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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NC[C@@H](Nc1ccc2nncn2c1)c1ccccc1 | 1,142,911,187 | FWWAPPNJOXQOLJ-CYBMUJFWSA-N | 253.309 | 1.841 | 0 | 10 | CDAE | null | NC[C@@H](Nc1ccc2nncn2c1)c1ccccc1 | true | CCC(CC1CCC2CCCC2C1)C1CCCCC1 | c1ccc(CNc2ccc3nncn3c2)cc1 | 253.309 | 74.8471 | 1.8412 | 5 | 2 |
CC(C)[C@H]1NCC[C@@H]1NCC1CC2(CCN2C)C1 | 2,067,973,588 | WRNHXXMQKASWCR-RAFNIBEQSA-N | 251.418 | 1.447 | 0 | 10 | CDAE | null | CC(C)[C@H]1NCC[C@@H]1NCC1CC2(CCN2C)C1 | true | CC(C)C1CCCC1CCC1CC2(CCC2C)C1 | C1CC(NCC2CC3(CCN3)C2)CN1 | 251.418 | 75.7384 | 1.4468 | 3 | 2 |
C[Si](C)(C)c1cccc([C@H](O)[C@H](CN)[C@H]2CCOC2)c1 | 2,150,142,577 | HDLCPXXCGUKBJG-IMJJTQAJSA-N | 293.483 | 1.877 | 0 | 10 | CDAE | null | C[Si](C)(C)c1cccc([C@H](O)[C@H](CN)[C@H]2CCOC2)c1 | true | CCC(C1CCCC1)C(C)C1CCCC(C(C)(C)C)C1 | c1ccc(CCC2CCOC2)cc1 | 293.483 | 85.8522 | 1.8766 | 3 | 2 |
COC[C@H]1C=CCCN1Cc1ccc(Cl)nn1 | 2,011,287,375 | XWCZRVDBCHVMMP-LLVKDONJSA-N | 253.733 | 1.907 | 0 | 10 | CDAE | null | COC[C@H]1C=CCCN1Cc1ccc(Cl)nn1 | true | CCCC1CCCCC1CC1CCC(C)CC1 | C1=CCN(Cc2cccnn2)CC1 | 253.733 | 66.873 | 1.9069 | 4 | 0 |
C[C@@H]1NCC[C@H]1CN1CC[C@@H](CN2CCCC2)C1 | 2,050,848,096 | MKZOFOJXWDQGPJ-KKUMJFAQSA-N | 251.418 | 1.402 | 0 | 10 | CDAE | null | C[C@@H]1NCC[C@H]1CN1CC[C@@H](CN2CCCC2)C1 | true | CC1CCCC1CC1CCC(CC2CCCC2)C1 | C1CCN(CC2CCN(CC3CCNC3)C2)C1 | 251.418 | 75.7927 | 1.4021 | 3 | 1 |
CC(=O)c1cccc(S(=O)(=O)N2COCC2(C)C)c1 | 74,883,315 | CSMQPPDTJXXBJH-UHFFFAOYSA-N | 283.349 | 1.646 | 0 | 10 | CDAE | null | CC(=O)c1cccc(S(=O)(=O)N2COCC2(C)C)c1 | true | CC(C)C1CCCC(C(C)(C)C2CCCC2(C)C)C1 | O=S(=O)(c1ccccc1)N1CCOC1 | 283.349 | 70.3693 | 1.6462 | 4 | 0 |
CSC[C@](C)(C(=O)O)N1[C@H]2CC[C@H](C2)[C@H]1CO | 2,305,409,370 | BLUCAXMNKZJMBD-DTHBNOIPSA-N | 259.371 | 1.038 | 0 | 10 | CDAE | null | CSC[C@](C)(C(=O)O)N1[C@H]2CC[C@H](C2)[C@H]1CO | true | CCCC(C)(C(C)C)C1C2CCC(C2)C1CC | C1CC2CC1CN2 | 259.371 | 68.2646 | 1.0379 | 4 | 2 |
CCCN=c1[nH]ccc(=NC[C@H]2CCC[C@H]2N(C)C)[nH]1 | 1,924,983,858 | UFYFCFKZFXPBMP-CHWSQXEVSA-N | 277.416 | 1.285 | 0 | 10 | CDAE | null | CCCN=c1[nH]ccc(=NC[C@H]2CCC[C@H]2N(C)C)[nH]1 | true | CCCCC1CCCC(CCC2CCCC2C(C)C)C1 | N=c1[nH]ccc(=NCC2CCCC2)[nH]1 | 277.416 | 81.1104 | 1.2845 | 3 | 2 |
CCN(C[C@H]1CCCO1)C[C@@]1(CCF)CCNC1 | 2,082,275,382 | VMACBHSHJRVTBZ-KGLIPLIRSA-N | 258.381 | 1.827 | 0 | 10 | CDAE | null | CCN(C[C@H]1CCCO1)C[C@@]1(CCF)CCNC1 | true | CCCC1(CC(CC)CC2CCCC2)CCCC1 | C1COC(CNCC2CCNC2)C1 | 258.381 | 71.5997 | 1.8266 | 3 | 1 |
CN[C@H](c1ccn(C)n1)[C@@]1(O)C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 | 2,332,221,598 | ATJHBLPBDIYOCW-GPOOSLAASA-N | 261.369 | 1.478 | 0 | 10 | CDAE | null | CN[C@H](c1ccn(C)n1)[C@@]1(O)C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 | true | CCC(C1CCC(C)C1)C1(C)CC2C3CCC(C3)C21 | c1cc(CC2CC3C4CCC(C4)C23)n[nH]1 | 261.369 | 72.3865 | 1.4777 | 4 | 2 |
CC(C)(C)[S@@](C)(=O)=NCCn1cc(Cl)c(=N)[nH]1 | 1,913,873,021 | AEYGCEFXQOGNMB-QGZVFWFLSA-N | 278.809 | 1.845 | 0 | 10 | CDAE | null | CC(C)(C)[S@@](C)(=O)=NCCn1cc(Cl)c(=N)[nH]1 | true | CC1CC(CCCC(C)(C)C(C)(C)C)CC1C | N=c1cc[nH][nH]1 | 278.809 | 70.7618 | 1.84537 | 4 | 2 |
C[C@@H]1C[C@@H]1[C@@](C)(N[C@H]1CCN(C)CC1(C)C)C(=O)O | 2,349,085,185 | MIXYYOHSUKHCIT-OXJKWZBOSA-N | 268.401 | 1.806 | 0 | 10 | CDAE | null | C[C@@H]1C[C@@H]1[C@@](C)(N[C@H]1CCN(C)CC1(C)C)C(=O)O | true | CC1CCC(CC(C)(C(C)C)C2CC2C)C(C)(C)C1 | C1CC(NCC2CC2)CCN1 | 268.401 | 76.1305 | 1.8056 | 3 | 2 |
