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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COC1(C(=O)NC[C@H](C)CCC(=O)O)CCCCC1 | 692,721,533 | OYEYWQABRPJTFZ-LLVKDONJSA-N | 271.357 | 1.953 | 0 | 10 | CDAE | null | COC1(C(=O)NC[C@H](C)CCC(=O)O)CCCCC1 | true | CCC1(C(C)CCC(C)CCC(C)C)CCCCC1 | C1CCCCC1 | 271.357 | 71.8685 | 1.9528 | 3 | 2 |
CCC1(CC)CC[C@@H](N)[C@H](N2CCC(C(N)=O)CC2)C1 | 2,175,933,381 | DVKFUXHAZNMKHI-ZIAGYGMSSA-N | 281.444 | 1.87 | 0 | 10 | CDAE | null | CCC1(CC)CC[C@@H](N)[C@H](N2CCC(C(N)=O)CC2)C1 | true | CCC1(CC)CCC(C)C(C2CCC(C(C)C)CC2)C1 | C1CCC(N2CCCCC2)CC1 | 281.444 | 82.1208 | 1.8699 | 3 | 2 |
Cn1cnc(Br)c1-c1nc(CN)co1 | 1,887,450,218 | VDALEMWQKWOBCI-UHFFFAOYSA-N | 257.091 | 1.296 | 0 | 10 | CDAE | null | Cn1cnc(Br)c1-c1nc(CN)co1 | true | CCC1CCC(C2C(C)CCC2C)C1 | c1coc(-c2cnc[nH]2)n1 | 257.091 | 54.2964 | 1.2963 | 5 | 1 |
CN(Cc1nc2ccc(N)cc2o1)[C@H]1CCC(=O)NC1 | 2,183,452,895 | ZRPAYSBHOJPVBH-JTQLQIEISA-N | 274.324 | 1.12 | 0 | 10 | CDAE | null | CN(Cc1nc2ccc(N)cc2o1)[C@H]1CCC(=O)NC1 | true | CC1CCC(C(C)CC2CC3CCC(C)CC3C2)CC1 | O=C1CCC(NCc2nc3ccccc3o2)CN1 | 274.324 | 75.9201 | 1.1204 | 5 | 2 |
COC[C@@H]1C[C@@H]1CN(C)C(=O)[C@H]1CC(F)(F)[C@H]1C(=O)O | 2,189,944,270 | AYPPUECDZZEXBT-XFWSIPNHSA-N | 291.294 | 1.083 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CN(C)C(=O)[C@H]1CC(F)(F)[C@H]1C(=O)O | true | CCCC1CC1CC(C)C(C)C1CC(C)(C)C1C(C)C | O=C(NCC1CC1)C1CCC1 | 291.294 | 65.2898 | 1.0833 | 3 | 1 |
C[C@@]1([C@@H](O)C(=O)c2ccc(OC(F)F)cc2)CCNC1 | 2,295,968,639 | DTTDYYRAJVIYSG-GXTWGEPZSA-N | 285.29 | 1.831 | 0 | 10 | CDAE | null | C[C@@]1([C@@H](O)C(=O)c2ccc(OC(F)F)cc2)CCNC1 | true | CC(C)CC1CCC(C(C)C(C)C2(C)CCCC2)CC1 | O=C(CC1CCNC1)c1ccccc1 | 285.29 | 69.005 | 1.8312 | 4 | 2 |
COCCO[C@H]1CCCN([C@@H](CN)c2ccncc2)C1 | 2,158,829,055 | YMAOPYDUUQOQHS-GJZGRUSLSA-N | 279.384 | 1.209 | 0 | 10 | CDAE | null | COCCO[C@H]1CCCN([C@@H](CN)c2ccncc2)C1 | true | CCCCCC1CCCC(C(CC)C2CCCCC2)C1 | c1cc(CN2CCCCC2)ccn1 | 279.384 | 78.4554 | 1.2088 | 5 | 1 |
C[C@H]1C[C@H](NCc2ncn3c2CCCC3)CCN1C | 2,228,661,764 | QKEFEWHXACHPLZ-QWHCGFSZSA-N | 262.401 | 1.792 | 0 | 10 | CDAE | null | C[C@H]1C[C@H](NCc2ncn3c2CCCC3)CCN1C | true | CC1CCC(CCC2CCC3CCCCC32)CC1C | c1nc(CNC2CCNCC2)c2n1CCCC2 | 262.401 | 77.1187 | 1.7917 | 4 | 1 |
C[C@@H](NC(=O)[C@@H](N)CSC(C)(C)C)c1ccon1 | 2,223,945,232 | DNNMMMSFPHHGGS-BDAKNGLRSA-N | 271.386 | 1.711 | 0 | 10 | CDAE | null | C[C@@H](NC(=O)[C@@H](N)CSC(C)(C)C)c1ccon1 | true | CC(CCC(C)(C)C)C(C)CC(C)C1CCCC1 | c1cnoc1 | 271.386 | 73.2471 | 1.7108 | 5 | 2 |
CN(C[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)C1C[C@@H]2CNC[C@H]2C1 | 2,102,599,151 | OVSZOMINTWRQCE-BJBXXJATSA-N | 262.397 | 1.737 | 0 | 10 | CDAE | null | CN(C[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)C1C[C@@H]2CNC[C@H]2C1 | true | CC(CC1CCC2CC12)C(C)C1CC2CCCC2C1 | O=C(NCC1CCC2CC12)C1CC2CNCC2C1 | 262.397 | 74.5317 | 1.7365 | 2 | 1 |
CON(c1cc(CO)c(C)cn1)C1CCNCC1 | 2,327,258,246 | COSCLFSUZOFJLA-UHFFFAOYSA-N | 251.33 | 1.002 | 0 | 10 | CDAE | null | CON(c1cc(CO)c(C)cn1)C1CCNCC1 | true | CCC1CC(C(CC)C2CCCCC2)CCC1C | c1ccc(NC2CCNCC2)nc1 | 251.33 | 70.2765 | 1.00212 | 5 | 2 |
CCc1cccc([C@@H](O)c2cc(N(C)CC)ncn2)n1 | 2,178,464,325 | DFANDRPCIKSPHL-OAHLLOKOSA-N | 272.352 | 1.972 | 0 | 10 | CDAE | null | CCc1cccc([C@@H](O)c2cc(N(C)CC)ncn2)n1 | true | CCC1CCCC(C(C)C2CCCC(C(C)CC)C2)C1 | c1ccc(Cc2ccncn2)nc1 | 272.352 | 78.6528 | 1.9718 | 5 | 1 |
