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large_string | formula
large_string | NumHDonors
int64 | NumHAcceptors
int64 | MolLogP
float64 | NumHeteroatoms
int64 | RingCount
int64 | NumRotatableBonds
int64 | NumAromaticBonds
int64 | NumAcidGroups
int64 | NumBasicGroups
int64 | Apol
float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
Cn1nc(nn1)NC(=O)N2CC[NH+](CC2)C3CCCCC3
|
C13H24N7O+
| 2 | 5 | -0.7248 | 8 | 3 | 2 | 5 | 2 | 1 | 47.385032 |
C=CCC[NH2+][C@H]1C[C@@H](C12CCC2)NC(=O)c3c(=O)[nH]c(=O)[nH]n3
|
C15H22N5O3+
| 4 | 4 | -1.3613 | 8 | 3 | 6 | 6 | 0 | 1 | 48.975446 |
Cc1c(ocn1)C(=O)N[C@@H]2C[NH+](C[C@@H]2n3ccnn3)CC=C
|
C14H19N6O2+
| 2 | 6 | -1.00128 | 8 | 3 | 5 | 10 | 0 | 1 | 45.513067 |
Cc1ccc(cn1)OCc2cccc(c2)C(=O)N[C@@H]3CC[NH2+]C[C@H]3C
|
C20H26N3O2+
| 2 | 3 | 1.67062 | 5 | 3 | 5 | 12 | 0 | 1 | 57.440618 |
C[C@H](CC(=O)N)N(C)c1nnc(n1CC2(CCC2)S(=O)C)c3ccc(cc3)C(C)(C)C
|
C23H35N5O2S
| 1 | 6 | 3.2439 | 8 | 3 | 8 | 11 | 0 | 0 | 73.821755 |
CCn1ncc(n1)C(=O)NC[C@H]2COCC[NH+]2Cc3nnn(n3)C
|
C13H22N9O2+
| 2 | 9 | -2.9648 | 11 | 3 | 6 | 10 | 2 | 1 | 49.053446 |
C[C@@H]1C[NH+](C[C@H](C1NC(=O)[C@@H]2C[NH2+]CCOC2)C)Cc3ccccc3
|
C20H33N3O2+2
| 3 | 2 | -0.9481 | 5 | 3 | 4 | 6 | 0 | 2 | 62.108169 |
C[C@@H]1C(=O)N(NC(=[NH+]1)C(=O)N[C@H](C)COC)c2ccccc2
|
C15H21N4O3+
| 3 | 4 | -1.4435 | 7 | 2 | 5 | 6 | 0 | 2 | 47.208653 |
CCS(=O)CCn1c(nnc1N2CCO[C@H](C2)c3cnn(c3)C)COc4ccc(cc4)Cl
|
C21H27ClN6O3S
| 0 | 9 | 2.5905 | 11 | 4 | 9 | 16 | 0 | 0 | 69.049411 |
CN(C)C(=O)c1cccc(c1)OC[C@@H](COc2ccccc2CC=C)O
|
C21H25NO4
| 1 | 4 | 2.9356 | 5 | 2 | 9 | 12 | 0 | 0 | 57.937825 |
C[C@@H]1C[NH+](C[C@H]1CNC(=O)C2CCC2)CC(=O)N(C)C(C)C
|
C17H32N3O2+
| 2 | 2 | -0.0797 | 5 | 2 | 6 | 0 | 0 | 1 | 56.161376 |
COc1cc(ccc1C[NH+]2CC[C@H](C2)NC(=O)[C@@]34CCC[C@@H]3C4)Cl
|
C19H26ClN2O2+