CC[C@@H]1COC[C@]1(NCc1ccnc(C)c1)C(=O)O | 2,348,120,796 | CAQBQZTVYMWDAL-TZMCWYRMSA-N | 264.325 | 1.359 | 0 | 10 | CDAE | null | CC[C@@H]1COC[C@]1(NCc1ccnc(C)c1)C(=O)O | true | CCC1CCCC1(CCC1CCCC(C)C1)C(C)C | c1cc(CNC2CCOC2)ccn1 | 264.325 | 70.7805 | 1.35942 | 4 | 2 |
N[C@](CO)(Cn1cc(F)cn1)C1CCCCCC1 | 2,086,693,418 | XRWRIZLDLOPMAL-ZDUSSCGKSA-N | 255.337 | 1.682 | 0 | 10 | CDAE | null | N[C@](CO)(Cn1cc(F)cn1)C1CCCCCC1 | true | CCC(C)(CC1CCC(C)C1)C1CCCCCC1 | c1cnn(CCC2CCCCCC2)c1 | 255.337 | 67.3812 | 1.6824 | 4 | 2 |
COc1ncc(-c2cccc(C(=O)O)n2)c(OC)n1 | 1,968,635,143 | YWTHOFBJTNEBHS-UHFFFAOYSA-N | 261.237 | 1.254 | 0 | 10 | CDAE | null | COc1ncc(-c2cccc(C(=O)O)n2)c(OC)n1 | true | CCC1CCC(C2CCCC(C(C)C)C2)C(CC)C1 | c1ccc(-c2cncnc2)nc1 | 261.237 | 65.3263 | 1.254 | 6 | 1 |
C[C@H]1[C@@](N)(c2cc(C3CCCC3)nn2C)CCS1(=O)=O | 2,154,714,802 | JAEDCCGDFYXKNL-IINYFYTJSA-N | 297.424 | 1.439 | 0 | 10 | CDAE | null | C[C@H]1[C@@](N)(c2cc(C3CCCC3)nn2C)CCS1(=O)=O | true | CC1CC(C2CCCC2)CC1C1(C)CCC(C)(C)C1C | O=S1(=O)CCC(c2cc(C3CCCC3)n[nH]2)C1 | 297.424 | 78.1482 | 1.4387 | 5 | 1 |
Cc1nc(CN[C@H]2C[C@@H](NC(=O)CC(F)(F)F)C2)co1 | 1,441,466,499 | AJNIGQAXEHVORS-DTORHVGOSA-N | 291.273 | 1.672 | 0 | 10 | CDAE | null | Cc1nc(CN[C@H]2C[C@@H](NC(=O)CC(F)(F)F)C2)co1 | true | CC1CCC(CCC2CC(CC(C)CC(C)(C)C)C2)C1 | c1nc(CNC2CCC2)co1 | 291.273 | 63.7044 | 1.67222 | 4 | 2 |
CC(C)O[C@]1(CNC[C@@H]2OC[C@H]3CCC[C@@H]32)CCOC1 | 2,233,284,297 | YBBVEMNFTHCJGG-UGUYLWEFSA-N | 283.412 | 1.975 | 0 | 10 | CDAE | null | CC(C)O[C@]1(CNC[C@@H]2OC[C@H]3CCC[C@@H]32)CCOC1 | true | CC(C)CC1(CCCC2CCC3CCCC32)CCCC1 | C1CC2COC(CNCC3CCOC3)C2C1 | 283.412 | 77.8287 | 1.9752 | 4 | 1 |
O=C(CC1(C(=O)O)CCOCC1)NCc1cccc(O)c1 | 911,249,070 | WNSCQOVWLGDRHS-UHFFFAOYSA-N | 293.319 | 1.28 | 0 | 10 | CDAE | null | O=C(CC1(C(=O)O)CCOCC1)NCc1cccc(O)c1 | true | CC1CCCC(CCC(C)CC2(C(C)C)CCCCC2)C1 | O=C(CC1CCOCC1)NCc1ccccc1 | 293.319 | 74.6923 | 1.2799 | 4 | 3 |
C[C@@H]1CN(C(=O)N[C@@H]2CC[C@H](CC(=O)O)C2)CCO1 | 393,441,403 | RLWMAONBXWFOKV-OUAUKWLOSA-N | 270.329 | 1.06 | 0 | 10 | CDAE | null | C[C@@H]1CN(C(=O)N[C@@H]2CC[C@H](CC(=O)O)C2)CCO1 | true | CC(C)CC1CCC(CC(C)C2CCCC(C)C2)C1 | O=C(NC1CCCC1)N1CCOCC1 | 270.329 | 68.9005 | 1.0601 | 3 | 2 |
CCCCN(CC(=O)N(CCC)CCC)S(C)(=O)=O | 244,108,297 | UICUIZPUPLKKAT-UHFFFAOYSA-N | 292.445 | 1.697 | 0 | 10 | CDAE | null | CCCCN(CC(=O)N(CCC)CCC)S(C)(=O)=O | true | CCCCC(CC(C)C(CCC)CCC)C(C)(C)C | 292.445 | 78.4868 | 1.6967 | 3 | 0 | |
O=C(CCCn1cccn1)Nc1n[nH]cc1C1CC1 | 843,964,990 | IHUZLDMPNRCRJX-UHFFFAOYSA-N | 259.313 | 1.903 | 0 | 10 | CDAE | null | O=C(CCCn1cccn1)Nc1n[nH]cc1C1CC1 | true | CC(CCCC1CCCC1)CC1CCCC1C1CC1 | O=C(CCCn1cccn1)Nc1n[nH]cc1C1CC1 | 259.313 | 70.6534 | 1.9025 | 4 | 2 |
CCn1nnnc1Cn1c(C)cc2c1CCC[C@@H]2N | 2,113,068,364 | OTBNGNJEORROLA-NSHDSACASA-N | 260.345 | 1.187 | 0 | 10 | CDAE | null | CCn1nnnc1Cn1c(C)cc2c1CCC[C@@H]2N | true | CCC1CCCC1CC1C(C)CC2C(C)CCCC21 | c1cn(Cc2nnn[nH]2)c2c1CCCC2 | 260.345 | 71.6284 | 1.18732 | 6 | 1 |
CCc1cccc(C(=O)N2C[C@@H]3C[C@H]2C[S@]3=O)c1O | 593,871,333 | IDIMNWZPWLBALU-ZHYXMNDGSA-N | 279.361 | 1.3 | 0 | 10 | CDAE | null | CCc1cccc(C(=O)N2C[C@@H]3C[C@H]2C[S@]3=O)c1O | true | CCC1CCCC(C(C)C2CC3CC2CC3C)C1C | O=C(c1ccccc1)N1CC2CC1CS2=O | 279.361 | 73.7237 | 1.3 | 3 | 1 |
Cc1nn(C)c(C)c1[C@H](O)C[C@H]1CNC(C)(C)C1 | 2,054,860,869 | AMQHGVIDCRTSKZ-VXGBXAGGSA-N | 251.374 | 1.849 | 0 | 10 | CDAE | null | Cc1nn(C)c(C)c1[C@H](O)C[C@H]1CNC(C)(C)C1 | true | CC1CC(C)C(C(C)CC2CCC(C)(C)C2)C1C | c1n[nH]cc1CCC1CCNC1 | 251.374 | 72.4475 | 1.84854 | 4 | 2 |
