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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC[C@H](C)C[C@@H](N)C(=O)NCc1nc(C)oc1C | 2,042,421,796 | KOOZMCUGJBJSKF-GZMMTYOYSA-N | 253.346 | 1.671 | 0 | 10 | CDAE | null | CC[C@H](C)C[C@@H](N)C(=O)NCc1nc(C)oc1C | true | CCC(C)CC(C)C(C)CCC1CC(C)CC1C | c1cocn1 | 253.346 | 69.8711 | 1.67114 | 4 | 2 |
CC(C)SC[C@@H](N)C(=O)N(C)Cc1nc(C2CC2)no1 | 2,160,398,115 | XEHSMDLNCGGEEJ-SNVBAGLBSA-N | 298.412 | 1.374 | 0 | 10 | CDAE | null | CC(C)SC[C@@H](N)C(=O)N(C)Cc1nc(C2CC2)no1 | true | CC(C)CCC(C)C(C)C(C)CC1CCC(C2CC2)C1 | c1nc(C2CC2)no1 | 298.412 | 78.3164 | 1.3743 | 6 | 1 |
NCC1(NC(=O)C2Cc3ccccc3C2)CCOCC1 | 230,731,624 | NYWREKRTWHLMIR-UHFFFAOYSA-N | 274.364 | 1.026 | 0 | 10 | CDAE | null | NCC1(NC(=O)C2Cc3ccccc3C2)CCOCC1 | true | CCC1(CC(C)C2CC3CCCCC3C2)CCCCC1 | O=C(NC1CCOCC1)C1Cc2ccccc2C1 | 274.364 | 77.3211 | 1.0255 | 3 | 2 |
Cc1nscc1[C@@]1(OCCCN)CCN2CC[C@H]1C2 | 2,276,205,548 | SNSSAIKQJJAWOB-GXTWGEPZSA-N | 281.425 | 1.738 | 0 | 10 | CDAE | null | Cc1nscc1[C@@]1(OCCCN)CCN2CC[C@H]1C2 | true | CCCCCC1(C2CCCC2C)CCC2CCC1C2 | c1nscc1C1CCN2CCC1C2 | 281.425 | 77.3164 | 1.73782 | 5 | 1 |
C[C@H]1C[C@H](NC(=O)C[C@@H]2CNC(C)(C)CO2)C[C@@H](C)O1 | 1,970,025,847 | CNRVUJIFZLSMRL-YVECIDJPSA-N | 284.4 | 1.216 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](NC(=O)C[C@@H]2CNC(C)(C)CO2)C[C@H](C)O1 | false | CC1CC(C)CC(CC(C)CC2CCC(C)(C)CC2)C1 | O=C(CC1CNCCO1)NC1CCOCC1 | 284.4 | 77.6124 | 1.2157 | 4 | 2 |
Cn1nccc1[C@@H](N)C(=O)Cc1ccncc1Cl | 402,818,132 | PESHGNIYDMTVDK-GFCCVEGCSA-N | 264.716 | 1.28 | 0 | 10 | CDAE | null | Cn1nccc1[C@@H](N)C(=O)Cc1ccncc1Cl | true | CC1CCCCC1CC(C)C(C)C1CCCC1C | O=C(Cc1ccncc1)Cc1ccn[nH]1 | 264.716 | 68.0944 | 1.2801 | 5 | 1 |
CCCN[C@@H](C[C@@H]1C[C@H]1C(C)C)[C@H](O)c1ncn(C)n1 | 2,357,821,341 | ZPAJUHXCLYUELW-XUXIUFHCSA-N | 280.416 | 1.899 | 0 | 10 | CDAE | null | CCCN[C@@H](C[C@@H]1C[C@H]1C(C)C)[C@H](O)c1ncn(C)n1 | true | CCCCC(CC1CC1C(C)C)C(C)C1CCC(C)C1 | c1nc(CCCC2CC2)n[nH]1 | 280.416 | 79.0965 | 1.8989 | 5 | 2 |
COc1cccc(CC(=O)N2[C@@H](C(=O)O)CS[C@@H]2C)c1 | 111,408,214 | LIHAJVYVBBOMLA-BXKDBHETSA-N | 295.36 | 1.612 | 0 | 10 | CDAE | null | COc1cccc(CC(=O)N2[C@@H](C(=O)O)CS[C@@H]2C)c1 | true | CCC1CCCC(CC(C)C2C(C)CCC2C(C)C)C1 | O=C(Cc1ccccc1)N1CCSC1 | 295.36 | 76.8878 | 1.6123 | 4 | 1 |
CC1(C)CCCO[C@@H]1CNc1cncc2nnnn12 | 1,923,770,736 | ORMSEPRWKZEIBW-SECBINFHSA-N | 262.317 | 1.136 | 0 | 10 | CDAE | null | CC1(C)CCCO[C@@H]1CNc1cncc2nnnn12 | true | CC1(C)CCCCC1CCC1CCCC2CCCC21 | c1ncc2nnnn2c1NCC1CCCCO1 | 262.317 | 69.8217 | 1.1364 | 7 | 1 |
O=C(c1cnccc1C(F)(F)F)N1C[C@H]2CC[C@H]1CN2 | 717,857,305 | ZDINJIHBFBVBHL-BDAKNGLRSA-N | 285.269 | 1.677 | 0 | 10 | CDAE | null | O=C(c1cnccc1C(F)(F)F)N1C[C@H]2CC[C@H]1CN2 | true | CC(C1CC2CCC1CC2)C1CCCCC1C(C)(C)C | O=C(c1cccnc1)N1CC2CCC1CN2 | 285.269 | 65.0882 | 1.6768 | 3 | 1 |
CCC[C@](O)(CN)C(=O)c1nc(C)cc(C(F)(F)F)n1 | 2,185,783,230 | OQUGLGCORDADDQ-NSHDSACASA-N | 291.273 | 1.476 | 0 | 10 | CDAE | null | CCC[C@](O)(CN)C(=O)c1nc(C)cc(C(F)(F)F)n1 | true | CCCC(C)(CC)C(C)C1CC(C)CC(C(C)(C)C)C1 | c1cncnc1 | 291.273 | 65.0137 | 1.47642 | 5 | 2 |
CCn1cc([C@@H](C)N[C@@H]2CCN(C)C3(CC3)C2)nn1 | 2,111,196,944 | RAYNCYILDVEKQP-VXGBXAGGSA-N | 263.389 | 1.575 | 0 | 10 | CDAE | null | CCn1cc([C@@H](C)N[C@@H]2CCN(C)C3(CC3)C2)nn1 | true | CCC1CCC(C(C)CC2CCC(C)C3(CC3)C2)C1 | c1[nH]nnc1CNC1CCNC2(CC2)C1 | 263.389 | 74.8637 | 1.5754 | 5 | 1 |
