smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(=O)[nH]c(N2CCN(c3ccccc3)CC2)nc1-c1cccnc1 ZINC000003649613 132385570 /nfs/dbraw/zinc/38/55/70/132385570.db2.gz HQXFLJIDCQKWQR-UHFFFAOYSA-N 0 1 358.405 2.442 1 30 FEEFMN COc1ccc(NC(=O)C2=CC(=O)c3ccc(O)cc3C2=O)c(OC)c1 ZINC000001629836 204015172 /nfs/dbraw/zinc/01/51/72/204015172.db2.gz SQGDKDYXXQKVGU-UHFFFAOYSA-N 0 1 353.330 2.354 1 30 FEEFMN COc1cc(C=NN2C(=S)N=NC2c2[nH]nc3c2CCC3)ccc1O ZINC000002449648 206915756 /nfs/dbraw/zinc/91/57/56/206915756.db2.gz VDULJFTWNBLDMB-IUXPMGMMSA-N 0 1 356.411 2.042 1 30 FEEFMN COc1ccc(C=NN2C(=S)N=NC2c2[nH]nc3c2CCC3)cc1OC ZINC000015987598 207576704 /nfs/dbraw/zinc/57/67/04/207576704.db2.gz LUKXAZWIBNZGCK-NVMNQCDNSA-N 0 1 370.438 2.345 1 30 FEEFMN COCCNC(=O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O ZINC000095578016 209082639 /nfs/dbraw/zinc/08/26/39/209082639.db2.gz DETUVIGYGMBKJQ-QGOAFFKASA-N 0 1 354.204 2.066 1 30 FEEFMN NS(=O)(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000101832497 222285704 /nfs/dbraw/zinc/28/57/04/222285704.db2.gz SMAJEDPVBPSWJD-VCHYOVAHSA-N 0 1 366.395 2.040 1 30 FEEFMN CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@@H]2C=C(CO)CC[C@H]21 ZINC000014612339 560223073 /nfs/dbraw/zinc/22/30/73/560223073.db2.gz PTWDQKQKJHACJW-DGCLKSJQSA-N 0 1 356.374 2.485 1 30 in-vitro FEEFMN C=C(C[NH+]1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)[O-] ZINC000058576502 210074616 /nfs/dbraw/zinc/07/46/16/210074616.db2.gz FSQHSKMGRAIYLO-UHFFFAOYSA-N 0 1 350.422 2.001 1 30 FEEFMN C=CCNC(=O)N1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000061688098 132304268 /nfs/dbraw/zinc/30/42/68/132304268.db2.gz SRLLDUJGSZBTRJ-QGZVFWFLSA-N 0 1 358.486 2.177 3 30 FEEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(S(N)(=O)=O)cc2C2=CCCCC2)n1 ZINC000103285563 222332484 /nfs/dbraw/zinc/33/24/84/222332484.db2.gz OPOGKQJPRMZSCG-UHFFFAOYSA-N 0 1 371.422 2.138 1 30 FEEFMN C=CCNC(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264671 210108388 /nfs/dbraw/zinc/10/83/88/210108388.db2.gz SZPMQCHHIMZFNX-OAHLLOKOSA-N 0 1 370.450 2.238 1 30 FEEFMN COC(=O)[C@]1(CCC2=CC(=O)O[C@H]2O)[C@H](C)CC[C@@H]2C(C)=CC(=O)C[C@@H]21 ZINC000038330887 291050081 /nfs/dbraw/zinc/05/00/81/291050081.db2.gz XQPLCKJGVRGFJU-MALJTKIDSA-N 0 1 362.422 2.309 1 30 biogenic,in-vitro FEEFMN C=C1[C@H](O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@](C)(CN(CC=O)C1)[C@H]2C[C@H]3O ZINC000014857652 291048310 /nfs/dbraw/zinc/04/83/10/291048310.db2.gz RFWLUFWNDMEYFX-YZWRWILZSA-N 0 1 359.510 2.392 1 30 biogenic,in-vitro FEEFMN CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2N=Cc2cccnc2)cc1 ZINC000098081967 222226842 /nfs/dbraw/zinc/22/68/42/222226842.db2.gz QRFNTMOCDIUNLL-WOJGMQOQSA-N 0 1 373.463 2.212 1 30 FEEFMN CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000103278260 