CC(C)N1[C@@H](C)CN(C(=O)c2ncc[nH]2)C[C@H]1C | 2,077,775,797 | HKOMCHBRNVPQEN-PHIMTYICSA-N | 250.346 | 1.353 | 0 | 10 | CDAE | null | CC(C)N1[C@H](C)CN(C(=O)c2ncc[nH]2)C[C@@H]1C | false | CC(C)C1C(C)CC(C(C)C2CCCC2)CC1C | O=C(c1ncc[nH]1)N1CCNCC1 | 250.346 | 70.3902 | 1.3529 | 3 | 1 |
C[C@H]1[C@H](C(=O)O)[C@H](C)CCN1C(=O)N1CCO[C@@H]2C[C@@H]21 | 2,200,620,826 | HISYNZXMNIFYPL-YBXAARCKSA-N | 282.34 | 1.011 | 0 | 10 | CDAE | null | C[C@@H]1CCN(C(=O)N2CCO[C@@H]3C[C@@H]32)[C@@H](C)[C@@H]1C(=O)O | false | CC(C)C1C(C)CCC(C(C)C2CCCC3CC32)C1C | O=C(N1CCCCC1)N1CCOC2CC21 | 282.34 | 71.3218 | 1.0106 | 3 | 1 |
Cc1nc([C@@H]2COc3ccccc3O2)nc(NN)c1F | 91,499,602 | KWSIWKSWUPSACK-JTQLQIEISA-N | 276.271 | 1.722 | 0 | 10 | CDAE | null | Cc1nc([C@@H]2COc3ccccc3O2)nc(NN)c1F | true | CCC1CC(C2CCC3CCCCC3C2)CC(C)C1C | c1cnc(C2COc3ccccc3O2)nc1 | 276.271 | 69.8431 | 1.72222 | 6 | 2 |
CCCN[C@@H]1CCN(C[C@H]2CCn3nccc3C2)C1=O | 2,165,431,775 | HSJSEJPTRILUFX-GXTWGEPZSA-N | 276.384 | 1.046 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN(C[C@H]2CCn3nccc3C2)C1=O | true | CCCCC1CCC(CC2CCC3CCCC3C2)C1C | O=C1CCCN1CC1CCn2nccc2C1 | 276.384 | 77.3167 | 1.046 | 4 | 1 |
COc1ccc(/C=C/C(=O)NC[C@@H]2CCCC2=O)cc1O | 493,746,590 | ODVQRXJQJCIKGC-WMADIVHISA-N | 289.331 | 1.899 | 0 | 10 | CDAE | null | COc1ccc(/C=C/C(=O)NC[C@@H]2CCCC2=O)cc1O | true | CCC1CCC(CCC(C)CCC2CCCC2C)CC1C | O=C(C=Cc1ccccc1)NCC1CCCC1=O | 289.331 | 79.0505 | 1.8994 | 4 | 2 |
CC[C@@H](CC(=O)O)CC(=O)NC[C@H]1CC=CCO1 | 2,034,270,413 | CAMVMRWYJSGTNY-GHMZBOCLSA-N | 255.314 | 1.339 | 0 | 10 | CDAE | null | CC[C@@H](CC(=O)O)CC(=O)NC[C@H]1CC=CCO1 | true | CCC(CC(C)C)CC(C)CCC1CCCCC1 | C1=CCOCC1 | 255.314 | 67.1575 | 1.3387 | 3 | 2 |
Cc1cc2nc(N)cc(NC[C@H]3CC[C@@H](C)N3C)n2n1 | 2,151,637,102 | NHJFJDPKQSGOSP-GHMZBOCLSA-N | 274.372 | 1.515 | 0 | 10 | CDAE | null | Cc1cc2nc(N)cc(NC[C@H]3CC[C@@H](C)N3C)n2n1 | true | CC1CC(CCC2CCC(C)C2C)C2CC(C)CC2C1 | c1cc(NCC2CCCN2)n2nccc2n1 | 274.372 | 80.8731 | 1.51452 | 6 | 2 |
CCCNC(=O)[C@@H](C)N(C)Cc1ncoc1C1CC1 | 1,883,380,645 | VKWLSSMEYOYNDF-SNVBAGLBSA-N | 265.357 | 1.899 | 0 | 10 | CDAE | null | CCCNC(=O)[C@@H](C)N(C)Cc1ncoc1C1CC1 | true | CCCCC(C)C(C)C(C)CC1CCCC1C1CC1 | c1ncc(C2CC2)o1 | 265.357 | 72.7077 | 1.8985 | 4 | 1 |
CO[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)C1 | 191,041,528 | XAFXQSDHMSAMFF-UWVGGRQHSA-N | 273.329 | 1.672 | 0 | 10 | CDAE | null | CO[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2F)C1 | true | CCC1CCC(CC(C)(C)C2CCCCC2C)C1 | O=S(=O)(NC1CCCC1)c1ccccc1 | 273.329 | 65.1575 | 1.6715 | 3 | 1 |
CC(C)(C)OC(=O)N1CC([C@@H](O)C(=O)C2CCOCC2)C1 | 1,919,150,229 | RXAVBAMPROPSJH-CYBMUJFWSA-N | 299.367 | 1.21 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC([C@@H](O)C(=O)C2CCOCC2)C1 | true | CC(CC(C)(C)C)C1CC(C(C)C(C)C2CCCCC2)C1 | O=C(CC1CNC1)C1CCOCC1 | 299.367 | 75.8538 | 1.2099 | 5 | 1 |
CCNc1ncc(C)cc1CN1CCO[C@@H](CO)C1 | 2,103,548,975 | IKEZLULPQIXQEE-CYBMUJFWSA-N | 265.357 | 1.015 | 0 | 10 | CDAE | null | CCNc1ncc(C)cc1CN1CCO[C@@H](CO)C1 | true | CCCC1CCC(C)CC1CC1CCCC(CC)C1 | c1cncc(CN2CCOCC2)c1 | 265.357 | 75.2405 | 1.01492 | 5 | 2 |
CCCC1(CNC(=O)[C@H]2CNC[C@@H]2OC)CCC1 | 700,658,082 | PJJGMWSXWFRETK-RYUDHWBXSA-N | 254.374 | 1.307 | 0 | 10 | CDAE | null | CCCC1(CNC(=O)[C@H]2CNC[C@@H]2OC)CCC1 | true | CCCC1(CCC(C)C2CCCC2CC)CCC1 | O=C(NCC1CCC1)C1CCNC1 | 254.374 | 71.3584 | 1.3074 | 3 | 2 |
O=C(N[C@H]1CC[C@H]1C(=O)O)N[C@@]12CCCC[C@@H]1CC2 | 2,334,787,026 | JXWGQRIAYSPVSZ-NJBDSQKTSA-N | 266.341 | 1.872 | 0 | 10 | CDAE | null | O=C(N[C@H]1CC[C@H]1C(=O)O)N[C@@]12CCCC[C@@H]1CC2 | true | CC(CC1CCC1C(C)C)CC12CCCCC1CC2 | O=C(NC1CCC1)NC12CCCCC1CC2 | 266.341 | 69.7382 | 1.8716 | 2 | 3 |