O=C(CC[C@@H]1CCNC1)NC[C@@H]1CCC[C@@H]2C[C@@H]12 | 662,665,831 | ORJGPUMOUAYBCT-YIYPIFLZSA-N | 250.386 | 1.929 | 0 | 10 | CDAE | null | O=C(CC[C@@H]1CCNC1)NC[C@@H]1CCC[C@@H]2C[C@H]21 | false | CC(CCC1CCCC1)CCC1CCCC2CC12 | O=C(CCC1CCNC1)NCC1CCCC2CC12 | 250.386 | 72.1584 | 1.9285 | 2 | 2 |
CCN1CC[C@H]2CC[C@@H](C1)N2Cc1nc(C)ns1 | 1,971,514,808 | TXAQYDWTCQVEIF-NEPJUHHUSA-N | 266.414 | 1.905 | 0 | 10 | CDAE | null | CCN1CC[C@H]2CC[C@@H](C1)N2Cc1nc(C)ns1 | true | CCC1CCC2CCC(C1)C2CC1CCC(C)C1 | c1nsc(CN2C3CCNCC2CC3)n1 | 266.414 | 73.73 | 1.90512 | 5 | 0 |
CSc1nccnc1C(=O)NCc1ncccc1C | 1,362,077,725 | ZGPNCYJOYZCPKV-UHFFFAOYSA-N | 274.349 | 1.832 | 0 | 10 | CDAE | null | CSc1nccnc1C(=O)NCc1ncccc1C | true | CCC1CCCCC1C(C)CCC1CCCCC1C | O=C(NCc1ccccn1)c1cnccn1 | 274.349 | 73.9572 | 1.83192 | 5 | 1 |
O=C1C[C@H](COC2CCC(C(=O)O)CC2)CCN1 | 2,046,844,228 | HZHQIFIBKFSTGG-KPPDAEKUSA-N | 255.314 | 1.173 | 0 | 10 | CDAE | null | O=C1C[C@H](COC2CCC(C(=O)O)CC2)CCN1 | true | CC1CCCC(CCC2CCC(C(C)C)CC2)C1 | O=C1CC(COC2CCCCC2)CCN1 | 255.314 | 65.0675 | 1.1726 | 3 | 2 |
Cn1cc(C[C@@](C)(O)[C@@H](N)c2cc(Cl)cnc2N)cn1 | 2,159,826,535 | DRYXLVHZBBXGBM-WCQYABFASA-N | 295.774 | 1.044 | 0 | 10 | CDAE | null | Cn1cc(C[C@@](C)(O)[C@@H](N)c2cc(Cl)cnc2N)cn1 | true | CC1CCC(CC(C)(C)C(C)C2CC(C)CCC2C)C1 | c1cncc(CCCc2cn[nH]c2)c1 | 295.774 | 78.1236 | 1.0442 | 6 | 3 |
O=C(CCNC1CC1)N1CCC(OC2CCC2)CC1 | 691,843,729 | ICXYXHNWBGMWHX-UHFFFAOYSA-N | 266.385 | 1.689 | 0 | 10 | CDAE | null | O=C(CCNC1CC1)N1CCC(OC2CCC2)CC1 | true | CC(CCCC1CC1)C1CCC(CC2CCC2)CC1 | O=C(CCNC1CC1)N1CCC(OC2CCC2)CC1 | 266.385 | 73.9677 | 1.6886 | 3 | 1 |
Cn1nc([C@@H](N)[C@H]2C3C[C@@H]4C2[C@@H]4C3)c(C(F)(F)F)n1 | 2,226,967,943 | LACGXLDFPRUBDQ-XOHSCTPKSA-N | 272.274 | 1.736 | 0 | 10 | CDAE | null | Cn1nc([C@@H](N)[C@H]2C3C[C@@H]4C2[C@@H]4C3)c(C(F)(F)F)n1 | true | CC1CC(C(C)C2C3CC4C(C3)C42)C(C(C)(C)C)C1 | c1n[nH]nc1CC1C2CC3C(C2)C13 | 272.274 | 59.6174 | 1.7357 | 4 | 1 |
O=S(=O)(N[C@]12CCCCC[C@H]1NCC2)C1CCCC1 | 2,097,659,410 | DQEGZWLGDLHBHO-KGLIPLIRSA-N | 286.441 | 1.913 | 0 | 10 | CDAE | null | O=S(=O)(N[C@]12CCCCC[C@H]1NCC2)C1CCCC1 | true | CC(C)(CC12CCCCCC1CCC2)C1CCCC1 | O=S(=O)(NC12CCCCCC1NCC2)C1CCCC1 | 286.441 | 76.5352 | 1.9132 | 3 | 2 |
Cn1cc(N2C(=O)N[C@H](CSC(C)(C)C)C2=O)cn1 | 2,232,048,602 | YGABBQOBEFTQAQ-SECBINFHSA-N | 282.369 | 1.377 | 0 | 10 | CDAE | null | Cn1cc(N2C(=O)N[C@H](CSC(C)(C)C)C2=O)cn1 | true | CC1CCC(C2C(C)CC(CCC(C)(C)C)C2C)C1 | O=C1CNC(=O)N1c1cn[nH]c1 | 282.369 | 75.2247 | 1.3766 | 5 | 1 |
C[C@H](C[C@@H]1CCOC1)C(=O)[C@H]1C[C@@H]2C[C@H](N)[C@@H]2C1 | 2,328,059,296 | WUBNNUABTZZTAL-WZBKEBKWSA-N | 251.37 | 1.992 | 0 | 10 | CDAE | null | C[C@H](C[C@@H]1CCOC1)C(=O)[C@H]1C[C@@H]2C[C@H](N)[C@@H]2C1 | true | CC(CC1CCCC1)C(C)C1CC2CC(C)C2C1 | O=C(CCC1CCOC1)C1CC2CCC2C1 | 251.37 | 70.0104 | 1.9916 | 3 | 1 |
CC(=O)c1ccc(S(=O)(=O)N2CC3(CC[C@H]3O)C2)cc1 | 2,179,695,240 | HICCFBWMGATKSN-CYBMUJFWSA-N | 295.36 | 1.035 | 0 | 10 | CDAE | null | CC(=O)c1ccc(S(=O)(=O)N2CC3(CC[C@H]3O)C2)cc1 | true | CC(C)C1CCC(C(C)(C)C2CC3(CCC3C)C2)CC1 | O=S(=O)(c1ccccc1)N1CC2(CCC2)C1 | 295.36 | 72.8791 | 1.0346 | 4 | 1 |
COCCO[C@@H]1CCN(C[C@H](C)OCC(C)C)C1 | 2,046,839,521 | SFLKTSUTGFFALB-UONOGXRCSA-N | 259.39 | 1.785 | 0 | 10 | CDAE | null | COCCO[C@@H]1CCN(C[C@H](C)OCC(C)C)C1 | true | CCCCCC1CCC(CC(C)CCC(C)C)C1 | C1CCNC1 | 259.39 | 72.925 | 1.7848 | 4 | 0 |
C[C@@H]1CCN(CC23CC(C2)[C@@H](C(F)(F)F)O3)[C@H]1C(=O)O | 2,192,471,080 | YLIQQXYHZNXROY-NQGPJEIFSA-N | 293.285 | 1.891 | 0 | 10 | CDAE | null | C[C@@H]1CCN(CC23CC(C2)[C@@H](C(F)(F)F)O3)[C@H]1C(=O)O | true | CC(C)C1C(C)CCC1CC12CC(C1)C(C(C)(C)C)C2 | C1CCN(CC23CC(CO2)C3)C1 | 293.285 | 63.1608 | 1.8913 | 3 | 1 |
