smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@H](C)C(=O)NO ZINC000003873619 194365721 /nfs/dbraw/zinc/36/57/21/194365721.db2.gz WWHUHFFMOPIVKB-OLMNPRSZSA-N 0 0 490.561 -0.469 50 30 JBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)CC1 ZINC000008749065 554651587 /nfs/dbraw/zinc/65/15/87/554651587.db2.gz XXKAHUHPDWGWHA-UHFFFAOYSA-N 0 0 485.478 -0.025 50 30 JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C ZINC000008764219 518614768 /nfs/dbraw/zinc/61/47/68/518614768.db2.gz VWPZXYQDJRNVHF-GKJHBJHPSA-N 0 0 479.526 -0.198 50 30 biogenic JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1 ZINC000008764597 518615020 /nfs/dbraw/zinc/61/50/20/518615020.db2.gz UIJBCIXFSSMAEK-GKJHBJHPSA-N 0 0 465.499 -0.507 50 30 biogenic JBEARN CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)N(C)CCO)ccc1-2 ZINC000008870962 554765921 /nfs/dbraw/zinc/76/59/21/554765921.db2.gz XGNWNVISVJWRDH-UHFFFAOYSA-N 0 0 468.557 -0.396 50 30 JBEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000008934150 554828589 /nfs/dbraw/zinc/82/85/89/554828589.db2.gz CLELXBWRSLLSIH-QMMMGPOBSA-N 0 0 478.263 -0.693 50 30 JBEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000008934151 554828616 /nfs/dbraw/zinc/82/86/16/554828616.db2.gz CLELXBWRSLLSIH-MRVPVSSYSA-N 0 0 478.263 -0.693 50 30 JBEARN N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000009128505 554925441 /nfs/dbraw/zinc/92/54/41/554925441.db2.gz ZGHNJWPVHCJOOD-UHFFFAOYSA-N 0 0 452.470 -0.334 50 30 JBEARN COC(=O)CN1C(C(C)=O)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000009184322 523172651 /nfs/dbraw/zinc/17/26/51/523172651.db2.gz QBOFIPIJEPWRNF-UHFFFAOYSA-N 0 0 450.425 -0.186 50 30 JBEARN CCOc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC ZINC000009211003 520855018 /nfs/dbraw/zinc/85/50/18/520855018.db2.gz GKDZVBPYQKEXCY-SNIPAVBPSA-N 0 0 459.463 -0.127 50 30 biogenic JBEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)CC2)cc1 ZINC000009245774 555022112 /nfs/dbraw/zinc/02/21/12/555022112.db2.gz GDSBEYZDEDMRCQ-UHFFFAOYSA-N 0 0 457.512 -0.331 50 30 JBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1=O ZINC000009454135 519163827 /nfs/dbraw/zinc/16/38/27/519163827.db2.gz ZRCFKRNTZTVNRJ-UHFFFAOYSA-N 0 0 453.377 -0.284 50 30 JBEARN C=CCNC(=O)NC(=O)COC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000009635230 518907239 /nfs/dbraw/zinc/90/72/39/518907239.db2.gz SWARSRPLFQKWTN-UHFFFAOYSA-N 0 0 498.496 -0.391 50 30 JBEARN CC(C)OC[C@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849164 519774405 /nfs/dbraw/zinc/77/44/05/519774405.db2.gz HNSUCORPFOBKRE-GFCCVEGCSA-N 0 0 455.475 -0.012 50 30 JBEARN CC(C)OC[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849165 519772467 /nfs/dbraw/zinc/77/24/67/519772467.db2.gz HNSUCORPFOBKRE-LBPRGKRZSA-N 0 0 455.475 -0.012 50 30 JBEARN C=CCOC[C@@H](O)Cn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849180 124202014 /nfs/dbraw/zinc/20/20/14/124202014.db2.gz GRWMYLCVZBOCGK-LBPRGKRZSA-N 0 0 453.459 -0.235 50 30 JBEARN