smiles stringlengths 4 278 | zinc_id stringlengths 16 16 | inchikey stringlengths 27 27 | mwt float64 51 1.06k | logp float64 -14.1 23.8 | reactive int64 0 30 | purchasable int64 30 50 | tranche_name stringlengths 4 4 | features stringclasses 38
values |
|---|---|---|---|---|---|---|---|---|
Cc1ccc(F)cc1NC(=O)C(=O)N1CCO[C@@H](C)[C@H]1C | ZINC000190023608 | LOMXGAREOHJOBC-MNOVXSKESA-N | 294.326 | 1.708 | 0 | 50 | CDAA | null |
COc1ccc(CCN(Cc2ccc(C)o2)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C)cc2)cc1OC | ZINC000103055497 | ZUIDXEAWENMVLM-UHFFFAOYSA-N | 563.695 | 3.96 | 0 | 50 | KHAA | null |
Cn1cc(CCCC(=O)N2C[C@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)c2ccccc21 | ZINC001547206290 | CAVIGONJSJWJMR-AEFFLSMTSA-N | 434.496 | 3.217 | 5 | 40 | IGBB | null |
O=S1(=O)C[C@H]2N=C(SCc3ccccc3F)N(c3cc(C(F)(F)F)ccc3Cl)[C@@H]2C1 | ZINC000032641135 | UVPLGMLRUGNQET-NVXWUHKLSA-N | 478.92 | 4.773 | 0 | 40 | JJAB | null |
Cc1ccc(N2C(=O)N=C(O)/C(=C\NN3CCN(C)CC3)C2=O)cc1C | ZINC000034236903 | WSZMSYOIVSTOTE-RVDMUPIBSA-N | 357.414 | 1.362 | 10 | 40 | FDCB | null |
CCN1c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)c3cccc(c23)C1=O | ZINC000004159345 | ZBSCRZQUOZPSFN-UHFFFAOYSA-N | 406.485 | 5.591 | 0 | 50 | HKAA | null |
C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)CCS(C)(=O)=O | ZINC000076494954 | SWFCZZKXNZXLSF-CQSZACIVSA-N | 324.446 | 1.154 | 0 | 50 | DDAA | null |
CCOc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccccc1)[C@@H]1CC=C[C@H]21 | ZINC000004852953 | KGHDYQBQZDWOQU-FCEWJHQRSA-N | 336.391 | 4.82 | 10 | 40 | EJCB | null |
C[C@@]1(C#N)CNc2ccccc2C(=O)N1c1ccccc1 | ZINC000008394331 | LMJWLNMADZFQAY-QGZVFWFLSA-N | 277.327 | 3.041 | 30 | 50 | CGEA | null |
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1-c1cc(C)ccn1 | ZINC000223353229 | WDRWRRDLRZBPPQ-ZEQRLZLVSA-N | 443.576 | 4.958 | 10 | 40 | IJCB | null |
Cc1noc(C2CCN(C(=O)NCCO[C@H]3CCCC[C@@H]3C)CC2)n1 | ZINC000057773544 | SHXQPTGDEOHTOM-BBRMVZONSA-N | 350.463 | 2.862 | 0 | 50 | FFAA | null |
CCCNC(=O)CCc1nc(-c2cccc(C(F)(F)F)c2)no1 | ZINC000074120314 | QCWGWXBUVACIJM-UHFFFAOYSA-N | 327.306 | 3.214 | 0 | 40 | EGAB | null |
CC(=O)N1CCC(c2nc3c(c(N(C)CCOc4ccccc4F)n2)CN(C)CC3)CC1 | ZINC000019710447 | LMDIHQPQUJGVKR-UHFFFAOYSA-N | 441.551 | 2.845 | 0 | 40 | IFAB | null |
CCCS(=O)(=O)N1CCN(c2nc(C(C)C)nc(CC)c2Cc2cccc(C)c2)CC1 | ZINC000096316840 | KJVSINWPABARLF-UHFFFAOYSA-N | 444.645 | 3.923 | 0 | 50 | IHAA | null |
O=C(O)c1c(Cl)cccc1-n1cnnc1 | ZINC000004935646 | OMZYVXNFZJKXPR-UHFFFAOYSA-N | 223.619 | 1.619 | 0 | 50 | BDAA | null |
