smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)CC1SC(=Nc2cc(OC)ccc2Cl)N(Cc2cccnn2)C1=O ZINC000766424926 1078976655 /nfs/dbraw/zinc/97/66/55/1078976655.db2.gz STCZPQVMHJTGJW-OAHLLOKOSA-N 0 2 419.894 2.406 20 30 HEEDLN CNC(=O)C[C@H]1SC(=Nc2cc(OC)ccc2Cl)N(Cc2cccnn2)C1=O ZINC000766424926 1078976661 /nfs/dbraw/zinc/97/66/61/1078976661.db2.gz STCZPQVMHJTGJW-OAHLLOKOSA-N 0 2 419.894 2.406 20 30 HEEDLN COc1ccccc1-n1c(C)nnc1SCC(=O)C(C#N)=C([O-])c1[nH+]ccn1C ZINC000770872003 1079050600 /nfs/dbraw/zinc/05/06/00/1079050600.db2.gz QMNVZVUSPPDHKH-CYBMUJFWSA-N 0 2 410.459 2.002 20 30 HEEDLN C=CCn1c(=O)c2ccc(C(=O)NCC3(O)Cc4ccccc4C3)cc2[nH]c1=S ZINC000737985211 1075945744 /nfs/dbraw/zinc/94/57/44/1075945744.db2.gz VOAMGAVUFFVYTM-UHFFFAOYSA-N 0 2 407.495 2.131 20 30 HEEDLN CNC(=O)CC1SC(=Nc2ccccc2F)N(CCCOC[C@H]2CCOC2)C1=O ZINC000740617511 1076207547 /nfs/dbraw/zinc/20/75/47/1076207547.db2.gz WHAVVOXRZIOMAD-PBHICJAKSA-N 0 2 423.510 2.337 20 30 HEEDLN CNC(=O)C[C@@H]1SC(=Nc2ccccc2F)N(CCCOC[C@H]2CCOC2)C1=O ZINC000740617511 1076207555 /nfs/dbraw/zinc/20/75/55/1076207555.db2.gz WHAVVOXRZIOMAD-PBHICJAKSA-N 0 2 423.510 2.337 20 30 HEEDLN O=C(C[C@H]1S/C(=N/CCc2ccccn2)N(CCOC2CCC2)C1=O)NC1CC1 ZINC000742212980 1076799809 /nfs/dbraw/zinc/79/98/09/1076799809.db2.gz AYKPNIAGFRSDLU-QCLNCQLRSA-N 0 2 416.547 2.162 20 30 HEEDLN CNC(=O)CC1SC(=Nc2cc(OC)ccc2OC)N(CCOC2CCC2)C1=O ZINC000742213269 1076800049 /nfs/dbraw/zinc/80/00/49/1076800049.db2.gz GIVBLXGTCAEPIP-KRWDZBQOSA-N 0 2 421.519 2.341 20 30 HEEDLN CNC(=O)C[C@@H]1SC(=Nc2cc(OC)ccc2OC)N(CCOC2CCC2)C1=O ZINC000742213269 1076800052 /nfs/dbraw/zinc/80/00/52/1076800052.db2.gz GIVBLXGTCAEPIP-KRWDZBQOSA-N 0 2 421.519 2.341 20 30 HEEDLN CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2[C@@H]2C[C@](C)(OC)C2(C)C)cn1 ZINC000744432151 1077391764 /nfs/dbraw/zinc/39/17/64/1077391764.db2.gz OVZUJSYFFMYGRU-LPMFXHHGSA-N 0 2 407.540 2.174 20 30 HEEDLN CCn1cc(N=C2S[C@H](CC(=O)NC)C(=O)N2[C@@H]2C[C@](C)(OC)C2(C)C)cn1 ZINC000744432151 1077391771 /nfs/dbraw/zinc/39/17/71/1077391771.db2.gz OVZUJSYFFMYGRU-LPMFXHHGSA-N 0 2 407.540 2.174 20 30 HEEDLN COc1ccc(N=C2SC(CC(=O)NC3CC3)C(=O)N2C[C@@H](OC)C(C)C)cn1 ZINC000744432166 1077391988 /nfs/dbraw/zinc/39/19/88/1077391988.db2.gz