smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2cnc2ccccc12 ZINC000064553509 222074075 /nfs/dbraw/zinc/07/40/75/222074075.db2.gz XNYOXLFGJXQVPI-SHHOIMCASA-N 0 1 387.483 4.479 1 30 GIEFMN COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ccccn2)cc1OC ZINC000005694461 523242733 /nfs/dbraw/zinc/24/27/33/523242733.db2.gz GTMGOATVZUJYOY-MFKUBSTISA-N 0 1 399.454 4.398 3 30 GIEFMN C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc32)c1 ZINC000049067862 206209108 /nfs/dbraw/zinc/20/91/08/206209108.db2.gz ZQYQKUIFZATHRG-UHFFFAOYSA-N 0 1 392.455 4.010 1 30 GIEFMN COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O ZINC000003633423 560189079 /nfs/dbraw/zinc/18/90/79/560189079.db2.gz KRHKKRFFQDNBIN-FATZIPQQSA-N 0 1 386.488 4.079 1 30 in-vitro GIEFMN C[C@@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000029046732 581094948 /nfs/dbraw/zinc/09/49/48/581094948.db2.gz NRRNXHWXRHOSFE-OAHLLOKOSA-N 0 1 389.503 4.204 1 30 GIEFMN C=CCN(C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000013602079 206246418 /nfs/dbraw/zinc/24/64/18/206246418.db2.gz PKPFOKUGGNZCHJ-XMMPIXPASA-N 0 1 397.515 4.409 1 30 GIEFMN COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=O)c1C#N ZINC000013920307 207004477 /nfs/dbraw/zinc/00/44/77/207004477.db2.gz LRAXYOPVSGACSD-UHFFFAOYSA-N 0 1 381.229 4.352 1 30 GIEFMN CCCCCCCCc1ccc(CC[C@@]([NH3+])(CO)CCC[P@](=O)([O-])O)cc1 ZINC000014163164 207011691 /nfs/dbraw/zinc/01/16/91/207011691.db2.gz PQADYNLAFBSVRI-OAQYLSRUSA-N 0 1 399.512 4.170 1 30 GIEFMN COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1OC ZINC000084707991 208097985 /nfs/dbraw/zinc/09/79/85/208097985.db2.gz OATNGAGGUUMTSY-SOFGYWHQSA-N 0 1 396.439 4.498 1 30 GIEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)nc3)cc2C2=CCCCC2)n1 ZINC000053312716 222009410 /nfs/dbraw/zinc/00/94/10/222009410.db2.gz WIJZTEXAANZDIG-UHFFFAOYSA-N 0 1 384.443 4.135 1 30 GIEFMN COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1O ZINC000084739050 208097216 /nfs/dbraw/zinc/09/72/16/208097216.db2.gz YMUMPJDPYYXGAM-FNORWQNLSA-N 0 1 382.412 4.195 1 30 GIEFMN Cc1cccc(-c2ccc(-c3csc4ccccc43)n2C=C(O)NC(=N)N)c1 ZINC000029040159 207352699 /nfs/dbraw/zinc/35/26/99/207352699.db2.gz SEYLCBXAYCPCGN-UHFFFAOYSA-N 0 1 388.496 4.145 1 30 GIEFMN COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c(OC)c1OC ZINC000084710861 208098466 /nfs/dbraw/zinc/09/84/66/208098466.db2.gz YGWFPKQOJDPQNC-RMKNXTFCSA-N 0 1 396.439 4.498 1 30 GIEFMN CC(C)Oc1c2cc(Cl)ccc2n(-c2ccccc2)c1C(=O)Nc1nn[nH]n1 ZINC000028768523 207348044 /nfs/dbraw/zinc/34/80/44/207348044.db2.gz XMYUQMPYLKXPAK-UHFFFAOYSA-N 0 1 396.838 4.221 1 30 GIEFMN CCCC1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000033928531 521255330 /nfs/dbraw/zinc/25/53/30/521255330.db2.gz WTXYTRDODISRJZ-SJFVATNFSA-N 0 1 381.501 4.329 1 30 GIEFMN C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 ZINC000022939504 206251953 /nfs/dbraw/zinc/25/19/53/206251953.db2.gz PAIJMERJJOWHIB-XMMPIXPASA-N 0 1 391.559 4.062 1 30 GIEFMN Cn1c(/C=C/C(=O)c2ccccc2O)cc(Br)c1Br ZINC000096910041 208327559 /nfs/dbraw/zinc/32/75/59/208327559.db2.gz GWQGKBDEVAPFCI-VOTSOKGWSA-N 0 1 385.055 4.152 1 30 GIEFMN CCc1cc(C#N)cc2c1ncc(CO)c2NCc1ccc(OC)c(Cl)c1 ZINC000003949078 581094477 /nfs/dbraw/zinc/09/44/77/581094477.db2.gz FRVZOZPYRXEOAD-UHFFFAOYSA-N 0 1 381.863 4.435 1 30 GIEFMN C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 ZINC000022450891 209175875 /nfs/dbraw/zinc/17/58/75/209175875.db2.gz PAIJMERJJOWHIB-DEOSSOPVSA-N 0 1 391.559 4.062 1 30 GIEFMN