| 2 | 2 | 1.8122 | 5 | 4 | 5 | 6 | 0 | 1 | 56.760618 |
Cc1ccccc1[C@H](C)[NH2+]C[C@H]2CN(CCCO2)C(=O)OC(C)(C)C
|
C20H33N2O3+
| 1 | 3 | 2.64542 | 5 | 2 | 4 | 6 | 0 | 1 | 61.810169 |
CC[C@@H](c1ccccc1OC(F)F)[NH2+][C@H](C)C(=O)NC(=O)N
|
C14H20F2N3O3+
| 3 | 3 | 0.8859 | 8 | 1 | 7 | 6 | 0 | 1 | 44.79586 |
Cn1c(c(cn1)C(=O)NCC[C@@H]2CCN(C2)C(=O)c3ccncn3)N
|
C16H21N7O2
| 2 | 7 | 0.0745 | 9 | 3 | 5 | 11 | 0 | 0 | 51.466653 |
Cc1c(cccc1C#N)Cc2nnc(n2CC(=C)C)N3CC[C@@H]4[C@H](C3)CCCO4
|
C23H29N5O
| 0 | 6 | 3.6304 | 6 | 4 | 5 | 11 | 0 | 0 | 66.118997 |
CN1C(=O)[C@H](CC1)[NH2+][C@H]2C[C@@H](C2)NC(=O)[C@H]3C4(C3)CCCC4
|
C17H28N3O2+
| 2 | 2 | 0.008 | 5 | 4 | 4 | 0 | 0 | 1 | 53.494204 |
CC(=O)c1ccc(cc1N2CCc3cccc(c3C2)C(=O)OC)c4n[n-]nn4
|
C20H18N5O3-
| 0 | 7 | 2.0477 | 8 | 4 | 4 | 17 | 3 | 0 | 55.108274 |
Cc1c(scn1)C(=O)N[C@@H]2CCCN([C@H]2C)C(=O)Cn3cnnn3
|
C14H19N7O2S
| 1 | 8 | 0.24752 | 10 | 3 | 4 | 10 | 2 | 0 | 49.513067 |
CNC(=O)NCC(=O)N1CCC[C@@H]1CNc2c3c(ccs3)ncn2
|
C15H20N6O2S
| 3 | 6 | 1.0232 | 9 | 3 | 5 | 10 | 0 | 0 | 50.83986 |
Cc1c(nc(o1)C)C[NH2+]C[C@H]2CCC[C@H]2NC(=O)c3ccc[nH]3
|
C17H25N4O2+
| 3 | 3 | 1.28164 | 6 | 3 | 6 | 10 | 0 | 1 | 52.593825 |
C[C@@H]1CCO[C@@H]1C(=O)N2CCC[C@H](C2)NC(=O)c3cn(nn3)C(C)C
|
C17H27N5O3
| 1 | 6 | 1.0048 | 8 | 3 | 4 | 5 | 0 | 0 | 55.829411 |
Cc1csc(n1)[C@H](C2CC2)NC(=O)N[C@H]3Cc4ccccc4OC3
|
C18H21N3O2S
| 2 | 4 | 3.20552 | 6 | 4 | 4 | 11 | 0 | 0 | 53.486653 |
C[C@H]1COC(CN1c2nnc(n2Cc3ccccc3C[NH+](C)C(C)C)c4cnn(c4)C)(C)C
|
C25H38N7O+
| 1 | 7 | 2.1537 | 8 | 4 | 7 | 16 | 0 | 1 | 77.840134 |
COC(=O)c1cc(ccc1NC(=O)C(=O)N[C@@H]2COc3ccccc3[C@H]2O)F
|
C19H17FN2O6
| 3 | 6 | 1.1616 | 9 | 3 | 3 | 12 | 0 | 0 | 52.344481 |
c1ccc2c(c1)CC[C@H]2n3c(=O)cc([nH]3)c4ccncc4
|
C17H15N3O
| 1 | 3 | 2.774 | 4 | 4 | 2 | 17 | 0 | 0 | 44.023895 |
CC[C@H](C)c1nnc(n1C[C@H](c2ccsc2)[NH+](C)C)N3CCO[C@H](C3)c4ccccc4