222330151 /nfs/dbraw/zinc/33/01/51/222330151.db2.gz VJXZIMXZOUWCJZ-UHFFFAOYSA-N 0 1 372.293 2.215 1 30 FEEFMN C=CCNC(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000103264666 222330536 /nfs/dbraw/zinc/33/05/36/222330536.db2.gz SZPMQCHHIMZFNX-HNNXBMFYSA-N 0 1 370.450 2.238 1 30 FEEFMN C=CCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCC ZINC000040878723 717127796 /nfs/dbraw/zinc/12/77/96/717127796.db2.gz XDVFFEGNJFRRMJ-HNNXBMFYSA-O 0 1 354.404 2.214 1 30 FEEFMN O=C(NO)c1cnc(N2CCN(Cc3ccc4ccccc4c3)CC2)nc1 ZINC000038459310 136118797 /nfs/dbraw/zinc/11/87/97/136118797.db2.gz XCYPPRCLPXVRLG-UHFFFAOYSA-N 0 1 363.421 2.071 1 30 FEEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(c3ccncc3)C2=O)cc1 ZINC000040461526 581101140 /nfs/dbraw/zinc/10/11/40/581101140.db2.gz KDDZVJQCAMDQTB-HXUWFJFHSA-N 0 1 372.432 2.093 1 30 FEEFMN N#Cc1ccc2c(c1)CC[N@@H+](Cc1cc(C(=O)[O-])c(=O)n3ccccc13)C2 ZINC000066066090 205362739 /nfs/dbraw/zinc/36/27/39/205362739.db2.gz VBOOBMVMQCRSGE-UHFFFAOYSA-N 0 1 359.385 2.428 1 30 FEEFMN N#Cc1ccc2c(c1)CC[N@H+](Cc1cc(C(=O)[O-])c(=O)n3ccccc13)C2 ZINC000066066090 205362742 /nfs/dbraw/zinc/36/27/42/205362742.db2.gz VBOOBMVMQCRSGE-UHFFFAOYSA-N 0 1 359.385 2.428 1 30 FEEFMN C=CCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCC ZINC000040878727 717127844 /nfs/dbraw/zinc/12/78/44/717127844.db2.gz XDVFFEGNJFRRMJ-OAHLLOKOSA-O 0 1 354.404 2.214 1 30 FEEFMN COc1ccc(C#Cc2cccc(C(=O)[O-])c2)cc1Cc1c[nH+]c(N)nc1N ZINC000013559769 581096244 /nfs/dbraw/zinc/09/62/44/581096244.db2.gz FDATUBLGQYKORE-UHFFFAOYSA-N 0 1 374.400 2.338 1 30 FEEFMN Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)cc(C#N)c1OC[C@H]1CCOC1 ZINC000103253374 222329681 /nfs/dbraw/zinc/32/96/81/222329681.db2.gz ZDJBPXJWRNMOPO-JTQLQIEISA-N 0 1 360.801 2.268 1 30 FEEFMN CC(C)N1CCN(Cc2ccc(C#CC(C)(C)O)s2)C[C@@H]1CCO ZINC000022918565 210158669 /nfs/dbraw/zinc/15/86/69/210158669.db2.gz PZTYEXVXGJMSBA-INIZCTEOSA-N 0 1 350.528 2.148 3 30 FEEFMN CCC1=C(C)C(=O)c2cc3c(c(O)c2C1=O)C(=O)[C@](C)(O)C(=O)C3(C)C ZINC000014453167 220124288 /nfs/dbraw/zinc/12/42/88/220124288.db2.gz MEDXQZJJCUKMBX-FQEVSTJZSA-N 0 1 356.374 2.292 1 30 in-vivo FEEFMN CCOC(=O)Cn1c2ccccc2[nH]c(=NN=Cc2ccccc2)c1=O ZINC000066112080 221241812 /nfs/dbraw/zinc/24/18/12/221241812.db2.gz JVECYUDYHWLNIW-UDWIEESQSA-N 0 1 350.378 2.406 1 30 FEEFMN C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\[C@H](O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000101791407 222283847 /nfs/dbraw/zinc/28/38/47/222283847.db2.gz XYSBXIOQSHEANG-LIDMBQLSSA-N 0 1 366.797 2.483 1 30 FEEFMN COc1c2c(cc3c1[C@]14C=C(OC)C(=O)C[C@@]1(CC3)N(C)CC4)OCO2 ZINC000033830595 291050733 /nfs/dbraw/zinc/05/07/33/291050733.db2.gz ABMKGESNDNGXSF-VQTJNVASSA-N 0 1 357.406 2.185 1 30 biogenic,in-vitro FEEFMN