CC(C)C1(O)CN(C(=O)/C=C/CNC(=O)OC(C)(C)C)C1 | 1,885,502,302 | PJDKYCJRJIAJKH-VOTSOKGWSA-N | 298.383 | 1.297 | 0 | 10 | CDAE | null | CC(C)C1(O)CN(C(=O)/C=C/CNC(=O)OC(C)(C)C)C1 | true | CC(CCCCC(C)C1CC(C)(C(C)C)C1)CC(C)(C)C | C1CNC1 | 298.383 | 79.7445 | 1.2966 | 4 | 2 |
CC(C)c1nc(N(C)[C@H]2[C@H]3[C@H]4C[C@@H]2C[C@H]43)[nH]c(=N)n1 | 2,134,351,549 | JFBZTCCFCOXSOZ-NZHYYXIDSA-N | 259.357 | 1.498 | 0 | 10 | CDAE | null | CC(C)c1nc(N(C)[C@@H]2[C@H]3C[C@@H]4[C@H](C3)[C@@H]42)[nH]c(=N)n1 | false | CC1CC(C(C)C)CC(C(C)C2C3CC4C(C3)C42)C1 | N=c1ncnc(NC2C3CC4C(C3)C42)[nH]1 | 259.357 | 71.7114 | 1.49817 | 4 | 2 |
CCCN1CC[C@](O)([C@@H](N)c2ccc(COC)cn2)C1 | 2,199,154,695 | WNDDSRPHZBWSGP-LSDHHAIUSA-N | 279.384 | 1.075 | 0 | 10 | CDAE | null | CCCN1CC[C@](O)([C@@H](N)c2ccc(COC)cn2)C1 | true | CCCC1CCC(C(C)C2(C)CCC(CCC)C2)CC1 | c1ccc(CC2CCNC2)nc1 | 279.384 | 78.1762 | 1.0746 | 5 | 2 |
CC1(C)[C@@H](C(=O)NC[C@H]2CCCC[C@H]2CO)C[C@H]1N | 1,876,863,690 | ZIZYDBRNHXSOPZ-YVECIDJPSA-N | 268.401 | 1.275 | 0 | 10 | CDAE | null | CC1(C)[C@H](N)C[C@@H]1C(=O)NC[C@H]1CCCC[C@H]1CO | false | CCC1CCCCC1CCC(C)C1CC(C)C1(C)C | O=C(NCC1CCCCC1)C1CCC1 | 268.401 | 75.4069 | 1.2747 | 3 | 3 |
CC(C)CCNC(=O)COC[C@@H]1C[C@H]2CC[C@H]1N2 | 2,028,743,595 | PMZKOTMITDNRFN-YNEHKIRRSA-N | 254.374 | 1.306 | 0 | 10 | CDAE | null | CC(C)CCNC(=O)COC[C@@H]1C[C@H]2CC[C@H]1N2 | true | CC(C)CCCC(C)CCCC1CC2CCC1C2 | C1CC2CCC1N2 | 254.374 | 71.3364 | 1.3058 | 3 | 2 |
COc1ccc([C@H]([C@H](C)N)N2CC[C@@H](O)[C@H](F)C2)cc1 | 2,144,574,645 | YNFQDWMNZDPTIX-QOWREQOWSA-N | 282.359 | 1.488 | 0 | 10 | CDAE | null | COc1ccc([C@H]([C@H](C)N)N2CC[C@@H](O)[C@H](F)C2)cc1 | true | CCC1CCC(C(C(C)C)C2CCC(C)C(C)C2)CC1 | c1ccc(CN2CCCCC2)cc1 | 282.359 | 76.4772 | 1.4882 | 4 | 2 |
CCOC1CN(C(=O)N2CCC[C@@H](C)[C@@H]2C(=O)O)C1 | 383,128,194 | KORILFNSGOQNBC-MWLCHTKSSA-N | 270.329 | 1.012 | 0 | 10 | CDAE | null | CCOC1CN(C(=O)N2CCC[C@@H](C)[C@@H]2C(=O)O)C1 | true | CCCC1CC(C(C)C2CCCC(C)C2C(C)C)C1 | O=C(N1CCCCC1)N1CCC1 | 270.329 | 68.9108 | 1.0122 | 3 | 1 |
O=C(N[C@H]1CCCC[C@H]1F)c1cc2n(n1)CCC2 | 870,489,409 | ILQLYUAUTIETDL-MNOVXSKESA-N | 251.305 | 1.84 | 0 | 10 | CDAE | null | O=C(N[C@H]1CCCC[C@H]1F)c1cc2n(n1)CCC2 | true | CC1CCCCC1CC(C)C1CC2CCCC2C1 | O=C(NC1CCCCC1)c1cc2n(n1)CCC2 | 251.305 | 65.1662 | 1.8398 | 3 | 1 |
C[C@@H]1C[C@H](Oc2cc(C(=O)O)ccc2N)CCO1 | 2,084,680,674 | AIMCIUCROMTVJP-PSASIEDQSA-N | 251.282 | 1.913 | 0 | 10 | CDAE | null | C[C@@H]1C[C@H](Oc2cc(C(=O)O)ccc2N)CCO1 | true | CC1CCCC(CC2CC(C(C)C)CCC2C)C1 | c1ccc(OC2CCOCC2)cc1 | 251.282 | 66.8777 | 1.9133 | 4 | 2 |
CCC1(CC)CCN(C(=O)C[C@@H](N)C(=O)OC)CC1 | 1,913,540,739 | PSSHUDBAJKSXLT-LLVKDONJSA-N | 270.373 | 1.306 | 0 | 10 | CDAE | null | CCC1(CC)CCN(C(=O)C[C@@H](N)C(=O)OC)CC1 | true | CCC(C)C(C)CC(C)C1CCC(CC)(CC)CC1 | C1CCNCC1 | 270.373 | 73.4374 | 1.3056 | 4 | 1 |
Cc1ccc(OCCN(C)C(=O)[C@@H](N)[C@H](C)F)cc1 | 2,133,637,120 | FKDBCGSQFMJLGY-AAEUAGOBSA-N | 268.332 | 1.518 | 0 | 10 | CDAE | null | Cc1ccc(OCCN(C)C(=O)[C@@H](N)[C@H](C)F)cc1 | true | CC1CCC(CCCC(C)C(C)C(C)C(C)C)CC1 | c1ccccc1 | 268.332 | 72.8564 | 1.51752 | 3 | 1 |
CC[C@@](C)(NC[C@](C)(OC)c1ccccc1)C(N)=O | 384,301,202 | IXFOGWSCUUVALO-CABCVRRESA-N | 264.369 | 1.792 | 0 | 10 | CDAE | null | CC[C@@](C)(NC[C@](C)(OC)c1ccccc1)C(N)=O | true | CCC(C)(CCC(C)(CC)C1CCCCC1)C(C)C | c1ccccc1 | 264.369 | 76.6961 | 1.7918 | 3 | 2 |