C[C@H]1[C@@H](NC(=O)c2ncccc2C(F)(F)F)CCN1C | 928,440,676 | MINKEYHXQXQCAQ-WPRPVWTQSA-N | 287.285 | 1.923 | 0 | 10 | CDAE | null | C[C@H]1[C@@H](NC(=O)c2ncccc2C(F)(F)F)CCN1C | true | CC1CCC(CC(C)C2CCCCC2C(C)(C)C)C1C | O=C(NC1CCNC1)c1ccccn1 | 287.285 | 67.2022 | 1.9228 | 3 | 1 |
CCCN[C@](COCC)(C(N)=O)c1ccccc1 | 45,507,574 | VRSRFOFFVSITFA-AWEZNQCLSA-N | 250.342 | 1.403 | 0 | 10 | CDAE | null | CCCN[C@](COCC)(C(N)=O)c1ccccc1 | true | CCCCC(CCCC)(C(C)C)C1CCCCC1 | c1ccccc1 | 250.342 | 72.1011 | 1.4033 | 3 | 2 |
O=C(NCC1(C(F)(F)F)CC1)[C@@H]1C[C@H]2CCC[C@H]1N2 | 2,277,741,435 | FRPWGNLVPJXXHS-OPRDCNLKSA-N | 276.302 | 1.976 | 0 | 10 | CDAE | null | O=C(NCC1(C(F)(F)F)CC1)[C@@H]1C[C@H]2CCC[C@H]1N2 | true | CC(CCC1(C(C)(C)C)CC1)C1CC2CCCC1C2 | O=C(NCC1CC1)C1CC2CCCC1N2 | 276.302 | 63.4014 | 1.9757 | 2 | 2 |
NCc1ccc(NC(=O)C(F)(F)C(F)(F)F)cn1 | 690,498,285 | ZJONEXCOBIOWNS-UHFFFAOYSA-N | 269.173 | 1.676 | 0 | 10 | CDAE | null | NCc1ccc(NC(=O)C(F)(F)C(F)(F)F)cn1 | true | CCC1CCC(CC(C)C(C)(C)C(C)(C)C)CC1 | c1ccncc1 | 269.173 | 51.7601 | 1.6764 | 3 | 2 |
CO[C@@H](Cn1cc(COCCN)nn1)C1CCCCC1 | 641,184,248 | KUKXXSVZKOVVTA-AWEZNQCLSA-N | 282.388 | 1.349 | 0 | 10 | CDAE | null | CO[C@@H](Cn1cc(COCCN)nn1)C1CCCCC1 | true | CCCCCC1CCC(CC(CC)C2CCCCC2)C1 | c1cn(CCC2CCCCC2)nn1 | 282.388 | 76.1044 | 1.3487 | 6 | 1 |
CCc1cccc(CNC(=O)N2CC[C@@H](CC(N)=O)C2)c1 | 651,394,998 | WCTGDWDGNAAZGK-AWEZNQCLSA-N | 289.379 | 1.656 | 0 | 10 | CDAE | null | CCc1cccc(CNC(=O)N2CC[C@@H](CC(N)=O)C2)c1 | true | CCC1CCCC(CCC(C)C2CCC(CC(C)C)C2)C1 | O=C(NCc1ccccc1)N1CCCC1 | 289.379 | 81.5471 | 1.6559 | 2 | 2 |
CC1(N)CN(C(=O)c2cccnc2C(F)(F)F)C1 | 2,047,096,644 | FDUHLYFIIBASBJ-UHFFFAOYSA-N | 259.231 | 1.274 | 0 | 10 | CDAE | null | CC1(N)CN(C(=O)c2cccnc2C(F)(F)F)C1 | true | CC(C1CC(C)(C)C1)C1CCCCC1C(C)(C)C | O=C(c1cccnc1)N1CCC1 | 259.231 | 57.7349 | 1.2736 | 3 | 1 |
C[C@@H]1CO[C@@H](C(=O)Nc2nccc(Br)n2)C1 | 2,244,767,765 | OGRCMEKMLFGGMF-NKWVEPMBSA-N | 286.129 | 1.603 | 0 | 10 | CDAE | null | C[C@@H]1CO[C@@H](C(=O)Nc2nccc(Br)n2)C1 | true | CC1CCCC(CC(C)C2CCC(C)C2)C1 | O=C(Nc1ncccn1)C1CCCO1 | 286.129 | 61.8827 | 1.6026 | 4 | 1 |
O=C1CCC(c2nc(C[C@H]3COCCO3)no2)CC1 | 1,916,775,132 | WHNGEIBTRDQEPQ-NSHDSACASA-N | 266.297 | 1.254 | 0 | 10 | CDAE | null | O=C1CCC(c2nc(C[C@H]3COCCO3)no2)CC1 | true | CC1CCC(C2CCC(CC3CCCCC3)C2)CC1 | O=C1CCC(c2nc(CC3COCCO3)no2)CC1 | 266.297 | 64.777 | 1.2542 | 6 | 0 |
CCOc1ncc[nH]c1=N[C@H]1CCCNCCC1(F)F | 2,284,572,057 | XEPOUWSLNOJXCF-JTQLQIEISA-N | 286.326 | 1.487 | 0 | 10 | CDAE | null | CCOc1ncc[nH]c1=N[C@H]1CCCNCCC1(F)F | true | CCCC1CCCCC1CC1CCCCCCC1(C)C | c1c[nH]c(=NC2CCCNCCC2)cn1 | 286.326 | 70.7754 | 1.4865 | 4 | 2 |
C[C@@H](C(=O)O)N1CCN(C(=O)Oc2ccccc2)CC1 | 51,640,362 | MHGSNHHGJLBNAR-NSHDSACASA-N | 278.308 | 1.276 | 0 | 10 | CDAE | null | C[C@@H](C(=O)O)N1CCN(C(=O)Oc2ccccc2)CC1 | true | CC(C)C(C)C1CCC(C(C)CC2CCCCC2)CC1 | O=C(Oc1ccccc1)N1CCNCC1 | 278.308 | 72.7098 | 1.2761 | 4 | 1 |
COC[C@@H]1C[C@@H]1CN1C(=O)CN[C@H]1c1cccs1 | 2,069,652,987 | CPBZCZIIFXUPMG-GBIKHYSHSA-N | 266.366 | 1.461 | 0 | 10 | CDAE | null | COC[C@@H]1C[C@@H]1CN1C(=O)CN[C@H]1c1cccs1 | true | CCCC1CC1CC1C(C)CCC1C1CCCC1 | O=C1CNC(c2cccs2)N1CC1CC1 | 266.366 | 70.2487 | 1.461 | 4 | 1 |
C[C@@H]1C[C@H](CC(=O)NCC[C@@H]2CCCC[C@H]2O)CN1 | 2,270,160,971 | WJHINTKBIQLILT-YIYPIFLZSA-N | 268.401 | 1.432 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](CC(=O)NCC[C@@H]2CCCC[C@H]2O)CN1 | true | CC(CCCC1CCCCC1C)CC1CCC(C)C1 | O=C(CC1CCNC1)NCCC1CCCCC1 | 268.401 | 75.7802 | 1.4319 | 3 | 3 |