O=S(=O)(C[C@H]1CCCN1)c1ccc(Cl)s1 | 11,967,416 | IDXVKWXMNIODFQ-SSDOTTSWSA-N | 265.787 | 1.927 | 0 | 10 | CDAE | null | O=S(=O)(C[C@H]1CCCN1)c1ccc(Cl)s1 | true | CC1CCC(C(C)(C)CC2CCCC2)C1 | O=S(=O)(CC1CCCN1)c1cccs1 | 265.787 | 62.4065 | 1.9272 | 4 | 1 |
CON(CC1CCOCC1)C(=O)c1cc2c(ccn2C)[nH]1 | 2,062,369,851 | DEEIZVFVTKOKRZ-UHFFFAOYSA-N | 291.351 | 1.937 | 0 | 10 | CDAE | null | CON(CC1CCOCC1)C(=O)c1cc2c(ccn2C)[nH]1 | true | CCC(CC1CCCCC1)C(C)C1CC2CCC(C)C2C1 | O=C(NCC1CCOCC1)c1cc2[nH]ccc2[nH]1 | 291.351 | 78.8582 | 1.9366 | 4 | 1 |
CCc1cc(C(=O)N2CC(OCCCOC)C2)c(C)nn1 | 545,398,610 | VFDPHNGUIISWEA-UHFFFAOYSA-N | 293.367 | 1.225 | 0 | 10 | CDAE | null | CCc1cc(C(=O)N2CC(OCCCOC)C2)c(C)nn1 | true | CCCCCCC1CC(C(C)C2CC(CC)CCC2C)C1 | O=C(c1ccnnc1)N1CCC1 | 293.367 | 78.2835 | 1.22492 | 5 | 0 |
Cc1cc(C)n(C2CN(C(=O)C(C)(C)CCN)C2)n1 | 2,114,964,712 | UVXHRVPAAJJPEM-UHFFFAOYSA-N | 264.373 | 1.258 | 0 | 10 | CDAE | null | Cc1cc(C)n(C2CN(C(=O)C(C)(C)CCN)C2)n1 | true | CCCC(C)(C)C(C)C1CC(C2CC(C)CC2C)C1 | c1cnn(C2CNC2)c1 | 264.373 | 74.7704 | 1.25824 | 4 | 1 |
CC(C)[C@H](CN)S(=O)(=O)[C@@H]1CC(C)(C)OC1(C)C | 2,040,533,109 | JERGWRGXKKXJMO-WDEREUQCSA-N | 277.43 | 1.731 | 0 | 10 | CDAE | null | CC(C)[C@H](CN)S(=O)(=O)[C@@H]1CC(C)(C)OC1(C)C | true | CCC(C(C)C)C(C)(C)C1CC(C)(C)CC1(C)C | C1CCOC1 | 277.43 | 74.2482 | 1.7306 | 4 | 1 |
C[C@@H]1[C@H](N(C)C)CCN1c1nnc(Br)s1 | 306,313,843 | XWOYKWQUNGILOP-RNFRBKRXSA-N | 291.218 | 1.829 | 0 | 10 | CDAE | null | C[C@@H]1[C@H](N(C)C)CCN1c1nnc(Br)s1 | true | CC1CCC(C2CCC(C(C)C)C2C)C1 | c1nnc(N2CCCC2)s1 | 291.218 | 66.509 | 1.8294 | 5 | 0 |
CN[C@H]([C@H]1CCC(F)(F)C1)[C@@](C)(O)c1cnccn1 | 2,107,688,251 | MUHSDOHHKXQOOC-WCQGTBRESA-N | 271.311 | 1.708 | 0 | 10 | CDAE | null | CN[C@H]([C@H]1CCC(F)(F)C1)[C@@](C)(O)c1cnccn1 | true | CCC(C1CCC(C)(C)C1)C(C)(C)C1CCCCC1 | c1cnc(CCC2CCCC2)cn1 | 271.311 | 66.7385 | 1.7075 | 4 | 2 |
CO[C@@H]1CCN([C@H]2COc3cc(O)ccc32)[C@@H](CN)C1 | 252,757,597 | AWDZEYZPIREMDE-QKCSRTOESA-N | 278.352 | 1.264 | 0 | 10 | CDAE | null | CO[C@@H]1CCN([C@H]2COc3cc(O)ccc32)[C@@H](CN)C1 | true | CCC1CCC(C2CCC3CC(C)CCC32)C(CC)C1 | c1ccc2c(c1)OCC2N1CCCCC1 | 278.352 | 75.9222 | 1.2638 | 5 | 2 |
COc1cccc(C[C@H](CN)Cc2ccnn2C)c1 | 2,094,278,129 | HINQCIOIGUMRGN-ZDUSSCGKSA-N | 259.353 | 1.789 | 0 | 10 | CDAE | null | COc1cccc(C[C@H](CN)Cc2ccnn2C)c1 | true | CCC1CCCC(CC(CC)CC2CCCC2C)C1 | c1ccc(CCCc2ccn[nH]2)cc1 | 259.353 | 76.1544 | 1.7888 | 4 | 1 |
CS[C@@H](C)C(=O)N(C)C[C@H](C)NCc1cc(C)ncn1 | 1,485,847,084 | BUYOUPHTJGKBFZ-RYUDHWBXSA-N | 296.44 | 1.473 | 0 | 10 | CDAE | null | CS[C@@H](C)C(=O)N(C)C[C@H](C)NCc1cc(C)ncn1 | true | CCC(C)C(C)C(C)CC(C)CCC1CCCC(C)C1 | c1cncnc1 | 296.44 | 83.6847 | 1.47302 | 5 | 1 |
Cc1c(Cl)nnc(O[C@@H]2CN[C@@H](CN(C)C)C2)c1C | 2,128,233,894 | DIZCTCIBADOKQZ-MNOVXSKESA-N | 284.791 | 1.418 | 0 | 10 | CDAE | null | Cc1c(Cl)nnc(O[C@@H]2CN[C@@H](CN(C)C)C2)c1C | true | CC(C)CC1CCC(CC2CCC(C)C(C)C2C)C1 | c1cnnc(OC2CCNC2)c1 | 284.791 | 75.8937 | 1.41774 | 5 | 1 |
CC(C)CNCCOCCOC[C@H]1N(C)CC1(C)C | 2,335,362,096 | WXUXCFIGSPKQAB-CQSZACIVSA-N | 272.433 | 1.605 | 0 | 10 | CDAE | null | CC(C)CNCCOCCOC[C@H]1N(C)CC1(C)C | true | CC(C)CCCCCCCCCC1C(C)CC1(C)C | C1CNC1 | 272.433 | 79.5447 | 1.6054 | 4 | 1 |
CC[C@H](C)CCC(=O)NC[C@H]1CCN1Cc1ccnn1C | 1,499,088,516 | ZBYZBASFMHZYFH-UONOGXRCSA-N | 292.427 | 1.937 | 0 | 10 | CDAE | null | CC[C@H](C)CCC(=O)NC[C@H]1CCN1Cc1ccnn1C | true | CCC(C)CCC(C)CCC1CCC1CC1CCCC1C | c1cc(CN2CCC2)[nH]n1 | 292.427 | 83.7217 | 1.9369 | 4 | 1 |
