smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C=C(CC(=C)CCO)SC1=O | C=C(CCO)Cc1cn(N)c(=O)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 200.263 | 53.2762 | 0.1047 | 5 | 2 | 25 | 68.25 |
CN(C)C(NS(C)(=O)=O)=CC(O)=O | CN(C)C(=CC(=O)O)NS(C)(=O)=O | false | CC(C)CC(CC(C)(C)C)C(C)C | 208.239 | 47.3853 | -0.9768 | 4 | 2 | 25 | 86.71 | |
CNC1CC2NC2C2OS(=O)(=O)C12 | CNC1CC2NC2C2OS(=O)(=O)C12 | true | CCC1CC2CC2C2CC(C)(C)C12 | O=S1(=O)OC2C3NC3CCC21 | 204.251 | 45.7572 | -1.5843 | 5 | 2 | 25 | 77.34 |
O=CN1N=C2NC(=O)SC2=C1C#C | C#Cc1c2sc(=O)[nH]c2nn1C=O | false | CCC1CC2CC(C)CC2C1CC | O=c1[nH]c2n[nH]cc2s1 | 193.187 | 48.3142 | -0.1943 | 5 | 1 | 16 | 67.75 |
CC1(C)CCCOCS(=O)(=O)NN1 | CC1(C)CCCOCS(=O)(=O)NN1 | true | CC1(C)CCCCCC(C)(C)CC1 | O=S1(=O)COCCCCNN1 | 208.283 | 49.3232 | -0.0431 | 4 | 2 | 29 | 67.43 |
ON=C1CNC(=S)N(C=C)C1C=C | C=CC1C(=NO)CNC(=S)N1C=C | false | CCC1CCC(C)C(CC)C1CC | N=C1CNC(=S)NC1 | 197.263 | 55.8432 | 0.7048 | 3 | 2 | 24 | 47.86 |
CNC1CS(=O)(=O)N(CC1C)OC | CNC1CS(=O)(=O)N(OC)CC1C | false | CCC1CC(C)(C)C(CC)CC1C | O=S1(=O)CCCCN1 | 208.283 | 49.5135 | -0.5827 | 4 | 1 | 29 | 58.64 |
CC(C#C)(C#N)C1=C(N)SNC1=O | C#CC(C)(C#N)c1c(N)s[nH]c1=O | false | CCC(C)(CC)C1C(C)CCC1C | O=c1ccs[nH]1 | 193.231 | 51.1501 | 0.43308 | 4 | 2 | 20 | 82.67 |
NC=C(C=O)C1=CSC=C1C1CO1 | NC=C(C=O)c1cscc1C1CO1 | false | CCC(CC)C1CCCC1C1CC1 | c1cc(C2CO2)cs1 | 195.243 | 51.2404 | 1.3179 | 4 | 1 | 22 | 55.62 |
C1CC2CC3=CSN=C3OC2=NO1 | c1snc2c1CC1CCON=C1O2 | false | C1CCC2CC3CCCC3CC2C1 | c1snc2c1CC1CCON=C1O2 | 196.231 | 47.94 | 1.428 | 5 | 0 | 21 | 43.71 |
NNC(=S)NC1CC11COC=CC1 | NNC(=S)NC1CC12CC=COC2 | false | CCC(C)CC1CC12CCCCC2 | C1=COCC2(C1)CC2 | 199.279 | 53.6038 | 0.0169 | 3 | 3 | 26 | 59.31 |
CCC1C2C(=N)NCS(=O)(=O)C12O | CCC1C2C(=N)NCS(=O)(=O)C12O | true | CCC1C2C(C)CCC(C)(C)C12C | N=C1NCS(=O)(=O)C2CC12 | 204.251 | 46.87 | -0.71623 | 4 | 3 | 25 | 90.25 |