|
C24H34N5OS+
| 1 | 6 | 3.3168 | 7 | 4 | 8 | 16 | 0 | 1 | 74.112962 |
CC[C@@H]1c2ccccc2CN1C(=O)C(=O)N[C@H]3CCCN(C3)S(=O)(=O)C
|
C18H25N3O4S
| 1 | 4 | 1.0201 | 8 | 3 | 3 | 6 | 0 | 0 | 57.757825 |
CC[C@@H](C)NC(=O)c1ccc(c(c1)C)NC(=O)N(C)Cc2cscn2
|
C18H24N4O2S
| 2 | 4 | 3.64372 | 7 | 2 | 6 | 11 | 0 | 0 | 56.587032 |
Cc1c(cccn1)C[NH+]2CC[C@@H]([C@H]2C)NC(=O)c3cn(nn3)[C@@H]4CCOC4
|
C19H27N6O2+
| 2 | 6 | -0.08138 | 8 | 4 | 5 | 11 | 0 | 1 | 59.647411 |
Cc1c(c(on1)Cl)CC(=O)Nc2ccccc2N3C[C@@H](O[C@H](C3)C)C
|
C18H22ClN3O3
| 1 | 5 | 3.43122 | 7 | 3 | 4 | 11 | 0 | 0 | 54.235446 |
C[NH+](CCn1cc(cn1)Br)Cc2ccc(c(c2)OC(F)F)OC
|
C15H19BrF2N3O2+
| 1 | 4 | 1.9705 | 8 | 2 | 8 | 11 | 0 | 1 | 48.137067 |
Cc1cc(oc1)C(=O)N2CCOC3(C2)C[NH+](C3)Cc4c(oc(n4)C)C
|
C18H24N3O4+
| 1 | 5 | 0.50276 | 7 | 4 | 3 | 10 | 0 | 1 | 54.191032 |
C[NH+](C)CC(=O)Nc1ccc(cc1)C2(CCC2)NC(=O)CN(Cc3ccccc3)C(=O)OC
|
C25H33N4O4+
| 3 | 4 | 1.5336 | 8 | 3 | 9 | 12 | 0 | 1 | 73.612169 |
Cc1c(cnn1C2CCCCC2)C(=O)NC[C@H]3COC4(O3)CCCCC4
|
C20H31N3O3
| 1 | 5 | 3.50232 | 6 | 4 | 4 | 5 | 0 | 0 | 61.576583 |
C[C@H](C(=O)N1[C@H]2CC[C@H]1C[NH+](CC2)Cc3cn(nn3)C)n4cccn4
|
C17H26N7O+
| 1 | 6 | -0.579 | 8 | 4 | 4 | 10 | 0 | 1 | 55.758618 |
CC[C@H]1CC[C@@H](CC1)C(=O)N(C[C@@H](O)C)C
|
C13H25NO2
| 1 | 2 | 2.042 | 3 | 1 | 4 | 0 | 0 | 0 | 42.253825 |
C[C@@H]1Cc2cc(cc(c2O1)OC)C(=O)N3CCC(CC3)(c4ccc(cc4)Cl)F
|
C22H23ClFNO3
| 0 | 3 | 4.773 | 6 | 4 | 3 | 12 | 0 | 0 | 60.299239 |
CCCn1c(c(c(n1)C)CN=NCc2ccccc2N(C)C)C
|
C18H27N5
| 0 | 5 | 4.12834 | 5 | 2 | 7 | 11 | 0 | 0 | 55.183411 |
CN(C[C@H]1CCC[C@@H]1O)C(=O)CCCC2CCOCC2
|
C16H29NO3
| 1 | 3 | 2.2027 | 4 | 2 | 6 | 0 | 0 | 0 | 51.002997 |
C=CCC[C@@H](CO)NC(=O)[C@H]1CCCC12OCCO2
|
C14H23NO4
| 2 | 4 | 0.9729 | 5 | 2 | 6 | 0 | 0 | 0 | 44.284239 |