CCOc1ccccc1NC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C | ZINC000009411523 | UTARRPJAILWHBM-UHFFFAOYSA-N | 483.575 | 2.885 | 0 | 50 | JFAA | null |
COc1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl | ZINC000032639358 | OUYRYZWYMKAHHZ-IHDZKCEDSA-N | 504.03 | 2.865 | 30 | 40 | KFEB | null |
COc1ccc(NC(=O)NC2CCCC2)cc1F | ZINC000048451006 | AXKINABJPVBAJC-UHFFFAOYSA-N | 252.289 | 2.898 | 0 | 50 | CFAA | null |
CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CCc1cnn(C)c1 | ZINC000077521404 | CPERWPYCULGQIL-UHFFFAOYSA-N | 349.434 | 3.804 | 0 | 50 | EHAA | null |
CCN(c1cc(OC)c(OC)cc1C(=O)N1CCC(C(N)=O)CC1)S(C)(=O)=O | ZINC000022252140 | SLNMJZPSLXNHNG-UHFFFAOYSA-N | 413.496 | 0.827 | 0 | 40 | HCAB | null |
CC[C@@H](C(=O)Nc1cccc(Cl)c1)N(c1ccc(OC)cc1)S(C)(=O)=O | ZINC000220637051 | SCZGHEOPOJJJCN-KRWDZBQOSA-N | 396.896 | 3.532 | 0 | 40 | GHAB | null |
COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(Cl)c(N)c2)cc1OC | ZINC000012533010 | AHPDQPYKQCNZAE-IBGZPJMESA-N | 499.976 | 4.536 | 0 | 50 | JJAA | null |
Cc1ccc(Cc2c(C)nc(C3CC3)nc2N2CCN(C(=O)C(C)C)CC2)cc1 | ZINC000096317169 | LXBFEDNDAOAROU-UHFFFAOYSA-N | 392.547 | 3.866 | 0 | 50 | GHAA | null |
COc1ccc([C@@H]2CCCCCN2CC(=O)N2CCC(c3ccccc3)=N2)cc1 | ZINC000021673124 | ZNLOYAGGUZYFGL-QHCPKHFHSA-N | 391.515 | 4.249 | 0 | 50 | GIAA | null |
O=C(NCCCN1CCCC1=O)c1cccc2c3c([nH]c21)CCCCC3 | ZINC000023187079 | DLNBRLOFJRQGDL-UHFFFAOYSA-N | 353.466 | 3.179 | 0 | 50 | FGAA | null |
CCCn1c(=O)[nH]nc1SCc1cc(=O)n2cc(Br)ccc2n1 | ZINC000013112418 | BVAVJBAAAMCVBL-UHFFFAOYSA-N | 396.27 | 2.044 | 0 | 50 | GEAA | null |
C[C@H](Sc1nc2ccsc2c(=O)n1C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | ZINC000026111942 | MJRMNKSOVSMMAH-NSHDSACASA-N | 452.583 | 1.482 | 0 | 50 | JDAA | null |
COc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC | ZINC000000265813 | AYMGXFGFBDONQZ-GHMZBOCLSA-N | 279.336 | 1.953 | 0 | 50 | CDAA | null |
C[C@@H](NC(=O)SCc1ccccc1)C(=O)O | ZINC000002045296 | QRQAUDOFQQQIGA-MRVPVSSYSA-N | 239.296 | 2.103 | 0 | 40 | BEAB | null |
CS(=O)(=O)Nc1ccc([C@@H]2CCNC[C@@H]2N)cc1 | ZINC000757207409 | AUPCQPNREPPIRI-RYUDHWBXSA-N | 269.37 | 0.462 | 0 | 50 | CCAA | null |
O=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | ZINC000033353545 | YRXVCOLMVVHKAD-UHFFFAOYSA-N | 583.692 | 3.155 | 0 | 50 | KGAA | null |
CC(C)[C@H](C#N)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1 | ZINC000089775747 | VEOKKLPPNBDVRO-IBGZPJMESA-N | 446.577 | 1.261 | 30 | 50 | IDEA | null |