PGEOFTXAMBZDIH-HZPDHXFCSA-N 0 2 420.535 2.361 20 30 HEEDLN COc1ccc(N=C2S[C@H](CC(=O)NC3CC3)C(=O)N2C[C@@H](OC)C(C)C)cn1 ZINC000744432166 1077391992 /nfs/dbraw/zinc/39/19/92/1077391992.db2.gz PGEOFTXAMBZDIH-HZPDHXFCSA-N 0 2 420.535 2.361 20 30 HEEDLN Cc1cccc(N=C2SC(CC(=O)NC3CC3)C(=O)N2Cc2ncn(C)n2)c1C ZINC000768421781 1080543421 /nfs/dbraw/zinc/54/34/21/1080543421.db2.gz OLMMIATYDRUXPN-INIZCTEOSA-N 0 2 412.519 2.232 20 30 HEEDLN Cc1cccc(N=C2S[C@@H](CC(=O)NC3CC3)C(=O)N2Cc2ncn(C)n2)c1C ZINC000768421781 1080543435 /nfs/dbraw/zinc/54/34/35/1080543435.db2.gz OLMMIATYDRUXPN-INIZCTEOSA-N 0 2 412.519 2.232 20 30 HEEDLN N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)cc1 ZINC000768775567 1080791239 /nfs/dbraw/zinc/79/12/39/1080791239.db2.gz BJDUCVKYPNPAGO-IBGZPJMESA-N 0 2 401.463 2.308 20 30 HEEDLN N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)cc1 ZINC000768775567 1080791246 /nfs/dbraw/zinc/79/12/46/1080791246.db2.gz BJDUCVKYPNPAGO-IBGZPJMESA-N 0 2 401.463 2.308 20 30 HEEDLN N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[N@H+]2Cc2ccc(F)cc2)cc1 ZINC000768775571 1080791582 /nfs/dbraw/zinc/79/15/82/1080791582.db2.gz BJDUCVKYPNPAGO-LJQANCHMSA-N 0 2 401.463 2.308 20 30 HEEDLN N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)cc1 ZINC000768775571 1080791592 /nfs/dbraw/zinc/79/15/92/1080791592.db2.gz BJDUCVKYPNPAGO-LJQANCHMSA-N 0 2 401.463 2.308 20 30 HEEDLN Cn1ncc2c1nc(N=NC1CCC[C@@H](N3C(=O)c4ccccc4C3=O)C1)[nH]c2=O ZINC000769818007 1078560172 /nfs/dbraw/zinc/56/01/72/1078560172.db2.gz DUMDVSUDFWAYGT-GFCCVEGCSA-N 0 2 405.418 2.076 20 30 HEEDLN CNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(Cc2ccc3c(c2)COC3)C1=O ZINC000769853688 1078576901 /nfs/dbraw/zinc/57/69/01/1078576901.db2.gz YSRBAVSEIATKAX-IPQBESIJSA-N 0 2 424.526 2.291 20 30 HEEDLN COc1ccccc1N=C1SC(CC(=O)NC2CC2)C(=O)N1Cc1cccnn1 ZINC000766413384 1078970974 /nfs/dbraw/zinc/97/09/74/1078970974.db2.gz CMFHVXMGWWXQEG-KRWDZBQOSA-N 0 2 411.487 2.286 20 30 HEEDLN COc1ccccc1N=C1S[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1cccnn1 ZINC000766413384 1078970983 /nfs/dbraw/zinc/97/09/83/1078970983.db2.gz CMFHVXMGWWXQEG-KRWDZBQOSA-N 0 2 411.487 2.286 20 30 HEEDLN CCOC(=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)c2csc(S(C)(=O)=O)c2)cc1 