smiles stringlengths 11 107 | zinc_id int64 1.05k 2.36B | inchikey stringlengths 27 27 | mwt float64 250 567 | logp float64 -0.5 6.52 | reactive int64 0 0 | purchasable int64 10 10 | tranche_name stringclasses 1 value | features stringclasses 12 values | canonsmiles stringlengths 11 110 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 11 55 | scaffold stringlengths 0 52 | rdkit_WT float64 250 567 | rdkit_MR float64 32.9 152 | rdkit_LogP float64 -0.5 6.52 | rdkit_HA float64 0 10 | rdkit_HD float64 0 6 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCc1ncnc(CC)c1C(=O)OCC(=O)N1CCCC1 | 815,432,742 | VODGFJPZJLEXAB-UHFFFAOYSA-N | 291.351 | 1.381 | 0 | 10 | CDAE | null | CCc1ncnc(CC)c1C(=O)OCC(=O)N1CCCC1 | true | CCC1CCCC(CC)C1C(C)CCC(C)C1CCCC1 | O=C(OCC(=O)N1CCCC1)c1cncnc1 | 291.351 | 76.8845 | 1.3806 | 5 | 0 |
COC(=O)c1cccc(N2CC[C@H]3[C@@H](C2)[C@@H]3C(=O)O)n1 | 2,356,001,863 | QFDWISNXUPXZNW-YGOYTEALSA-N | 276.292 | 1.025 | 0 | 10 | CDAE | null | COC(=O)c1cccc(N2CC[C@H]3[C@@H](C2)[C@@H]3C(=O)O)n1 | true | CCC(C)C1CCCC(C2CCC3C(C2)C3C(C)C)C1 | c1ccc(N2CCC3CC3C2)nc1 | 276.292 | 70.5123 | 1.0251 | 5 | 1 |
CN1CC[C@@H]2[C@@H]1CCCN2C[C@]1(C(F)(F)F)CCNC1 | 2,183,744,981 | BXJOKFQDAJKUAR-XQQFMLRXSA-N | 291.361 | 1.697 | 0 | 10 | CDAE | null | CN1CC[C@@H]2[C@@H]1CCCN2C[C@]1(C(F)(F)F)CCNC1 | true | CC1CCC2C(CC3(C(C)(C)C)CCCC3)CCCC12 | C1CC2NCCC2N(CC2CCNC2)C1 | 291.361 | 71.6047 | 1.6969 | 3 | 1 |
CCCn1cc(N=c2[nH]c(=N)[nH]c(Cl)c2Cl)cn1 | 2,315,841,217 | IHQITTIJZPMKNU-UHFFFAOYSA-N | 287.154 | 1.968 | 0 | 10 | CDAE | null | CCCn1cc(N=c2[nH]c(=N)[nH]c(Cl)c2Cl)cn1 | true | CCCC1CCC(CC2CC(C)CC(C)C2C)C1 | N=c1[nH]ccc(=Nc2cn[nH]c2)[nH]1 | 287.154 | 68.7591 | 1.96797 | 4 | 3 |
CC(C)NC(=S)NCc1cccc(N2CCOCC2)n1 | 774,257,557 | MFZCKCSCTRZFES-UHFFFAOYSA-N | 294.424 | 1.291 | 0 | 10 | CDAE | null | CC(C)NC(=S)NCc1cccc(N2CCOCC2)n1 | true | CC(C)CC(C)CCC1CCCC(C2CCCCC2)C1 | c1ccc(N2CCOCC2)nc1 | 294.424 | 84.9784 | 1.2907 | 4 | 2 |
CCCn1nc(Br)cc1N1CCN[C@H]2C[C@H]21 | 2,210,123,403 | QORDEDJGAFPKJH-DTWKUNHWSA-N | 285.189 | 1.606 | 0 | 10 | CDAE | null | CCCn1nc(Br)cc1N1CCN[C@H]2C[C@H]21 | true | CCCC1CC(C)CC1C1CCCC2CC21 | c1cc(N2CCNC3CC32)[nH]n1 | 285.189 | 67.7597 | 1.6061 | 4 | 1 |
C[C@H](O)[C@H]1CCCN(c2ccc(N)c(N)c2F)C1 | 688,825,659 | XALWRMNAUNBJMP-IUCAKERBSA-N | 253.321 | 1.587 | 0 | 10 | CDAE | null | C[C@H](O)[C@H]1CCCN(c2ccc(N)c(N)c2F)C1 | true | CC(C)C1CCCC(C2CCC(C)C(C)C2C)C1 | c1ccc(N2CCCCC2)cc1 | 253.321 | 71.8426 | 1.5873 | 4 | 3 |
CC(C)[C@H](CO)N(C)C(=O)C[C@@H]1CNC(C)(C)C1 | 2,318,784,768 | BRRJGUOISJGASC-RYUDHWBXSA-N | 256.39 | 1.24 | 0 | 10 | CDAE | null | CC(C)[C@H](CO)N(C)C(=O)C[C@@H]1CNC(C)(C)C1 | true | CCC(C(C)C)C(C)C(C)CC1CCC(C)(C)C1 | C1CCNC1 | 256.39 | 73.2875 | 1.2399 | 3 | 2 |
CCOC(=O)[C@@H](N)CNCC1(COC)CCCCC1 | 2,094,204,660 | IUUNLMJAMHKAIE-LBPRGKRZSA-N | 272.389 | 1.063 | 0 | 10 | CDAE | null | CCOC(=O)[C@@H](N)CNCC1(COC)CCCCC1 | true | CCCC(C)C(C)CCCC1(CCC)CCCCC1 | C1CCCCC1 | 272.389 | 74.8721 | 1.0633 | 5 | 2 |
CCNc1ccnc(C(=O)N(CCO)CC(F)(F)F)c1 | 231,351,050 | KUDWQHPXTLAZQP-UHFFFAOYSA-N | 291.273 | 1.51 | 0 | 10 | CDAE | null | CCNc1ccnc(C(=O)N(CCO)CC(F)(F)F)c1 | true | CCCC1CCCC(C(C)C(CCC)CC(C)(C)C)C1 | c1ccncc1 | 291.273 | 67.445 | 1.5102 | 4 | 2 |
COC[C@H]1CCCCN(Cc2csc(CN)n2)C1=O | 722,340,136 | MVXRDUREOKXBRM-SNVBAGLBSA-N | 283.397 | 1.377 | 0 | 10 | CDAE | null | COC[C@H]1CCCCN(Cc2csc(CN)n2)C1=O | true | CCCC1CCCCC(CC2CCC(CC)C2)C1C | O=C1CCCCCN1Cc1cscn1 | 283.397 | 74.6394 | 1.3769 | 5 | 1 |