NC[C@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@H]2C(F)(F)F)O1 | 2,332,296,880 | JYIYPEBQJXQVHO-JLIMGVALSA-N | 280.29 | 1.197 | 0 | 10 | CDAE | null | NC[C@H]1CCC[C@@H](C(=O)NC[C@@H]2C[C@H]2C(F)(F)F)O1 | true | CCC1CCCC(C(C)CCC2CC2C(C)(C)C)C1 | O=C(NCC1CC1)C1CCCCO1 | 280.29 | 62.2281 | 1.1974 | 3 | 2 |
CCn1nc([C@H](N)CC2COCCOC2)cc1C | 2,067,719,744 | AVHBCJZTTPRRMC-GFCCVEGCSA-N | 253.346 | 1.264 | 0 | 10 | CDAE | null | CCn1nc([C@H](N)CC2COCCOC2)cc1C | true | CCC1CC(C(C)CC2CCCCCC2)CC1C | c1cc(CCC2COCCOC2)n[nH]1 | 253.346 | 69.3114 | 1.26432 | 5 | 1 |
CC(C)C[C@@H]1CN(CC[C@](C)(CO)NC2CC2)CCO1 | 2,152,706,456 | MWIKLWGHDQFWST-HZPDHXFCSA-N | 284.444 | 1.626 | 0 | 10 | CDAE | null | CC(C)C[C@@H]1CN(CC[C@](C)(CO)NC2CC2)CCO1 | true | CCC(C)(CCC1CCCC(CC(C)C)C1)CC1CC1 | C(CNC1CC1)CN1CCOCC1 | 284.444 | 81.9005 | 1.6264 | 4 | 2 |
Cc1cc(C(=O)N2C[C@@H]3C[C@H]3[C@@H]2CO)sc1C | 2,021,735,826 | LNJVKQWLZQIQQR-AXFHLTTASA-N | 251.351 | 1.818 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N2C[C@@H]3C[C@H]3[C@@H]2CO)sc1C | true | CCC1C2CC2CC1C(C)C1CC(C)C(C)C1 | O=C(c1cccs1)N1CC2CC2C1 | 251.351 | 67.3003 | 1.81774 | 3 | 1 |
C[C@@H](N(C)C(=O)CCN1CCSC1=O)C(C)(C)O | 382,821,273 | XSZAQUSXVZLBOQ-SECBINFHSA-N | 274.386 | 1.163 | 0 | 10 | CDAE | null | C[C@@H](N(C)C(=O)CCN1CCSC1=O)C(C)(C)O | true | CC1CCCC1CCC(C)C(C)C(C)C(C)(C)C | O=C1NCCS1 | 274.386 | 72.5738 | 1.1631 | 4 | 1 |
COC[C@@H](CC(C)C)C(=O)[C@@H]1CCCN(C)S1(=O)=O | 1,879,021,027 | VOUJVLRERCHIDS-NEPJUHHUSA-N | 291.413 | 1.288 | 0 | 10 | CDAE | null | COC[C@@H](CC(C)C)C(=O)[C@@H]1CCCN(C)S1(=O)=O | true | CCCC(CC(C)C)C(C)C1CCCC(C)C1(C)C | O=S1(=O)CCCCN1 | 291.413 | 74.3998 | 1.2882 | 4 | 0 |
C[C@H]1C[C@H](CN=S2(=O)CCOCC2)C[C@@H](C)O1 | 1,995,871,346 | MVAULKNDSURRRN-ZSBIGDGJSA-N | 261.387 | 1.688 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H](CN=S2(=O)CCOCC2)C[C@H](C)O1 | false | CC1CC(C)CC(CCC2(C)CCCCC2)C1 | O=S1(=NCC2CCOCC2)CCOCC1 | 261.387 | 68.7234 | 1.6882 | 4 | 0 |
CCO[C@]1(CNC[C@@H]2OC[C@H]3CCC[C@@H]32)CCOC1 | 2,271,487,527 | IHNZYLCMKVAISY-QPSCCSFWSA-N | 269.385 | 1.587 | 0 | 10 | CDAE | null | CCO[C@]1(CNC[C@@H]2OC[C@H]3CCC[C@@H]32)CCOC1 | true | CCCC1(CCCC2CCC3CCCC32)CCCC1 | C1CC2COC(CNCC3CCOC3)C2C1 | 269.385 | 73.2337 | 1.5867 | 4 | 1 |
COC(=O)[C@]1(N)CC[C@@H](N(C)[C@H]2C[C@@H]3C[C@@H]3C2)[C@@H]1C | 2,230,264,783 | JBHKFPDMUCXYPN-IBHARUPASA-N | 266.385 | 1.386 | 0 | 10 | CDAE | null | COC(=O)[C@]1(N)CC[C@@H](N(C)[C@@H]2C[C@H]3C[C@H]3C2)[C@@H]1C | false | CCC(C)C1(C)CCC(C(C)C2CC3CC3C2)C1C | C1CCC(NC2CC3CC3C2)C1 | 266.385 | 73.5024 | 1.3857 | 4 | 1 |
CCCNc1snnc1CN1C[C@H](O)C2(CC2)C1 | 2,032,398,067 | QPKZDERJZRURRN-JTQLQIEISA-N | 268.386 | 1.317 | 0 | 10 | CDAE | null | CCCNc1snnc1CN1C[C@H](O)C2(CC2)C1 | true | CCCCC1CCCC1CC1CC(C)C2(CC2)C1 | c1snnc1CN1CCC2(CC2)C1 | 268.386 | 71.6405 | 1.3167 | 6 | 2 |
COc1cnc([C@@]2(N)C[C@@H]3C[C@H]2C[C@@H]3OC)c(OC)n1 | 2,354,383,746 | IDRJIZXYMVVLKW-RUMNANIHSA-N | 279.34 | 1.093 | 0 | 10 | CDAE | null | COc1cnc([C@@]2(N)C[C@@H]3C[C@H]2C[C@@H]3OC)c(OC)n1 | true | CCC1CCC(C2(C)CC3CC2CC3CC)C(CC)C1 | c1cnc(C2CC3CCC2C3)cn1 | 279.34 | 72.6294 | 1.0927 | 6 | 1 |
C[C@H](CCC(=O)O)CNC(=O)N[C@@H]1CCN(C)[C@H](C)C1 | 252,131,518 | MBEZNPXMUQEEIB-IJLUTSLNSA-N | 285.388 | 1.269 | 0 | 10 | CDAE | null | C[C@H](CCC(=O)O)CNC(=O)N[C@@H]1CCN(C)[C@H](C)C1 | true | CC(C)CCC(C)CCC(C)CC1CCC(C)C(C)C1 | C1CCNCC1 | 285.388 | 77.6822 | 1.2692 | 3 | 3 |