CC1=CC(=O)C(C)(C)N(C1)C(N)=S | CC1=CC(=O)C(C)(C)N(C(N)=S)C1 | false | CC1CC(C)C(C)(C)C(C(C)C)C1 | O=C1C=CCNC1 | 198.291 | 56.3344 | 0.8396 | 2 | 1 | 27 | 46.33 |
OC1C2NC(=S)N3C4CC4N=C3C12 | OC1C2NC(=S)N3C(=NC4CC43)C12 | false | CC1CC2C(C)C2C2CC3CC3C12 | S=C1NC2CC2C2=NC3CC3N12 | 195.247 | 50.4855 | -0.9112 | 3 | 2 | 22 | 47.86 |
CN(C)C(=S)N1C2CCC1CCC2 | CN(C)C(=S)N1C2CCCC1CC2 | false | CC(C)C(C)C1C2CCCC1CC2 | C1CC2CCC(C1)N2 | 198.335 | 58.785 | 1.8498 | 1 | 0 | 31 | 6.48 |
CCOS(=O)(=O)C1C=NOCC1=C | C=C1CON=CC1S(=O)(=O)OCC | false | CCCC(C)(C)C1CCCCC1C | C=C1CC=NOC1 | 205.235 | 47.9178 | 0.2935 | 5 | 0 | 24 | 64.96 |
CCC1=C2CC=CC2N(N)C(=S)N1 | CCC1=C2CC=CC2N(N)C(=S)N1 | true | CCC1CC(C)C(C)C2CCCC12 | S=C1NC=C2CC=CC2N1 | 195.291 | 56.6221 | 1.0428 | 2 | 2 | 26 | 41.29 |
C=C(OCC#N)C(=O)C1=CSC=N1 | C=C(OCC#N)C(=O)c1cscn1 | false | CCCCC(C)C(C)C1CCCC1 | c1cscn1 | 194.215 | 47.1495 | 1.37968 | 5 | 0 | 19 | 62.98 |
CCC#CC(=CC)C1=CNSC1=N | CC=C(C#CCC)c1c[nH]sc1=N | false | CCCCC(CC)C1CCCC1C | N=c1cc[nH]s1 | 192.287 | 56.2424 | 2.37237 | 2 | 2 | 25 | 39.64 |
C=CC1CC(C#N)C2=C(C1)SN=N2 | C=CC1Cc2snnc2C(C#N)C1 | false | CCC1CC(CC)C2CCCC2C1 | C1CCc2snnc2C1 | 191.259 | 50.271 | 1.89368 | 4 | 0 | 22 | 49.57 |
COCOC1=C(Cl)C(=CN1)N1CC1 | COCOc1[nH]cc(N2CC2)c1Cl | false | CCCCC1CCC(C2CC2)C1C | c1cc(N2CC2)c[nH]1 | 202.641 | 50.5197 | 1.4708 | 3 | 1 | 24 | 37.26 |
CC(C1OCC1=O)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C)C1OCC1=O | false | CCCC(C)(C)C(C)C1CCC1C | O=C1COC1 | 204.247 | 48.1928 | -0.0564 | 4 | 0 | 25 | 60.44 |
NC1=C(SC=C1)C1=CC=CC1CO | Nc1ccsc1C1=CC=CC1CO | false | CCC1CCCC1C1CCCC1C | C1=CCC(c2cccs2)=C1 | 193.271 | 56.4242 | 1.892 | 3 | 2 | 24 | 46.25 |
CC(O)(C=CNC(N)=S)C#CC=O | CC(O)(C#CC=O)C=CNC(N)=S | false | CCCCC(C)(C)CCCC(C)C | 198.247 | 53.5249 | -0.7134 | 3 | 3 | 23 | 75.35 | |
CN1CCNC(=S)N(N)C2CC2C1 | CN1CCNC(=S)N(N)C2CC2C1 | true | CC1CCCC(C)C(C)C2CC2C1 | S=C1NCCNCC2CC2N1 | 200.311 | 56.0191 | -0.6295 | 3 | 2 | 29 | 44.53 |