CN(C)C(=O)c1ccc(N)cc1NC[C@](C)(O)C(F)F | 698,685,956 | XSLPLPQOEFHKIE-ZDUSSCGKSA-N | 287.31 | 1.399 | 0 | 10 | CDAE | null | CN(C)C(=O)c1ccc(N)cc1NC[C@](C)(O)C(F)F | true | CC1CCC(C(C)C(C)C)C(CCC(C)(C)C(C)C)C1 | c1ccccc1 | 287.31 | 73.9894 | 1.3986 | 4 | 3 |
CCn1nc(C)c(N)c1N1CC[C@H]2CCN(C)C[C@@H]2C1 | 2,148,890,440 | SAWDGYRVAWYEMQ-CHWSQXEVSA-N | 277.416 | 1.572 | 0 | 10 | CDAE | null | CCn1nc(C)c(N)c1N1CC[C@H]2CCN(C)C[C@@H]2C1 | true | CCC1CC(C)C(C)C1C1CCC2CCC(C)CC2C1 | c1cc(N2CCC3CCNCC3C2)[nH]n1 | 277.416 | 82.9744 | 1.57162 | 5 | 1 |
CCC1=NO[C@H](CN(C)CCCn2ccnc2)C1 | 2,026,877,295 | JTQLUOWURQOBAG-ZDUSSCGKSA-N | 250.346 | 1.76 | 0 | 10 | CDAE | null | CCC1=NO[C@H](CN(C)CCCn2ccnc2)C1 | true | CCC1CCC(CC(C)CCCC2CCCC2)C1 | C1=NOC(CNCCCn2ccnc2)C1 | 250.346 | 71.557 | 1.7599 | 5 | 0 |
CP(C)(=O)COc1cnc(CNC2CC2)cn1 | 2,025,383,337 | HKCZVRZPPYOUKR-UHFFFAOYSA-N | 255.258 | 1.688 | 0 | 10 | CDAE | null | CP(C)(=O)COc1cnc(CNC2CC2)cn1 | true | CC(C)(C)CCC1CCC(CCC2CC2)CC1 | c1cnc(CNC2CC2)cn1 | 255.258 | 66.8432 | 1.6876 | 5 | 1 |
CCSC1CCN(C[C@]23CCO[C@@H]2CNC3)CC1 | 2,264,309,253 | SKXOBXSOPVLIRD-ZIAGYGMSSA-N | 270.442 | 1.582 | 0 | 10 | CDAE | null | CCSC1CCN(C[C@]23CCO[C@@H]2CNC3)CC1 | true | CCCC1CCC(CC23CCCC2CCC3)CC1 | C1CCN(CC23CCOC2CNC3)CC1 | 270.442 | 77.2537 | 1.5824 | 4 | 1 |
CCCN[C@H](C[C@@H]1CCO[C@@H]1C)[C@@H](O)c1cnn(C)n1 | 2,177,646,528 | FNWUFAKQNWFSAF-GFQSEFKGSA-N | 282.388 | 1.032 | 0 | 10 | CDAE | null | CCCN[C@H](C[C@@H]1CCO[C@@H]1C)[C@@H](O)c1cnn(C)n1 | true | CCCCC(CC1CCCC1C)C(C)C1CCC(C)C1 | c1n[nH]nc1CCCC1CCOC1 | 282.388 | 76.1825 | 1.0318 | 6 | 2 |
CN=c1[nH]c(C)c(C)c(=NC[C@@H](C)n2ccnc2C)[nH]1 | 2,186,050,499 | KAWYTMVZBNPLHY-SECBINFHSA-N | 274.372 | 1.157 | 0 | 10 | CDAE | null | CN=c1[nH]c(C)c(C)c(=NC[C@@H](C)n2ccnc2C)[nH]1 | true | CCC1CC(C)C(C)C(CCC(C)C2CCCC2C)C1 | N=c1[nH]ccc(=NCCn2ccnc2)[nH]1 | 274.372 | 78.2094 | 1.15696 | 4 | 2 |
Cc1cnc([C@H](C)NS(=O)(=O)CC2(F)CC2)s1 | 914,228,200 | NQTXPKUTHLWLFC-QMMMGPOBSA-N | 278.374 | 1.934 | 0 | 10 | CDAE | null | Cc1cnc([C@H](C)NS(=O)(=O)CC2(F)CC2)s1 | true | CC1CCC(C(C)CC(C)(C)CC2(C)CC2)C1 | O=S(=O)(CC1CC1)NCc1nccs1 | 278.374 | 65.2615 | 1.93402 | 4 | 1 |
COCCN(C[C@H](C)O)C(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F | 2,288,059,967 | IYBFYXATLNHSFK-IRCOFANPSA-N | 291.338 | 1.524 | 0 | 10 | CDAE | null | COCCN(C[C@H](C)O)C(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F | true | CCCCC(CC(C)C)C(C)C1CCC2C(C1)C2(C)C | C1CCC2CC2C1 | 291.338 | 69.4048 | 1.5236 | 3 | 1 |
C[C@]1(C(=O)O)CC[C@H]1C(=O)N=S1(=O)CCCCC1 | 2,086,072,095 | LRHRLKRTGITZAR-CABZTGNLSA-N | 273.354 | 1.666 | 0 | 10 | CDAE | null | C[C@]1(C(=O)O)CC[C@H]1C(=O)N=S1(=O)CCCCC1 | true | CC(CC1(C)CCCCC1)C1CCC1(C)C(C)C | O=C(N=S1(=O)CCCCC1)C1CCC1 | 273.354 | 67.6292 | 1.6658 | 3 | 1 |
COc1cc(OC)n(-c2csc([C@@H](C)N)n2)n1 | 1,944,891,671 | QTHNWLHGZKFMIG-ZCFIWIBFSA-N | 254.315 | 1.366 | 0 | 10 | CDAE | null | COc1cc(OC)n(-c2csc([C@@H](C)N)n2)n1 | true | CCC1CC(CC)C(C2CCC(C(C)C)C2)C1 | c1cnn(-c2cscn2)c1 | 254.315 | 64.9424 | 1.3657 | 7 | 1 |
COC(=O)[C@H]1CCN(C(=O)NCCC[C@H]2CCOC2)C1 | 459,067,265 | HPQHQOCOJGBNES-RYUDHWBXSA-N | 284.356 | 1.008 | 0 | 10 | CDAE | null | COC(=O)[C@H]1CCN(C(=O)NCCC[C@H]2CCOC2)C1 | true | CCC(C)C1CCC(C(C)CCCCC2CCCC2)C1 | O=C(NCCCC1CCOC1)N1CCCC1 | 284.356 | 73.2547 | 1.0076 | 4 | 1 |
O=C(Nc1ccnc(Br)c1)c1cn[nH]c1 | 306,184,170 | COXLHJXCOLKDTQ-UHFFFAOYSA-N | 267.086 | 1.82 | 0 | 10 | CDAE | null | O=C(Nc1ccnc(Br)c1)c1cn[nH]c1 | true | CC1CCCC(CC(C)C2CCCC2)C1 | O=C(Nc1ccncc1)c1cn[nH]c1 | 267.086 | 58.4779 | 1.8195 | 3 | 2 |