O=C(C1[C@H]2CCCCC[C@H]12)N1CC[C@H](O)[C@H](O)CC1 | 2,269,148,126 | MFQPDGZDPYRYTN-ZDEQEGDKSA-N | 267.369 | 1.157 | 0 | 10 | CDAE | null | O=C(C1[C@H]2CCCCC[C@H]12)N1CC[C@@H](O)[C@@H](O)CC1 | false | CC1CCC(C(C)C2C3CCCCCC32)CCC1C | O=C(C1C2CCCCCC21)N1CCCCCC1 | 267.369 | 71.3826 | 1.1569 | 3 | 2 |
CC(C)SC[C@](C)(CN)N1CCOC[C@@H]1C1CC1 | 2,028,153,232 | YHGZQGXVHHFOJG-KGLIPLIRSA-N | 272.458 | 1.956 | 0 | 10 | CDAE | null | CC(C)SC[C@](C)(CN)N1CCOC[C@@H]1C1CC1 | true | CCC(C)(CCC(C)C)C1CCCCC1C1CC1 | C1COCC(C2CC2)N1 | 272.458 | 79.0904 | 1.9562 | 4 | 1 |
CN([C@H]1CCNCC1(C)C)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1O | 2,076,495,707 | PYXBNJHKLKXIDX-QSLWVIQJSA-N | 252.402 | 1.466 | 0 | 10 | CDAE | null | CN([C@@H]1[C@H]2CC[C@@H](C2)[C@H]1O)[C@H]1CCNCC1(C)C | false | CC1C2CCC(C2)C1C(C)C1CCCCC1(C)C | C1CC(NC2CC3CCC2C3)CCN1 | 252.402 | 73.4445 | 1.4657 | 3 | 2 |
CCC[C@@H](OCC(=O)O)c1cc(-n2cccn2)ncn1 | 2,291,011,052 | IBOWPKXTCLTRES-LLVKDONJSA-N | 276.296 | 1.605 | 0 | 10 | CDAE | null | CCC[C@@H](OCC(=O)O)c1cc(-n2cccn2)ncn1 | true | CCCC(CCC(C)C)C1CCCC(C2CCCC2)C1 | c1cnn(-c2ccncn2)c1 | 276.296 | 70.3908 | 1.6047 | 6 | 1 |
C[C@@H](CNC/C=C/Cl)NC(=O)C[C@H](C)n1ccnc1 | 1,699,421,063 | CZSCPRDNJKJLEI-QSKOYVBTSA-N | 284.791 | 1.681 | 0 | 10 | CDAE | null | C[C@@H](CNC/C=C/Cl)NC(=O)C[C@H](C)n1ccnc1 | true | CCCCCCC(C)CC(C)CC(C)C1CCCC1 | c1c[nH]cn1 | 284.791 | 77.0224 | 1.681 | 4 | 2 |
CCCN[C@@H]1CCN(S(=O)(=O)CC(C)C)C2(CC2)C1 | 2,271,982,152 | MVRNCFLHJDSFIR-CYBMUJFWSA-N | 288.457 | 1.969 | 0 | 10 | CDAE | null | CCCN[C@@H]1CCN(S(=O)(=O)CC(C)C)C2(CC2)C1 | true | CCCCC1CCC(C(C)(C)CC(C)C)C2(CC2)C1 | C1CCC2(CC2)NC1 | 288.457 | 78.6115 | 1.9688 | 3 | 1 |
CCCOc1ncnc(OC[C@@H]2CCC[C@@H]2CN)c1N | 2,198,901,090 | MQRKLSJDMLPYJE-MNOVXSKESA-N | 280.372 | 1.601 | 0 | 10 | CDAE | null | CCCOc1ncnc(OC[C@@H]2CCC[C@@H]2CN)c1N | true | CCCCC1CCCC(CCC2CCCC2CC)C1C | c1cc(OCC2CCCC2)ncn1 | 280.372 | 77.6108 | 1.6014 | 6 | 2 |
Cc1cc(OC2([C@@H]3CCCNC3)CC2)cnc1C(=O)O | 2,281,181,123 | CDUFEUWNADAEHR-LLVKDONJSA-N | 276.336 | 1.999 | 0 | 10 | CDAE | null | Cc1cc(OC2([C@@H]3CCCNC3)CC2)cnc1C(=O)O | true | CC(C)C1CCC(CC2(C3CCCCC3)CC2)CC1C | c1cncc(OC2(C3CCCNC3)CC2)c1 | 276.336 | 74.12 | 1.99922 | 4 | 2 |
C[C@H](N)CCCNC(=O)[C@H]1CCC[C@H](C(=O)O)C1 | 2,042,543,452 | UJXNYMMUUIYZFG-DCAQKATOSA-N | 256.346 | 1.121 | 0 | 10 | CDAE | null | C[C@H](N)CCCNC(=O)[C@H]1CCC[C@H](C(=O)O)C1 | true | CC(C)CCCCC(C)C1CCCC(C(C)C)C1 | C1CCCCC1 | 256.346 | 68.9769 | 1.121 | 3 | 3 |
C[C@H](O)CN(C(=O)[C@@H]1CC(C)(C)[C@H]1C(=O)O)C1CCC1 | 2,287,989,764 | KERXNEVLMWXIBI-MVWJERBFSA-N | 283.368 | 1.495 | 0 | 10 | CDAE | null | C[C@H](O)CN(C(=O)[C@@H]1CC(C)(C)[C@H]1C(=O)O)C1CCC1 | true | CC(C)CC(C1CCC1)C(C)C1CC(C)(C)C1C(C)C | O=C(NC1CCC1)C1CCC1 | 283.368 | 74.0466 | 1.4952 | 3 | 2 |
Cc1ccc(F)c(C(=O)[C@H](O)[C@@H]2[C@H]3CCOC[C@H]32)c1 | 2,124,886,533 | IOSFPXLIPRTQIJ-AGNJHWRGSA-N | 264.296 | 1.96 | 0 | 10 | CDAE | null | Cc1ccc(F)c(C(=O)[C@H](O)[C@H]2[C@@H]3COCC[C@@H]32)c1 | false | CC1CCC(C)C(C(C)C(C)C2C3CCCCC32)C1 | O=C(CC1C2CCOCC21)c1ccccc1 | 264.296 | 67.3803 | 1.96022 | 3 | 1 |
CC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1Cc1ccon1 | 149,266,378 | FJHUKVPFOLMUDO-NWDGAFQWSA-N | 279.34 | 1.326 | 0 | 10 | CDAE | null | CC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1Cc1ccon1 | true | CCC1C(C)CC(CC(C)C)C(C)C1CC1CCCC1 | O=C1CN(Cc2ccon2)C(=O)CN1 | 279.34 | 72.5177 | 1.3263 | 4 | 1 |