ZINC000766622457 1079200148 /nfs/dbraw/zinc/20/01/48/1079200148.db2.gz IFZZRNGRKAARIH-AWEZNQCLSA-N 0 2 420.468 2.289 20 30 HEEDLN CNC(=O)C[C@H]1SC(=Nc2ccccc2)N(CCc2cccc(C(=O)NC)c2)C1=O ZINC000740616548 1076206771 /nfs/dbraw/zinc/20/67/71/1076206771.db2.gz KBSCIBRKQVHWMW-GOSISDBHSA-N 0 2 424.526 2.357 20 30 HEEDLN C=CCn1c(=O)c2ccc(C(=O)NCCCOC[C@@H]3CCOC3)cc2[nH]c1=S ZINC000740843530 1076265103 /nfs/dbraw/zinc/26/51/03/1076265103.db2.gz FWAXYCRIJKJNHW-AWEZNQCLSA-N 0 2 403.504 2.044 20 30 HEEDLN CNC(=O)CC1SC(=Nc2ccc(OC)c(F)c2)N(Cc2cccn2C)C1=O ZINC000743735224 1077104609 /nfs/dbraw/zinc/10/46/09/1077104609.db2.gz CDZIJAWUWAEDMX-INIZCTEOSA-N 0 2 404.467 2.441 20 30 HEEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(OC)c(F)c2)N(Cc2cccn2C)C1=O ZINC000743735224 1077104626 /nfs/dbraw/zinc/10/46/26/1077104626.db2.gz CDZIJAWUWAEDMX-INIZCTEOSA-N 0 2 404.467 2.441 20 30 HEEDLN CNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N(C[C@H](OC)C(C)(C)C)C1=O ZINC000744431203 1077391302 /nfs/dbraw/zinc/39/13/02/1077391302.db2.gz GBHLGWHDEBRHQR-WELGNANKSA-N 0 2 406.552 2.121 20 30 HEEDLN N#Cc1cnc2ccccc2c1N1CC[NH+](CC(=O)[N-]OCc2ccccc2)CC1 ZINC000772173892 1079738777 /nfs/dbraw/zinc/73/87/77/1079738777.db2.gz DYOOUUYRDARVRX-UHFFFAOYSA-N 0 2 401.470 2.476 20 30 HEEDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)OCC#N)c1 ZINC000785509110 1080027342 /nfs/dbraw/zinc/02/73/42/1080027342.db2.gz MUDQEYRPOPGLBM-UHFFFAOYSA-N 0 2 409.351 2.224 20 30 HEEDLN CCc1cccc(N=C2SC(CC(=O)NC3CC3)C(=O)N2Cc2ncn(C)n2)c1 ZINC000768422738 1080544917 /nfs/dbraw/zinc/54/49/17/1080544917.db2.gz TXDZFWFBSCEAEM-MRXNPFEDSA-N 0 2 412.519 2.178 20 30 HEEDLN CCc1cccc(N=C2S[C@H](CC(=O)NC3CC3)C(=O)N2Cc2ncn(C)n2)c1 ZINC000768422738 1080544928 /nfs/dbraw/zinc/54/49/28/1080544928.db2.gz TXDZFWFBSCEAEM-MRXNPFEDSA-N 0 2 412.519 2.178 20 30 HEEDLN C=CCn1c(=O)c2ccc(C(=O)N3CC[C@H](Cc4cnn(C)c4)C3)cc2[nH]c1=S ZINC000746626354 1080947552 /nfs/dbraw/zinc/94/75/52/1080947552.db2.gz RSXZZSFYUZLSOY-CQSZACIVSA-N 0 2 409.515 2.310 20 30 HEEDLN CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2CCSCC(F)(F)F)cn1 ZINC000769561421 1081126133 /nfs/dbraw/zinc/12/61/33/1081126133.db2.gz BKZIMFVJSHKDBP-NSHDSACASA-N 