smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@H](c1cccnc1)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000003798595 562938224 /nfs/dbraw/zinc/93/82/24/562938224.db2.gz DRCDQPZXYQNGGL-XMMPIXPASA-N 0 1 425.536 3.170 1 30 IGEFMN O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCN1CCOCC1)NO ZINC000040951167 563114027 /nfs/dbraw/zinc/11/40/27/563114027.db2.gz QVFFSKXKUJVVFF-FMIVXFBMSA-N 0 1 434.540 3.062 1 30 IGEFMN N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN23)c(F)c1F ZINC000096940485 563200260 /nfs/dbraw/zinc/20/02/60/563200260.db2.gz MQZNQIJVMKULDS-NTLWEQJWSA-N 0 1 425.410 3.296 1 30 IGEFMN N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN23)c(F)c1 ZINC000096940487 563200332 /nfs/dbraw/zinc/20/03/32/563200332.db2.gz UNTQYZKFKOLERZ-VMXMFDLUSA-N 0 1 425.410 3.296 1 30 IGEFMN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1 ZINC000013833194 563011677 /nfs/dbraw/zinc/01/16/77/563011677.db2.gz MEYSMLZUSBBUPA-VWLOTQADSA-N 0 1 437.547 3.459 1 30 IGEFMN COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2cc(Cn4cncn4)ccc2-3)cs1 ZINC000028642148 563060479 /nfs/dbraw/zinc/06/04/79/563060479.db2.gz ZQAAOPZGDVVWQV-UHFFFAOYSA-N 0 1 431.521 3.364 1 30 IGEFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1 ZINC000038940298 563098621 /nfs/dbraw/zinc/09/86/21/563098621.db2.gz AZHWBKISPLORGA-UHFFFAOYSA-N 0 1 431.540 3.380 1 30 IGEFMN N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCC3)c(=O)n3ccccc23)CC1 ZINC000095559766 563182069 /nfs/dbraw/zinc/18/20/69/563182069.db2.gz SWXIQGTYEGYANE-UHFFFAOYSA-N 0 1 441.535 3.034 1 30 IGEFMN N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000011689089 562979153 /nfs/dbraw/zinc/97/91/53/562979153.db2.gz DRCDQPZXYQNGGL-DEOSSOPVSA-N 0 1 425.536 3.170 1 30 IGEFMN COc1ccc2c(c1)c(-c1ccccc1)c(C#N)n(C[C@@H](CO)NCc1cccnc1)c2=O ZINC000036126690 563091167 /nfs/dbraw/zinc/09/11/67/563091167.db2.gz QVXQKRAROJSQBS-FQEVSTJZSA-N 0 1 440.503 3.094 1 30 IGEFMN COc1ccc2c(c1)c(-c1ccccc1)c(C#N)n(C[C@H](CO)NCc1cccnc1)c2=O ZINC000036126691 563091145 /nfs/dbraw/zinc/09/11/45/563091145.db2.gz QVXQKRAROJSQBS-HXUWFJFHSA-N 0 1 440.503 3.094 1 30 IGEFMN COc1ccccc1CCNC(=N)Nc1nc(-c2cc(CNC(C)=O)c(C)o2)cs1 ZINC000013557283 562993289 /nfs/dbraw/zinc/99/32/89/562993289.db2.gz UCQCFAXBUZPMFL-UHFFFAOYSA-N 0 1 427.530 3.135 1 30 IGEFMN CCCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1 ZINC000013813425 563009024 /nfs/dbraw/zinc/00/90/24/563009024.db2.gz WDIWKDRZXKMPAH-HSZRJFAPSA-N 0 1 449.580 3.455 1 30 IGEFMN O=C(NCC/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1O ZINC000045350823 563132250 /nfs/dbraw/zinc/13/22/50/563132250.db2.gz WGHRKCSRSZVOAE-DJKKODMXSA-N 0 1 442.107 3.472 1 30 IGEFMN COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000045349494 563132132 /nfs/dbraw/zinc/13/21/32/563132132.db2.gz ZNPDXPVDMWYVRA-DPFYMQQCSA-N 0 1 438.553 3.188 1 30 IGEFMN N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1 ZINC000095562057 563182571 /nfs/dbraw/zinc/18/25/71/563182571.db2.gz YVHUVIOZANOSIW-UHFFFAOYSA-N 0 1 431.536 3.173 1 30 IGEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1 ZINC000096283310 563197199 /nfs/dbraw/zinc/19/71/99/563197199.db2.gz AANIJTSZXXIJRN-SFTDATJTSA-N 0 1 434.931 3.031 1 30 IGEFMN