFJFHSA-N -1 3 425.437 3.457 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000000808052 556697790 /nfs/dbraw/zinc/69/77/90/556697790.db2.gz JNYQFMBHVKHBQT-HXUWFJFHSA-N -1 3 425.437 3.457 40 30 IGEBHM COc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1ccccc1 ZINC000409045685 556930505 /nfs/dbraw/zinc/93/05/05/556930505.db2.gz HCNLNYZZNVIGLD-GIJQJNRQSA-N -1 3 426.210 3.125 40 30 IGEBHM COc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000409046305 556930611 /nfs/dbraw/zinc/93/06/11/556930611.db2.gz JWFACZSEBQOCPN-DJKKODMXSA-N -1 3 440.237 3.434 40 30 IGEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccccc1C ZINC000409263745 557041114 /nfs/dbraw/zinc/04/11/14/557041114.db2.gz NZIDGCKZLLWEGN-OCKHKDLRSA-N -1 3 440.237 3.434 40 30 IGEBHM O=C1CN=C(NN=Cc2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)[N-]1 ZINC000016491871 556612519 /nfs/dbraw/zinc/61/25/19/556612519.db2.gz FAFPSOJYUTZCRC-PGGKNCGUSA-N -1 3 427.295 3.315 40 30 IGEBHM C=CCN1C(=S)N[C@@H](c2cc(Br)c([O-])c(OCC)c2)C(C(=O)OC)=C1C ZINC000013915734 556661778 /nfs/dbraw/zinc/66/17/78/556661778.db2.gz IYJUMNITGMOYBC-HNNXBMFYSA-N -1 3 441.347 3.418 40 30 IGEBHM COC(=O)[C@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042929 568794916 /nfs/dbraw/zinc/79/49/16/568794916.db2.gz ZLYZQJBBIZFZCO-SNVBAGLBSA-N -1 3 445.209 3.381 40 30 IGEBHM COc1ccc(CN/N=C/c2cc(I)c([O-])c(OC)c2)cc1OC ZINC000020195757 556996934 /nfs/dbraw/zinc/99/69/34/556996934.db2.gz LGSPYBOAUVPKJK-KEBDBYFISA-N -1 3 442.253 3.146 40 30 IGEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3nsnc3c2)c(C#N)c1C ZINC000059294468 569460887 /nfs/dbraw/zinc/46/08/87/569460887.db2.gz BEZNBRNMRZQEAJ-UHFFFAOYSA-N -1 3 431.524 3.236 40 30 IGEBHM CC(=O)OC(C)(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013328101 519443397 /nfs/dbraw/zinc/44/33/97/519443397.db2.gz BQSAGDWOHVQNFB-SFHVURJKSA-N -1 3 430.453 3.403 40 30 biogenic,in-vitro IGEBHM CC(=O)OC(C)(C)CC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013328101 519443401 /nfs/dbraw/zinc/44/34/01/519443401.db2.gz BQSAGDWOHVQNFB-SFHVURJKSA-N -1 3 430.453 3.403 40 30 biogenic,in-vitro IGEBHM CCOC(=O)c1sc([N-]N=C(C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C ZINC000100207862 521610328 /nfs/dbraw/zinc/61/03/28/521610328.db2.gz YTIVLGKAMBZDOL-KQWNVCNZSA-N -1 3 445.497 3.406 40 30 IGEBHM C#CCOc1ccc(CN2CCC(c3cc(=O)[n-]c(N4CCCC4)n3)CC2)cc1OCC ZINC000057760560 518324561 /nfs/dbraw/zinc/32/45/61/518324561.db2.gz GSSSCCYOGLTEHO-UHFFFAOYSA-N -1 3 436.556 3.160 40 30 IGEBHM COc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N/N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013423982 524590777 /nfs/dbraw/zinc/59/07/77/524590777.db2.gz UEEVZRJUSMLLGA-OCBWPWIBSA-N -1 3 444.488 3.183 40 30 IGEBHM O=C(N[O-])C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 ZINC000001488366 557022819 /nfs/dbraw/zinc/02/28/19/557022819.db2.gz ROSNVSQTEGHUKU-UHFFFAOYSA-N -1 3 425.890 3.208 40 30 investigational IGEBHM CCCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-]N=C1c2ccccc2NC1=O ZINC000059489820 557826113 /nfs/dbraw/zinc/82/61/13/557826113.db2.gz RKMXRHFZYDUUFP-UHFFFAOYSA-N -1 3 445.501 3.174 40 30 IGEBHM C=CCc1cccc(CN2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c1[O-] ZINC000019291276 568853724 /nfs/dbraw/zinc/85/37/24/568853724.db2.gz UYQSQVAKOUSRIS-DEOSSOPVSA-N -1 3 436.531 3.397 40 30 IGEBHM N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(Cc4cc([O-])cc(Cl)c4)C3)O2)nc1 ZINC000306134679 569286463 /nfs/dbraw/zinc/28/64/63/569286463.db2.gz NVFDRUFVUSJUJU-IRLDBZIGSA-N -1 3 428.920 3.174 40 30 IGEBHM COc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000108168503 557238726 /nfs/dbraw/zinc/23/87/26/557238726.db2.gz WKVRPAHGAQHEGW-UWVJOHFNSA-N -1 3 444.200 3.265 40 30 IGEBHM