Cc1c[nH]cc1C(=O)N(C)CCCNC[C@@H]1CCCCO1 | 1,699,552,033 | ZMROZFWSONRBKQ-AWEZNQCLSA-N | 293.411 | 1.944 | 0 | 10 | CDAE | null | Cc1c[nH]cc1C(=O)N(C)CCCNC[C@@H]1CCCCO1 | true | CC(CCCCCC1CCCCC1)C(C)C1CCCC1C | O=C(NCCCNCC1CCCCO1)c1cc[nH]c1 | 293.411 | 83.5679 | 1.94392 | 3 | 2 |
O=C(O)C=CCNC(=O)NC[C@H]1CC[C@@H](C(F)(F)F)O1 | 2,143,542,591 | QEDLJLNXPXAMPL-SFYZADRCSA-N | 296.245 | 1.036 | 0 | 10 | CDAE | null | O=C(O)C=CCNC(=O)NC[C@H]1CC[C@@H](C(F)(F)F)O1 | true | CC(C)CCCCC(C)CCC1CCC(C(C)(C)C)C1 | C1CCOC1 | 296.245 | 62.1272 | 1.0363 | 3 | 3 |
CCOc1cc(N)cc(OCCN2CCC[C@H](N)C2)c1 | 2,198,861,237 | KEFVXOYNVQYKKU-LBPRGKRZSA-N | 279.384 | 1.469 | 0 | 10 | CDAE | null | CCOc1cc(N)cc(OCCN2CCC[C@H](N)C2)c1 | true | CCCC1CC(C)CC(CCCC2CCCC(C)C2)C1 | c1ccc(OCCN2CCCCC2)cc1 | 279.384 | 81.1678 | 1.4694 | 5 | 2 |
CCOCCN1CCN(Cc2cc(C)co2)CC1 | 893,922,232 | BFUUJLQDJQCRFR-UHFFFAOYSA-N | 252.358 | 1.742 | 0 | 10 | CDAE | null | CCOCCN1CCN(Cc2cc(C)co2)CC1 | true | CCCCCC1CCC(CC2CCC(C)C2)CC1 | c1coc(CN2CCNCC2)c1 | 252.358 | 71.655 | 1.74212 | 4 | 0 |
C[C@H](CCN)Nc1oc(C(=O)O)cc1Br | 1,959,270,256 | AURJAKSIGBQPGG-RXMQYKEDSA-N | 277.118 | 1.89 | 0 | 10 | CDAE | null | C[C@H](CCN)Nc1oc(C(=O)O)cc1Br | true | CCCC(C)CC1CC(C(C)C)CC1C | c1ccoc1 | 277.118 | 60.1234 | 1.8895 | 4 | 3 |
CCNc1cncc(C(=O)N[C@H](C)c2cnsc2)n1 | 2,104,877,542 | KZPZHQBXEACAAI-MRVPVSSYSA-N | 277.353 | 1.856 | 0 | 10 | CDAE | null | CCNc1cncc(C(=O)N[C@H](C)c2cnsc2)n1 | true | CCCC1CCCC(C(C)CC(C)C2CCCC2)C1 | O=C(NCc1cnsc1)c1cnccn1 | 277.353 | 74.1909 | 1.8559 | 6 | 2 |
CCCN[C@@H]1COC[C@@H]1C(=O)N[C@H](C)[C@H]1CCCCO1 | 379,302,458 | QEJKJQZMOPTFNT-XJFOESAGSA-N | 284.4 | 1.075 | 0 | 10 | CDAE | null | CCCN[C@@H]1COC[C@@H]1C(=O)N[C@H](C)[C@H]1CCCCO1 | true | CCCCC1CCCC1C(C)CC(C)C1CCCCC1 | O=C(NCC1CCCCO1)C1CCOC1 | 284.4 | 77.5864 | 1.0748 | 4 | 2 |
CN(C[C@@H]1C[C@@H]1C(F)(F)F)c1ncc(F)c(=N)[nH]1 | 2,041,754,695 | HJUPASIXRXIQHD-WDSKDSINSA-N | 264.226 | 1.663 | 0 | 10 | CDAE | null | CN(C[C@@H]1C[C@@H]1C(F)(F)F)c1ncc(F)c(=N)[nH]1 | true | CC1CCC(C(C)CC2CC2C(C)(C)C)CC1C | N=c1ccnc(NCC2CC2)[nH]1 | 264.226 | 55.3224 | 1.66287 | 3 | 2 |
Cc1conc1CNC[C@H](O)CNC(=O)/C=C\C(C)(C)C | 1,320,199,854 | CRQAITAAEMKVME-FJOGCWAESA-N | 295.383 | 1.152 | 0 | 10 | CDAE | null | Cc1conc1CNC[C@H](O)CNC(=O)/C=C\C(C)(C)C | true | CC(CCCC1CCCC1C)CCC(C)CCC(C)(C)C | c1cnoc1 | 295.383 | 80.5582 | 1.15202 | 5 | 3 |
CCS(=O)(=O)C[C@](C)(CN)N1C[C@H]2C[C@@H](C1)C2(C)C | 2,229,175,055 | LCDJTGJSCNLSLN-SCRDCRAPSA-N | 288.457 | 1.116 | 0 | 10 | CDAE | null | CCS(=O)(=O)C[C@](C)(CN)N1C[C@H]2C[C@@H](C1)C2(C)C | true | CCC(C)(C)CC(C)(CC)C1CC2CC(C1)C2(C)C | C1NCC2CC1C2 | 288.457 | 78.7382 | 1.1164 | 4 | 1 |
CC[C@@H](CCO)S[C@@H]1CN(C(C)(C)C)C[C@H]1O | 2,251,302,701 | QQFSNKJESZWPAZ-QJPTWQEYSA-N | 261.431 | 1.724 | 0 | 10 | CDAE | null | CC[C@@H](CCO)S[C@@H]1CN(C(C)(C)C)C[C@H]1O | true | CCCC(CC)CC1CC(C(C)(C)C)CC1C | C1CCNC1 | 261.431 | 74.4936 | 1.7242 | 4 | 2 |
CC(C)(CCN)C(=O)NC[C@H]1CC[C@H](CC(=O)O)CC1 | 2,190,152,711 | UQOFKTHJRNZXOV-HAQNSBGRSA-N | 284.4 | 1.759 | 0 | 10 | CDAE | null | CC(C)(CCN)C(=O)NC[C@H]1CC[C@H](CC(=O)O)CC1 | true | CCCC(C)(C)C(C)CCC1CCC(CC(C)C)CC1 | C1CCCCC1 | 284.4 | 78.1629 | 1.7587 | 3 | 3 |
COc1c(F)cc(C[C@@H](O)[C@@H]2C[C@H]2[C@H](C)N)cc1F | 2,337,963,499 | DHZCBGSHLWETHE-UFAOYGAJSA-N | 271.307 | 1.86 | 0 | 10 | CDAE | null | COc1c(F)cc(C[C@@H](O)[C@@H]2C[C@H]2[C@H](C)N)cc1F | true | CCC1C(C)CC(CC(C)C2CC2C(C)C)CC1C | c1ccc(CCC2CC2)cc1 | 271.307 | 67.8672 | 1.8601 | 3 | 2 |