O=C(O)[C@@]1(NC[C@@H]2C[C@@H]3CC[C@@H]3C2)C[C@H]2CC[C@H]1O2 | 2,349,332,781 | ROTAKUJLDQPFMX-AOWZIMASSA-N | 265.353 | 1.787 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(NC[C@H]2C[C@H]3CC[C@H]3C2)C[C@H]2CC[C@H]1O2 | false | CC(C)C1(CCC2CC3CCC3C2)CC2CCC1C2 | C(NC1CC2CCC1O2)C1CC2CCC2C1 | 265.353 | 69.8195 | 1.7869 | 3 | 2 |
CN[C@@H](C)c1cccnc1N(C)Cc1cncn1C | 2,093,345,639 | LTIBGGUCLBQYRM-NSHDSACASA-N | 259.357 | 1.732 | 0 | 10 | CDAE | null | CN[C@@H](C)c1cccnc1N(C)Cc1cncn1C | true | CCC(C)C1CCCCC1C(C)CC1CCCC1C | c1ccc(NCc2cnc[nH]2)nc1 | 259.357 | 77.0267 | 1.7319 | 5 | 1 |
O[C@@H](Cc1nc2ccccc2s1)[C@@H]1C[C@@H](F)CN1 | 2,034,392,845 | DDIMASLAOXVXGD-MIMYLULJSA-N | 266.341 | 1.9 | 0 | 10 | CDAE | null | O[C@@H](Cc1nc2ccccc2s1)[C@@H]1C[C@@H](F)CN1 | true | CC1CCC(C(C)CC2CC3CCCCC3C2)C1 | c1ccc2sc(CCC3CCCN3)nc2c1 | 266.341 | 70.6345 | 1.8997 | 4 | 2 |
CCN[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CC[C@@H](CC)O1 | 2,081,603,633 | YDSFBMWSIOKLGS-FVCCEPFGSA-N | 254.374 | 1.591 | 0 | 10 | CDAE | null | CCN[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CC[C@@H](CC)O1 | true | CCCC1CCCC1CC(C)C1CCC(CC)C1 | O=C(NC1CCCC1)C1CCCO1 | 254.374 | 71.4324 | 1.5908 | 3 | 2 |
C[C@](O)(C[C@@H]1C[C@@H]1c1ccccc1)CS(C)(=O)=O | 2,079,564,930 | LDCORCXTCKPDJS-MJBXVCDLSA-N | 268.378 | 1.976 | 0 | 10 | CDAE | null | C[C@](O)(C[C@@H]1C[C@@H]1c1ccccc1)CS(C)(=O)=O | true | CC(C)(C)CC(C)(C)CC1CC1C1CCCCC1 | c1ccc(C2CC2)cc1 | 268.378 | 72.2416 | 1.9758 | 3 | 1 |
O=C(O)[C@@]1(SCC2COC2)CCN(C2CC2)C1 | 2,307,054,957 | RQAXGTYLJRKNBC-GFCCVEGCSA-N | 257.355 | 1.058 | 0 | 10 | CDAE | null | O=C(O)[C@@]1(SCC2COC2)CCN(C2CC2)C1 | true | CC(C)C1(CCC2CCC2)CCC(C2CC2)C1 | C1OCC1CSC1CCN(C2CC2)C1 | 257.355 | 66.3458 | 1.0575 | 4 | 1 |
CCN([C@@H]1CCS(=O)(=O)C1)[C@@](CC)(CN)C1CCC1 | 322,344,716 | DCZWTRTZMRRNHC-KGLIPLIRSA-N | 288.457 | 1.403 | 0 | 10 | CDAE | null | CCN([C@@H]1CCS(=O)(=O)C1)[C@@](CC)(CN)C1CCC1 | true | CCC(C1CCC(C)(C)C1)C(CC)(CC)C1CCC1 | O=S1(=O)CCC(NCC2CCC2)C1 | 288.457 | 78.8562 | 1.403 | 4 | 1 |
CC(C)(C)OC(=O)N1CC[C@@](CN)(c2cccnc2)C1 | 212,021,816 | NDPNSTAUGIOGHL-HNNXBMFYSA-N | 277.368 | 1.919 | 0 | 10 | CDAE | null | CC(C)(C)OC(=O)N1CC[C@@](CN)(c2cccnc2)C1 | true | CCC1(C2CCCCC2)CCC(C(C)CC(C)(C)C)C1 | c1cncc(C2CCNC2)c1 | 277.368 | 77.3934 | 1.9189 | 4 | 1 |
CCN[C@@H](c1ncnc2ccsc12)[C@]1(O)CCOC1 | 2,127,374,921 | HOLCJVGBACBIRN-STQMWFEESA-N | 279.365 | 1.493 | 0 | 10 | CDAE | null | CCN[C@@H](c1ncnc2ccsc12)[C@]1(O)CCOC1 | true | CCCC(C1CCCC2CCCC21)C1(C)CCCC1 | c1nc(CC2CCOC2)c2sccc2n1 | 279.365 | 74.2185 | 1.4933 | 6 | 2 |
C[C@H](F)CS(=O)(=O)N1c2ccc(N)cc2C[C@H]1C | 2,057,415,884 | KPHGWLKXSJZVCD-DTWKUNHWSA-N | 272.345 | 1.708 | 0 | 10 | CDAE | null | C[C@H](F)CS(=O)(=O)N1c2ccc(N)cc2C[C@H]1C | true | CC(C)CC(C)(C)C1C(C)CC2CC(C)CCC21 | c1ccc2c(c1)CCN2 | 272.345 | 70.8562 | 1.7076 | 3 | 1 |
Cc1nc(CN2[C@H]3CC[C@H]2CC(C[C@@H](C)O)C3)n[nH]1 | 2,341,252,073 | ZRCHFUWRPQKMBF-ICCXJUOJSA-N | 264.373 | 1.627 | 0 | 10 | CDAE | null | Cc1nc(CN2[C@H]3CC[C@H]2CC(C[C@@H](C)O)C3)n[nH]1 | true | CC(C)CC1CC2CCC(C1)C2CC1CCC(C)C1 | c1nc(CN2C3CCCC2CC3)n[nH]1 | 264.373 | 72.4945 | 1.62702 | 4 | 2 |
CCS(=O)(=O)C[C@H](C)N(C)[C@H]1C[C@H]2CC[C@H]1C[C@H]2N | 2,269,522,706 | VOPRZOABVXSYOH-VJTDZRGJSA-N | 288.457 | 1.257 | 0 | 10 | CDAE | null | CCS(=O)(=O)C[C@H](C)N(C)[C@H]1C[C@H]2CC[C@H]1C[C@H]2N | true | CCC(C)(C)CC(C)C(C)C1CC2CCC1CC2C | C1CC2CCC1CC2 | 288.457 | 78.7642 | 1.2573 | 4 | 1 |