CCC(CC)(CO)NC(=O)Cc1ccc(O)c(OC)c1 | 2,172,359,006 | KZPQLRHPYGPKJQ-UHFFFAOYSA-N | 281.352 | 1.611 | 0 | 10 | CDAE | null | CCC(CC)(CO)NC(=O)Cc1ccc(O)c(OC)c1 | true | CCC1CC(CC(C)CC(CC)(CC)CC)CCC1C | c1ccccc1 | 281.352 | 76.9043 | 1.6106 | 4 | 3 |
Cc1cccnc1CC(=O)N1CC[C@H](C(=O)O)C[C@@H]1C | 225,889,750 | ZKJZUBLHSNENKR-RYUDHWBXSA-N | 276.336 | 1.644 | 0 | 10 | CDAE | null | Cc1cccnc1CC(=O)N1CC[C@H](C(=O)O)C[C@@H]1C | true | CC(C)C1CCC(C(C)CC2CCCCC2C)C(C)C1 | O=C(Cc1ccccn1)N1CCCCC1 | 276.336 | 74.2128 | 1.64422 | 3 | 1 |
CN(C)[C@]1(CN)CCCN(c2ccc(C#N)cc2)C1 | 259,348,253 | OGLJPKMVHRWMIE-HNNXBMFYSA-N | 258.369 | 1.418 | 0 | 10 | CDAE | null | CN(C)[C@]1(CN)CCCN(c2ccc(C#N)cc2)C1 | true | CCC1CCC(C2CCCC(CC)(C(C)C)C2)CC1 | c1ccc(N2CCCCC2)cc1 | 258.369 | 78.0764 | 1.41758 | 4 | 1 |
CN1CCC[C@H](N(C)[C@@](C)(CN)C2(F)CC2)CC1 | 2,072,599,703 | AADKQGXDXOVOHX-STQMWFEESA-N | 257.397 | 1.622 | 0 | 10 | CDAE | null | CN1CCC[C@H](N(C)[C@@](C)(CN)C2(F)CC2)CC1 | true | CCC(C)(C(C)C1CCCC(C)CC1)C1(C)CC1 | C1CNCCC(NCC2CC2)C1 | 257.397 | 73.4314 | 1.622 | 3 | 1 |
Cc1cc(C(=O)N(C)c2ccc(C#N)cc2)nc(=N)[nH]1 | 379,726,247 | ZYKLENRTEMLIMR-UHFFFAOYSA-N | 267.292 | 1.346 | 0 | 10 | CDAE | null | Cc1cc(C(=O)N(C)c2ccc(C#N)cc2)nc(=N)[nH]1 | true | CCC1CCC(C(C)C(C)C2CC(C)CC(C)C2)CC1 | N=c1nc(C(=O)Nc2ccccc2)cc[nH]1 | 267.292 | 73.0699 | 1.34587 | 4 | 2 |
Cc1cc(C(=O)c2cnn(CC3CC3)c2)nc(C)n1 | 2,120,873,003 | LISAGLXIUBPJTM-UHFFFAOYSA-N | 256.309 | 1.931 | 0 | 10 | CDAE | null | Cc1cc(C(=O)c2cnn(CC3CC3)c2)nc(C)n1 | true | CC1CC(C)CC(C(C)C2CCC(CC3CC3)C2)C1 | O=C(c1cnn(CC2CC2)c1)c1ccncn1 | 256.309 | 69.8895 | 1.93094 | 5 | 0 |
Cc1sc(CN)nc1C(=O)N[C@@H]1[C@H](C)C1(F)F | 1,948,224,041 | XTUBPTQAICMZCL-RNHFCUEFSA-N | 261.297 | 1.294 | 0 | 10 | CDAE | null | Cc1sc(CN)nc1C(=O)N[C@@H]1[C@H](C)C1(F)F | true | CCC1CC(C)C(C(C)CC2C(C)C2(C)C)C1 | O=C(NC1CC1)c1cscn1 | 261.297 | 60.1076 | 1.29362 | 4 | 2 |
CN[C@@H]1CC[C@H](F)C[C@@H]1N(C)CC[C@H]1CCCO1 | 2,259,190,867 | PCLZCIONOLRXIV-DGAVXFQQSA-N | 258.381 | 1.966 | 0 | 10 | CDAE | null | CN[C@@H]1CC[C@H](F)C[C@@H]1N(C)CC[C@H]1CCCO1 | true | CCC1CCC(C)CC1C(C)CCC1CCCC1 | C1CCC(NCCC2CCCO2)CC1 | 258.381 | 71.6037 | 1.9659 | 3 | 1 |
Cn1c([C@H](O)[C@@H](N)Cc2nccs2)cnc1Cl | 2,004,750,053 | JVXBQSWZVXMKDA-IMTBSYHQSA-N | 272.761 | 1.133 | 0 | 10 | CDAE | null | Cn1c([C@H](O)[C@@H](N)Cc2nccs2)cnc1Cl | true | CC1CCC(C(C)C(C)CC2CCCC2)C1C | c1csc(CCCc2cnc[nH]2)n1 | 272.761 | 66.9712 | 1.1334 | 6 | 2 |
CC(C)C1(c2nnc(SCC(=O)O)n2N)CCC1 | 2,071,968,313 | DWRAKWIDDKDPGO-UHFFFAOYSA-N | 270.358 | 1.246 | 0 | 10 | CDAE | null | CC(C)C1(c2nnc(SCC(=O)O)n2N)CCC1 | true | CC(C)CCC1CCC(C2(C(C)C)CCC2)C1C | c1nnc(C2CCC2)[nH]1 | 270.358 | 68.8992 | 1.2463 | 6 | 2 |
Nc1c(F)cccc1C(=O)N[C@@H]1COC2CC1C2 | 2,063,105,533 | JFPUXXBQKHTBLM-OIAXGBPSSA-N | 250.273 | 1.315 | 0 | 10 | CDAE | null | Nc1c(F)cccc1C(=O)N[C@@H]1COC2CC1C2 | true | CC1CCCC(C(C)CC2CCC3CC2C3)C1C | O=C(NC1COC2CC1C2)c1ccccc1 | 250.273 | 64.5306 | 1.3151 | 3 | 2 |
CN(Cc1ccnnc1)C[C@@H]1CC2(CCCC2)CN1 | 2,274,347,129 | HCBCMGGEUGJUBM-AWEZNQCLSA-N | 260.385 | 1.831 | 0 | 10 | CDAE | null | CN(Cc1ccnnc1)C[C@@H]1CC2(CCCC2)CN1 | true | CC(CC1CCCCC1)CC1CCC2(CCCC2)C1 | c1cc(CNCC2CC3(CCCC3)CN2)cnn1 | 260.385 | 75.6747 | 1.8307 | 4 | 1 |
COCCn1nnnc1CNC1C2CCCC1CCC2 | 2,169,372,279 | ZLKRISYUINDYKE-UHFFFAOYSA-N | 279.388 | 1.378 | 0 | 10 | CDAE | null | COCCn1nnnc1CNC1C2CCCC1CCC2 | true | CCCCC1CCCC1CCC1C2CCCC1CCC2 | C1CC2CCCC(C1)C2NCc1nnn[nH]1 | 279.388 | 75.0027 | 1.3779 | 6 | 1 |