CC1(C)CN(C(=O)Cn2cncc2C(=O)O)C1(C)C | 1,970,206,233 | CIQGGUVUZFLNPD-UHFFFAOYSA-N | 265.313 | 1.228 | 0 | 10 | CDAE | null | CC1(C)CN(C(=O)Cn2cncc2C(=O)O)C1(C)C | true | CC(C)C1CCCC1CC(C)C1CC(C)(C)C1(C)C | O=C(Cn1ccnc1)N1CCC1 | 265.313 | 68.7593 | 1.2283 | 4 | 1 |
CO[C@H]1CCCN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)C1 | 1,970,513,276 | LPCGQJAOZGCEMC-UHXUPSOCSA-N | 252.358 | 1.141 | 0 | 10 | CDAE | null | CO[C@H]1CCCN(C(=O)[C@]2(N)CCC[C@@H]3C[C@@H]32)C1 | true | CCC1CCCC(C(C)C2(C)CCCC3CC32)C1 | O=C(C1CCCC2CC21)N1CCCCC1 | 252.358 | 68.9774 | 1.1413 | 3 | 1 |
CN[C@@H](CN1C[C@H]2COC[C@@H](C2)C1)[C@]1(C)CC1(F)F | 2,138,750,366 | VSJVLUCYQODXJX-CYDGBPFRSA-N | 274.355 | 1.588 | 0 | 10 | CDAE | null | CN[C@@H](CN1C[C@H]2COC[C@@H](C2)C1)[C@]1(C)CC1(F)F | true | CCC(CC1CC2CCCC(C2)C1)C1(C)CC1(C)C | C1CC1CCN1CC2COCC(C2)C1 | 274.355 | 69.3747 | 1.588 | 3 | 1 |
CN([C@@H]1CN[C@]2(CCOC2)C1)[C@@H]1CCCSC1 | 1,949,556,643 | ISBYULPZRRORAB-FRRDWIJNSA-N | 256.415 | 1.335 | 0 | 10 | CDAE | null | CN([C@@H]1CCCSC1)[C@@H]1CN[C@]2(CCOC2)C1 | false | CC(C1CCCCC1)C1CCC2(CCCC2)C1 | C1CSCC(NC2CNC3(CCOC3)C2)C1 | 256.415 | 72.6847 | 1.3348 | 4 | 1 |
CC(C)[C@H]1NC(=O)CCN([C@H]2C[C@H](C)O[C@H](C)C2)C1=O | 724,502,665 | FWTNRAAOUBUMOR-GFQSEFKGSA-N | 282.384 | 1.316 | 0 | 10 | CDAE | null | CC(C)[C@H]1NC(=O)CCN([C@@H]2C[C@@H](C)O[C@@H](C)C2)C1=O | false | CC1CC(C)CC(C2CCC(C)CC(C(C)C)C2C)C1 | O=C1CCN(C2CCOCC2)C(=O)CN1 | 282.384 | 76.1297 | 1.3155 | 3 | 1 |
CO[C@@H]1C[C@@H]2C[C@@](N)(c3cccc4ccnn34)C[C@H]21 | 2,133,878,821 | QPXKINNLZAYXLJ-OPQSFPLASA-N | 257.337 | 1.933 | 0 | 10 | CDAE | null | CO[C@@H]1C[C@@H]2C[C@@](N)(c3cccc4ccnn34)C[C@H]21 | true | CCC1CC2CC(C)(C3CCCC4CCCC43)CC12 | c1cc(C2CC3CCC3C2)n2nccc2c1 | 257.337 | 72.6854 | 1.9332 | 4 | 1 |
NC(=O)[C@]1(NC2CC2)CC[C@H](SC[C@H]2CCCN2)C1 | 2,265,241,556 | CRJVCTMAAIJNAN-DYEKYZERSA-N | 283.441 | 1 | 0 | 10 | CDAE | null | NC(=O)[C@]1(NC2CC2)CC[C@H](SC[C@H]2CCCN2)C1 | true | CC(C)C1(CC2CC2)CCC(CCC2CCCC2)C1 | C1CNC(CSC2CCC(NC3CC3)C2)C1 | 283.441 | 79.2048 | 1.0002 | 4 | 3 |
CC(C)C[C@H]1CCN(S(=O)(=O)C[C@H]2CCCCN2)C1 | 307,817,033 | RSHVNZBAXCMYDE-ZIAGYGMSSA-N | 288.457 | 1.826 | 0 | 10 | CDAE | null | CC(C)C[C@H]1CCN(S(=O)(=O)C[C@H]2CCCCN2)C1 | true | CC(C)CC1CCC(C(C)(C)CC2CCCCC2)C1 | O=S(=O)(CC1CCCCN1)N1CCCC1 | 288.457 | 78.5635 | 1.8263 | 3 | 1 |
CC[C@H]1OCC[C@H]1CNCc1cnsc1C(=O)O | 2,053,113,210 | SHUGPPZKUQBNLV-WCBMZHEXSA-N | 270.354 | 1.746 | 0 | 10 | CDAE | null | CC[C@H]1OCC[C@H]1CNCc1cnsc1C(=O)O | true | CCC1CCCC1CCCC1CCCC1C(C)C | c1nscc1CNCC1CCOC1 | 270.354 | 68.918 | 1.746 | 5 | 2 |
CC[C@@H]1C[C@H](NC(=O)NCCCc2ncn(C)n2)CCO1 | 645,469,575 | SGCLLEFJTJGGDY-VXGBXAGGSA-N | 295.387 | 1.005 | 0 | 10 | CDAE | null | CC[C@@H]1C[C@H](NC(=O)NCCCc2ncn(C)n2)CCO1 | true | CCC1CCCC(CC(C)CCCCC2CCC(C)C2)C1 | O=C(NCCCc1nc[nH]n1)NC1CCOCC1 | 295.387 | 78.9114 | 1.0045 | 5 | 2 |
O=C(NCCSC(F)(F)F)[C@@]12CC[C@@H](C1)NC2 | 2,301,418,888 | FZSIQTIKOWAJDQ-CBAPKCEASA-N | 268.304 | 1.498 | 0 | 10 | CDAE | null | O=C(NCCSC(F)(F)F)[C@@]12CC[C@@H](C1)NC2 | true | CC(CCCCC(C)(C)C)C12CCC(CC1)C2 | C1CC2CC1CN2 | 268.304 | 59.5974 | 1.4977 | 3 | 2 |
CS(=O)(=O)C[C@H]1CCCCN1CCc1ccccn1 | 451,663,415 | WUVZVEDKCRITDC-CQSZACIVSA-N | 282.409 | 1.523 | 0 | 10 | CDAE | null | CS(=O)(=O)C[C@H]1CCCCN1CCc1ccccn1 | true | CC(C)(C)CC1CCCCC1CCC1CCCCC1 | c1ccc(CCN2CCCCC2)nc1 | 282.409 | 76.8638 | 1.5232 | 4 | 0 |
N[C@@]12CCC[C@@H]1CN(c1cnc(C(F)(F)F)cn1)C2 | 1,893,669,684 | IAWXCDZXTDQLBT-LDYMZIIASA-N | 272.274 | 1.813 | 0 | 10 | CDAE | null | N[C@@]12CCC[C@@H]1CN(c1cnc(C(F)(F)F)cn1)C2 | true | CC(C)(C)C1CCC(C2CC3CCCC3(C)C2)CC1 | c1cnc(N2CC3CCCC3C2)cn1 | 272.274 | 63.5064 | 1.813 | 4 | 1 |