COC(=O)c1cncnc1O[C@@H]1CCC[C@]1(C)CN | 2,271,302,905 | VZDYAULAYXBUMR-ZWNOBZJWSA-N | 265.313 | 1.16 | 0 | 10 | CDAE | null | COC(=O)c1cncnc1O[C@@H]1CCC[C@]1(C)CN | true | CCC(C)C1CCCCC1CC1CCCC1(C)CC | c1cc(OC2CCCC2)ncn1 | 265.313 | 68.7999 | 1.1595 | 6 | 1 |
CCC[C@H](C)CC(=O)[C@H](O)[C@H]1OCCOC1(C)C | 2,076,664,113 | UEFVYTZWZSDVOF-WCFLWFBJSA-N | 258.358 | 1.937 | 0 | 10 | CDAE | null | CCC[C@H](C)CC(=O)[C@H](O)[C@H]1OCCOC1(C)C | true | CCCC(C)CC(C)C(C)C1CCCCC1(C)C | C1COCCO1 | 258.358 | 69.4738 | 1.9367 | 4 | 1 |
COC[C@@H]1CN([C@H]2CCCC3(CC3)[C@@H]2N)C[C@@H]1COC | 2,173,555,270 | KESLPIYMQVHNOC-LJISPDSOSA-N | 282.428 | 1.487 | 0 | 10 | CDAE | null | COC[C@@H]1CN([C@H]2CCCC3(CC3)[C@@H]2N)C[C@@H]1COC | true | CCCC1CC(C2CCCC3(CC3)C2C)CC1CCC | C1CCN(C2CCCC3(CC3)C2)C1 | 282.428 | 79.5864 | 1.4872 | 4 | 1 |
CCC[C@@H](C)CC(=O)N1CCCC[C@@H]1CCNCC(N)=O | 1,268,146,506 | YWDFFEABOIONJA-ZIAGYGMSSA-N | 297.443 | 1.659 | 0 | 10 | CDAE | null | CCC[C@@H](C)CC(=O)N1CCCC[C@@H]1CCNCC(N)=O | true | CCCC(C)CC(C)C1CCCCC1CCCCC(C)C | C1CCNCC1 | 297.443 | 84.7221 | 1.6588 | 3 | 2 |
CC[C@H](C)[C@@H](N)C(=O)N[C@H]([C@@H]1CCOC1)C(F)(F)F | 2,231,059,989 | NVCHWEMSVGIHFP-SGIHWFKDSA-N | 282.306 | 1.443 | 0 | 10 | CDAE | null | CC[C@H](C)[C@@H](N)C(=O)N[C@H]([C@@H]1CCOC1)C(F)(F)F | true | CCC(C)C(C)C(C)CC(C1CCCC1)C(C)(C)C | C1CCOC1 | 282.306 | 64.3421 | 1.4434 | 3 | 2 |
CCN[C@@](C)(CO)CCCOC1CC(n2ccnc2)C1 | 2,183,692,226 | ZUOVJFAXAFIETJ-YMAMQOFZSA-N | 281.4 | 1.744 | 0 | 10 | CDAE | null | CCN[C@@](C)(CO)CCCOC1CC(n2ccnc2)C1 | true | CCCC(C)(CC)CCCCC1CC(C2CCCC2)C1 | c1cn(C2CCC2)cn1 | 281.4 | 78.6395 | 1.7439 | 5 | 2 |
CC[C@H](C)C[S@](=O)C[C@H](NC)C1CCOCC1 | 2,026,578,920 | WGWIAJORJZZHAE-BNLOLNQZSA-N | 261.431 | 1.796 | 0 | 10 | CDAE | null | CC[C@H](C)C[S@](=O)C[C@H](NC)C1CCOCC1 | true | CCC(C)CC(C)CC(CC)C1CCCCC1 | C1CCOCC1 | 261.431 | 73.7221 | 1.7958 | 3 | 1 |
CCC[C@H](C)[C@H](CO)NC(=O)[C@@H](O)C1CCCCC1 | 576,234,708 | PNRBCZYMHWLMFC-UBHSHLNASA-N | 271.401 | 1.841 | 0 | 10 | CDAE | null | CCC[C@H](C)[C@H](CO)NC(=O)[C@@H](O)C1CCCCC1 | true | CCCC(C)C(CC)CC(C)C(C)C1CCCCC1 | C1CCCCC1 | 271.401 | 75.6703 | 1.8409 | 3 | 3 |
O=C(O)[C@@H]1COCCN1[C@H]1CC[C@@]2(CCCOC2)C1 | 2,128,728,267 | UFKBNMHMGSAAMI-OBJOEFQTSA-N | 269.341 | 1.121 | 0 | 10 | CDAE | null | O=C(O)[C@@H]1COCCN1[C@H]1CC[C@@]2(CCCOC2)C1 | true | CC(C)C1CCCCC1C1CCC2(CCCCC2)C1 | C1COCC2(C1)CCC(N1CCOCC1)C2 | 269.341 | 69.0738 | 1.1211 | 4 | 1 |
O=C(O)C=Cc1ccc(N2CCOC[C@H]2C2CC2)nc1 | 2,144,673,193 | RFPWFGLHQASRGH-ZDUSSCGKSA-N | 274.32 | 1.795 | 0 | 10 | CDAE | null | O=C(O)C=Cc1ccc(N2CCOC[C@H]2C2CC2)nc1 | true | CC(C)CCC1CCC(C2CCCCC2C2CC2)CC1 | c1ccc(N2CCOCC2C2CC2)nc1 | 274.32 | 75.5838 | 1.7946 | 4 | 1 |
CS(=O)(=O)[C@@H]1CC[C@H]1Nc1ccc(N)c2nsnc12 | 2,342,660,449 | WXXCYZJVISAZMR-VXNVDRBHSA-N | 298.393 | 1.261 | 0 | 10 | CDAE | null | CS(=O)(=O)[C@@H]1CC[C@H]1Nc1ccc(N)c2nsnc12 | true | CC1CCC(CC2CCC2C(C)(C)C)C2CCCC12 | c1cc(NC2CCC2)c2nsnc2c1 | 298.393 | 77.1039 | 1.261 | 7 | 2 |
COC1(C[S@](=O)CC[C@@H](N)CC(C)C)CCOCC1 | 2,339,978,048 | ROVILUBGMQQRQM-BFUOFWGJSA-N | 291.457 | 1.694 | 0 | 10 | CDAE | null | COC1(C[S@](=O)CC[C@@H](N)CC(C)C)CCOCC1 | true | CCC1(CC(C)CCC(C)CC(C)C)CCCCC1 | C1CCOCC1 | 291.457 | 79.7168 | 1.6942 | 4 | 1 |
C[C@@]1([C@H](NN)c2cncc3ncnn23)CCCC1(F)F | 2,167,952,354 | BWFLEVKQWSMKLY-MNOVXSKESA-N | 282.298 | 1.454 | 0 | 10 | CDAE | null | C[C@@]1([C@H](NN)c2cncc3ncnn23)CCCC1(F)F | true | CCC(C1CCCC2CCCC21)C1(C)CCCC1(C)C | c1nc2cncc(CC3CCCC3)n2n1 | 282.298 | 67.7511 | 1.4542 | 6 | 2 |