O=C(NC[C@H]1CCCN(C(=O)c2ccsc2)C1)c1ccc(-c2ccccc2)cc1 | ZINC000012463575 | BUGKYTPYWIJFPC-GOSISDBHSA-N | 404.535 | 4.697 | 0 | 50 | HJAA | null |
COC(=O)c1cc2occc2n1CC(=O)N(C)C1CCCCC1 | ZINC000004035067 | VKRQBEKTIGTKMD-UHFFFAOYSA-N | 318.373 | 2.812 | 0 | 50 | DFAA | null |
COc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)C1 | ZINC000408573502 | BONVOLQPZXNOSW-JOCHJYFZSA-N | 501.583 | 3.999 | 0 | 40 | KHAB | null |
COc1cccc(CN2C[C@H](c3ccc(F)cc3)[C@@H]3[C@H]2CCCN3C(C)=O)c1 | ZINC000019017762 | SINYLIBUCLYNKX-DNVJHFABSA-N | 382.479 | 3.813 | 0 | 40 | GHAB | null |
COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 | ZINC000408886432 | HIBUSFMHJNCCDJ-FOKLQQMPSA-N | 426.816 | 4.317 | 30 | 40 | IIEB | null |
COc1ccc(N2CCN(C(=O)c3cc(C(C)C)nc4onc(C)c43)CC2)cc1 | ZINC000036358450 | MXFKJRPZQHOCIJ-UHFFFAOYSA-N | 394.475 | 3.626 | 10 | 50 | GHCA | null |
C=CCNc1nnc(SCC(=O)NCC(=O)Nc2c(C)cccc2C)s1 | ZINC000005785771 | PFDULZWSUHBXIN-UHFFFAOYSA-N | 391.522 | 2.6 | 30 | 50 | GFEA | null |
Cc1cccc(Oc2nccnc2N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)c1 | ZINC000033142043 | MMLXEQHPQWLKPW-IBGZPJMESA-N | 416.525 | 4.671 | 0 | 50 | HJAA | null |
Cc1cn([C@H]2O[C@H]3CO[C@H]2[C@@H]3O)c(=O)[nH]c1=O | ZINC000104265381 | BCUVWGJGILTRJT-XQXXSGGOSA-N | 240.215 | -1.498 | 0 | 40 | BAAB | null |
COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)c1 | ZINC000408655150 | LAKHZYDKSQPEDC-CQSZACIVSA-N | 509.437 | 2.398 | 0 | 40 | KEAB | null |
COc1cc(N[C@@H](Cn2ccnc2)C(C)C)ncn1 | ZINC000065506187 | YHGCNQFXJUOGAC-NSHDSACASA-N | 261.329 | 1.818 | 0 | 50 | CDAA | null |
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)O)o1 | ZINC000408634016 | QZORBNILAXSEGJ-RZNTYIFUSA-N | 562.623 | 5.847 | 0 | 40 | KKAB | null |
CCS(=O)(=O)c1ncc(CN(C)CCCCN2CCOCC2)n1CCOC | ZINC000011936378 | ZYEPINGLAKLSRX-UHFFFAOYSA-N | 402.561 | 0.867 | 0 | 50 | HCAA | null |
CCNC(=O)CNC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 | ZINC000039984962 | XNYWJRVLOQTJIY-UHFFFAOYSA-N | 364.401 | 2.634 | 0 | 50 | FFAA | null |
O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ccc(N2CCOCC2)cc1 | ZINC000006789104 | OIMVIMMJGDIYIU-LZCJLJQNSA-N | 397.387 | 2.812 | 5 | 50 | GFBA | null |
Cc1ccnc([C@H](NC(=O)c2cc(F)c(O)c(F)c2)C2CC2)n1 | ZINC000097377221 | BHYPZQMTBRAXSA-CYBMUJFWSA-N | 319.311 | 2.65 | 0 | 50 | DFAA | null |
Cc1nn(C)c(C)c1[C@H]1SCC(O)=Nc2c1c(C)nn2-c1ccccn1 | ZINC000044903995 | HUTOBGURRFGTCA-QGZVFWFLSA-N | 368.466 | 3.35 | 0 | 50 | FGAA | null |