CCOC(C)(C)Cn1c(nnc1N2C[C@@H]([C@@H](C2)NC(=O)OC(C)(C)C)C)c3cn(c4c3cccc4)C
|
C27H40N6O3
| 1 | 8 | 4.6013 | 9 | 4 | 7 | 15 | 0 | 0 | 83.19772 |
CCOC(=O)c1cc(c(nc1)Nc2cc(cnc2)C3CC3)Cl
|
C16H16ClN3O2
| 1 | 5 | 3.9277 | 6 | 3 | 5 | 12 | 0 | 0 | 45.912688 |
C[C@H]1CN(C[C@@H](O1)C)c2ccc(cc2F)CNC(=O)N(C)CCc3ccccc3F
|
C23H29F2N3O2
| 1 | 3 | 3.9625 | 7 | 3 | 6 | 12 | 0 | 0 | 65.834997 |
CCS(=O)(=O)CCN(C)c1nnc(n1CCn2c(nc3c2cccc3)C)[C@@H]4CCOC4
|
C21H30N6O3S
| 0 | 9 | 2.01122 | 10 | 4 | 9 | 15 | 0 | 0 | 68.86979 |
C[C@@H]1CN(C[C@H]1[NH2+]CCNS(=O)(=O)C)C(=O)C2(CC2)C3CC3
|
C15H28N3O3S+
| 2 | 3 | -0.8639 | 7 | 3 | 7 | 0 | 0 | 1 | 53.676204 |
Cc1cc(=O)[nH]cc1C(=O)N[C@@H](C)CCNC(=O)[C@@H](C)NC(=O)C
|
C16H24N4O4
| 4 | 4 | -0.16748 | 8 | 1 | 7 | 6 | 0 | 0 | 51.771032 |
CONC(=O)CCc1[nH]c(=O)c2ccccc2n1
|
C12H13N3O3
| 2 | 4 | 0.5333 | 6 | 2 | 4 | 11 | 0 | 0 | 35.494309 |
Cc1ncnc(c1)N[C@H]2CC[C@@H](CC2)NC(=O)CCn3ncc(c3)C
|
C18H26N6O
| 2 | 6 | 2.21954 | 7 | 3 | 6 | 11 | 0 | 0 | 56.418618 |
Cn1cc(c2c1ccc(c2)Br)C(=O)N3CC[C@@]4(C3)CCCN(C4)C(=O)c5ccsc5
|
C23H24BrN3O2S
| 0 | 4 | 4.7708 | 7 | 5 | 2 | 15 | 0 | 0 | 67.337032 |
CCOC1CC(C1)(C[NH2+][C@@H]2[C@H]3CCC[NH2+][C@@H]3C2(C)C)O
|
C16H32N2O2+2
| 3 | 2 | -0.7698 | 4 | 3 | 5 | 0 | 0 | 2 | 53.301376 |
Cc1ccc(cc1)[C@H](CC(=O)[O-])NC(=O)C(=O)NC2CC2
|
C15H17N2O4-
| 2 | 4 | -0.42908 | 6 | 2 | 5 | 6 | 1 | 0 | 43.143481 |
CC[C@H](C)[C@@H](C(=O)N)Nc1nccc(n1)C(=O)OC(C)(C)C
|
C15H24N4O3
| 2 | 6 | 1.7438 | 7 | 1 | 6 | 6 | 0 | 0 | 49.209032 |
C[C@H](C(=O)c1c(n(c(=O)n(c1=O)C)C)N)[NH+]2CC[C@H](C2)CNC(=O)OC(C)(C)C
|
C19H32N5O5+
| 3 | 8 | -1.3331 | 10 | 2 | 5 | 6 | 0 | 1 | 64.287376 |
C[NH+](CCNC(=O)OC[C@@H]1CCCO1)C2CC2
|
C12H23N2O3+
| 2 | 3 | -0.4313 | 5 | 2 | 6 | 0 | 0 | 1 | 41.062239 |
C[C@@H](c1ccc(cc1)SCCOC)NC(=O)[C@H]2CC23CCS(=O)(=O)CC3
|
C19H27NO4S2
| 1 | 5 | 2.8172 | 7 | 3 | 7 | 6 | 0 | 0 | 61.551411 |