CN[C@H](c1cnc(Cl)n1C)[C@](C)(O)c1cncs1 | 2,038,234,916 | DVYXYKUWXGAVKT-MWLCHTKSSA-N | 286.788 | 1.698 | 0 | 10 | CDAE | null | CN[C@H](c1cnc(Cl)n1C)[C@](C)(O)c1cncs1 | true | CCC(C1CCC(C)C1C)C(C)(C)C1CCCC1 | c1ncc(CCc2cncs2)[nH]1 | 286.788 | 71.7035 | 1.6982 | 6 | 2 |
CN(CCC(F)(F)F)C[C@H]1CCOCC[C@@H]1N | 2,008,007,021 | WVZFRKDVYQOYGY-ZJUUUORDSA-N | 254.296 | 1.625 | 0 | 10 | CDAE | null | CN(CCC(F)(F)F)C[C@H]1CCOCC[C@@H]1N | true | CC(CCC(C)(C)C)CC1CCCCCC1C | C1CCCOCC1 | 254.296 | 59.6874 | 1.6245 | 3 | 1 |
COC[C@@]1(CN(C)CCc2ccsc2)CNCCO1 | 2,113,941,166 | BGPHWIMPOKTWHD-AWEZNQCLSA-N | 284.425 | 1.227 | 0 | 10 | CDAE | null | COC[C@@]1(CN(C)CCc2ccsc2)CNCCO1 | true | CCCC1(CC(C)CCC2CCCC2)CCCCC1 | c1cc(CCNCC2CNCCO2)cs1 | 284.425 | 78.9487 | 1.2274 | 5 | 1 |
C[C@@H]1CN(C(=O)C23CCC(CC2)NC3)C[C@@H](C)N1C | 2,122,359,041 | UXBUXDGQVNWMHI-SIUPQYRZSA-N | 265.401 | 1.07 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)C23CCC(CC2)NC3)C[C@@H](C)N1C | true | CC1CC(C(C)C23CCC(CC2)CC3)CC(C)C1C | O=C(N1CCNCC1)C12CCC(CC1)NC2 | 265.401 | 75.9587 | 1.0696 | 3 | 1 |
NC(=O)C[C@@H]1CCCCN1[C@@H]1C[C@H]2CC[C@H]1C[C@H]2N | 2,269,427,931 | SXBXGKCZCXNWOU-MBJXGIAVSA-N | 265.401 | 1.232 | 0 | 10 | CDAE | null | NC(=O)C[C@@H]1CCCCN1[C@@H]1C[C@H]2CC[C@H]1C[C@H]2N | true | CC(C)CC1CCCCC1C1CC2CCC1CC2C | C1CCN(C2CC3CCC2CC3)CC1 | 265.401 | 75.3678 | 1.2322 | 3 | 2 |
CC(C)(C)c1ncc(N)c(N2C[C@@H]3C[C@H]2[C@@H]3CO)n1 | 2,334,602,996 | URRUTTTUYISMLT-NGZCFLSTSA-N | 262.357 | 1.173 | 0 | 10 | CDAE | null | CC(C)(C)c1ncc(N)c(N2C[C@@H]3C[C@H]2[C@@H]3CO)n1 | true | CCC1C2CC(C3CC(C(C)(C)C)CCC3C)C1C2 | c1cc(N2CC3CC2C3)ncn1 | 262.357 | 74.9612 | 1.1733 | 5 | 2 |
CCN(C)[C@@H]1CCCN([C@H](CN)C2[C@H]3CCC[C@H]23)C1 | 2,114,835,082 | JEOKQUBOPDCRHW-CBBWQLFWSA-N | 265.445 | 1.776 | 0 | 10 | CDAE | null | CCN(C)[C@@H]1CCCN([C@H](CN)C2[C@H]3CCC[C@H]23)C1 | true | CCC(C)C1CCCC(C(CC)C2C3CCCC32)C1 | C1CCN(CC2C3CCCC32)CC1 | 265.445 | 80.0624 | 1.7759 | 3 | 1 |
C[C@@H](CN1CCCCC1)NC(=O)C[C@@H]1CC2(CC2)CN1 | 1,964,319,717 | HEIJWBXALYARFS-UONOGXRCSA-N | 279.428 | 1.509 | 0 | 10 | CDAE | null | C[C@@H](CN1CCCCC1)NC(=O)C[C@@H]1CC2(CC2)CN1 | true | CC(CC(C)CC1CCC2(CC2)C1)CC1CCCCC1 | O=C(CC1CC2(CC2)CN1)NCCN1CCCCC1 | 279.428 | 80.5874 | 1.5092 | 3 | 2 |
CC(C)CN[C@]1(C(=O)O)[C@H](CN)CCCC12CCC2 | 2,348,281,745 | SNURHMLQZMPLNE-WFASDCNBSA-N | 268.401 | 1.985 | 0 | 10 | CDAE | null | CC(C)CN[C@]1(C(=O)O)[C@H](CN)CCCC12CCC2 | true | CCC1CCCC2(CCC2)C1(CCC(C)C)C(C)C | C1CCC2(CC1)CCC2 | 268.401 | 75.8869 | 1.9845 | 3 | 3 |
N[C@H]1CC(=O)N(OCc2ccc(Cl)c(F)c2)C1 | 2,217,472,126 | SAXJTYRGNKJFBA-QMMMGPOBSA-N | 258.68 | 1.47 | 0 | 10 | CDAE | null | N[C@H]1CC(=O)N(OCc2ccc(Cl)c(F)c2)C1 | true | CC1CC(C)C(CCC2CCC(C)C(C)C2)C1 | O=C1CCCN1OCc1ccccc1 | 258.68 | 60.5044 | 1.4703 | 3 | 1 |
CN(C[C@H]1CC(C)(C)CO1)C(=O)N1CCCC(=O)C1 | 2,269,966,628 | ZOYHQYZRYRQYFD-GFCCVEGCSA-N | 268.357 | 1.518 | 0 | 10 | CDAE | null | CN(C[C@H]1CC(C)(C)CO1)C(=O)N1CCCC(=O)C1 | true | CC1CCCC(C(C)C(C)CC2CCC(C)(C)C2)C1 | O=C1CCCN(C(=O)NCC2CCCO2)C1 | 268.357 | 71.978 | 1.5182 | 3 | 0 |
O=C1CC[C@H]1CS(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2 | 2,121,691,368 | RJAFGYOCLULAMO-CYDGBPFRSA-N | 283.393 | 1.487 | 0 | 10 | CDAE | null | O=C1CC[C@H]1CS(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2 | true | CC1CCC1CC(C)(C)CCC1CC2CCC1CC2 | O=C1CCC1CS(=O)(=O)NCC1CC2C=CC1CC2 | 283.393 | 72.9815 | 1.4872 | 3 | 1 |