O=C(NCC1CCSCC1)N[C@@H]1CCOC2(CCCC2)C1 | ZINC000095426950 | FLCHBUNFNPNZJY-CQSZACIVSA-N | 312.479 | 2.921 | 0 | 50 | DFAA | null |
O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc([N+](=O)[O-])c1)N1CCOCC1 | ZINC000037380215 | SNESXXSPCVAXIG-XMMPIXPASA-N | 514.538 | 4.887 | 5 | 50 | KJBA | null |
Cc1nc2nc(-c3cccnc3)nn2c(C)c1CC(=O)Nc1ccc(Br)cc1 | ZINC000086070023 | GAKLPPXFZARWLZ-UHFFFAOYSA-N | 437.301 | 3.747 | 0 | 50 | IHAA | null |
COCCn1c(S)nc2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2c1=O | ZINC000003043561 | ZAKOVLVHPXLPMS-CHWSQXEVSA-N | 375.494 | 2.45 | 0 | 50 | GEAA | null |
Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c[nH]1 | ZINC000095475776 | LYDWNNDSYXHIMY-UHFFFAOYSA-N | 366.377 | 1.665 | 0 | 50 | FDAA | null |
COC(=O)c1occc1CN(C)Cc1ccc(Br)o1 | ZINC000069491521 | QKAVBSDHTXFAEP-UHFFFAOYSA-N | 328.162 | 3.054 | 0 | 50 | EGAA | null |
CCOC(OCC)c1ccc(C(=O)[C@@H]2O[C@@H]2c2ccc(Cl)cc2)o1 | ZINC000003168013 | OLQGSWFGXHFFAW-SJORKVTESA-N | 350.798 | 4.327 | 30 | 50 | FIEA | null |
Cc1ccsc1/C=C1/SC(=Nc2ccc(C)c(C)c2)N(c2ccc(C)c(C)c2)C1=O | ZINC000252602450 | FIJWMXCSVRBIGI-YZWRYSEFSA-N | 432.614 | 7.099 | 30 | 50 | IKEA | null |
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1 | ZINC000409298063 | VUOLKQKLVHTDPZ-UHFFFAOYSA-N | 684.61 | 7.506 | 30 | 40 | KKEB | null |
COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1OC | ZINC000000706445 | CLIKEIRHQAMFCV-LJQANCHMSA-N | 396.443 | 3.118 | 0 | 50 | GGAA | null |
CC[C@@H]1CCCN(Cc2nnc(-c3cccc(C#N)c3)o2)CC1 | ZINC000096441440 | BGAZWARFYIUYBI-CQSZACIVSA-N | 310.401 | 3.62 | 30 | 50 | DHEA | null |
CC(C)(C)OC(=O)Nc1nccc(Cl)c1O | ZINC000014400962 | XNPOKIQJADWOCY-UHFFFAOYSA-N | 244.678 | 2.788 | 0 | 50 | BFAA | null |
COCCNC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccc(OC)c2)CC1 | ZINC000036208646 | OYUCQUUTVVTENA-HSZRJFAPSA-N | 467.566 | 2.417 | 0 | 50 | JEAA | null |
Cc1cccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1C | ZINC000009295274 | AOHZGLJMIBIOBY-RPWUZVMVSA-N | 489.576 | 5.011 | 0 | 50 | JKAA | null |
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2F)cc1 | ZINC000102798630 | LBPRNPVJAAVVJD-GROYHEBESA-N | 371.364 | 2.248 | 30 | 50 | FEEA | null |
O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1cc(-c2ccccc2)[nH]n1 | ZINC000888088364 | RBJFACYEGOWPLM-UHFFFAOYSA-N | 420.516 | 5.052 | 0 | 50 | HKAA | null |
CN[C@@H](C[C@@H](O)c1ccccc1)c1ccccc1 | ZINC000005719806 | PHQDHIFDBPWWJN-JKSUJKDBSA-N | 241.334 | 3.071 | 0 | 50 | BGAA | null |