C=CC1CC2NS(=O)(=O)C=NOC12 | C=CC1CC2NS(=O)(=O)C=NOC12 | true | CCC1CC2CC(C)(C)CCCC12 | O=S1(=O)C=NOC2CCC2N1 | 202.235 | 47.5125 | -0.1776 | 4 | 1 | 23 | 67.76 |
NC1=CC=C(N1)C1=C(Cl)C=C(N)N1 | Nc1ccc(-c2[nH]c(N)cc2Cl)[nH]1 | false | CC1CCC(C2CC(C)CC2C)C1 | c1c[nH]c(-c2ccc[nH]2)c1 | 196.641 | 54.4142 | 1.8276 | 2 | 4 | 22 | 83.62 |
CC1=C(O)SC(=N)N1CC1CCO1 | Cc1c(O)sc(=N)n1CC1CCO1 | false | CC1CC(C)C(CC2CCC2)C1C | N=c1sccn1CC1CCO1 | 200.263 | 48.9225 | 0.83199 | 5 | 2 | 25 | 58.24 |
CCC1=CC2=C(CC=C1)SC(=O)O2 | CCC1=Cc2oc(=O)sc2CC=C1 | false | CCC1CCCC2CC(C)CC2C1 | O=c1oc2c(s1)CC=CC=C2 | 194.255 | 53.967 | 2.607 | 3 | 0 | 23 | 30.21 |
CCN(CC)C1=C(SC=N1)C(C)O | CCN(CC)c1ncsc1C(C)O | false | CCC(CC)C1CCCC1C(C)C | c1cscn1 | 200.307 | 56.3088 | 2.0426 | 4 | 1 | 29 | 36.36 |
N=C(NC1=CCCCS1(=O)=O)C=O | N=C(C=O)NC1=CCCCS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)C=CCCC1 | 202.235 | 48.0302 | -0.19783 | 4 | 2 | 23 | 87.09 |
CC1CNC2C(CC2S(O)(=O)=O)N1 | CC1CNC2C(CC2S(=O)(=O)O)N1 | false | CC1CCC2C(C1)CC2C(C)(C)C | C1CNC2CCC2N1 | 206.267 | 48.13 | -1.035 | 4 | 3 | 27 | 78.43 |
CNC1CCC2(C#C)C1CS2(=O)=O | C#CC12CCC(NC)C1CS2(=O)=O | false | CCC1CCC2(CC)C1CC2(C)C | O=S1(=O)CC2CCCC21 | 199.275 | 50.9225 | -0.2152 | 3 | 1 | 26 | 46.17 |
CCC1=C(NC)N(N(C)C)C(=N)S1 | CCc1sc(=N)n(N(C)C)c1NC | false | CCC1CC(C)C(C(C)C)C1CC | N=c1[nH]ccs1 | 200.311 | 57.1534 | 0.83077 | 5 | 2 | 29 | 44.05 |
CN1C2=NSC(C)=C2C=C(N)C1=O | Cc1snc2c1cc(N)c(=O)n2C | false | CC1CC2C(C)CCC2C(C)C1C | O=c1ccc2csnc2[nH]1 | 195.247 | 54.0104 | 0.88562 | 5 | 1 | 22 | 60.91 |
C1OC1(C1CC=NN1)C1=CSN=C1 | C1=NNC(C2(c3cnsc3)CO2)C1 | false | C1CCC(C2(C3CCCC3)CC2)C1 | C1=NNC(C2(c3cnsc3)CO2)C1 | 195.247 | 49.7767 | 0.7163 | 5 | 1 | 22 | 49.81 |
CN=CN1OC2=C(SC(N)=C2)C1=C | C=C1c2sc(N)cc2ON1C=NC | false | CCCC1CC2CC(C)CC2C1C | C=C1NOc2ccsc21 | 195.247 | 54.6484 | 1.5685 | 4 | 1 | 22 | 50.85 |
O=S1(=O)NC=CCCOC(=C1)C#C | C#CC1=CS(=O)(=O)NC=CCCO1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)C=COCCC=CN1 | 199.231 | 48.6805 | 0.3144 | 3 | 1 | 22 | 55.4 |