CCCCC[C@@H](C[NH2+]CC(C)(C)c1c(cccn1)F)O
|
C16H28FN2O+
| 2 | 2 | 2.0029 | 4 | 1 | 9 | 6 | 0 | 1 | 50.389204 |
CCCc1c(cc(n1[C@H](C)CC)C#N)N
|
C12H19N3
| 1 | 3 | 2.86548 | 3 | 1 | 4 | 5 | 0 | 0 | 37.089067 |
C[C@@H](COC)NC(=O)/C(=c\1/n(c(=O)/c(=C/c2ccccc2OC)/s1)c3ccc(cc3)C(C)C)/C#N
|
C27H29N3O4S
| 1 | 7 | 2.68518 | 8 | 3 | 8 | 17 | 0 | 0 | 76.264997 |
Cc1ccc(cc1CC(=O)OC)NC(=S)Nc2cccc(c2)C(F)(F)F
|
C18H17F3N2O2S
| 2 | 3 | 4.53822 | 8 | 2 | 4 | 12 | 0 | 0 | 51.390481 |
COCCN(CCC#N)C(=O)c1cc2c(cc1Cl)NC(=O)C2
|
C15H16ClN3O3
| 1 | 4 | 1.83688 | 7 | 2 | 6 | 6 | 0 | 0 | 44.954688 |
c1cc(oc1)[C@H](C[NH2+]Cc2cc(ccc2O)F)N3CCCCC3
|
C18H24FN2O2+
| 2 | 3 | 2.4149 | 5 | 3 | 6 | 11 | 0 | 2 | 52.044032 |
C[C@@H](C(=O)N1CCOc2c1cc(cc2)Cl)OCC(C)C
|
C15H20ClNO3
| 0 | 3 | 3.1265 | 5 | 2 | 4 | 6 | 0 | 0 | 45.42186 |
C[C@H]1C[C@H](O[C@H]1C(=O)NC[C@H](CN2CCCC2=O)O)C
|
C14H24N2O4
| 2 | 4 | -0.1006 | 6 | 2 | 5 | 0 | 0 | 0 | 46.051032 |
CCn1cc(cn1)CC[NH2+]CCCNC(=O)[C@H]2CCO[C@@H]2C
|
C16H29N4O2+
| 2 | 4 | -0.0598 | 6 | 2 | 9 | 5 | 0 | 1 | 53.500997 |
Cc1ccc(c(c1)c2c3ccccc3c(=O)n(n2)C[NH+]4CC[C@@H](C4)OCC(C)C)C
|
C25H32N3O2+
| 1 | 4 | 2.96764 | 5 | 4 | 6 | 17 | 0 | 1 | 70.241376 |
C[C@@H]1[C@H](CCN1C(=O)C2=Cc3ccccc3OC2)c4ccccc4
|
C21H21NO2
| 0 | 2 | 3.867 | 3 | 4 | 2 | 12 | 0 | 0 | 53.666653 |
C[C@@H]([C@@H](CO)SC)Nc1nc2cc(ccc2o1)OC
|
C13H18N2O3S
| 2 | 6 | 2.3607 | 6 | 2 | 6 | 10 | 0 | 0 | 42.388274 |
CC1CCC(CC1)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)Cc4c(cccc4F)F
|
C22H25F2NO4S
| 0 | 4 | 4.6042 | 8 | 4 | 6 | 12 | 0 | 0 | 63.711825 |
Cc1ccccc1c2cnc(o2)Cn3cncn3
|
C13H12N4O
| 0 | 5 | 2.28982 | 5 | 3 | 3 | 16 | 0 | 0 | 36.083516 |
CC[C@H](C)[C@H](c1[nH]c2ccccc2n1)NC(=O)c3cnc(s3)CC(C)C
|
C20H26N4OS
| 2 | 4 | 4.7351 | 6 | 3 | 7 | 15 | 0 | 0 | 60.638618 |