N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@@H](Cc2cnc[nH]2)C(N)=O)cc1 ZINC000029559462 563082304 /nfs/dbraw/zinc/08/23/04/563082304.db2.gz OQEYATWXDKJXAV-QFIPXVFZSA-N 0 1 426.480 3.035 1 30 IGEFMN COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)[C@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000045349491 563132111 /nfs/dbraw/zinc/13/21/11/563132111.db2.gz ZNPDXPVDMWYVRA-TZXNCVEGSA-N 0 1 438.553 3.188 1 30 IGEFMN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000096209980 563196509 /nfs/dbraw/zinc/19/65/09/563196509.db2.gz RJKFZZBPTCGMAY-RUZDIDTESA-N 0 1 439.563 3.478 1 30 investigational IGEFMN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccccc2)=CC4=NCC3)cc1 ZINC000028895567 563068713 /nfs/dbraw/zinc/06/87/13/563068713.db2.gz DCFUFBKSWWOBMO-UHFFFAOYSA-N 0 1 445.544 3.291 1 30 IGEFMN CCCc1nn(CN2CCN(C)CC2)c(=S)n1N=Cc1c[nH]nc1-c1ccc(C)cc1 ZINC000043059587 563117596 /nfs/dbraw/zinc/11/75/96/563117596.db2.gz UDKKBJYQBOTWLN-BUVRLJJBSA-N 0 1 438.605 3.152 1 30 IGEFMN CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(C#N)c(=O)[nH]2)c1 ZINC000096273765 563196995 /nfs/dbraw/zinc/19/69/95/563196995.db2.gz LJHSJTDHRCMURF-UHFFFAOYSA-N 0 1 425.466 3.292 1 30 IGEFMN O=S(=O)(Nc1ncccn1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000053295404 563141828 /nfs/dbraw/zinc/14/18/28/563141828.db2.gz QROPWRJMWJWKBL-SRZZPIQSSA-N 0 1 433.287 3.496 1 30 IGEFMN COc1ccccc1CCNC(=N)Nc1nc(-c2ccc(CNC(C)=O)s2)cs1 ZINC000003928847 562939452 /nfs/dbraw/zinc/93/94/52/562939452.db2.gz SKODLMDJQYOMLU-UHFFFAOYSA-N 0 1 429.571 3.295 1 30 IGEFMN CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1 ZINC000027197110 563040493 /nfs/dbraw/zinc/04/04/93/563040493.db2.gz WNBYROIOFHRCHS-VWLOTQADSA-N 0 1 434.584 3.237 1 30 IGEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1 ZINC000096283311 563197188 /nfs/dbraw/zinc/19/71/88/563197188.db2.gz NTSFWZVBIVORHZ-SFTDATJTSA-N 0 1 434.931 3.031 1 30 IGEFMN C=C(C)[C@@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(OC)c3c(=O)c2O)ccc1OC ZINC000014648368 291352305 /nfs/dbraw/zinc/35/23/05/291352305.db2.gz VSIPYJYMDXQPCZ-AWEZNQCLSA-N 0 1 428.437 3.377 1 30 biogenic,in-vitro IGEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863768 563013362 /nfs/dbraw/zinc/01/33/62/563013362.db2.gz UMSCZQBVWJHNFS-FQEVSTJZSA-N 0 1 433.533 3.294 1 30 IGEFMN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2c[nH]cn2)[C@H](c2ccccc2)C1 ZINC000029128938 563075342 /nfs/dbraw/zinc/07/53/42/563075342.db2.gz YIHAOXURLVHHRD-QFIPXVFZSA-N 0 1 427.512 3.095 1 30 IGEFMN COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)[C@H]2C)cc1 ZINC000045349488 563132052 /nfs/dbraw/zinc/13/20/52/563132052.db2.gz ZNPDXPVDMWYVRA-QKSJKGFMSA-N 0 1 438.553 3.188 1 30 IGEFMN CN(C)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(OCCC[NH+]3CCCC3)cc2)cc1 ZINC000084617449 563174471 /nfs/dbraw/zinc/17/44/71/563174471.db2.gz YRAPMIOKHUSGJS-UHFFFAOYSA-N 0 1 446.573 3.332 1 30 IGEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1 ZINC000096283312 563197180 /nfs/dbraw/zinc/19/71/80/563197180.db2.gz XNYPZBCCPFEFKG-FPOVZHCZSA-N 0 1 434.931 3.031 1 30 IGEFMN C=CCN(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735488 563002331 /nfs/dbraw/zinc/00/23/31/563002331.db2.gz