C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000008915365 568817495 /nfs/dbraw/zinc/81/74/95/568817495.db2.gz UPGCDXJJHFSKMR-HLIPFELVSA-N -1 3 438.377 3.494 40 30 IGEBHM CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c3ccc([O-])cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271690 519757323 /nfs/dbraw/zinc/75/73/23/519757323.db2.gz SSFXFPCIUUFGJD-DTVVZGISSA-N -1 3 430.497 3.182 40 30 biogenic,in-vitro IGEBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000222697953 568657439 /nfs/dbraw/zinc/65/74/39/568657439.db2.gz WFCNHYXEIJAGSU-UHFFFAOYSA-N -1 3 437.477 3.385 40 30 IGEBHM Cc1nc2n(c(=O)c1CCN1CCC(/C(=N/[O-])c3ccc(F)cc3F)CC1)CCCC2 ZINC000022066454 527182502 /nfs/dbraw/zinc/18/25/02/527182502.db2.gz BRCINVRBDDVLDW-QYQHSDTDSA-N -1 3 430.499 3.299 40 30 in-vitro IGEBHM [O-]c1cc(O)c(I)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409038408 556927883 /nfs/dbraw/zinc/92/78/83/556927883.db2.gz VFXXUIPMKOXAHQ-OQOIWIOPSA-N -1 3 446.060 3.416 40 30 IGEBHM [O-]c1cc(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I ZINC000409038408 556927881 /nfs/dbraw/zinc/92/78/81/556927881.db2.gz VFXXUIPMKOXAHQ-OQOIWIOPSA-N -1 3 446.060 3.416 40 30 IGEBHM N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCCN(Cc4cc([O-])cc(Cl)c4)C3)O2)nc1 ZINC000306134680 569286548 /nfs/dbraw/zinc/28/65/48/569286548.db2.gz NVFDRUFVUSJUJU-RBBKRZOGSA-N -1 3 428.920 3.174 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013086624 521481413 /nfs/dbraw/zinc/48/14/13/521481413.db2.gz BRYRHMUJIQKAHY-HXUWFJFHSA-N -1 3 425.437 3.370 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013086624 521481419 /nfs/dbraw/zinc/48/14/19/521481419.db2.gz BRYRHMUJIQKAHY-HXUWFJFHSA-N -1 3 425.437 3.370 40 30 IGEBHM Cc1ccccc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1 ZINC000015133646 556505688 /nfs/dbraw/zinc/50/56/88/556505688.db2.gz KYQXQUXEEBMJIM-HMAPJEAMSA-N -1 3 434.460 3.114 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000005919831 556827206 /nfs/dbraw/zinc/82/72/06/556827206.db2.gz YLSVIKVFWVTLHO-HXUWFJFHSA-N -1 3 425.437 3.370 40 30 IGEBHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000005919831 556827209 /nfs/dbraw/zinc/82/72/09/556827209.db2.gz YLSVIKVFWVTLHO-HXUWFJFHSA-N -1 3 425.437 3.370 40 30 IGEBHM C=CCN1C(=S)N[C@H](c2cc(Br)c([O-])c(OCC)c2)C(C(=O)OC)=C1C ZINC000013915736 556661880 /nfs/dbraw/zinc/66/18/80/556661880.db2.gz IYJUMNITGMOYBC-OAHLLOKOSA-N -1 3 441.347 3.418 40 30 IGEBHM CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(I)c1[O-] ZINC000409070644 556945015 /nfs/dbraw/zinc/94/50/15/556945015.db2.gz DIKRAKQSPPUDNH-CAOOACKPSA-N -1 3 428.186 3.145 40 30 IGEBHM COC(=O)[C@@]([O-])(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042928 568795065 /nfs/dbraw/zinc/79/50/65/568795065.db2.gz ZLYZQJBBIZFZCO-JTQLQIEISA-N -1 3 445.209 3.381 40 30 IGEBHM C=CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000008915368 568817651 /nfs/dbraw/zinc/81/76/51/568817651.db2.gz UPGCDXJJHFSKMR-QKLQHJQFSA-N -1 3 438.377 3.494 40 30 IGEBHM CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000008856264 569291306 /nfs/dbraw/zinc/29/13/06/569291306.db2.gz ULNXZUZVMXXPQB-SLDJAQPHSA-N -1 3 438.579 3.282 40 30 IGEBHM CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1[O-] ZINC000408909619 556887347 /nfs/dbraw/zinc/88/73/47/556887347.db2.gz HPYXWISYOYUNJB-IDUWFGFVSA-N -1 3 428.186 3.145 40 30 IGEBHM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1c(=O)[n-]cc(F)c1=O ZINC000118925436 557406631 /nfs/dbraw/zinc/40/66/31/557406631.db2.gz MKZLDHKUSZUPON-OBMQIBMUSA-N -1 3 442.531 3.393 40 30 IGEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2c(OC)cccc2OC)c(C#N)c1C ZINC000017098452 569173525 /nfs/dbraw/zinc/17/35/25/569173525.db2.gz WOXNHTLWCXQOJY-UHFFFAOYSA-N -1 3 433.511 3.249 40 30 IGEBHM