CCC[C@]1(N[C@](C)(C(=O)O)[C@H]2C[C@@H]2C)CCNC1=O | 2,350,653,467 | ULGCBOFLENTUCO-NUZBWSBOSA-N | 268.357 | 1.134 | 0 | 10 | CDAE | null | CCC[C@]1(N[C@](C)(C(=O)O)[C@H]2C[C@@H]2C)CCNC1=O | true | CCCC1(CC(C)(C(C)C)C2CC2C)CCCC1C | O=C1NCCC1NCC1CC1 | 268.357 | 71.7132 | 1.1341 | 3 | 3 |
CCN[C@](C)(CN1C[C@@H]2[C@@H](CCC2(F)F)C1)C(=O)OC | 2,190,049,698 | GCFMMUBBDIHTHG-DMDPSCGWSA-N | 290.354 | 1.505 | 0 | 10 | CDAE | null | CCN[C@](C)(CN1C[C@@H]2CCC(F)(F)[C@@H]2C1)C(=O)OC | false | CCCC(C)(CC1CC2CCC(C)(C)C2C1)C(C)CC | C1CC2CNCC2C1 | 290.354 | 71.6987 | 1.5047 | 4 | 1 |
Cc1cccc(C)c1C(=O)NC[C@@H](C)CNCCO | 1,495,746,395 | MRLOOMGEPGPRRO-NSHDSACASA-N | 264.369 | 1.251 | 0 | 10 | CDAE | null | Cc1cccc(C)c1C(=O)NC[C@@H](C)CNCCO | true | CCCCCC(C)CCC(C)C1C(C)CCCC1C | c1ccccc1 | 264.369 | 77.3687 | 1.25124 | 3 | 3 |
CCN(CCCNC(C)=O)C(=O)[C@@H](C)c1ccco1 | 1,703,673,548 | BCMBNPOARLEHDT-NSHDSACASA-N | 266.341 | 1.758 | 0 | 10 | CDAE | null | CCN(CCCNC(C)=O)C(=O)[C@@H](C)c1ccco1 | true | CCC(CCCCC(C)C)C(C)C(C)C1CCCC1 | c1ccoc1 | 266.341 | 72.6777 | 1.7578 | 3 | 1 |
CN(Cc1ccno1)C[C@@H](C(=O)O)C(F)(F)F | 2,023,738,709 | DNLZOTMRXWTZER-ZETCQYMHSA-N | 252.192 | 1.37 | 0 | 10 | CDAE | null | CN(Cc1ccno1)C[C@@H](C(=O)O)C(F)(F)F | true | CC(CC1CCCC1)CC(C(C)C)C(C)(C)C | c1cnoc1 | 252.192 | 50.0178 | 1.3695 | 4 | 1 |
COC(=O)CCCSc1ncnc2c1ncn2C | 610,677,856 | OREJQQBBDXMJRA-UHFFFAOYSA-N | 266.326 | 1.409 | 0 | 10 | CDAE | null | COC(=O)CCCSc1ncnc2c1ncn2C | true | CCC(C)CCCCC1CCCC2C(C)CCC12 | c1ncc2nc[nH]c2n1 | 266.326 | 68.278 | 1.4086 | 7 | 0 |
CN(c1cccnc1)c1nc(NN)ncc1C1CC1 | 2,225,209,991 | FQVHMPLNASXTEN-UHFFFAOYSA-N | 256.313 | 1.803 | 0 | 10 | CDAE | null | CN(c1cccnc1)c1nc(NN)ncc1C1CC1 | true | CCC1CCC(C2CC2)C(C(C)C2CCCCC2)C1 | c1cncc(Nc2ncncc2C2CC2)c1 | 256.313 | 74.1171 | 1.8025 | 6 | 2 |
CC[C@@]1(F)CCN(C(=O)[C@H](C(=N)NO)C(C)C)C1 | 1,925,555,288 | YZHUTGDOBRCZIT-JOYOIKCWSA-N | 259.325 | 1.565 | 0 | 10 | CDAE | null | CC[C@@]1(F)CCN(C(=O)[C@H](C(=N)NO)C(C)C)C1 | true | CCC(C)C(C(C)C)C(C)C1CCC(C)(CC)C1 | C1CCNC1 | 259.325 | 66.3039 | 1.56527 | 3 | 3 |
CC(C)[C@@H](N)CCNc1ccc(F)cc1C(N)=O | 693,054,443 | DUTVMFBYEYEKNO-NSHDSACASA-N | 253.321 | 1.71 | 0 | 10 | CDAE | null | CC(C)[C@@H](N)CCNc1ccc(F)cc1C(N)=O | true | CC1CCC(CCCC(C)C(C)C)C(C(C)C)C1 | c1ccccc1 | 253.321 | 70.838 | 1.7099 | 3 | 3 |
Cc1cc2c([nH]c(=N)n2[C@@H]2CN(C)C[C@H]2C)c(C)n1 | 1,921,396,266 | XPKUQFYQVSFKSY-PRHODGIISA-N | 259.357 | 1.583 | 0 | 10 | CDAE | null | Cc1cc2c([nH]c(=N)n2[C@@H]2CN(C)C[C@H]2C)c(C)n1 | true | CC1CC(C)C(C2C(C)CC3C(C)CC(C)CC32)C1 | N=c1[nH]c2cnccc2n1C1CCNC1 | 259.357 | 75.1104 | 1.58331 | 4 | 2 |
CN(C[C@@H]1CC[C@@H]2COC[C@H]2O1)C[C@@H](O)P(C)(C)=O | 2,351,675,440 | KTHRSFRBEPTTQG-XQHKEYJVSA-N | 291.328 | 1.053 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC[C@@H]2COC[C@H]2O1)C[C@@H](O)P(C)(C)=O | true | CC(CC1CCC2CCCC2C1)CC(C)C(C)(C)C | C1COC2COCC2C1 | 291.328 | 75.1623 | 1.0533 | 5 | 1 |
C[C@H]1CN(c2nccnc2C(F)(F)F)C[C@@H]1CCN | 2,133,210,320 | HEOOWTRVPKAKLH-IUCAKERBSA-N | 274.29 | 1.917 | 0 | 10 | CDAE | null | C[C@H]1CN(c2nccnc2C(F)(F)F)C[C@@H]1CCN | true | CCCC1CC(C2CCCCC2C(C)(C)C)CC1C | c1cnc(N2CCCC2)cn1 | 274.29 | 65.5724 | 1.9165 | 4 | 1 |
C[C@@](CC(F)F)(NC(=O)c1ccc(F)c(O)c1)C(=O)O | 2,175,090,731 | YZRDIBWKCHHVLD-LBPRGKRZSA-N | 291.225 | 1.76 | 0 | 10 | CDAE | null | C[C@@](CC(F)F)(NC(=O)c1ccc(F)c(O)c1)C(=O)O | true | CC(C)CC(C)(CC(C)C1CCC(C)C(C)C1)C(C)C | c1ccccc1 | 291.225 | 62.1928 | 1.7596 | 3 | 3 |