C=CCOC[C@H](O)Cn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009849181 518996036 /nfs/dbraw/zinc/99/60/36/518996036.db2.gz GRWMYLCVZBOCGK-GFCCVEGCSA-N 0 0 453.459 -0.235 50 30 JBEARN N#Cc1c2n(c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c1=O)CCC2 ZINC000010213169 555646957 /nfs/dbraw/zinc/64/69/57/555646957.db2.gz DGQYABJHBGVVOQ-UHFFFAOYSA-N 0 0 483.550 -0.150 50 30 JBEARN CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1=O ZINC000010855307 555743582 /nfs/dbraw/zinc/74/35/82/555743582.db2.gz RGIOJCXUWXZLAJ-UHFFFAOYSA-N 0 0 489.510 -0.794 50 30 JBEARN N#CCNC(=O)CSc1nc(SCC(=O)NCC#N)nc(SCC(=O)NCC#N)n1 ZINC000012362027 526473897 /nfs/dbraw/zinc/47/38/97/526473897.db2.gz ORAVYNGLQZCCBI-UHFFFAOYSA-N 0 0 465.546 -0.933 50 30 JBEARN CCOC(=O)C(C(=O)OCC)=C(N)NN=C(C)CC(C)=NNC(N)=C(C(=O)OCC)C(=O)OCC ZINC000012412185 520406563 /nfs/dbraw/zinc/40/65/63/520406563.db2.gz PBLVISZUEFFSEM-DWGHPKEWSA-N 0 0 498.537 -0.100 50 30 JBEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000012688157 195086815 /nfs/dbraw/zinc/08/68/15/195086815.db2.gz WYFSPPHIECESFP-OAHLLOKOSA-N 0 0 455.514 -0.442 50 30 JBEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012688162 195086803 /nfs/dbraw/zinc/08/68/03/195086803.db2.gz WYFSPPHIECESFP-HNNXBMFYSA-N 0 0 455.514 -0.442 50 30 JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1C ZINC000012896810 556125515 /nfs/dbraw/zinc/12/55/15/556125515.db2.gz VWPZXYQDJRNVHF-GPHNJDIKSA-N 0 0 479.526 -0.198 50 30 biogenic JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1 ZINC000012897218 556125641 /nfs/dbraw/zinc/12/56/41/556125641.db2.gz UIJBCIXFSSMAEK-GPHNJDIKSA-N 0 0 465.499 -0.507 50 30 biogenic JBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O ZINC000013130639 556356104 /nfs/dbraw/zinc/35/61/04/556356104.db2.gz SNVBYZCOQUHMJN-UHFFFAOYSA-N 0 0 475.527 -0.033 50 30 JBEARN C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O ZINC000014142383 555707872 /nfs/dbraw/zinc/70/78/72/555707872.db2.gz SHPSVDCKXXIGNV-UHFFFAOYSA-N 0 0 492.510 -0.342 50 30 JBEARN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1c(Cl)ccc(O)c1C3=O ZINC000015290514 522034227 /nfs/dbraw/zinc/03/42/27/522034227.db2.gz ZWVGXYMEBVFNGR-GUQUGOGCSA-N 0 0 476.869 -0.124 50 30 in-vitro JBEARN Cn1nc(C#CCN2CCOCC2)c(C#CCN2CCOCC2)c1C#CCN1CCOCC1 ZINC000016363587 527540860 /nfs/dbraw/zinc/54/08/60/527540860.db2.gz JRJYPMDPUGFSRM-UHFFFAOYSA-N 0 0 451.571 -0.529 50 30 JBEARN COC(=O)CN(CC(=O)OC)/N=C/c1cc(C)cc(/C=N/N(CC(=O)OC)CC(=O)OC)c1O ZINC000016667604 523154110 /nfs/dbraw/zinc/15/41/10/523154110.db2.gz YWGIVHXZVUFCJW-NZRSMXNRSA-N 0 0 480.474 -0.336 50 30 JBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1=O ZINC000019352063 556343241 /nfs/dbraw/zinc/34/32/41/556343241.db2.gz RDUPULWOURIJHE-UHFFFAOYSA-N 0 0 479.515 -0.559 50 30 JBEARN C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021740226 519258564 /nfs/dbraw/zinc/25/85/64/519258564.db2.gz FISHHGFHPKQFIG-GHMZBOCLSA-N 0 0 468.561 -0.291 50 30 JBEARN C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021740229 