0 2 423.486 2.266 20 30 HEEDLN CCn1cc(N=C2S[C@@H](CC(=O)NC)C(=O)N2CCSCC(F)(F)F)cn1 ZINC000769561421 1081126151 /nfs/dbraw/zinc/12/61/51/1081126151.db2.gz BKZIMFVJSHKDBP-NSHDSACASA-N 0 2 423.486 2.266 20 30 HEEDLN C#C[C@H](C)N(C)C(=O)c1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC000769655772 1078491879 /nfs/dbraw/zinc/49/18/79/1078491879.db2.gz HVOIDEPAJGNJFW-ZDUSSCGKSA-N 0 2 417.443 2.498 20 30 HEEDLN N#CC(C(=O)c1nccn2c(Br)cnc12)c1nnc2n1CCCCC2 ZINC000770110661 1078732317 /nfs/dbraw/zinc/73/23/17/1078732317.db2.gz SLPSOOZLHXNARU-SNVBAGLBSA-N 0 2 400.240 2.300 20 30 HEEDLN N#C[C@H](C(=O)c1nccn2c(Br)cnc12)c1nnc2n1CCCCC2 ZINC000770110661 1078732324 /nfs/dbraw/zinc/73/23/24/1078732324.db2.gz SLPSOOZLHXNARU-SNVBAGLBSA-N 0 2 400.240 2.300 20 30 HEEDLN N#C[C@@H](C(=O)Cn1cnc2c3ccccc3oc2c1=O)c1nnc2n1CCCCC2 ZINC000746415846 1078908436 /nfs/dbraw/zinc/90/84/36/1078908436.db2.gz ICQFWHASJLQRSF-AWEZNQCLSA-N 0 2 402.414 2.337 20 30 HEEDLN CNC(=O)CC1SC(=Nc2ccccc2OC)N(Cc2ccc(OC)cn2)C1=O ZINC000766416931 1078962129 /nfs/dbraw/zinc/96/21/29/1078962129.db2.gz RKFDSHBGSOUHAL-QGZVFWFLSA-N 0 2 414.487 2.367 20 30 HEEDLN CNC(=O)C[C@H]1SC(=Nc2ccccc2OC)N(Cc2ccc(OC)cn2)C1=O ZINC000766416931 1078962136 /nfs/dbraw/zinc/96/21/36/1078962136.db2.gz RKFDSHBGSOUHAL-QGZVFWFLSA-N 0 2 414.487 2.367 20 30 HEEDLN N#Cc1ccccc1N=C1SC(CC(=O)NC2CC2)C(=O)N1Cc1cccnn1 ZINC000766414215 1078967156 /nfs/dbraw/zinc/96/71/56/1078967156.db2.gz DTMOSLAKFLRJCC-KRWDZBQOSA-N 0 2 406.471 2.149 20 30 HEEDLN N#Cc1ccccc1N=C1S[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1cccnn1 ZINC000766414215 1078967162 /nfs/dbraw/zinc/96/71/62/1078967162.db2.gz DTMOSLAKFLRJCC-KRWDZBQOSA-N 0 2 406.471 2.149 20 30 HEEDLN CC(=O)N[C@H](CC(=O)C(C#N)=C([O-])c1[nH+]ccn1C)c1ccc(Br)cc1 ZINC000770868387 1079047077 /nfs/dbraw/zinc/04/70/77/1079047077.db2.gz ILUGOGAYNXBNPD-LSDHHAIUSA-N 0 2 417.263 2.342 20 30 HEEDLN CN(Cc1ccccc1)C(=O)N1CCC(C(=O)C(C#N)=C([O-])c2[nH+]ccn2C)CC1 ZINC000770868975 1079048317 /nfs/dbraw/zinc/04/83/17/1079048317.db2.gz PVOWYTJKPKMVAP-GOSISDBHSA-N 0 2 407.474 2.276 20 30 HEEDLN Cn1cc[nH+]c1C([O-])=C(C#N)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000770871612 1079048818 /nfs/dbraw/zinc/04/88/18/1079048818.db2.gz