CC1(C)CO[C@@H](CN[C@H](CO)Cc2ccccc2)C1 | 708,371,284 | VUDUKHQIYHUVEM-LSDHHAIUSA-N | 263.381 | 1.995 | 0 | 10 | CDAE | null | CC1(C)CO[C@@H](CN[C@H](CO)Cc2ccccc2)C1 | true | CCC(CCC1CCC(C)(C)C1)CC1CCCCC1 | c1ccc(CCNCC2CCCO2)cc1 | 263.381 | 77.1605 | 1.9947 | 3 | 2 |
CCN(CCC[C@H](C)N)CCO[C@@H](C)CN(C)C | 2,083,651,267 | AOLMRRDQMDYQMR-KBPBESRZSA-N | 259.438 | 1.402 | 0 | 10 | CDAE | null | CCN(CCC[C@H](C)N)CCO[C@@H](C)CN(C)C | true | CCC(CCCC(C)C)CCCC(C)CC(C)C | 259.438 | 78.9654 | 1.4024 | 4 | 1 | |
Cn1nnc([C@@H](O)CC[C@@H]2CCOC2)c1C(F)F | 2,028,071,340 | MFGNTMKDUGEUQB-SFYZADRCSA-N | 261.272 | 1.603 | 0 | 10 | CDAE | null | Cn1nnc([C@@H](O)CC[C@@H]2CCOC2)c1C(F)F | true | CC(C)C1C(C)CCC1C(C)CCC1CCCC1 | c1[nH]nnc1CCCC1CCOC1 | 261.272 | 59.0798 | 1.6028 | 5 | 1 |
C[C@@H]1COCC[C@@H]1C(=O)N1CC[C@@](O)(C(C)(C)C)C1 | 1,965,361,149 | UKJOAKSJAHCSBQ-XUJVJEKNSA-N | 269.385 | 1.669 | 0 | 10 | CDAE | null | C[C@@H]1COCC[C@@H]1C(=O)N1CC[C@@](O)(C(C)(C)C)C1 | true | CC1CCCCC1C(C)C1CCC(C)(C(C)(C)C)C1 | O=C(C1CCOCC1)N1CCCC1 | 269.385 | 73.6918 | 1.6685 | 3 | 1 |
N=C(NO)[C@@H]1CN(Cc2ccncc2C(F)F)CCO1 | 2,166,973,625 | UHLXDZBUIFXMIJ-JTQLQIEISA-N | 286.282 | 1.176 | 0 | 10 | CDAE | null | N=C(NO)[C@@H]1CN(Cc2ccncc2C(F)F)CCO1 | true | CCC(C)C1CCCC(CC2CCCCC2C(C)C)C1 | c1cc(CN2CCOCC2)ccn1 | 286.282 | 66.8599 | 1.17607 | 5 | 3 |
CC[C@H]1[C@@H](O)CCN1C(=O)Cc1ccc(C(=O)O)cc1 | 2,288,891,876 | BFOGVNCJWTYHKZ-STQMWFEESA-N | 277.32 | 1.299 | 0 | 10 | CDAE | null | CC[C@H]1[C@@H](O)CCN1C(=O)Cc1ccc(C(=O)O)cc1 | true | CCC1C(C)CCC1C(C)CC1CCC(C(C)C)CC1 | O=C(Cc1ccccc1)N1CCCC1 | 277.32 | 73.5211 | 1.2991 | 3 | 2 |
NC1C[C@@H]2CC[C@H](C1)C2(O)C(=O)C[C@H]1C[C@H]1CF | 2,257,988,655 | QCUPRCLSJOYRPT-CMZAVSSMSA-N | 255.333 | 1.43 | 0 | 10 | CDAE | null | NC1C[C@H]2CC[C@@H](C1)C2(O)C(=O)C[C@H]1C[C@H]1CF | false | CCC1CC1CC(C)C1(C)C2CCC1CC(C)C2 | O=C(CC1CC1)C1C2CCCC1CC2 | 255.333 | 65.5692 | 1.4296 | 3 | 2 |
CCN1CC[C@@](OCCC(=O)O)(c2ccnn2CC)C1 | 2,290,744,758 | HNYFWOIZZCOGHK-AWEZNQCLSA-N | 281.356 | 1.315 | 0 | 10 | CDAE | null | CCN1CC[C@@](OCCC(=O)O)(c2ccnn2CC)C1 | true | CCC1CCC(CCCC(C)C)(C2CCCC2CC)C1 | c1cc(C2CCNC2)[nH]n1 | 281.356 | 74.5148 | 1.3152 | 5 | 1 |
CCCN[C@@H](c1nccc2occc12)[C@@H](CN)OC | 2,352,331,305 | LQCKEFIWWWVJNE-TZMCWYRMSA-N | 263.341 | 1.842 | 0 | 10 | CDAE | null | CCCN[C@@H](c1nccc2occc12)[C@@H](CN)OC | true | CCCCC(C(CC)CC)C1CCCC2CCCC21 | c1cc2occc2cn1 | 263.341 | 74.8951 | 1.8422 | 5 | 2 |
CCON[C@H]1CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 | 1,934,250,689 | ZHFIOZJLHPPGLK-RISCZKNCSA-N | 286.372 | 1.696 | 0 | 10 | CDAE | null | CCON[C@H]1CN(C(=O)OC(C)(C)C)[C@@]2(CCOC2)C1 | true | CCCCC1CC(C(C)CC(C)(C)C)C2(CCCC2)C1 | C1CNC2(C1)CCOC2 | 286.372 | 74.2737 | 1.696 | 5 | 1 |
O=C(NC[C@@]12CCCC[C@H]1C2)c1nc[nH]c1C(=O)O | 693,540,343 | DZZFUEOSRBSSNO-SDBXPKJASA-N | 263.297 | 1.418 | 0 | 10 | CDAE | null | O=C(NC[C@@]12CCCC[C@H]1C2)c1nc[nH]c1C(=O)O | true | CC(C)C1CCCC1C(C)CCC12CCCCC1C2 | O=C(NCC12CCCCC1C2)c1c[nH]cn1 | 263.297 | 66.8882 | 1.418 | 3 | 3 |
C[C@@H]1C[C@](C(=O)O)(N2C[C@H]3OCC[C@@H]3C2)CCS1 | 2,324,581,785 | DFBBKHJRWSLVAP-PRULPYPASA-N | 271.382 | 1.446 | 0 | 10 | CDAE | null | C[C@@H]1C[C@](C(=O)O)(N2C[C@H]3CCO[C@@H]3C2)CCS1 | false | CC1CCCC(C(C)C)(C2CC3CCCC3C2)C1 | C1CC2CN(C3CCSCC3)CC2O1 | 271.382 | 70.9408 | 1.446 | 4 | 1 |
CN[C@H](c1cnn2c1OCCC2)[C@]1(O)CCC2(CC2)C1 | 2,280,600,943 | WWERAFWBVTVLSM-DOMZBBRYSA-N | 277.368 | 1.621 | 0 | 10 | CDAE | null | CN[C@H](c1cnn2c1OCCC2)[C@]1(O)CCC2(CC2)C1 | true | CCC(C1CCC2CCCCC21)C1(C)CCC2(CC2)C1 | c1nn2c(c1CC1CCC3(CC3)C1)OCCC2 | 277.368 | 74.6075 | 1.6213 | 5 | 2 |