519254259 /nfs/dbraw/zinc/25/42/59/519254259.db2.gz FISHHGFHPKQFIG-WDEREUQCSA-N 0 0 468.561 -0.291 50 30 JBEARN C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021740231 519257775 /nfs/dbraw/zinc/25/77/75/519257775.db2.gz FISHHGFHPKQFIG-MNOVXSKESA-N 0 0 468.561 -0.291 50 30 JBEARN C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021740233 519253997 /nfs/dbraw/zinc/25/39/97/519253997.db2.gz FISHHGFHPKQFIG-QWRGUYRKSA-N 0 0 468.561 -0.291 50 30 JBEARN C=CCNC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1 ZINC000022358669 518888128 /nfs/dbraw/zinc/88/81/28/518888128.db2.gz NNHYLCOCOVTMEH-UHFFFAOYSA-N 0 0 489.642 -0.072 50 30 JBEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000022930409 555983543 /nfs/dbraw/zinc/98/35/43/555983543.db2.gz ATOMNXDGWRXRRB-UHFFFAOYSA-N 0 0 465.576 -0.434 50 30 JBEARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CC1 ZINC000023103884 556008183 /nfs/dbraw/zinc/00/81/83/556008183.db2.gz OFBONCAMRBNTRT-UHFFFAOYSA-N 0 0 462.488 -0.645 50 30 JBEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O ZINC000023149725 556023514 /nfs/dbraw/zinc/02/35/14/556023514.db2.gz UUHTYQOMUDVLNS-UHFFFAOYSA-N 0 0 473.511 -0.446 50 30 JBEARN COCCn1c(N)c(C(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(=O)[nH]c1=O ZINC000023186684 556029787 /nfs/dbraw/zinc/02/97/87/556029787.db2.gz MOIDFYMQYGWSGT-UHFFFAOYSA-N 0 0 469.458 -0.110 50 30 JBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)CC1 ZINC000023254162 556035673 /nfs/dbraw/zinc/03/56/73/556035673.db2.gz IMJAFDSHTMATOF-UHFFFAOYSA-N 0 0 474.587 -0.713 50 30 JBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1=O ZINC000023297453 556038957 /nfs/dbraw/zinc/03/89/57/556038957.db2.gz DVQTVPPVGMCUGO-UHFFFAOYSA-N 0 0 456.459 -0.199 50 30 JBEARN O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000023300202 1067946527 /nfs/dbraw/zinc/94/65/27/1067946527.db2.gz SPXJFWOEMTVRNG-UHFFFAOYSA-N 0 0 462.576 -0.008 50 30 JBEARN CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1=O ZINC000024965548 556165386 /nfs/dbraw/zinc/16/53/86/556165386.db2.gz XXUFZMFVPGBXRL-UHFFFAOYSA-N 0 0 477.499 -0.430 50 30 JBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)c1=O ZINC000029494896 556352623 /nfs/dbraw/zinc/35/26/23/556352623.db2.gz GJAKQXNHEVNMQF-UHFFFAOYSA-N 0 0 458.387 -0.579 50 30 JBEARN COc1ccc(/C=N\N(CC(=O)N2CCOCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000031902295 556409651 /nfs/dbraw/zinc/40/96/51/556409651.db2.gz SRBGCTXPEIGJHU-QRVIBDJDSA-N 0 0 469.502 -0.321 50 30 JBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000034800864 569661147 /nfs/dbraw/zinc/66/11/47/569661147.db2.gz DHDRDYZWQFEGHN-UHFFFAOYSA-N 0 0 491.595 -0.129 50 30 JBEARN Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(S(=O)(=O)N=C3CCCN3)c1)c(=O)n2C ZINC000036437911 569775823 /nfs/dbraw/zinc/77/58/23/569775823.db2.gz SSJFPVPFDFZJQN-UHFFFAOYSA-N 0 0 459.488 -0.457 50 30 JBEARN Cn1c2ncn(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2c(=O)n(C)c1=O ZINC000036440947 