OCKAOIWXXADCCE-HNNXBMFYSA-N 0 2 400.385 2.142 20 30 HEEDLN C=CCn1c(=O)c2ccc(C(=O)N[C@H](CC)[C@H](O)C(F)(F)F)cc2[nH]c1=S ZINC000766245343 1076120650 /nfs/dbraw/zinc/12/06/50/1076120650.db2.gz AJIXWIAYMWBIMN-YPMHNXCESA-N 0 2 401.410 2.303 20 30 HEEDLN CCn1cc(N=C2SC(CC(=O)NC3CC3)C(=O)N2CCOC2CCC2)cn1 ZINC000742212999 1076799742 /nfs/dbraw/zinc/79/97/42/1076799742.db2.gz BJIMVEZRGLWQQR-INIZCTEOSA-N 0 2 405.524 2.072 20 30 HEEDLN CCn1cc(N=C2S[C@@H](CC(=O)NC3CC3)C(=O)N2CCOC2CCC2)cn1 ZINC000742212999 1076799757 /nfs/dbraw/zinc/79/97/57/1076799757.db2.gz BJIMVEZRGLWQQR-INIZCTEOSA-N 0 2 405.524 2.072 20 30 HEEDLN CNC(=O)CC1SC(=Nc2ccc(C(N)=O)cc2)N([C@@H]2CC[C@@H](SC)C2)C1=O ZINC000742213290 1076800036 /nfs/dbraw/zinc/80/00/36/1076800036.db2.gz GVADBCBCJDYFQY-KFWWJZLASA-N 0 2 420.560 2.137 20 30 HEEDLN CNC(=O)C[C@@H]1SC(=Nc2ccc(C(N)=O)cc2)N([C@@H]2CC[C@@H](SC)C2)C1=O ZINC000742213290 1076800038 /nfs/dbraw/zinc/80/00/38/1076800038.db2.gz GVADBCBCJDYFQY-KFWWJZLASA-N 0 2 420.560 2.137 20 30 HEEDLN CCOC(=O)c1csc(C(C#N)C(=O)[C@@H]2CCCN(C(=O)c3ccncc3)C2)n1 ZINC000744071123 1077312553 /nfs/dbraw/zinc/31/25/53/1077312553.db2.gz FCNLHZCCHJVQRH-HUUCEWRRSA-N 0 2 412.471 2.443 20 30 HEEDLN CNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(CCc2cnc(C)s2)C1=O ZINC000771897120 1079580876 /nfs/dbraw/zinc/58/08/76/1079580876.db2.gz BHUNTUSBQOZNQZ-BWORXHKJSA-N 0 2 417.560 2.068 20 30 HEEDLN CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2Cc2cc(F)cc(OC)c2)cn1 ZINC000769561795 1081126479 /nfs/dbraw/zinc/12/64/79/1081126479.db2.gz JLZGOYUNLAMPAV-INIZCTEOSA-N 0 2 419.482 2.319 20 30 HEEDLN CCn1cc(N=C2S[C@@H](CC(=O)NC)C(=O)N2Cc2cc(F)cc(OC)c2)cn1 ZINC000769561795 1081126492 /nfs/dbraw/zinc/12/64/92/1081126492.db2.gz JLZGOYUNLAMPAV-INIZCTEOSA-N 0 2 419.482 2.319 20 30 HEEDLN C#C[C@@H](C)N(C)C(=O)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000769655651 1078491789 /nfs/dbraw/zinc/49/17/89/1078491789.db2.gz DURCYOQTDIZLIV-CYBMUJFWSA-N 0 2 417.443 2.498 20 30 HEEDLN CNC(=O)CC1SC(=Nc2ccc(OC)cc2)N(Cc2ccc(OC)cn2)C1=O ZINC000766418433 1078986966 /nfs/dbraw/zinc/98/69/66/1078986966.db2.gz FOCNSRXDDNEACY-QGZVFWFLSA-N 0 2 414.487 2.367 20 30 HEEDLN 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