COC[C@](CN)(N[C@H](C)CC1=CCCCC1)C(=O)O | 2,349,045,392 | FMFNHFMWXBYKFN-RISCZKNCSA-N | 270.373 | 1.284 | 0 | 10 | CDAE | null | COC[C@](CN)(N[C@H](C)CC1=CCCCC1)C(=O)O | true | CCCC(CC)(CC(C)CC1CCCCC1)C(C)C | C1=CCCCC1 | 270.373 | 75.0629 | 1.2835 | 4 | 3 |
CO[C@H](CNC(=O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1)C1CC1 | 381,103,758 | DUEZXSOKUDBDSD-FMKGYKFTSA-N | 266.385 | 1.306 | 0 | 10 | CDAE | null | CO[C@H](CNC(=O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1)C1CC1 | true | CCC(CCC(C)C1CCC2CCCC2C1)C1CC1 | O=C(NCCC1CC1)C1CCC2CCNC2C1 | 266.385 | 73.7694 | 1.3058 | 3 | 2 |
CN[C@H](c1nsc(C)n1)c1cnc(C)cc1OC | 2,044,900,716 | JWFMMWPEVAWKBV-NSHDSACASA-N | 264.354 | 1.867 | 0 | 10 | CDAE | null | CN[C@H](c1nsc(C)n1)c1cnc(C)cc1OC | true | CCC1CC(C)CCC1C(CC)C1CCC(C)C1 | c1cncc(Cc2ncsn2)c1 | 264.354 | 71.0747 | 1.86734 | 6 | 1 |
C[C@H](c1cn(C)cn1)N1CCCC[C@H]2[C@H]1[C@@H]2C(=O)O | 2,090,516,746 | FMHZBCBYNGQCIJ-WFFHOREQSA-N | 263.341 | 1.666 | 0 | 10 | CDAE | null | C[C@H](c1cn(C)cn1)N1CCCC[C@@H]2[C@@H](C(=O)O)[C@H]21 | false | CC1CCC(C(C)C2CCCCC3C(C(C)C)C23)C1 | c1nc(CN2CCCCC3CC32)c[nH]1 | 263.341 | 70.5838 | 1.6662 | 4 | 1 |
N=C(N)[C@H]1CCCN(C[C@H]2CC3(CCCC3)CO2)C1 | 2,109,929,953 | FHPBXUYQWNXJCS-QWHCGFSZSA-N | 265.401 | 1.984 | 0 | 10 | CDAE | null | N=C(N)[C@H]1CCCN(C[C@H]2CC3(CCCC3)CO2)C1 | true | CC(C)C1CCCC(CC2CCC3(CCCC3)C2)C1 | C1CCN(CC2CC3(CCCC3)CO2)CC1 | 265.401 | 76.3361 | 1.98367 | 3 | 2 |
CC(C)(C)N1C[C@H](O)[C@@H](N[C@H]2C[C@@H]2c2ccccc2)C1 | 2,156,934,190 | QZCCUWAUKPDDOI-UGUYLWEFSA-N | 274.408 | 1.976 | 0 | 10 | CDAE | null | CC(C)(C)N1C[C@H](N[C@H]2C[C@@H]2c2ccccc2)[C@@H](O)C1 | false | CC1CC(C(C)(C)C)CC1CC1CC1C1CCCCC1 | c1ccc(C2CC2NC2CCNC2)cc1 | 274.408 | 81.8445 | 1.9757 | 3 | 2 |
C[C@]12CCO[C@@H]1[C@H](N1[C@H]3CC[C@H](C3)[C@@H]1C(=O)O)C2 | 2,311,720,262 | GOUYVSAMFROQCY-SVALUAMDSA-N | 251.326 | 1.491 | 0 | 10 | CDAE | null | C[C@]12CCO[C@@H]1[C@H](N1[C@H]3CC[C@H](C3)[C@@H]1C(=O)O)C2 | true | CC(C)C1C2CCC(C2)C1C1CC2(C)CCCC12 | C1CC2CC(N3CC4CCC3C4)C2O1 | 251.326 | 65.2608 | 1.4914 | 3 | 1 |
CCOC[C@@H]1CCN(CCn2cc(Cl)c(N)n2)C1 | 707,594,220 | PNELDPVSTHLNNO-SNVBAGLBSA-N | 272.78 | 1.477 | 0 | 10 | CDAE | null | CCOC[C@@H]1CCN(CCn2cc(Cl)c(N)n2)C1 | true | CCCCC1CCC(CCC2CC(C)C(C)C2)C1 | c1cnn(CCN2CCCC2)c1 | 272.78 | 72.6894 | 1.4771 | 5 | 1 |
CN[C@H](CC(=O)OC)c1ccc(OC)c(OC)c1 | 87,553,209 | IIEISNZTPHRLJM-SNVBAGLBSA-N | 253.298 | 1.527 | 0 | 10 | CDAE | null | CN[C@H](CC(=O)OC)c1ccc(OC)c(OC)c1 | true | CCC(C)CC(CC)C1CCC(CC)C(CC)C1 | c1ccccc1 | 253.298 | 67.9797 | 1.5274 | 5 | 1 |
c1cn([C@H]2C[C@H](Nc3ncnc4[nH]ccc34)C2)nn1 | 2,127,740,547 | ZVTDJLBBXFTNRQ-KYZUINATSA-N | 255.285 | 1.365 | 0 | 10 | CDAE | null | c1cn([C@H]2C[C@H](Nc3ncnc4[nH]ccc34)C2)nn1 | true | C1CCC(C2CC(CC3CCCC4CCCC43)C2)C1 | c1cn(C2CC(Nc3ncnc4[nH]ccc34)C2)nn1 | 255.285 | 69.5924 | 1.365 | 6 | 2 |
CCOC1(C)CCC(NC(=O)[C@H]2C[C@@H]2C(=O)O)CC1 | 2,105,177,301 | IOVWNGYIBBPVHM-JXJNQWLDSA-N | 269.341 | 1.561 | 0 | 10 | CDAE | null | CCOC1(C)CCC(NC(=O)[C@H]2C[C@@H]2C(=O)O)CC1 | true | CCCC1(C)CCC(CC(C)C2CC2C(C)C)CC1 | O=C(NC1CCCCC1)C1CC1 | 269.341 | 69.6625 | 1.5611 | 3 | 2 |
CCCNc1cc(N[C@@H]2CNC(=O)C2(C)C)ncn1 | 2,266,460,369 | NGFDSWDEVBVUGY-SECBINFHSA-N | 263.345 | 1.235 | 0 | 10 | CDAE | null | CCCNc1cc(N[C@@H]2CNC(=O)C2(C)C)ncn1 | true | CCCCC1CCCC(CC2CCC(C)C2(C)C)C1 | O=C1CC(Nc2ccncn2)CN1 | 263.345 | 75.0141 | 1.235 | 5 | 3 |