Cc1cc(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c2ccc(F)cc2n1 | ZINC000072473858 | RQAROHPRKHFYMI-OAQYLSRUSA-N | 403.501 | 3.998 | 0 | 50 | HHAA | null |
Nc1nnc(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)[nH]1 | ZINC000010716106 | RJDIPVYTLGSFRM-UHFFFAOYSA-N | 342.406 | -0.557 | 0 | 40 | EBAB | null |
Cn1cc(S(=O)(=O)N(CCc2ccccc2)C2CCN(C)CC2)cn1 | ZINC000072169299 | RUTUKUGGDMODDZ-UHFFFAOYSA-N | 362.499 | 1.748 | 0 | 50 | FDAA | null |
COc1ccc(O)c(CN2CCN(Cc3ccc(F)cc3)[C@@H](CCO)C2)c1 | ZINC000020600592 | PRGKVWXQUZKEAZ-IBGZPJMESA-N | 374.456 | 2.609 | 10 | 50 | FFCA | null |
Cc1cccc(C[C@H](C)NC(=O)C(=O)c2cccnc2)n1 | ZINC000222798909 | FZVVLFZTOPKANG-LBPRGKRZSA-N | 283.331 | 1.715 | 0 | 50 | CDAA | null |
C#C[C@@H](O)c1ccc(Cl)cc1 | ZINC000021998423 | LPJLPGPHEDSJHU-SECBINFHSA-N | 166.607 | 2.007 | 30 | 40 | AEEB | null |
O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2)CN1C1CCCCC1 | ZINC000040271605 | CPUZAXOMLNPYCN-IBGZPJMESA-N | 373.5 | 4.733 | 0 | 40 | FJAB | null |
CC(=O)c1cccc(NC(=O)CCn2c(=O)oc3ccc(Cl)cc32)c1 | ZINC000006760200 | FWWGJZIIGGOWJV-UHFFFAOYSA-N | 358.781 | 3.479 | 0 | 50 | FGAA | null |
CC(C)OCCN1CCC(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)CC1 | ZINC000252572043 | YVTNSEGSRJKPQM-HNNXBMFYSA-N | 379.467 | 3.248 | 0 | 50 | GGAA | null |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)cc1C | ZINC000001065635 | NGEOOXPEXODHIF-UHFFFAOYSA-N | 406.479 | 3.182 | 0 | 50 | HGAA | null |
O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | ZINC000016492717 | RWDCRSBDZPWDME-UHFFFAOYSA-N | 516.545 | 4.328 | 0 | 50 | KIAA | null |
CCOC(=O)[C@H]1CSc2ccccc2C1=O | ZINC000071773711 | CZMPMGZGVDXHHO-VIFPVBQESA-N | 236.292 | 2.154 | 0 | 50 | BEAA | null |
CC(C)N(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(F)cc1 | ZINC000000067474 | HXVHCVFTKWPOBZ-UHFFFAOYSA-N | 345.487 | 4.499 | 10 | 50 | EICA | null |
CC(=O)NCCNc1ncc(-c2ccoc2)c(-c2ccc(C)cc2)n1 | ZINC000065369808 | FZPJMXKUROYABQ-UHFFFAOYSA-N | 336.395 | 3.26 | 0 | 50 | EGAA | null |
C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O | ZINC000222844677 | UHDVDDBHKNMHBE-TYJCYINKSA-N | 614.252 | 5.906 | 0 | 40 | KKAB | null |
CCOC(=O)N1CCN(C[C@@H]2CCOc3ccccc3C2)CC1 | ZINC000095505790 | IQPBNYPHZSXUPG-OAHLLOKOSA-N | 318.417 | 2.402 | 0 | 50 | DEAA | null |
COC(=O)c1ccc(C)c(NC(=O)c2cccc(OC(F)F)c2)c1 | ZINC000003556027 | JNECXJKZVLPRJC-UHFFFAOYSA-N | 335.306 | 3.635 | 0 | 50 | EHAA | null |
COc1ccc(SCC2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)cc1 | ZINC000090608259 | ZFFYKSHPHLDYHJ-KRWDZBQOSA-N | 385.529 | 4.493 | 0 | 50 | GIAA | null |
