Internal ID stringlengths 4 7 | SMILES stringlengths 16 92 | log Solubility float64 -1 2.18 |
|---|---|---|
Mol3425 | COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1 | -0.39794 |
Mol3426 | Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1 | 1.490239 |
Mol3427 | NC(=O)c1sc2cc(F)ccc2c1Cl | -0.30103 |
Mol3428 | c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1 | -1 |
Mol3429 | Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] | 1.476397 |
Mol3430 | CN(C)S(=O)(=O)Nc1ccc2sncc2c1 | 1.729165 |
Mol3431 | O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1 | 1.765072 |
Mol3432 | N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl | 1.495544 |
Mol3433 | N#Cc1cc(-c2ccccc2)sc1N | 0.477121 |
Mol3434 | CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12 | 1.726075 |
Mol3435 | COc1ccc(CN(C)C(=O)C2(C#N)CCC2)cc1 | 1.752663 |
Mol3436 | COc1nc(C#N)c(N2CCOCC2)o1 | 1.647481 |
Mol3437 | CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1 | 1.941014 |
Mol3438 | O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1 | 1.233757 |
Mol3439 | c1ccc2[nH]c(C3CCNCC3)nc2c1 | 1.750354 |
Mol3440 | Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1 | 1.64914 |
Mol3441 | Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1 | 1.841359 |
Mol3442 | NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1 | 1.613313 |
Mol3443 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 | -0.69897 |
Mol3444 | COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1 | -0.408935 |
Mol3445 | Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1 | 0.282169 |
Mol3446 | CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21 | 1.728435 |
Mol3447 | CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1 | -0.366532 |
Mol3448 | CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O | -0.823909 |
Mol3449 | CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1 | -0.167491 |
Mol3450 | O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1 | 1.62634 |
Mol3451 | Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 | -0.070581 |
Mol3452 | O=C(Nc1nc2ccccc2[nH]1)c1cccnc1 | -0.69897 |
Mol3453 | Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21 | -0.522879 |
Mol3454 | Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21 | 0.763428 |
Mol3455 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | 0.217484 |
Mol3456 | O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1 | 0.041393 |
Mol3457 | COc1ccc(-c2csc(CC(N)=O)n2)cc1Br | 1.57461 |
Mol3458 | N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1 | 1.659821 |
Mol3459 | CSCc1noc(COc2ccc(F)cc2F)n1 | 1.238046 |
Mol3460 | COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1 | -0.136677 |
Mol3461 | CN(Cc1cnccn1)C(=O)c1cc(-c2ccc(F)cc2)on1 | 1.203848 |
Mol3462 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 0.571126 |
Mol3463 | O=C(COc1ccc(F)cc1F)N1CCNC1=O | 1.986861 |
Mol3464 | NC(=O)Cn1nnc(-c2ccccc2F)n1 | 1.062582 |
Mol3465 | O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1 | 1.468347 |
Mol3466 | CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12 | -0.327902 |
Mol3467 | COC(=O)Nc1nc2ccccc2[nH]1 | 0.905796 |
Mol3468 | N#CCCn1nc(C(F)(F)F)cc1O | 1.363988 |
Mol3469 | COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1 | 1.440279 |
Mol3470 | O=C(Nc1ccc(-c2nnn[nH]2)cc1)c1cc(COc2ccc(F)cc2)on1 | 1.214049 |
Mol3471 | CN(Cc1cccc(C#N)c1)C(=O)CC(C)(C)C | 1.476397 |
Mol3472 | Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O | 1.698188 |
Mol3473 | Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1 | 0.845098 |
Mol3474 | COc1cc(C#N)ccc1Oc1nc2ccccc2o1 | 0.939519 |
Mol3475 | Cc1cc(C(=O)O)c2ccc(F)cc2n1 | 1.394452 |
Mol3476 | Cc1ccccc1N(CC(=O)O)S(C)(=O)=O | 1.649919 |
Mol3477 | C#CCNC(=O)c1ccc(OC)c(OC)c1 | 1.429752 |
Mol3478 | Nc1ccc(N2C(=O)CCCC2=O)cc1 | 1.447158 |
Mol3479 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(C(=O)C=C4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]43C)C2C1 | 1.803116 |
Mol3480 | CS(=O)(=O)NCCc1ccc2c(c1)OCCO2 | 1.507586 |
Mol3481 | CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O | -0.522879 |
Mol3482 | O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12 | -0.346787 |
Mol3483 | O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl | -0.259637 |
Mol3484 | CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O | -0.004365 |
Mol3485 | CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2 | 0.281033 |
Mol3486 | Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21 | -0.886057 |
Mol3487 | Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1 | -0.49485 |
Mol3488 | N#CCn1c(C(=O)O)cc2ccccc21 | 1.618153 |
Mol3489 | NC(=O)Cn1nnc(-c2ccccc2)n1 | 1.041393 |
Mol3490 | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | -0.327902 |
Mol3491 | CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1 | -0.677781 |
Mol3492 | COc1cc(OCc2ccccn2)ccc1/C=C/c1cc(/C=C/c2ccc3cc[nH]c3c2)[nH]n1 | -0.21467 |
Mol3493 | Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1 | 1.720449 |
Mol3494 | CCc1noc(COc2c(C)ccnc2Cl)n1 | 1.366983 |
Mol3495 | CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1 | 0.600973 |
Mol3496 | Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12 | 1.786751 |
Mol3497 | CN1CC(=O)N(CCOc2ccccc2)C1=O | 1.362671 |
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