C[C@@H]1CC[C@@H](CNC(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)O1 | 1,963,112,476 | LHBJIYJGFALJTR-WYUUTHIRSA-N | 284.356 | 1.497 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@@H](CNC(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)O1 | true | CC1CCC(CCC(C)CC2CCC(C(C)C)CC2)C1 | O=C(NCC1CCCO1)NC1CCCCC1 | 284.356 | 73.4852 | 1.4965 | 3 | 3 |
C[C@@H]1C[C@H](N[C@@H]2CN(C3CC3)C[C@@H]2O)CCS1 | 1,950,796,740 | FWSOBUNTZGBZSG-WFFHOREQSA-N | 256.415 | 1.068 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](N[C@@H]2CN(C3CC3)C[C@@H]2O)CCS1 | true | CC1CCCC(CC2CC(C3CC3)CC2C)C1 | C1CC(NC2CCN(C3CC3)C2)CCS1 | 256.415 | 72.4675 | 1.0676 | 4 | 2 |
CCN[C@H](COc1cncc(Cl)c1)c1ncnn1C | 2,096,949,441 | BHYCBKNIHNZURC-LLVKDONJSA-N | 281.747 | 1.593 | 0 | 10 | CDAE | null | CCN[C@H](COc1cncc(Cl)c1)c1ncnn1C | true | CCCC(CCC1CCCC(C)C1)C1CCCC1C | c1cncc(OCCc2ncn[nH]2)c1 | 281.747 | 72.1627 | 1.5931 | 6 | 1 |
CO[C@H]1CC(F)(F)CC[C@@H]1N(C)CCN(C)C(C)=O | 1,884,695,170 | IBBLZUMUDPKWPO-RYUDHWBXSA-N | 278.343 | 1.599 | 0 | 10 | CDAE | null | CO[C@H]1CC(F)(F)CC[C@@H]1N(C)CCN(C)C(C)=O | true | CCC1CC(C)(C)CCC1C(C)CCC(C)C(C)C | C1CCCCC1 | 278.343 | 69.324 | 1.5993 | 3 | 0 |
C[C@@H]1CN(C(=O)C[C@@H](CCN)C(F)(F)F)CC[C@@H]1CO | 2,165,347,433 | VCUMBFIGTYEDHB-GMTAPVOTSA-N | 296.333 | 1.381 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)C[C@@H](CCN)C(F)(F)F)CC[C@@H]1CO | true | CCCC(CC(C)C1CCC(CC)C(C)C1)C(C)(C)C | C1CCNCC1 | 296.333 | 68.7702 | 1.3807 | 3 | 2 |
CN[C@]1(CO)CCC[C@@H]1CCN1CC[C@H](N2CCCC2)C1 | 93,598,553 | YASZLSSINMHHLP-IKGGRYGDSA-N | 295.471 | 1.297 | 0 | 10 | CDAE | null | CN[C@]1(CO)CCC[C@@H]1CCN1CC[C@H](N2CCCC2)C1 | true | CCC1(CC)CCCC1CCC1CCC(C2CCCC2)C1 | C1CCC(CCN2CCC(N3CCCC3)C2)C1 | 295.471 | 86.4865 | 1.2972 | 4 | 2 |
CCn1c(O)nnc1NC(=O)[C@H](C)OCC(C)C | 2,085,451,321 | WCTJOSWTOJWTJK-QMMMGPOBSA-N | 256.306 | 1.003 | 0 | 10 | CDAE | null | CCn1c(O)nnc1NC(=O)[C@H](C)OCC(C)C | true | CCC1C(C)CCC1CC(C)C(C)CCC(C)C | c1nnc[nH]1 | 256.306 | 66.2425 | 1.0032 | 6 | 2 |
NC[C@]1(OC[C@@H]2CC23CCCC3)CCCS(=O)(=O)C1 | 2,342,509,681 | BSPYYKNYNFYOJF-GXTWGEPZSA-N | 287.425 | 1.489 | 0 | 10 | CDAE | null | NC[C@]1(OC[C@@H]2CC23CCCC3)CCCS(=O)(=O)C1 | true | CCC1(CCC2CC23CCCC3)CCCC(C)(C)C1 | O=S1(=O)CCCC(OCC2CC23CCCC3)C1 | 287.425 | 74.6332 | 1.4894 | 4 | 1 |
CNCc1ccc(C(=O)OC2CC3(COC3)C2)o1 | 2,061,749,391 | YCCUOEOTORFHMW-UHFFFAOYSA-N | 251.282 | 1.335 | 0 | 10 | CDAE | null | CNCc1ccc(C(=O)OC2CC3(COC3)C2)o1 | true | CCCC1CCC(C(C)CC2CC3(CCC3)C2)C1 | O=C(OC1CC2(COC2)C1)c1ccco1 | 251.282 | 63.1612 | 1.3348 | 5 | 1 |
C1C[C@@H]2C[C@H](NC3CC4(CCOC4)C3)CC[C@H]2N1 | 2,036,534,976 | QCAWVKDUFXRULY-MHVQSMCWSA-N | 250.386 | 1.676 | 0 | 10 | CDAE | null | C1C[C@@H]2C[C@H](NC3CC4(CCOC4)C3)CC[C@H]2N1 | true | C1CC2CCC(CC3CC4(CCCC4)C3)CC2C1 | C1CC2CC(NC3CC4(CCOC4)C3)CCC2N1 | 250.386 | 71.5634 | 1.6757 | 3 | 2 |
CCn1nncc1CN(C)[C@@H]1CCCCC(F)(F)[C@H]1N | 2,156,477,119 | BBKYLIRXIHRFHZ-NEPJUHHUSA-N | 287.358 | 1.635 | 0 | 10 | CDAE | null | CCn1nncc1CN(C)[C@@H]1CCCCC(F)(F)[C@H]1N | true | CCC1CCCC1CC(C)C1CCCCC(C)(C)C1C | c1nn[nH]c1CNC1CCCCCC1 | 287.358 | 72.3414 | 1.635 | 5 | 1 |
COCc1c([C@H](O)c2cnc(C)cc2OC)cnn1C | 1,927,264,044 | OYGPGJWSJTZXLK-AWEZNQCLSA-N | 277.324 | 1.36 | 0 | 10 | CDAE | null | COCc1c([C@H](O)c2cnc(C)cc2OC)cnn1C | true | CCCC1C(C)CCC1C(C)C1CCC(C)CC1CC | c1cncc(Cc2cn[nH]c2)c1 | 277.324 | 73.5088 | 1.36022 | 6 | 1 |