C=CCN1C[C@H](C)[N@@H+]([C@@H](c2ccc(C(=O)[O-])cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760298 209181263 /nfs/dbraw/zinc/18/12/63/209181263.db2.gz AXKYVPUYHSJRKK-STSQHVNTSA-N 0 1 394.515 4.063 1 30 GIEFMN C=CC[N@@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)[O-])cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760298 209181266 /nfs/dbraw/zinc/18/12/66/209181266.db2.gz AXKYVPUYHSJRKK-STSQHVNTSA-N 0 1 394.515 4.063 1 30 GIEFMN C=CC[N@H+]1C[C@H](C)N([C@@H](c2ccc(C(=O)[O-])cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760298 209181270 /nfs/dbraw/zinc/18/12/70/209181270.db2.gz AXKYVPUYHSJRKK-STSQHVNTSA-N 0 1 394.515 4.063 1 30 GIEFMN C=CC(C)(C)c1c(=O)cc(O)c2c(O)c(OC)c(-c3ccc(OC)cc3)oc1-2 ZINC000028472890 209179347 /nfs/dbraw/zinc/17/93/47/209179347.db2.gz RVASISYJOGEBHB-UHFFFAOYSA-N 0 1 382.412 4.352 1 30 GIEFMN COc1cc2c(cc1OC1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 ZINC000028954534 210537915 /nfs/dbraw/zinc/53/79/15/210537915.db2.gz ODULEGJXQPONLZ-UHFFFAOYSA-N 0 1 387.439 4.086 1 30 GIEFMN C=C(C)C[C@@H](O)C/C(C)=C/COc1cc(O)c(C(=O)c2ccccc2)c(O)c1 ZINC000014775924 291135060 /nfs/dbraw/zinc/13/50/60/291135060.db2.gz QDLLLVHQQOHZHP-QJKHOBJASA-N 0 1 382.456 4.371 1 30 biogenic,in-vitro GIEFMN C[C@H]1CC=C(c2cc(C3CC[NH2+]CC3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000029046730 581094964 /nfs/dbraw/zinc/09/49/64/581094964.db2.gz NRRNXHWXRHOSFE-HNNXBMFYSA-N 0 1 389.503 4.204 1 30 GIEFMN COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1 ZINC000049808411 291138142 /nfs/dbraw/zinc/13/81/42/291138142.db2.gz SETJXTDZSDYIJJ-XYOKQWHBSA-N 0 1 396.439 4.437 1 30 biogenic,in-vitro GIEFMN CCCC1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000013142901 520895496 /nfs/dbraw/zinc/89/54/96/520895496.db2.gz WTXYTRDODISRJZ-KMSYZHFFSA-N 0 1 381.501 4.329 1 30 GIEFMN CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)CCC[P@](=O)([O-])O)cc1 ZINC000014163168 210105425 /nfs/dbraw/zinc/10/54/25/210105425.db2.gz PQADYNLAFBSVRI-NRFANRHFSA-N 0 1 399.512 4.170 1 30 GIEFMN CCCOc1ccc(/C=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000095536848 520322975 /nfs/dbraw/zinc/32/29/75/520322975.db2.gz PIPVGFCNYNRMSL-KQWNVCNZSA-N 0 1 395.484 4.422 1 30 GIEFMN CCCC1S/C(=N/N=C\c2ccc(OC)cc2)N(Cc2ccccc2)C1=O ZINC000033928530 521256430 /nfs/dbraw/zinc/25/64/30/521256430.db2.gz WTXYTRDODISRJZ-BZDNUPTCSA-N 0 1 381.501 4.329 1 30 GIEFMN CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C ZINC000014975074 221322914 /nfs/dbraw/zinc/32/29/14/221322914.db2.gz WRICDWRVYZJBJC-UHFFFAOYSA-N 0 1 377.492 4.287 1 30 GIEFMN N#Cc1c(-c2ccccc2)nc(=S)[nH]c1N1CCN(Cc2ccccc2)CC1 ZINC000096910387 136187770 /nfs/dbraw/zinc/18/77/70/136187770.db2.gz RREGOGDKQPNONJ-UHFFFAOYSA-N 0 1 387.512 4.000 1 30 GIEFMN COc1cc(/C=C/C(=O)c2c(O)c3c(cc2OC)OC(C)(C)C=C3)ccc1O ZINC000049807816 222002229 /nfs/dbraw/zinc/00/22/29/222002229.db2.gz XBKYSXVFRXHJNX-SOFGYWHQSA-N 0 1 382.412 4.195 1 30 GIEFMN N#Cc1ccccc1COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1 ZINC000064548409 222072988 /nfs/dbraw/zinc/07/29/88/222072988.db2.gz QJENBLAIQKISIC-UHFFFAOYSA-N 0 1 385.375 4.322 1 30 GIEFMN CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2 ZINC000029047341 212109489 /nfs/dbraw/zinc/10/94/89/212109489.db2.gz XELSLLUJXUXNOB-JWQCQUIFSA-N 0 1 381.560 4.349 1 30 GIEFMN C=CCN(C)Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000013602077 212098909 /nfs/dbraw/zinc/09/89/09/212098909.db2.gz PKPFOKUGGNZCHJ-DEOSSOPVSA-N 0 1 397.515 4.409 1 30 GIEFMN