c1ccc(c(c1)NS(=O)(=O)c2cccc(c2)C(=O)N[C@H](Cc3ccncc3)CO)Cl
|
C21H20ClN3O4S
| 3 | 5 | 2.8692 | 9 | 3 | 8 | 18 | 0 | 0 | 61.88386 |
CC(C)n1c2c(cc(cn2)C[NH+](C)Cc3cn(nn3)C)cn1
|
C15H22N7+
| 1 | 6 | 0.3556 | 7 | 3 | 5 | 15 | 0 | 1 | 48.769446 |
CC(C)(C[C@H]1CCC[NH+](C1)Cc2[nH]c3ccccc3n2)C(=O)N
|
C18H27N4O+
| 3 | 2 | 1.2594 | 5 | 3 | 5 | 10 | 0 | 1 | 54.885411 |
CCSCCC(=O)N1CC[C@@H]([C@@H](C1)C)C[NH2+]Cc2cccnc2
|
C18H30N3OS+
| 1 | 3 | 1.7728 | 5 | 2 | 8 | 6 | 0 | 1 | 58.68579 |
CO[C@@H]1COCC[C@H]1CNC(=O)NCCNS(=O)(=O)Cc2ccccc2
|
C17H27N3O5S
| 3 | 5 | 0.4567 | 9 | 2 | 9 | 6 | 0 | 0 | 58.133411 |
CCn1ncc(n1)C[NH2+][C@H]2CCN(C2)C(=O)[C@@H](C)c3ccco3
|
C16H24N5O2+
| 1 | 5 | 0.359 | 7 | 3 | 6 | 10 | 0 | 1 | 51.267032 |
C[C@@H](C(=O)N1C[C@H]2C[NH+](C[C@]2(C1)C)CC(=O)N(C(C)C)C(C)C)SC
|
C19H36N3O2S+
| 1 | 3 | 0.7465 | 6 | 2 | 6 | 0 | 0 | 1 | 65.248548 |
c1cc(c(cc1F)C(=O)N2C[C@@H]3[C@H](C2)Oc4c(ccc(c4O3)F)F)F
|
C17H11F4NO3
| 0 | 3 | 2.9074 | 8 | 4 | 1 | 12 | 0 | 0 | 42.988723 |
Cc1cccc(c1)OCc2nnc(n2CC(C)(C)C(C)C)N3CCC(CC3)C(=O)N4CCOCC4
|
C27H41N5O3
| 0 | 7 | 3.92292 | 8 | 4 | 8 | 11 | 0 | 0 | 82.764513 |
CC(C)(C)OC(=O)C1CCN(CC1)C(=O)NC[C@@H]2COC3(O2)CCOCC3
|
C19H32N2O6
| 1 | 6 | 1.6718 | 8 | 3 | 3 | 0 | 0 | 0 | 61.789376 |
CC(C)(C)[NH+]1CCN(CC1)c2nnc(n2C[C@@H]3CCCCS3)C(=O)NCc4ccc(cc4)Cl
|
C24H36ClN6OS+
| 2 | 6 | 2.6506 | 9 | 4 | 6 | 11 | 0 | 1 | 78.726548 |
C[C@H]1C[C@@H]1C(=O)N[C@@H]2CN(C[C@H]2O)C(=O)C(C)(C)C(C)(C)C
|
C17H30N2O3
| 2 | 3 | 1.4026 | 5 | 2 | 3 | 0 | 0 | 0 | 54.52979 |
Cn1cnc2c1c(=O)n(c(=O)n2C)CC(=O)NCc3cc(c(cc3Br)OC)OC
|
C18H20BrN5O5
| 1 | 9 | 0.5298 | 11 | 3 | 6 | 16 | 0 | 0 | 57.57586 |
CCC[NH+](CC(=O)N[C@@H](c1ccccc1)C(=O)NC)[C@@H](C)C(=O)Nc2ccccc2C
|
C24H33N4O3+
| 4 | 3 | 1.22042 | 7 | 2 | 10 | 12 | 0 | 1 | 71.050169 |
CCc1cnc(s1)C(=O)N2CCO[C@]3(C2)CN(CCOC3)C(=O)c4c(ccn4C)C
|