CCO[C@@H]1COCC[C@@H]1N1CCC[C@H](C)[C@H]1C(=O)O | 2,136,358,332 | UDIFXSBBQXHWOU-RVMXOQNASA-N | 271.357 | 1.366 | 0 | 10 | CDAE | null | CCO[C@@H]1COCC[C@@H]1N1CCC[C@H](C)[C@H]1C(=O)O | true | CCCC1CCCCC1C1CCCC(C)C1C(C)C | C1CCN(C2CCOCC2)CC1 | 271.357 | 71.1658 | 1.3655 | 4 | 1 |
CC(C)[C@@H]1C[C@H](N(C)[C@H](CN)[C@@H]2C[C@@]23CCOC3)CO1 | 2,156,796,060 | VMOYDFQTWKGWTR-ARKGTOAJSA-N | 282.428 | 1.486 | 0 | 10 | CDAE | null | CC(C)[C@@H]1C[C@H](N(C)[C@H](CN)[C@@H]2C[C@@]23CCOC3)CO1 | true | CCC(C(C)C1CCC(C(C)C)C1)C1CC12CCCC2 | C1CC(NCC2CC23CCOC3)CO1 | 282.428 | 79.5644 | 1.4856 | 4 | 1 |
Cc1ccc(NS(=O)(=O)N2CCC(N)CC2)cc1 | 2,042,127,785 | SEJMNBLKTMKLTR-UHFFFAOYSA-N | 269.37 | 1.075 | 0 | 10 | CDAE | null | Cc1ccc(NS(=O)(=O)N2CCC(N)CC2)cc1 | true | CC1CCC(CC(C)(C)C2CCC(C)CC2)CC1 | O=S(=O)(Nc1ccccc1)N1CCCCC1 | 269.37 | 72.5039 | 1.07482 | 3 | 2 |
COC(OC)C(=O)N(C)C[C@@H]1C[C@@]1(C)C(F)F | 2,008,227,360 | RBBHPFDPEGPTHY-WRWORJQWSA-N | 251.273 | 1.355 | 0 | 10 | CDAE | null | COC(OC)C(=O)N(C)C[C@@H]1C[C@@]1(C)C(F)F | true | CCC(CC)C(C)C(C)CC1CC1(C)C(C)C | C1CC1 | 251.273 | 57.661 | 1.355 | 3 | 0 |
O=C(O)[C@@]1(SC2CCOCC2)CCN2CCC[C@H]1C2 | 2,351,836,326 | HLXGARMDNFHLGL-SMDDNHRTSA-N | 285.409 | 1.838 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(SC2CCOCC2)CCN2CCC[C@H]1C2 | true | CC(C)C1(CC2CCCCC2)CCC2CCCC1C2 | C1CC2CN(C1)CCC2SC1CCOCC1 | 285.409 | 75.5798 | 1.8377 | 4 | 1 |
CN1CC[C@](N[C@@H]2CC[C@]3(C)C[C@H]23)(C(=O)O)C1(C)C | 2,350,338,694 | HDCDWXPNBNCHIM-FKGLVLAHSA-N | 266.385 | 1.702 | 0 | 10 | CDAE | null | CN1CC[C@](N[C@@H]2CC[C@]3(C)C[C@H]23)(C(=O)O)C1(C)C | true | CC1CCC(CC2CCC3(C)CC23)(C(C)C)C1(C)C | C1CC(NC2CCC3CC32)CN1 | 266.385 | 74.0645 | 1.7021 | 3 | 2 |
CNc1cc(=N[C@H]2CCN(C(C)C)C2)[nH]c(C(C)C)n1 | 389,862,378 | FWSDDZXNEBLBIE-LBPRGKRZSA-N | 277.416 | 1.958 | 0 | 10 | CDAE | null | CNc1cc(=N[C@H]2CCN(C(C)C)C2)[nH]c(C(C)C)n1 | true | CCC1CC(CC2CCC(C(C)C)C2)CC(C(C)C)C1 | c1cc(=NC2CCNC2)[nH]cn1 | 277.416 | 82.9004 | 1.9582 | 4 | 2 |
CC(C)[C@@H]1CN(S(=O)(=O)CC(C)(C)CO)CCCO1 | 2,274,297,082 | UYDSRWUKZAQKFN-LBPRGKRZSA-N | 293.429 | 1.082 | 0 | 10 | CDAE | null | CC(C)[C@@H]1CN(S(=O)(=O)CC(C)(C)CO)CCCO1 | true | CCC(C)(C)CC(C)(C)C1CCCCC(C(C)C)C1 | C1CNCCOC1 | 293.429 | 75.4216 | 1.0816 | 4 | 1 |
Cn1cc([C@@H](NC(=O)C[C@@H]2C[C@H]3C[C@H]3C2)C(=O)O)cn1 | 2,155,864,174 | UMUXMKAGOPPBFZ-BSTOTGJRSA-N | 277.324 | 1.098 | 0 | 10 | CDAE | null | Cn1cc([C@@H](NC(=O)C[C@H]2C[C@@H]3C[C@@H]3C2)C(=O)O)cn1 | false | CC1CCC(C(CC(C)CC2CC3CC3C2)C(C)C)C1 | O=C(CC1CC2CC2C1)NCc1cn[nH]c1 | 277.324 | 70.6655 | 1.0982 | 4 | 2 |
CO[C@H](C)c1nc(=NC23CC(C)(C2)O[C@@H]3C)s[nH]1 | 2,038,984,624 | OUQPSDXUEKEWFM-JWWSKVQJSA-N | 269.37 | 1.789 | 0 | 10 | CDAE | null | CO[C@H](C)c1nc(=NC23CC(C)(C2)O[C@@H]3C)s[nH]1 | true | CCC(C)C1CCC(CC23CC(C)(CC2C)C3)C1 | c1nc(=NC23COC(C2)C3)s[nH]1 | 269.37 | 68.3687 | 1.7893 | 5 | 1 |
CCn1cnnc1[C@@H](NN)[C@]12CCC[C@H]1CSC2 | 2,312,438,999 | SITLMJQDICLMLE-UMNHJUIQSA-N | 267.402 | 1.336 | 0 | 10 | CDAE | null | CCn1cnnc1[C@@H](NN)[C@]12CCC[C@H]1CSC2 | true | CCC1CCCC1C(CC)C12CCCC1CCC2 | c1nnc(CC23CCCC2CSC3)[nH]1 | 267.402 | 72.8591 | 1.3357 | 6 | 2 |
CCN=c1ccnc(COCC[C@@H](C)COC)[nH]1 | 2,067,236,941 | YYYOGTCPAXFCOP-LLVKDONJSA-N | 253.346 | 1.52 | 0 | 10 | CDAE | null | CCN=c1ccnc(COCC[C@@H](C)COC)[nH]1 | true | CCCC(C)CCCCC1CCCC(CCC)C1 | N=c1ccnc[nH]1 | 253.346 | 70.0047 | 1.5195 | 4 | 1 |