CN(C[C@@H](F)[C@@H]1CCOC1)C(=O)C1(CN)CCCC1 | 2,229,996,384 | SFDGIPLPASCEIV-VXGBXAGGSA-N | 272.364 | 1.339 | 0 | 10 | CDAE | null | CN(C[C@@H](F)[C@@H]1CCOC1)C(=O)C1(CN)CCCC1 | true | CCC1(C(C)C(C)CC(C)C2CCCC2)CCCC1 | O=C(NCCC1CCOC1)C1CCCC1 | 272.364 | 71.4144 | 1.3385 | 3 | 1 |
CN(CCC(F)(F)C(F)F)C(=O)[C@@H](N)C(C)(F)F | 2,065,152,263 | JAFMRXQXHKHMJE-RXMQYKEDSA-N | 280.212 | 1.718 | 0 | 10 | CDAE | null | CN(CCC(F)(F)C(F)F)C(=O)[C@@H](N)C(C)(F)F | true | CC(CCC(C)(C)C(C)C)C(C)C(C)C(C)(C)C | 280.212 | 51.8014 | 1.7178 | 2 | 1 | |
CC(C)C[C@H](C)[C@@H](N)C[C@@H]1CCN(S(C)(=O)=O)C1 | 708,323,658 | JXXOUENTCBEQSZ-AVGNSLFASA-N | 276.446 | 1.668 | 0 | 10 | CDAE | null | CC(C)C[C@H](C)[C@@H](N)C[C@@H]1CCN(S(C)(=O)=O)C1 | true | CC(C)CC(C)C(C)CC1CCC(C(C)(C)C)C1 | C1CCNC1 | 276.446 | 75.7352 | 1.6675 | 3 | 1 |
CCOC(=O)[C@](C)(CN)C[C@@H]1C[C@@H]2CCC[C@@H]2O1 | 720,838,321 | PZKKMQQNHWLWSL-MNXVOIDGSA-N | 255.358 | 1.862 | 0 | 10 | CDAE | null | CCOC(=O)[C@](C)(CN)C[C@@H]1C[C@@H]2CCC[C@@H]2O1 | true | CCCC(C)C(C)(CC)CC1CC2CCCC2C1 | C1CC2CCOC2C1 | 255.358 | 69.0304 | 1.8622 | 4 | 1 |
C[C@H](O)CN(C1CCCC1)[C@@H]1CCC[C@@H]2CNC[C@@H]21 | 2,342,911,781 | DHMPBYOYEIJFTR-LQKXBSAESA-N | 266.429 | 2 | 0 | 10 | CDAE | null | C[C@H](O)CN(C1CCCC1)[C@@H]1CCC[C@@H]2CNC[C@@H]21 | true | CC(C)CC(C1CCCC1)C1CCCC2CCCC21 | C1CCC(NC2CCCC3CNCC32)C1 | 266.429 | 78.1315 | 1.9999 | 3 | 2 |
Cn1cnnc1CNC(=O)/C=C/C1CCCCCC1 | 845,180,306 | BHSBEEICQIBEFP-CMDGGOBGSA-N | 262.357 | 1.958 | 0 | 10 | CDAE | null | Cn1cnnc1CNC(=O)/C=C/C1CCCCCC1 | true | CC(CCC1CCCC1C)CCC1CCCCCC1 | O=C(C=CC1CCCCCC1)NCc1nnc[nH]1 | 262.357 | 73.1817 | 1.9579 | 4 | 1 |
NCc1nc2c(s1)CCN(c1nccn3nccc13)C2 | 710,105,933 | MKWMRFGYJBHOSR-UHFFFAOYSA-N | 286.364 | 1.207 | 0 | 10 | CDAE | null | NCc1nc2c(s1)CCN(c1nccn3nccc13)C2 | true | CCC1CC2CCC(C3CCCC4CCCC43)CC2C1 | c1cn2nccc2c(N2CCc3scnc3C2)n1 | 286.364 | 77.7464 | 1.2072 | 7 | 1 |
CO[C@H]1C[C@@H](CO[C@@]2(C(=O)O)CCCOC23CCC3)C1 | 2,238,444,100 | NYISYPWKMKHLLJ-TYNCELHUSA-N | 284.352 | 1.985 | 0 | 10 | CDAE | null | CO[C@H]1C[C@@H](CO[C@@]2(C(=O)O)CCCOC23CCC3)C1 | true | CCC1CC(CCC2(C(C)C)CCCCC23CCC3)C1 | C1CC(COC2CCCOC23CCC3)C1 | 284.352 | 71.6078 | 1.9845 | 4 | 1 |
Fc1cncc(O[C@@H]2CN[C@H]3CCCC[C@H]3C2)n1 | 2,253,870,713 | LLRFVYHRWZBLHE-DCAQKATOSA-N | 251.305 | 1.915 | 0 | 10 | CDAE | null | Fc1cncc(O[C@@H]2CN[C@H]3CCCC[C@H]3C2)n1 | true | CC1CCCC(CC2CCC3CCCCC3C2)C1 | c1cnc(OC2CNC3CCCCC3C2)cn1 | 251.305 | 64.7717 | 1.9152 | 4 | 1 |
CC1(C)OCCC[C@@H]1CNS(=O)(=O)C[C@H]1CCC1=O | 2,130,457,588 | JNXOKIUUFDVUGZ-GHMZBOCLSA-N | 289.397 | 1.09 | 0 | 10 | CDAE | null | CC1(C)OCCC[C@@H]1CNS(=O)(=O)C[C@H]1CCC1=O | true | CC1CCC1CC(C)(C)CCC1CCCCC1(C)C | O=C1CCC1CS(=O)(=O)NCC1CCCOC1 | 289.397 | 72.2755 | 1.0901 | 4 | 1 |
C[C@@H](CC(=O)N1CCC[C@@H]2C[C@@]21C(N)=O)C1CC1 | 2,063,181,071 | LBDYPLRPAYNLHD-PXWWUCIGSA-N | 250.342 | 1.289 | 0 | 10 | CDAE | null | C[C@@H](CC(=O)N1CCC[C@@H]2C[C@@]21C(N)=O)C1CC1 | true | CC(CC(C)C1CCCC2CC21C(C)C)C1CC1 | O=C(CCC1CC1)N1CCCC2CC21 | 250.342 | 67.4844 | 1.289 | 2 | 1 |
CN(C)[C@H]1CCN([C@]2(C(=O)O)CC[C@H]3CC[C@H]2C3)C1 | 2,347,082,665 | ZKWIRIUSLUANPF-UKTARXLSSA-N | 266.385 | 1.656 | 0 | 10 | CDAE | null | CN(C)[C@H]1CCN([C@]2(C(=O)O)CC[C@H]3CC[C@H]2C3)C1 | true | CC(C)C1CCC(C2(C(C)C)CCC3CCC2C3)C1 | C1CCN(C2CCC3CCC2C3)C1 | 266.385 | 74.0968 | 1.6558 | 3 | 1 |
C[C@@H](CC1CCC1)N1C(=O)CNC(=O)[C@@H]1C(C)(C)C | 2,335,183,815 | WKWYVVQTDCLUSB-GXFFZTMASA-N | 266.385 | 1.938 | 0 | 10 | CDAE | null | C[C@@H](CC1CCC1)N1C(=O)CNC(=O)[C@@H]1C(C)(C)C | true | CC1CCC(C)C(C(C)(C)C)C1C(C)CC1CCC1 | O=C1CN(CCC2CCC2)C(=O)CN1 | 266.385 | 74.5187 | 1.9382 | 2 | 1 |