Cc1nc(CC(=O)N(C)[C@@H](c2ccccc2)C(F)(F)F)cs1 | ZINC000075127269 | JVIWGENUBZLRPW-AWEZNQCLSA-N | 328.359 | 3.756 | 0 | 50 | EHAA | null |
COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1 | ZINC000005562478 | WQILYYCDLXJYMC-KRWDZBQOSA-N | 351.358 | 2.339 | 0 | 50 | FEAA | null |
Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 | ZINC000027664041 | VPAXNWCDOQFXFC-IBGZPJMESA-N | 477.504 | 5.103 | 0 | 50 | JKAA | null |
CCOC(=O)c1sc(NC(=O)c2ccnn2C)c(C(=O)OCC)c1C | ZINC000000649214 | WPYLGNKZUJQFOT-UHFFFAOYSA-N | 365.411 | 2.396 | 0 | 50 | FEAA | null |
CC(C)[C@@H]1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C[C@H]1NS(C)(=O)=O | ZINC000095498372 | YGLYTZFCVDQOBO-NWDGAFQWSA-N | 372.447 | -1.352 | 0 | 50 | FAAA | null |
Cc1ccccc1CN1CCCN(C(=O)c2ccc(=O)n(C)n2)CC1 | ZINC000027387029 | LXEJIRDJSUJJPO-UHFFFAOYSA-N | 340.427 | 1.437 | 0 | 50 | EDAA | null |
COc1ccccc1S(=O)(=O)N1CCC[C@@H]1c1cccc(Nc2nc(C)cc(C)n2)n1 | ZINC000072375832 | UIXFLEHOGKNUIU-GOSISDBHSA-N | 439.541 | 3.766 | 0 | 40 | IHAB | null |
COc1ccc(-c2cc(C(F)(F)F)n(C3=NNC(=N)Cc4ncnn43)n2)cc1 | ZINC000004440920 | SRHIDDINAFJRBR-UHFFFAOYSA-N | 390.329 | 1.959 | 0 | 50 | GDAA | null |
CN(C)C(=O)c1ccc(NC(=O)COc2ccc3c(c2)CCC(=O)N3)cc1Cl | ZINC000056436497 | RITINNSFDUFLCH-UHFFFAOYSA-N | 401.85 | 2.944 | 0 | 50 | HFAA | null |
CC1=C(C(=O)OCc2ccccc2)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(C)N1 | ZINC000100599008 | JONMIMRRHOPVQV-UHFFFAOYSA-N | 630.144 | 7.914 | 0 | 50 | KKAA | null |
O=C(NCCC1=CCCCC1)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1 | ZINC000033035412 | PVNGVALPBJSYDU-HSZRJFAPSA-N | 466.025 | 6.372 | 0 | 50 | JKAA | null |
C[C@@H](C(=O)NCCCN1CCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O | ZINC000013647156 | WKSKLRSWEOGZOV-AWEZNQCLSA-N | 387.933 | 2.097 | 0 | 40 | GEAB | null |
O=C([C@@H]1CN(CCOCc2ccccc2)Cc2ccnn21)N1CCCCO1 | ZINC000247805368 | AQAJMVJZTZUKHI-IBGZPJMESA-N | 370.453 | 2.011 | 0 | 40 | FEAB | null |
COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c1O[C@H](C)C(=O)O | ZINC000409231799 | KUMLLGYKRIYNTQ-DSQDWWTGSA-N | 454.504 | 2.995 | 10 | 40 | JFCB | null |
CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 | ZINC000224200824 | XVUNDYWGUNRGRV-GDLZYMKVSA-N | 597.803 | 5.254 | 0 | 40 | KKAB | null |
CCc1cc(Cl)ccc1OC[C@H]1CCNC1 | ZINC000042770973 | YPXLXWOUSWBHHT-JTQLQIEISA-N | 239.746 | 2.891 | 0 | 50 | BFAA | null |
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