C21H28N4O4S
| 0 | 7 | 1.73622 | 9 | 4 | 3 | 10 | 0 | 0 | 66.138204 |
c1cnc(nc1)C(=O)N2CCC3(CC2)C[NH+](CCO3)C[C@H]4CCOC4
|
C18H27N4O3+
| 1 | 5 | -0.597 | 7 | 4 | 3 | 6 | 0 | 1 | 56.489411 |
CC(C)CN(CCc1ccccc1)C(=O)NCc2cc3c(cc2OC(F)F)OCO3
|
C22H26F2N2O4
| 1 | 4 | 4.427 | 8 | 3 | 9 | 12 | 0 | 0 | 62.578618 |
Cc1[nH]nc(n1)CC(=O)N[C@@H]2CCC[C@H]2CNC(=O)COCC3CC3
|
C17H27N5O3
| 3 | 5 | 0.48332 | 8 | 3 | 9 | 5 | 0 | 0 | 55.829411 |
CCNC(=O)CC(=O)NC(C)(C)CF
|
C9H17FN2O2
| 2 | 2 | 0.3769 | 5 | 0 | 5 | 0 | 0 | 0 | 31.536481 |
CC(C)(C)OC(=O)N1CCN(CC1)c2nc(cs2)C(=O)N[C@H]3COCC[C@@H]3O
|
C18H28N4O5S
| 2 | 8 | 1.0798 | 10 | 3 | 3 | 5 | 0 | 0 | 61.660204 |
c1cc(ccc1C[NH+]2C[C@@H]3[C@@H]4CC[C@@H]([C@@H]3C2)N(C4)C(=O)C5CCC5)c6n[n-]nn6
|
C22H28N6O
| 1 | 4 | 0.5476 | 7 | 7 | 4 | 11 | 3 | 1 | 64.792204 |
Cc1ccc(cc1S(=O)(=O)N2CCN(c3c2cc(cc3)Cl)C4CC4)C(F)(F)F
|
C19H18ClF3N2O2S
| 0 | 3 | 4.84492 | 9 | 4 | 3 | 12 | 0 | 0 | 55.997274 |
Cn1c(cc(n1)C(=O)N(C)[C@H]2CCN(C2)C(=O)C3(CC3)CF)C4CC4
|
C18H25FN4O2
| 0 | 4 | 1.7201 | 7 | 4 | 5 | 5 | 0 | 0 | 54.910825 |
c1cc2c(cc1F)c(c[nH]2)CCNS(=O)(=O)c3ccc(nc3)C(=O)[O-]
|
C16H13FN3O4S-
| 2 | 5 | 0.5865 | 9 | 3 | 6 | 16 | 1 | 0 | 46.793309 |
CC[C@H]1CCCC[C@H]1OCC(=O)NC2CC[NH+](CC2)CC
|
C17H33N2O2+
| 2 | 2 | 1.1552 | 4 | 2 | 6 | 0 | 0 | 1 | 55.728169 |
CCn1c(=O)ccc(n1)C(=O)N(C)CCN(C)C(=O)c2cscn2
|
C15H19N5O3S
| 0 | 7 | 0.5639 | 9 | 2 | 6 | 11 | 0 | 0 | 49.875067 |
c1cnncc1NC(=O)C2=NC(=O)CC=C2Cl
|
C10H7ClN4O2
| 1 | 4 | 0.9091 | 7 | 2 | 2 | 6 | 0 | 0 | 30.451551 |
C[C@@H]1CC[NH+](C1)CC(=O)NC[C@@H]2CCN(C2)C(=O)Cc3ccn(n3)C
|
C18H30N5O2+
| 2 | 4 | -1.148 | 7 | 3 | 6 | 5 | 0 | 1 | 58.78779 |
Cc1coc(c1C(=O)N2C[C@H]([C@H](C2)O)NC(=O)C3(CCCC3)F)C
|
C17H23FN2O4
| 2 | 4 | 1.48024 | 7 | 3 | 3 | 5 | 0 | 0 | 51.221239 |
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