569775803 /nfs/dbraw/zinc/77/58/03/569775803.db2.gz WHQFCKQOISRZJK-UHFFFAOYSA-N 0 0 459.488 -0.457 50 30 JBEARN COCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O ZINC000100008616 569751349 /nfs/dbraw/zinc/75/13/49/569751349.db2.gz WFZQJHMGKLLCOJ-UHFFFAOYSA-N 0 0 465.496 -0.270 50 30 JBEARN O=S(=O)(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000102097530 569809696 /nfs/dbraw/zinc/80/96/96/569809696.db2.gz RNFVCBBGDQMRMN-USTZCAOPSA-N 0 0 462.498 -0.759 50 30 JBEARN O=C(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O ZINC000104530514 569845905 /nfs/dbraw/zinc/84/59/05/569845905.db2.gz BQLKLYYHZOLCLV-UHFFFAOYSA-N 0 0 488.446 -0.953 50 30 JBEARN O=C(ON1C(=O)CCC1=O)c1cc(C(=O)ON2C(=O)CCC2=O)cc(N2C(=O)C=CC2=O)c1 ZINC000144440155 569867739 /nfs/dbraw/zinc/86/77/39/569867739.db2.gz SZHLOZJGLNEUBJ-UHFFFAOYSA-N 0 0 455.335 -0.442 50 30 JBEARN O=S(=O)(OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000226868481 570039103 /nfs/dbraw/zinc/03/91/03/570039103.db2.gz RNFVCBBGDQMRMN-XLAORIBOSA-N 0 0 462.498 -0.759 50 30 JBEARN O=S(=O)(OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000226868489 570039073 /nfs/dbraw/zinc/03/90/73/570039073.db2.gz RNFVCBBGDQMRMN-MHORFTMASA-N 0 0 462.498 -0.759 50 30 JBEARN O=S(=O)(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000226868495 570039089 /nfs/dbraw/zinc/03/90/89/570039089.db2.gz RNFVCBBGDQMRMN-XSLAGTTESA-N 0 0 462.498 -0.759 50 30 JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)oc2c1 ZINC000252347085 570080029 /nfs/dbraw/zinc/08/00/29/570080029.db2.gz UIJBCIXFSSMAEK-UDKICSLYSA-N 0 0 465.499 -0.507 50 30 biogenic JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(=O)oc2c1 ZINC000252347086 570079986 /nfs/dbraw/zinc/07/99/86/570079986.db2.gz UIJBCIXFSSMAEK-YHDSQAASSA-N 0 0 465.499 -0.507 50 30 biogenic JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(=O)oc2c1C ZINC000252695170 570095042 /nfs/dbraw/zinc/09/50/42/570095042.db2.gz VWPZXYQDJRNVHF-UDKICSLYSA-N 0 0 479.526 -0.198 50 30 biogenic JBEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(=O)oc2c1C ZINC000252695171 570095044 /nfs/dbraw/zinc/09/50/44/570095044.db2.gz VWPZXYQDJRNVHF-YHDSQAASSA-N 0 0 479.526 -0.198 50 30 biogenic JBEARN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc(OC)c1OC ZINC000253623340 1069095648 /nfs/dbraw/zinc/09/56/48/1069095648.db2.gz GYCRDNQPBMMJNV-CRBWCREHSA-N 0 0 491.461 -0.803 50 30 JBEARN COc1cc(CN=Nc2nc3c(nc(N)[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc(OC)c1OC ZINC000253623341 1069095413 /nfs/dbraw/zinc/09/54/13/1069095413.db2.gz GYCRDNQPBMMJNV-VRTASPISSA-N 0 0 491.461 -0.803 50 30 JBEARN CC(C)[C@H]1NC(=O)CCNc2cc(nc(NCc3ccccn3)n2)CCNC(=O)[C@H](C)NC1=O ZINC000952970951 1068630884 /nfs/dbraw/zinc/63/08/84/1068630884.db2.gz MSBIRVFELMARTG-MGPUTAFESA-N 0 0 468.562 -0.032 50 30 JBEARN CC(C)[C@H]1NC(=O)CCNc2cc(nc(NC[C@@H]3CCCO3)n2)CCNC(=O)[C@H](C)NC1=O ZINC000952974129 1068630610 /nfs/dbraw/zinc/63/06/10/1068630610.db2.gz TXPXUANADDBJDZ-URLQWDBASA-N 0 0 461.567 -0.448 50 30 JBEARN