JJTYOLGLWKRDFD-HYBUGGRVSA-N 0 1 437.584 3.031 1 30 IGEFMN N#Cc1ccc(CN(Cc2cc(-c3ccccc3)on2)[C@H](Cc2cnc[nH]2)C(N)=O)cc1 ZINC000029559458 563082282 /nfs/dbraw/zinc/08/22/82/563082282.db2.gz OQEYATWXDKJXAV-JOCHJYFZSA-N 0 1 426.480 3.035 1 30 IGEFMN CNC(=O)/C(CCCCC[C@H]([NH2+]Cc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\[O-] ZINC000071316223 563161963 /nfs/dbraw/zinc/16/19/63/563161963.db2.gz HOFGLVFPEGFCCX-YLDWGVLHSA-N 0 1 440.544 3.319 1 30 IGEFMN CCn1cc(-c2n[nH]c(=S)n2N=Cc2ccc(N(C)C)cc2)c(=O)c2ccc(C)nc21 ZINC000072178781 563166354 /nfs/dbraw/zinc/16/63/54/563166354.db2.gz OYHJDVVXVMSHSM-FSJBWODESA-N 0 1 433.541 3.220 1 30 IGEFMN CC(=O)S[C@@H]1/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@H](C)C[C@H]2O[C@@H]21 ZINC000096902240 563197490 /nfs/dbraw/zinc/19/74/90/563197490.db2.gz QPSQEKVZSZTXIO-KQSVJHIOSA-N 0 1 440.901 3.174 1 30 IGEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cccc4ccccc43)C2=O)cc1 ZINC000033999240 563085249 /nfs/dbraw/zinc/08/52/49/563085249.db2.gz KROZOAVPHLMZHO-RUZDIDTESA-N 0 1 449.514 3.487 1 30 IGEFMN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCc2ccccc2)=CC4=NCC3)cc1 ZINC000028895508 563068728 /nfs/dbraw/zinc/06/87/28/563068728.db2.gz MMKIOVADSCMIMX-UHFFFAOYSA-N 0 1 431.517 3.249 1 30 IGEFMN CC1(C)CC=C(c2cc(C3CN=C(NC#N)NC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000053293441 563141734 /nfs/dbraw/zinc/14/17/34/563141734.db2.gz NHJHHPBWTWRHSF-UHFFFAOYSA-N 0 1 442.527 3.241 1 30 IGEFMN C=CCN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735485 563002351 /nfs/dbraw/zinc/00/23/51/563002351.db2.gz JJTYOLGLWKRDFD-YKSBVNFPSA-N 0 1 437.584 3.031 1 30 IGEFMN Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2c[nH]cn2)[C@@H](c2ccccc2)C1 ZINC000029128937 563075299 /nfs/dbraw/zinc/07/52/99/563075299.db2.gz YIHAOXURLVHHRD-JOCHJYFZSA-N 0 1 427.512 3.095 1 30 IGEFMN CCOC(=O)C(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028102507 563050629 /nfs/dbraw/zinc/05/06/29/563050629.db2.gz WZZZDJOZLZXXLP-GOSISDBHSA-N 0 1 447.491 3.377 1 30 IGEFMN O=C([N-]S(=O)(=O)c1ccccc1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043014045 563116753 /nfs/dbraw/zinc/11/67/53/563116753.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N 0 1 427.501 3.446 1 30 IGEFMN O=C(N=S(=O)([O-])c1ccccc1)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043014045 563116754 /nfs/dbraw/zinc/11/67/54/563116754.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N 0 1 427.501 3.446 1 30 IGEFMN O=C(N=S(=O)([O-])c1ccccc1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043014045 563116755 /nfs/dbraw/zinc/11/67/55/563116755.db2.gz MCPUMUXGLDOLFP-HXUWFJFHSA-N 0 1 427.501 3.446 1 30 IGEFMN Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1 ZINC000013833193 563011692 /nfs/dbraw/zinc/01/16/92/563011692.db2.gz MEYSMLZUSBBUPA-RUZDIDTESA-N 0 1 437.547 3.459 1 30 IGEFMN N#Cc1c(=O)[nH]c(-c2cccc(Nc3ccc(=O)[nH]n3)c2)cc1-c1cccc([N+](=O)[O-])c1 ZINC000029063817 563073744 /nfs/dbraw/zinc/07/37/44/563073744.db2.gz WERCQFXLDAOFJK-UHFFFAOYSA-N 0 1 426.392 3.316 1 30 IGEFMN CSC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=NCCc3cn(C)c(c32)C1=O ZINC000043064896 563117886 /nfs/dbraw/zinc/11/78/86/563117886.db2.gz PJXXBELCKGMRLV-HXUWFJFHSA-N 0 1 442.338 3.032 