CCCN(CC[C@@H]1C[C@@H](N)CCO1)C[C@H]1CCOC1 | 2,131,361,263 | VJDSPOJGVAPXDV-QLFBSQMISA-N | 270.417 | 1.631 | 0 | 10 | CDAE | null | CCCN(CC[C@@H]1C[C@@H](N)CCO1)C[C@H]1CCOC1 | true | CCCC(CCC1CCCC(C)C1)CC1CCCC1 | C1CCC(CCNCC2CCOC2)OC1 | 270.417 | 77.2234 | 1.6313 | 4 | 1 |
C[C@@H]1OCC[C@@H]1CCNCc1nnc2n1CCCC2 | 2,121,102,123 | YAKDKXBDWLAFMJ-RYUDHWBXSA-N | 264.373 | 1.519 | 0 | 10 | CDAE | null | C[C@@H]1OCC[C@@H]1CCNCc1nnc2n1CCCC2 | true | CC1CCCC1CCCCC1CCC2CCCCC12 | C1CCn2c(nnc2CNCCC2CCOC2)C1 | 264.373 | 72.8047 | 1.5191 | 5 | 1 |
O=C(CN1CCN(C2CC2)C1=O)N1CC2(CCCCC2)C1 | 613,343,082 | NDNWWKYGACWKFA-UHFFFAOYSA-N | 291.395 | 1.679 | 0 | 10 | CDAE | null | O=C(CN1CCN(C2CC2)C1=O)N1CC2(CCCCC2)C1 | true | CC(CC1CCC(C2CC2)C1C)C1CC2(CCCCC2)C1 | O=C(CN1CCN(C2CC2)C1=O)N1CC2(CCCCC2)C1 | 291.395 | 78.795 | 1.6791 | 2 | 0 |
C[C@@H]1COCCN(Cc2csc(N(C)C)n2)C1 | 1,995,731,965 | FMMQKAFRHQVPPS-JTQLQIEISA-N | 255.387 | 1.677 | 0 | 10 | CDAE | null | C[C@@H]1COCCN(Cc2csc(N(C)C)n2)C1 | true | CC1CCCCC(CC2CCC(C(C)C)C2)C1 | c1nc(CN2CCCOCC2)cs1 | 255.387 | 71.701 | 1.6774 | 5 | 0 |
O=C(C[C@@H]1CC(F)(F)CN1)N1CCCc2cnccc21 | 2,200,651,199 | NJUYPPZKFDTZHH-LLVKDONJSA-N | 281.306 | 1.748 | 0 | 10 | CDAE | null | O=C(C[C@@H]1CC(F)(F)CN1)N1CCCc2cnccc21 | true | CC(CC1CCC(C)(C)C1)C1CCCC2CCCCC21 | O=C(CC1CCCN1)N1CCCc2cnccc21 | 281.306 | 70.8827 | 1.7481 | 3 | 1 |
O=C(NCc1ccsc1)N1CCOC[C@@H]1CCO | 758,336,053 | QAAOABXNSBNMTJ-NSHDSACASA-N | 270.354 | 1.041 | 0 | 10 | CDAE | null | O=C(NCc1ccsc1)N1CCOC[C@@H]1CCO | true | CCCC1CCCCC1C(C)CCC1CCCC1 | O=C(NCc1ccsc1)N1CCOCC1 | 270.354 | 69.5705 | 1.0409 | 4 | 2 |
C[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2C(F)(F)F)N1 | 1,911,353,058 | JCGYIEBHYDKULQ-HLTSFMKQSA-N | 250.264 | 1.68 | 0 | 10 | CDAE | null | C[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2C(F)(F)F)N1 | true | CC1CCC(C(C)C2CCCC2C(C)(C)C)C1 | O=C(C1CCCN1)N1CCCC1 | 250.264 | 56.4097 | 1.6802 | 2 | 1 |
COCC1CC(CN)(N(C)CC2CC3(CSC3)C2)C1 | 2,097,730,069 | XWUBTOSJRFFEJG-UHFFFAOYSA-N | 284.469 | 1.815 | 0 | 10 | CDAE | null | COCC1CC(CN)(N(C)CC2CC3(CSC3)C2)C1 | true | CCCC1CC(CC)(C(C)CC2CC3(CCC3)C2)C1 | C1CC(NCC2CC3(CSC3)C2)C1 | 284.469 | 81.4974 | 1.8153 | 4 | 1 |
CC[C@@H](C)[C@H](C)NC(=O)N1CCC(O)(CC(=O)O)CC1 | 2,160,875,479 | QGXLQMNMHAGXMJ-MNOVXSKESA-N | 286.372 | 1.432 | 0 | 10 | CDAE | null | CC[C@@H](C)[C@H](C)NC(=O)N1CCC(O)(CC(=O)O)CC1 | true | CCC(C)C(C)CC(C)C1CCC(C)(CC(C)C)CC1 | C1CCNCC1 | 286.372 | 75.4583 | 1.4322 | 3 | 3 |
COC1CCC(N2CCOC(C)(C)[C@H]2C(=O)O)CC1 | 2,265,018,997 | INUGTRNLVYLZKS-HTAVTVPLSA-N | 271.357 | 1.508 | 0 | 10 | CDAE | null | COC1CCC(N2CCOC(C)(C)[C@H]2C(=O)O)CC1 | true | CCC1CCC(C2CCCC(C)(C)C2C(C)C)CC1 | C1CCC(N2CCOCC2)CC1 | 271.357 | 71.2138 | 1.508 | 4 | 1 |
CC[C@H](C)N1CCN([C@@H]2CC3(CC[C@H]2O)OCCO3)CC1 | 251,851,473 | NAQUDNMZKNCQOB-RRFJBIMHSA-N | 298.427 | 1.059 | 0 | 10 | CDAE | null | CC[C@H](C)N1CCN([C@@H]2CC3(CC[C@H]2O)OCCO3)CC1 | true | CCC(C)C1CCC(C2CC3(CCCC3)CCC2C)CC1 | C1CC(N2CCNCC2)CC2(C1)OCCO2 | 298.427 | 81.1798 | 1.059 | 5 | 1 |
COC[C@](C)(CO)N[C@@H]1CCO[C@]2(CCSC2)C1 | 716,965,620 | WCLJWIRJBPYJIF-FRRDWIJNSA-N | 275.414 | 1.028 | 0 | 10 | CDAE | null | COC[C@](C)(CO)N[C@@H]1CCO[C@]2(CCSC2)C1 | true | CCCC(C)(CC)CC1CCCC2(CCCC2)C1 | C1CCC2(CCSC2)OC1 | 275.414 | 74.1495 | 1.0281 | 5 | 2 |
CCn1nc(CNC(=O)N(C)[C@@H](C)CC(=O)O)cc1C | 2,185,729,891 | XRQTYVKRGJOBCU-VIFPVBQESA-N | 282.344 | 1.216 | 0 | 10 | CDAE | null | CCn1nc(CNC(=O)N(C)[C@@H](C)CC(=O)O)cc1C | true | CCC1CC(CCC(C)C(C)C(C)CC(C)C)CC1C | c1cn[nH]c1 | 282.344 | 74.3515 | 1.21602 | 4 | 2 |