CCN(CCCO)CCNC(=O)C[C@H]1CCC(F)(F)C1 | 1,442,675,477 | GXQYWIRRACYJNT-GFCCVEGCSA-N | 292.37 | 1.632 | 0 | 10 | CDAE | null | CCN(CCCO)CCNC(=O)C[C@H]1CCC(F)(F)C1 | true | CCCCC(CC)CCCC(C)CC1CCC(C)(C)C1 | C1CCCC1 | 292.37 | 73.7315 | 1.6324 | 3 | 2 |
CN(CCn1cc(-c2ccc(N)cc2)nn1)C1CC1 | 1,879,352,295 | BMFAAYKLGJEPCZ-UHFFFAOYSA-N | 257.341 | 1.622 | 0 | 10 | CDAE | null | CN(CCn1cc(-c2ccc(N)cc2)nn1)C1CC1 | true | CC1CCC(C2CCC(CCC(C)C3CC3)C2)CC1 | c1ccc(-c2cn(CCNC3CC3)nn2)cc1 | 257.341 | 75.5224 | 1.6215 | 5 | 1 |
CNC(=O)C[S@](=N)(=O)Cc1ccsc1Cl | 1,917,949,886 | XSBJDTLNOCSYRS-OAHLLOKOSA-N | 266.775 | 1.694 | 0 | 10 | CDAE | null | CNC(=O)C[S@](=N)(=O)Cc1ccsc1Cl | true | CCC(C)CC(C)(C)CC1CCCC1C | c1ccsc1 | 266.775 | 62.8288 | 1.69427 | 4 | 2 |
CCOC1([C@H](CN)N(C)C[C@H]2C[C@H]2C2CC2)CC1 | 2,034,070,974 | SMSVFXBEBZMBTG-RDBSUJKOSA-N | 252.402 | 1.861 | 0 | 10 | CDAE | null | CCOC1([C@H](CN)N(C)C[C@H]2C[C@H]2C2CC2)CC1 | true | CCCC1(C(CC)C(C)CC2CC2C2CC2)CC1 | C1CC1CNCC1CC1C1CC1 | 252.402 | 73.3844 | 1.8607 | 3 | 1 |
CCCCN[C@H](CCNC(=O)[C@]1(C)CCNC1=O)C(C)C | 1,283,456,322 | AHJGKYYKVYNZJM-CJNGLKHVSA-N | 297.443 | 1.433 | 0 | 10 | CDAE | null | CCCCN[C@H](CCNC(=O)[C@]1(C)CCNC1=O)C(C)C | true | CCCCCC(CCCC(C)C1(C)CCCC1C)C(C)C | O=C1CCCN1 | 297.443 | 84.8971 | 1.4332 | 3 | 3 |
C1Cc2nnc(C3CCN(CC[C@@H]4CCOC4)CC3)n2C1 | 682,152,410 | SHTQTVIJWXPRFX-CYBMUJFWSA-N | 290.411 | 1.83 | 0 | 10 | CDAE | null | C1Cc2nnc(C3CCN(CC[C@@H]4CCOC4)CC3)n2C1 | true | C1CCC(CCC2CCC(C3CCC4CCCC43)CC2)C1 | C1Cc2nnc(C3CCN(CCC4CCOC4)CC3)n2C1 | 290.411 | 80.301 | 1.8303 | 5 | 0 |
O=C(CC[C@H]1CCCN1)N1CC(CC(F)(F)F)C1 | 2,034,854,834 | ASNJKVXIHPQKNJ-SNVBAGLBSA-N | 264.291 | 1.929 | 0 | 10 | CDAE | null | O=C(CC[C@H]1CCCN1)N1CC(CC(F)(F)F)C1 | true | CC(CCC1CCCC1)C1CC(CC(C)(C)C)C1 | O=C(CCC1CCCN1)N1CCC1 | 264.291 | 61.0007 | 1.9294 | 2 | 1 |
N[C@@H](CC(=O)N[C@@H]1CCCN(C2CCC2)C1)C(F)F | 2,116,443,068 | NFLREVAVBJJRQT-KOLCDFICSA-N | 275.343 | 1.102 | 0 | 10 | CDAE | null | N[C@@H](CC(=O)N[C@@H]1CCCN(C2CCC2)C1)C(F)F | true | CC(CC1CCCC(C2CCC2)C1)CC(C)C(C)C | C1CCN(C2CCC2)CC1 | 275.343 | 68.9731 | 1.102 | 3 | 2 |
CCCN1C(=O)NC(=N)[C@]12CCCN[C@@H]2C(F)(F)F | 2,344,077,447 | RCIGKPJQPONJLF-OIBJUYFYSA-N | 278.278 | 1.452 | 0 | 10 | CDAE | null | CCCN1C(=O)NC(=N)[C@]12CCCN[C@@H]2C(F)(F)F | true | CCCC1C(C)CC(C)C12CCCCC2C(C)(C)C | N=C1NC(=O)NC12CCCNC2 | 278.278 | 63.0661 | 1.45197 | 3 | 3 |
Cn1cnc2cccc(NC(=O)[C@@]3(C)CCNC3)c21 | 2,127,732,364 | MPWRHQAWOMGLOD-AWEZNQCLSA-N | 258.325 | 1.511 | 0 | 10 | CDAE | null | Cn1cnc2cccc(NC(=O)[C@@]3(C)CCNC3)c21 | true | CC1CCC2CCCC(CC(C)C3(C)CCCC3)C12 | O=C(Nc1cccc2nc[nH]c12)C1CCNC1 | 258.325 | 74.9374 | 1.5114 | 4 | 2 |
CCC[C@@H](N)[C@H](CO)N(C)CC1CC(C2CC2)C1 | 2,050,150,510 | WJOSCCDDKYXTKH-AXVKAWJUSA-N | 254.418 | 1.843 | 0 | 10 | CDAE | null | CCC[C@@H](N)[C@H](CO)N(C)CC1CC(C2CC2)C1 | true | CCCC(C)C(CC)C(C)CC1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 254.418 | 75.3252 | 1.8427 | 3 | 2 |
CO[C@H](C)CC[C@](C)(OCC(=O)O)[C@@H](N)C(C)C | 2,262,188,882 | WVBLIFIKPFIQHN-WXHSDQCUSA-N | 261.362 | 1.645 | 0 | 10 | CDAE | null | CO[C@H](C)CC[C@](C)(OCC(=O)O)[C@@H](N)C(C)C | true | CCC(C)CCC(C)(CCC(C)C)C(C)C(C)C | 261.362 | 70.5112 | 1.6447 | 4 | 2 | |