CC[C@H](C)C(=O)NCC1CN(CCC[C@H]2CCOC2)C1 | 1,419,008,655 | KQSUVGHPVBTVJQ-KBPBESRZSA-N | 282.428 | 1.897 | 0 | 10 | CDAE | null | CC[C@H](C)C(=O)NCC1CN(CCC[C@H]2CCOC2)C1 | true | CCC(C)C(C)CCC1CC(CCCC2CCCC2)C1 | C(CC1CCOC1)CN1CCC1 | 282.428 | 80.5547 | 1.8972 | 3 | 1 |
CN[C@H](c1ncnc(C)c1C)[C@H](OC)[C@@H]1CCCO1 | 2,141,597,088 | RASMXHXBWCLNPO-IACUBPJLSA-N | 265.357 | 1.548 | 0 | 10 | CDAE | null | CN[C@H](c1ncnc(C)c1C)[C@H](OC)[C@@H]1CCCO1 | true | CCC(C1CCCC1)C(CC)C1CCCC(C)C1C | c1cc(CCC2CCCO2)ncn1 | 265.357 | 73.0777 | 1.54794 | 5 | 1 |
COc1cccc(C(=O)NCCc2c[nH]nc2O)c1F | 2,240,437,202 | AQTMYHJLJZIRGD-UHFFFAOYSA-N | 279.271 | 1.236 | 0 | 10 | CDAE | null | COc1cccc(C(=O)NCCc2c[nH]nc2O)c1F | true | CCC1CCCC(C(C)CCCC2CCCC2C)C1C | O=C(NCCc1cn[nH]c1)c1ccccc1 | 279.271 | 69.2417 | 1.2355 | 4 | 3 |
CN[C@H](CC(=O)NCc1csc(COC)n1)C(F)F | 1,971,380,291 | KDAMZEHHURFXSW-MRVPVSSYSA-N | 293.339 | 1.149 | 0 | 10 | CDAE | null | CN[C@H](CC(=O)NCc1csc(COC)n1)C(F)F | true | CCCC1CCC(CCC(C)CC(CC)C(C)C)C1 | c1cscn1 | 293.339 | 68.1424 | 1.1489 | 5 | 2 |
O=C(Cc1cccc(Cl)c1)N1CCC[C@](O)(C(=O)O)C1 | 386,552,765 | MHPVJHSVJGVGCC-CQSZACIVSA-N | 297.738 | 1.321 | 0 | 10 | CDAE | null | O=C(Cc1cccc(Cl)c1)N1CCC[C@](O)(C(=O)O)C1 | true | CC1CCCC(CC(C)C2CCCC(C)(C(C)C)C2)C1 | O=C(Cc1ccccc1)N1CCCCC1 | 297.738 | 73.5556 | 1.3206 | 3 | 2 |
CCNc1ncnc(N[C@@H]2CCC[C@@H](N)CC2)c1OC | 2,190,039,490 | GQXRLOJGFVSBPS-GHMZBOCLSA-N | 279.388 | 1.989 | 0 | 10 | CDAE | null | CCNc1ncnc(N[C@@H]2CCC[C@@H](N)CC2)c1OC | true | CCCC1CCCC(CC2CCCC(C)CC2)C1CC | c1cc(NC2CCCCCC2)ncn1 | 279.388 | 81.2188 | 1.9889 | 6 | 3 |
CC[C@]1(C)N[C@H](C)N(CC[C@@H](C)OC(F)F)C1=O | 2,261,326,806 | UGTPMCSCWNYSBZ-PTRXPTGYSA-N | 264.316 | 1.951 | 0 | 10 | CDAE | null | CC[C@]1(C)N[C@H](C)N(CC[C@@H](C)OC(F)F)C1=O | true | CCC1(C)CC(C)C(CCC(C)CC(C)C)C1C | O=C1CNCN1 | 264.316 | 64.1747 | 1.9507 | 3 | 1 |
Cc1ccc(C)c(C(=O)NC[C@@H](CO)NC/C=C\Cl)c1 | 1,369,379,137 | PWSBMXVOICDXPH-RJNRQISESA-N | 296.798 | 1.736 | 0 | 10 | CDAE | null | Cc1ccc(C)c(C(=O)NC[C@@H](CO)NC/C=C\Cl)c1 | true | CCC(CCCCC)CCC(C)C1CC(C)CCC1C | c1ccccc1 | 296.798 | 82.1187 | 1.73624 | 3 | 3 |
CO[C@H](c1nn2c(C(C)(C)C)nnc2s1)C1CNC1 | 2,115,736,634 | JAJRYROJEPQWNG-QMMMGPOBSA-N | 281.385 | 1.39 | 0 | 10 | CDAE | null | CO[C@H](c1nn2c(C(C)(C)C)nnc2s1)C1CNC1 | true | CCC(C1CCC1)C1CC2CCC(C(C)(C)C)C2C1 | c1nnc2sc(CC3CNC3)nn12 | 281.385 | 73.4687 | 1.3902 | 7 | 1 |
C[C@@H]([C@@H]1CCCCO1)N(C)CC(=O)N1CCCC1=O | 1,883,489,928 | PHNVTTIARJWKCG-RYUDHWBXSA-N | 268.357 | 1.025 | 0 | 10 | CDAE | null | C[C@@H]([C@@H]1CCCCO1)N(C)CC(=O)N1CCCC1=O | true | CC(CC(C)C1CCCC1C)C(C)C1CCCCC1 | O=C1CCCN1C(=O)CNCC1CCCCO1 | 268.357 | 71.637 | 1.0248 | 4 | 0 |
CN(c1cc(C(N)=S)cnn1)[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31 | 2,197,963,104 | ZCTCLTGBYNZFMH-GMEDAVPMSA-N | 288.42 | 1.982 | 0 | 10 | CDAE | null | CN(c1cc(C(N)=S)cnn1)[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31 | true | CC(C)C1CCCC(C(C)C2C3CCC4C(C3)CC42)C1 | c1cnnc(NC2C3CCC4C(C3)CC42)c1 | 288.42 | 82.5384 | 1.9816 | 4 | 1 |
N[C@@H]1CCC[C@@H]1CC(=O)Nc1cnc(Cl)nc1 | 2,006,343,269 | REPZOMKIWZUJRI-VXNVDRBHSA-N | 254.721 | 1.586 | 0 | 10 | CDAE | null | N[C@@H]1CCC[C@@H]1CC(=O)Nc1cnc(Cl)nc1 | true | CC1CCC(CC(C)CC2CCCC2C)CC1 | O=C(CC1CCCC1)Nc1cncnc1 | 254.721 | 65.6051 | 1.586 | 4 | 2 |
CSc1nccc([C@H](N)[C@]2(O)CCOCC[C@H]2C)n1 | 2,109,050,543 | KWBQXWSYSIEVQN-CDMKHQONSA-N | 283.397 | 1.376 | 0 | 10 | CDAE | null | CSc1nccc([C@H](N)[C@]2(O)CCOCC[C@H]2C)n1 | true | CCC1CCCC(C(C)C2(C)CCCCCC2C)C1 | c1cc(CC2CCCOCC2)ncn1 | 283.397 | 74.9082 | 1.3759 | 6 | 2 |