NC[C@]1(C(=O)O[C@H]2[C@H]3[C@H]4[C@H]3C[C@@H]3[C@@H]2[C@@H]43)CC1(F)F | 2,086,991,195 | QSWBGTONVUFMBS-ZBNGZISZSA-N | 255.264 | 1.024 | 0 | 10 | CDAE | null | NC[C@]1(C(=O)O[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]([C@@H]43)[C@@H]52)CC1(F)F | false | CCC1(C(C)CC2C3C4CC5C2C5C43)CC1(C)C | O=C(OC1C2C3CC4C1C4C32)C1CC1 | 255.264 | 56.4884 | 1.024 | 3 | 1 |
C[C@H](CCCCO)NC(=O)c1ccc(C(N)=O)cc1 | 398,637,562 | VYMIAWMVFOEFNR-SNVBAGLBSA-N | 264.325 | 1.066 | 0 | 10 | CDAE | null | C[C@H](CCCCO)NC(=O)c1ccc(C(N)=O)cc1 | true | CCCCCC(C)CC(C)C1CCC(C(C)C)CC1 | c1ccccc1 | 264.325 | 72.8249 | 1.0664 | 3 | 3 |
O=Cc1c(Cl)ncnc1N1CC[C@@H]2[C@@H](CO)[C@@H]2C1 | 2,032,182,379 | RPIVORNDPFAYPC-DJLDLDEBSA-N | 267.716 | 1.007 | 0 | 10 | CDAE | null | O=Cc1c(Cl)ncnc1N1CC[C@@H]2[C@@H](CO)[C@@H]2C1 | true | CCC1C(C)CCCC1C1CCC2C(CC)C2C1 | c1cc(N2CCC3CC3C2)ncn1 | 267.716 | 66.8153 | 1.0071 | 5 | 1 |
CO[C@H](C)c1cccc(NC(=O)C(=O)N[C@@H]2C[C@H]2C)c1 | 76,098,156 | GJFATILPOONNIE-GIPNMCIBSA-N | 276.336 | 1.857 | 0 | 10 | CDAE | null | CO[C@H](C)c1cccc(NC(=O)C(=O)N[C@@H]2C[C@H]2C)c1 | true | CCC(C)C1CCCC(CC(C)C(C)CC2CC2C)C1 | O=C(Nc1ccccc1)C(=O)NC1CC1 | 276.336 | 76.2074 | 1.8571 | 3 | 2 |
COc1ccc([C@H](O)[C@@H]2OCC[C@H]2CN)cc1C | 2,085,626,763 | AXCIMSPFPYMYIM-FPMFFAJLSA-N | 251.326 | 1.401 | 0 | 10 | CDAE | null | COc1ccc([C@H](O)[C@@H]2OCC[C@H]2CN)cc1C | true | CCC1CCC(C(C)C2CCCC2CC)CC1C | c1ccc(CC2CCCO2)cc1 | 251.326 | 69.5922 | 1.40082 | 4 | 2 |
CC(C)(O)[C@@H]1CN([C@@H](CN)c2ccc(F)cc2)CCO1 | 2,174,147,594 | AVKIJCXNBMNYQC-KBPBESRZSA-N | 282.359 | 1.297 | 0 | 10 | CDAE | null | CC(C)(O)[C@@H]1CN([C@@H](CN)c2ccc(F)cc2)CCO1 | true | CCC(C1CCC(C)CC1)C1CCCC(C(C)(C)C)C1 | c1ccc(CN2CCOCC2)cc1 | 282.359 | 75.8062 | 1.2972 | 4 | 2 |
CC1(F)CCC(C(=O)O)(N2CC(C)(C)[C@H]2CO)CC1 | 2,348,770,989 | YKTHNXKYXVXICO-GWMXKSKGSA-N | 273.348 | 1.815 | 0 | 10 | CDAE | null | CC1(F)CCC(C(=O)O)(N2CC(C)(C)[C@H]2CO)CC1 | true | CCC1C(C2(C(C)C)CCC(C)(C)CC2)CC1(C)C | C1CCC(N2CCC2)CC1 | 273.348 | 69.7086 | 1.8147 | 3 | 2 |
O=C(NCCc1cnc(C2CC2)nc1)N1CCCO1 | 564,622,766 | FNTYMWCAYRDNIM-UHFFFAOYSA-N | 262.313 | 1.243 | 0 | 10 | CDAE | null | O=C(NCCc1cnc(C2CC2)nc1)N1CCCO1 | true | CC(CCCC1CCC(C2CC2)CC1)C1CCCC1 | O=C(NCCc1cnc(C2CC2)nc1)N1CCCO1 | 262.313 | 68.3847 | 1.2434 | 4 | 1 |
O=C(O)CN1CCN(C[C@H](O)c2ccc(Cl)cc2)CC1 | 107,278,509 | OZIIYWLZIBNADD-ZDUSSCGKSA-N | 298.77 | 1.076 | 0 | 10 | CDAE | null | O=C(O)CN1CCN(C[C@H](O)c2ccc(Cl)cc2)CC1 | true | CC(C)CC1CCC(CC(C)C2CCC(C)CC2)CC1 | c1ccc(CCN2CCNCC2)cc1 | 298.77 | 76.9276 | 1.0756 | 4 | 2 |
CCC[C@@H]1COC[C@]1(CN)N1CCOC2(CCC2)CC1 | 2,151,769,262 | YZEJYKRDDWZNPW-ZBFHGGJFSA-N | 282.428 | 1.775 | 0 | 10 | CDAE | null | CCC[C@@H]1COC[C@]1(CN)N1CCOC2(CCC2)CC1 | true | CCCC1CCCC1(CC)C1CCCC2(CCC2)CC1 | C1CC2(C1)CCN(C1CCOC1)CCO2 | 282.428 | 79.7264 | 1.7754 | 4 | 1 |
O=C(NC[C@@H]1C[C@H]2[C@@H](C1)C2(F)F)[C@@]12CNC[C@H]1C2 | 693,297,683 | MYFIWPQPDHCAOJ-GPTQDWHKSA-N | 256.296 | 1.003 | 0 | 10 | CDAE | null | O=C(NC[C@H]1C[C@@H]2[C@H](C1)C2(F)F)[C@@]12CNC[C@H]1C2 | false | CC(CCC1CC2C(C1)C2(C)C)C12CCCC1C2 | O=C(NCC1CC2CC2C1)C12CNCC1C2 | 256.296 | 61.0704 | 1.0034 | 2 | 2 |
C[C@H]1CCO[C@H](C)CN1C(=O)[C@@H]1C[C@H](N)CC(C)(C)O1 | 2,194,422,079 | JNDAXSAIPASGJG-RNJOBUHISA-N | 284.4 | 1.297 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)[C@@H]2C[C@H](N)CC(C)(C)O2)[C@@H](C)CCO1 | false | CC1CCCC(C)C(C(C)C2CC(C)CC(C)(C)C2)C1 | O=C(C1CCCCO1)N1CCCOCC1 | 284.4 | 77.3674 | 1.2972 | 4 | 1 |
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