CC[C@@H]1NCCn2c1nnc2[C@H]1C[C@H]1C(F)(F)F | 2,039,133,040 | KVNKIKPXGWCTMM-RNJXMRFFSA-N | 260.263 | 1.998 | 0 | 10 | CDAE | null | CC[C@@H]1NCCn2c1nnc2[C@H]1C[C@H]1C(F)(F)F | true | CCC1CCCC2C1CCC2C1CC1C(C)(C)C | C1Cn2c(nnc2C2CC2)CN1 | 260.263 | 57.9597 | 1.9982 | 4 | 1 |
Cc1cc(=N)c(C(=O)N[C@H]2C[C@H]3CCCCN3C2)c[nH]1 | 2,144,866,687 | OHOUEDKJBYWHBV-NWDGAFQWSA-N | 274.368 | 1.159 | 0 | 10 | CDAE | null | Cc1cc(=N)c(C(=O)N[C@H]2C[C@H]3CCCCN3C2)c[nH]1 | true | CC1CCC(C(C)CC2CC3CCCCC3C2)C(C)C1 | N=c1cc[nH]cc1C(=O)NC1CC2CCCCN2C1 | 274.368 | 76.4676 | 1.15919 | 3 | 3 |
CC1(C)CN(C[C@@](C)(CN)c2ccccc2)[C@@H]1CO | 2,092,545,789 | VSDURMMKZRSXPF-GDBMZVCRSA-N | 262.397 | 1.606 | 0 | 10 | CDAE | null | CC1(C)CN(C[C@@](C)(CN)c2ccccc2)[C@@H]1CO | true | CCC1C(CC(C)(CC)C2CCCCC2)CC1(C)C | c1ccc(CCN2CCC2)cc1 | 262.397 | 79.0762 | 1.6057 | 3 | 2 |
CSCCCCCCNC(=O)C12CC(N)(C1)[C@H](C)O2 | 2,265,960,587 | UWFNILGMFSZRJV-XGNXJENSSA-N | 286.441 | 1.675 | 0 | 10 | CDAE | null | CSCCCCCCNC(=O)C12CC(N)(C1)[C@H](C)O2 | true | CCCCCCCCCC(C)C12CC(C)C(C)(C1)C2 | C1OC2CC1C2 | 286.441 | 79.2901 | 1.6748 | 4 | 2 |
N=C(NO)C1CC(O)(CN[C@@H]2[C@H]3CCCC(F)(F)[C@H]32)C1 | 2,170,821,650 | UIOMBHUGUKCMQD-YXTXXVRDSA-N | 289.326 | 1.107 | 0 | 10 | CDAE | null | N=C(NO)C1CC(O)(CN[C@@H]2[C@H]3CCCC(F)(F)[C@H]32)C1 | true | CCC(C)C1CC(C)(CCC2C3CCCC(C)(C)C32)C1 | C1CC(CNC2C3CCCCC32)C1 | 289.326 | 67.8914 | 1.10697 | 4 | 5 |
CC(C)C12COC(CN(C)Cc3nnsc3N)(C1)C2 | 2,229,971,547 | SKSWKVHKOFKKRN-UHFFFAOYSA-N | 282.413 | 1.757 | 0 | 10 | CDAE | null | CC(C)C12COC(CN(C)Cc3nnsc3N)(C1)C2 | true | CC(CC1CCCC1C)CC12CCC(C(C)C)(C1)C2 | c1snnc1CNCC12CC(CO1)C2 | 282.413 | 75.8434 | 1.7573 | 6 | 1 |
CC[C@@](C)([C@H](N)c1cnn(C2COC2)c1)N(C)C | 2,264,335,928 | AYPBPFFYBFUTNN-OLZOCXBDSA-N | 252.362 | 1.185 | 0 | 10 | CDAE | null | CC[C@@](C)([C@H](N)c1cnn(C2COC2)c1)N(C)C | true | CCC(C)(C(C)C)C(C)C1CCC(C2CCC2)C1 | c1cnn(C2COC2)c1 | 252.362 | 71.3944 | 1.1845 | 5 | 1 |
COc1nc(OC)c(CNC[C@@H]2CN(C)C(C)(C)C2)s1 | 2,192,246,777 | DHEOWXAEALTFKG-SNVBAGLBSA-N | 299.44 | 1.98 | 0 | 10 | CDAE | null | COc1nc(OC)c(CNC[C@@H]2CN(C)C(C)(C)C2)s1 | true | CCC1CC(CC)C(CCCC2CC(C)C(C)(C)C2)C1 | c1ncc(CNCC2CCNC2)s1 | 299.44 | 81.7407 | 1.9802 | 6 | 1 |
CCS[C@H]1CC[C@H](NC(=O)c2c[nH]c(=O)cn2)C1 | 2,048,274,665 | KHNJXSDEKFSNTR-IUCAKERBSA-N | 267.354 | 1.174 | 0 | 10 | CDAE | null | CCS[C@H]1CC[C@H](NC(=O)c2c[nH]c(=O)cn2)C1 | true | CCCC1CCC(CC(C)C2CCC(C)CC2)C1 | O=C(NC1CCCC1)c1c[nH]c(=O)cn1 | 267.354 | 71.8829 | 1.1739 | 4 | 2 |
C[C@H](CCCN1CCCC12CCNCC2)S(=O)(=O)O | 2,099,298,153 | XOYJTTANMXRVAI-GFCCVEGCSA-N | 290.429 | 1.261 | 0 | 10 | CDAE | null | C[C@H](CCCN1CCCC12CCNCC2)S(=O)(=O)O | true | CC(CCCC1CCCC12CCCCC2)C(C)(C)C | C1CNC2(C1)CCNCC2 | 290.429 | 75.8863 | 1.2609 | 4 | 2 |
Cn1c(C(=O)[C@H](O)[C@H]2CCCSC2)cnc1Cl | 1,943,275,711 | UXXZJKARBZMQCS-IONNQARKSA-N | 274.773 | 1.76 | 0 | 10 | CDAE | null | Cn1c(C(=O)[C@H](O)[C@H]2CCCSC2)cnc1Cl | true | CC1CCC(C(C)C(C)C2CCCCC2)C1C | O=C(CC1CCCSC1)c1cnc[nH]1 | 274.773 | 68.6043 | 1.7603 | 5 | 1 |
Cc1nc(C)n(CCN(C)C[C@@H]2[C@H]3CCCO[C@@H]23)n1 | 2,119,921,509 | QJFNTYLULYAYJY-MGPQQGTHSA-N | 264.373 | 1.252 | 0 | 10 | CDAE | null | Cc1nc(C)n(CCN(C)C[C@@H]2[C@H]3CCCO[C@H]32)n1 | false | CC1CC(C)C(CCC(C)CC2C3CCCCC32)C1 | c1ncn(CCNCC2C3CCCOC32)n1 | 264.373 | 72.947 | 1.25174 | 5 | 0 |
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