CCCN1CCN(C(=O)NC[C@H](C(=O)O)C(C)C)CC1 | 87,483,411 | MNYQFGDWKGNKGW-LBPRGKRZSA-N | 285.388 | 1.08 | 0 | 10 | CDAE | null | CCCN1CCN(C(=O)NC[C@H](C(=O)O)C(C)C)CC1 | true | CCCC1CCC(C(C)CCC(C(C)C)C(C)C)CC1 | C1CNCCN1 | 285.388 | 77.6665 | 1.0804 | 3 | 2 |
CCN1CCCN(Cc2ccsc2CCO)CC1 | 2,086,928,769 | HOVOBLTUQYVRRM-UHFFFAOYSA-N | 268.426 | 1.811 | 0 | 10 | CDAE | null | CCN1CCCN(Cc2ccsc2CCO)CC1 | true | CCCC1CCCC1CC1CCCC(CC)CC1 | c1cc(CN2CCCNCC2)cs1 | 268.426 | 77.1168 | 1.8105 | 4 | 1 |
C[C@@H]1CCCN(C2CN([C@@H]([C@@H](C)N)C(F)(F)F)C2)C1 | 2,131,840,056 | AFBUBNUGHFKNOQ-FOGDFJRCSA-N | 279.35 | 1.681 | 0 | 10 | CDAE | null | C[C@@H]1CCCN(C2CN([C@@H]([C@@H](C)N)C(F)(F)F)C2)C1 | true | CC1CCCC(C2CC(C(C(C)C)C(C)(C)C)C2)C1 | C1CCN(C2CNC2)CC1 | 279.35 | 68.8244 | 1.6806 | 3 | 1 |
COC[C@]1(CNC(=O)[C@H]2C[C@@H]2C2CCC2)CCCCN1 | 2,199,906,078 | UOYFOQIYIANXLW-IJEWVQPXSA-N | 280.412 | 1.698 | 0 | 10 | CDAE | null | COC[C@]1(CNC(=O)[C@H]2C[C@@H]2C2CCC2)CCCCN1 | true | CCCC1(CCC(C)C2CC2C2CCC2)CCCCC1 | O=C(NCC1CCCCN1)C1CC1C1CCC1 | 280.412 | 78.4084 | 1.6975 | 3 | 2 |
CCO[C@H]1CCCN(C[C@@](N)(C(=O)O)C2(C)CC2)C1 | 1,879,619,497 | DMAHPLJMRNIPTP-SMDDNHRTSA-N | 270.373 | 1.07 | 0 | 10 | CDAE | null | CCO[C@H]1CCCN(C[C@@](N)(C(=O)O)C2(C)CC2)C1 | true | CCCC1CCCC(CC(C)(C(C)C)C2(C)CC2)C1 | C1CCN(CCC2CC2)CC1 | 270.373 | 72.9832 | 1.0695 | 4 | 2 |
CNCc1cnc(N2CC(OC(C)C)C2)nc1C | 2,040,865,759 | AXJJOQNMQQSZPM-UHFFFAOYSA-N | 250.346 | 1.118 | 0 | 10 | CDAE | null | CNCc1cnc(N2CC(OC(C)C)C2)nc1C | true | CCCC1CCC(C2CC(CC(C)C)C2)CC1C | c1cnc(N2CCC2)nc1 | 250.346 | 71.7547 | 1.11802 | 5 | 1 |
C[C@@H]1CNC[C@@H]1CCNC(=O)c1cc(C(F)(F)F)on1 | 2,192,921,207 | ZXPGPPFJRCUVPA-SFYZADRCSA-N | 291.273 | 1.669 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@@H]1CCNC(=O)c1cc(C(F)(F)F)on1 | true | CC1CCCC1CCCC(C)C1CCC(C(C)(C)C)C1 | O=C(NCCC1CCNC1)c1ccon1 | 291.273 | 63.9789 | 1.6688 | 4 | 2 |
CSc1nc(Cl)cc(=NCc2[nH]cnc2C)[nH]1 | 380,131,501 | CMBJQDFRFHTQON-UHFFFAOYSA-N | 269.761 | 1.917 | 0 | 10 | CDAE | null | CSc1nc(Cl)cc(=NCc2[nH]cnc2C)[nH]1 | true | CCC1CC(C)CC(CCC2CCCC2C)C1 | c1cc(=NCc2cnc[nH]2)[nH]cn1 | 269.761 | 67.9704 | 1.91742 | 4 | 2 |
Cc1cc(C(=O)[C@@]2(O)[C@@H](CN)CCC23CCC3)sn1 | 1,924,874,712 | IUOJBOCZRIDVKN-YGRLFVJLSA-N | 280.393 | 1.904 | 0 | 10 | CDAE | null | Cc1cc(C(=O)[C@@]2(O)[C@@H](CN)CCC23CCC3)sn1 | true | CCC1CCC2(CCC2)C1(C)C(C)C1CCC(C)C1 | O=C(c1ccns1)C1CCCC12CCC2 | 280.393 | 74.1937 | 1.90432 | 5 | 2 |
CC(C)c1ccoc1C(=O)NC[C@@]1(OCCO)CCOC1 | 617,706,652 | VMTTTXLEDAIDEL-HNNXBMFYSA-N | 297.351 | 1.301 | 0 | 10 | CDAE | null | CC(C)c1ccoc1C(=O)NC[C@@]1(OCCO)CCOC1 | true | CCCCC1(CCC(C)C2CCCC2C(C)C)CCCC1 | O=C(NCC1CCOC1)c1ccco1 | 297.351 | 76.335 | 1.3008 | 5 | 2 |
COc1ccc(NN)nc1NCCCc1ccccn1 | 2,176,181,319 | BUUJONFCFBMITC-UHFFFAOYSA-N | 273.34 | 1.816 | 0 | 10 | CDAE | null | COc1ccc(NN)nc1NCCCc1ccccn1 | true | CCC1CCC(CC)C(CCCCC2CCCCC2)C1 | c1ccc(CCCNc2ccccn2)nc1 | 273.34 | 79.6468 | 1.8155 | 6 | 3 |
Cc1cnn(CCOC(=O)CCc2cccc(N)c2)c1 | 312,429,484 | ZZNXAVGWMOXGEZ-UHFFFAOYSA-N | 273.336 | 1.95 | 0 | 10 | CDAE | null | Cc1cnn(CCOC(=O)CCc2cccc(N)c2)c1 | true | CC(CCCC1CCC(C)C1)CCC1CCCC(C)C1 | O=C(CCc1ccccc1)OCCn1cccn1 | 273.336 | 77.0984 | 1.94972 | 5 | 1 |
CC(C)[S@](=O)N=[S@@](C)(=O)C[C@@H](N)C(C)(C)C | 1,976,731,491 | MGSRRQZZIVHUAS-NMDNHMNCSA-N | 268.448 | 1.53 | 0 | 10 | CDAE | null | CC(C)[S@](=O)N=[S@@](C)(=O)C[C@@H](N)C(C)(C)C | true | CC(C)C(C)CC(C)(C)CC(C)C(C)(C)C | 268.448 | 72.0702 | 1.5297 | 3 | 1 |
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