C[C@H](CO)CC1CN([C@@H]2CCC[C@@H](S(C)(=O)=O)C2)C1 | 2,230,521,783 | ODRLHJQFSARDAD-IACUBPJLSA-N | 289.441 | 1.293 | 0 | 10 | CDAE | null | C[C@H](CO)CC1CN([C@@H]2CCC[C@@H](S(C)(=O)=O)C2)C1 | true | CCC(C)CC1CC(C2CCCC(C(C)(C)C)C2)C1 | C1CCC(N2CCC2)CC1 | 289.441 | 76.8176 | 1.2925 | 4 | 1 |
CCCCCC(=O)N1CC[C@H](NCc2nc(CC)no2)C1 | 1,480,105,136 | FYYCHGVUZDYOAY-LBPRGKRZSA-N | 294.399 | 1.903 | 0 | 10 | CDAE | null | CCCCCC(=O)N1CC[C@H](NCc2nc(CC)no2)C1 | true | CCCCCC(C)C1CCC(CCC2CCC(CC)C2)C1 | c1noc(CNC2CCNC2)n1 | 294.399 | 79.6427 | 1.9028 | 5 | 1 |
FC(F)(CN[C@H]1CCNC12CCC2)C1CCOCC1 | 2,128,938,659 | YZZIITTXXLFVCO-LBPRGKRZSA-N | 274.355 | 1.923 | 0 | 10 | CDAE | null | FC(F)(CN[C@H]1CCNC12CCC2)C1CCOCC1 | true | CC(C)(CCC1CCCC12CCC2)C1CCCCC1 | C1CC2(C1)NCCC2NCCC1CCOCC1 | 274.355 | 69.4824 | 1.9225 | 3 | 2 |
O=C(NC12CCC(CC1)CC2)[C@@H]1C[C@@H]2OCC[C@H]2N1 | 2,128,473,710 | LYPUMHYKCFTGER-NRYGQCTKSA-N | 264.369 | 1.345 | 0 | 10 | CDAE | null | O=C(NC12CCC(CC1)CC2)[C@@H]1C[C@@H]2OCC[C@H]2N1 | true | CC(CC12CCC(CC1)CC2)C1CC2CCCC2C1 | O=C(NC12CCC(CC1)CC2)C1CC2OCCC2N1 | 264.369 | 71.7514 | 1.3448 | 3 | 2 |
C[C@H]1CSCCN1C(=O)N1CC[C@@](C)(C(=O)O)C1 | 70,223,179 | CIHIXNFMZCNPGW-JOYOIKCWSA-N | 272.37 | 1.34 | 0 | 10 | CDAE | null | C[C@H]1CSCCN1C(=O)N1CC[C@@](C)(C(=O)O)C1 | true | CC1CCCCC1C(C)C1CCC(C)(C(C)C)C1 | O=C(N1CCCC1)N1CCSCC1 | 272.37 | 70.8218 | 1.3403 | 3 | 1 |
CCCCNC(=O)NCC[C@H]1CN2CCC1CC2 | 2,033,921,054 | ORGPDPGQBPOTDA-ZDUSSCGKSA-N | 253.39 | 1.818 | 0 | 10 | CDAE | null | CCCCNC(=O)NCC[C@H]1CN2CCC1CC2 | true | CCCCCC(C)CCCC1CC2CCC1CC2 | C1CN2CCC1CC2 | 253.39 | 73.5804 | 1.8176 | 2 | 2 |
CSCCS(=O)(=O)N1CC[C@@H](CN2CCCC2)C1 | 2,053,723,111 | SQMLIOSQLPQFEY-LBPRGKRZSA-N | 292.47 | 1.097 | 0 | 10 | CDAE | null | CSCCS(=O)(=O)N1CC[C@@H](CN2CCCC2)C1 | true | CCCCC(C)(C)C1CCC(CC2CCCC2)C1 | C1CCN(CC2CCNC2)C1 | 292.47 | 77.5228 | 1.0969 | 4 | 0 |
CCN[C@H](c1nnc(C)n1C1CC1)[C@H]1COC[C@H]1C | 703,160,070 | CZKIIJAGAKYNFX-ICCXJUOJSA-N | 264.373 | 1.855 | 0 | 10 | CDAE | null | CCN[C@H](c1nnc(C)n1C1CC1)[C@H]1COC[C@H]1C | true | CCCC(C1CCCC1C)C1CCC(C)C1C1CC1 | c1nnc(CC2CCOC2)n1C1CC1 | 264.373 | 72.9207 | 1.85452 | 5 | 1 |
CCCn1ncnc1[C@H](O)[C@@H](N)CCC1(F)CCC1 | 2,140,623,843 | FFWRSABSNJJVRC-WDEREUQCSA-N | 270.352 | 1.721 | 0 | 10 | CDAE | null | CCCn1ncnc1[C@H](O)[C@@H](N)CCC1(F)CCC1 | true | CCCC1CCCC1C(C)C(C)CCC1(C)CCC1 | c1n[nH]c(CCCCC2CCC2)n1 | 270.352 | 70.1722 | 1.7212 | 5 | 2 |
O=C(NC1CCCCC1)N1C[C@H]2C[C@H](O)C[C@H]2C1 | 2,065,402,174 | JDNILPGKMWVRDV-PJXYFTJBSA-N | 252.358 | 1.731 | 0 | 10 | CDAE | null | O=C(NC1CCCCC1)N1C[C@H]2C[C@H](O)C[C@H]2C1 | true | CC1CC2CC(C(C)CC3CCCCC3)CC2C1 | O=C(NC1CCCCC1)N1CC2CCCC2C1 | 252.358 | 69.1985 | 1.7314 | 2 | 2 |
COCCNC(=S)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1O2 | 386,789,800 | MTNGSAIXEAWMRR-CHWFTXMASA-N | 258.387 | 1.053 | 0 | 10 | CDAE | null | COCCNC(=S)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1O2 | true | CCCCCC(C)CC(C)C1CC2CCC1C2 | C1CC2CCC1O2 | 258.387 | 71.0764 | 1.0529 | 3 | 2 |
C[C@H]1CNC[C@@H](C)CN1Cc1nnc2ccccn12 | 2,112,169,156 | AYWILRVBBNCODJ-NEPJUHHUSA-N | 259.357 | 1.159 | 0 | 10 | CDAE | null | C[C@@H]1CNC[C@H](C)N(Cc2nnc3ccccn23)C1 | false | CC1CCCC(C)C(CC2CCC3CCCCC32)C1 | c1ccn2c(CN3CCCNCC3)nnc2c1 | 259.357 | 74.8927 | 1.1591 | 5 | 1 |
CSCCCCNC(=O)c1cnc(C2CC2)nc1O | 900,760,148 | RRGSBPPYQDVLGK-UHFFFAOYSA-N | 281.381 | 1.933 | 0 | 10 | CDAE | null | CSCCCCNC(=O)c1cnc(C2CC2)nc1O | true | CCCCCCCC(C)C1CCC(C2CC2)CC1C | c1cnc(C2CC2)nc1 | 281.381 | 75.621 | 1.9326 | 5 | 2 |
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