1 30 IGEFMN O=C1c2nc[nH]c2C(=O)C(Nc2cccc(I)c2)=C1Br ZINC000027109060 563039987 /nfs/dbraw/zinc/03/99/87/563039987.db2.gz WSFSYZDRUDVEBJ-UHFFFAOYSA-N 0 1 444.026 3.112 1 30 IGEFMN O=C1c2nc[nH]c2C(=O)C(Br)=C1Nc1cccc(I)c1 ZINC000027109060 563039988 /nfs/dbraw/zinc/03/99/88/563039988.db2.gz WSFSYZDRUDVEBJ-UHFFFAOYSA-N 0 1 444.026 3.112 1 30 IGEFMN CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CCO)CC3)cc2)c1 ZINC000013525713 562991605 /nfs/dbraw/zinc/99/16/05/562991605.db2.gz WNBYROIOFHRCHS-RUZDIDTESA-N 0 1 434.584 3.237 1 30 IGEFMN COCCOCC#Cc1cc(-c2n[nH]c3c2Cc2ccc(Cn4cncn4)cc2-3)cs1 ZINC000028642151 563060506 /nfs/dbraw/zinc/06/05/06/563060506.db2.gz UVNBMNWTGOQKQF-UHFFFAOYSA-N 0 1 431.521 3.364 1 30 IGEFMN CSC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=NCCc3c[nH]c(c32)C1=O ZINC000043524002 563120713 /nfs/dbraw/zinc/12/07/13/563120713.db2.gz XCVKIRRNAMQALM-LJQANCHMSA-N 0 1 428.311 3.022 1 30 IGEFMN CCOC(=O)C(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1 ZINC000028102502 563050646 /nfs/dbraw/zinc/05/06/46/563050646.db2.gz WZZZDJOZLZXXLP-SFHVURJKSA-N 0 1 447.491 3.377 1 30 IGEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000040951497 563113991 /nfs/dbraw/zinc/11/39/91/563113991.db2.gz CGGUJOHFSCOJKD-NRFANRHFSA-N 0 1 433.430 3.389 1 30 IGEFMN COc1ccc([C@@H]2N[C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)[C@@H]2C)cc1 ZINC000045349485 563132073 /nfs/dbraw/zinc/13/20/73/563132073.db2.gz ZNPDXPVDMWYVRA-OEGUUFSUSA-N 0 1 438.553 3.188 1 30 IGEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc4ccccc43)C2=O)cc1 ZINC000072175494 563165422 /nfs/dbraw/zinc/16/54/22/563165422.db2.gz KROZOAVPHLMZHO-VWLOTQADSA-N 0 1 449.514 3.487 1 30 IGEFMN COc1ccccc1CCNC(=N)Nc1nc(-c2cc(C)c(CNC(C)=O)o2)cs1 ZINC000013557281 562993311 /nfs/dbraw/zinc/99/33/11/562993311.db2.gz HJYJXJULAXJDRS-UHFFFAOYSA-N 0 1 427.530 3.135 1 30 IGEFMN COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3[nH]2)CC1 ZINC000040577119 563105382 /nfs/dbraw/zinc/10/53/82/563105382.db2.gz ZDQIWLYZMZKCKZ-UHFFFAOYSA-N 0 1 431.540 3.380 1 30 IGEFMN N#Cc1c[n-]c(C(=O)Nc2ccc(C3CC[NH+](C(CO)CO)CC3)cc2C2=CCCCC2)n1 ZINC000095578374 563186614 /nfs/dbraw/zinc/18/66/14/563186614.db2.gz IIYSPOQOLUOWON-UHFFFAOYSA-N 0 1 449.555 3.024 1 30 IGEFMN N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(C[NH+]2CCC2)cc1F ZINC000095585809 563189047 /nfs/dbraw/zinc/18/90/47/563189047.db2.gz DMYYAUUOPYFLIZ-UHFFFAOYSA-N 0 1 445.501 3.348 1 30 IGEFMN CN1CCN(CCCN(Cc2ccccn2)C(=O)c2ccc(-c3ccc(C#N)cc3)o2)CC1 ZINC000073219536 563170407 /nfs/dbraw/zinc/17/04/07/563170407.db2.gz PJYZHQNQPJJICP-UHFFFAOYSA-N 0 1 443.551 3.493 1 30 IGEFMN Cc1ncccc1[C@H](C#N)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1 ZINC000096209981 563196495 /nfs/dbraw/zinc/19/64/95/563196495.db2.gz RJKFZZBPTCGMAY-VWLOTQADSA-N 0 1 439.563 3.478 1 30 investigational IGEFMN C=C(C)[C@@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)ccc1OC ZINC000014648364 291351848 /nfs/dbraw/zinc/35/18/48/291351848.db2.gz OGMCIFBUEIOLEZ-AWEZNQCLSA-N 0 1 428.437 3.377 1 30 biogenic,in-vitro IGEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000040951499 563114021 /nfs/dbraw/zinc/11/40/21/563114021.db2.gz CGGUJOHFSCOJKD-OAQYLSRUSA-N 0 1 433.430 3.389 1 30 IGEFMN