O=S1(=O)OCC23N=CNCC2NC13 | O=S1(=O)OCC23N=CNCC2NC31 | false | CC1(C)CCC23CCCCC2CC13 | O=S1(=O)OCC23N=CNCC2NC31 | 203.223 | 44.8092 | -1.9854 | 6 | 2 | 22 | 79.79 |
CON1C=C2CCS(=O)(=O)CC2=C1 | COn1cc2c(c1)CS(=O)(=O)CC2 | false | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CCc2c[nH]cc2C1 | 201.247 | 48.1308 | 0.0174 | 4 | 0 | 24 | 48.3 |
CCN1CC1CN1N=C(N)SC1=O | CCN1CC1Cn1nc(N)sc1=O | false | CCC1CC1CC1CC(C)CC1C | O=c1scnn1CC1CN1 | 200.267 | 51.8214 | -0.4089 | 6 | 1 | 25 | 63.92 |
C1CC=CC2NC3=C2NSC3=NC1 | C1=CC2NC3=C2NSC3=NCCC1 | false | C1CCCC2CCC3C(CC1)CC23 | C1=CC2NC3=C2NSC3=NCCC1 | 193.275 | 55.3524 | 1.1697 | 4 | 2 | 24 | 36.42 |
CC1CN=CN2C(C=C)=CSC2=N1 | C=CC1=CSC2=NC(C)CN=CN12 | false | CCC1CCC2CC(C)CCCC12 | C1=CN2C=NCCN=C2S1 | 193.275 | 57.966 | 1.849 | 4 | 0 | 24 | 27.96 |
N#CC1=NC2=C(S1)C1=C(CCN1)O2 | N#Cc1nc2oc3c(c2s1)NCC3 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2oc3c(c2s1)NCC3 | 191.215 | 48.7947 | 1.72898 | 5 | 1 | 18 | 61.85 |
CC1CC1C#CC1=CSN=C1NO | CC1CC1C#Cc1csnc1NO | false | CCC1CCCC1CCC1CC1C | C(#CC1CC1)c1cnsc1 | 194.259 | 51.6722 | 1.9517 | 4 | 2 | 23 | 45.15 |
CN=C1NCC=C1C1=NSC=C1N | CN=C1NCC=C1c1nscc1N | false | CCC1CCCC1C1CCCC1C | N=C1NCC=C1c1ccsn1 | 194.263 | 55.8651 | 0.7402 | 4 | 2 | 23 | 63.3 |
CC(=C)C(=CN)S(=O)(=O)C(=O)NO | C=C(C)C(=CN)S(=O)(=O)C(=O)NO | false | CCC(C)C(C)(C)C(CC)C(C)C | 206.223 | 46.3224 | -0.1238 | 5 | 3 | 23 | 109.49 | |
CC1=CCCC(=N)N(O)C(=S)N1O | CC1=CCCC(=N)N(O)C(=S)N1O | true | CC1CCCC(C)C(C)C(C)C1C | N=C1CCC=CNC(=S)N1 | 201.251 | 50.5667 | 1.32857 | 4 | 3 | 24 | 70.79 |
O=C1CNC(=S)NC2C=NN=CC12 | O=C1CNC(=S)NC2C=NN=CC12 | true | CC1CCC(C)C2CCCCC2C1 | O=C1CNC(=S)NC2C=NN=CC12 | 196.235 | 53.0054 | -0.9118 | 4 | 2 | 21 | 65.85 |
CC1=CON=C1C1=C(CO)C=NS1 | Cc1conc1-c1sncc1CO | false | CCC1CCCC1C1CCCC1C | c1cc(-c2ccon2)sn1 | 196.231 | 48.2708 | 1.59882 | 5 | 1 | 21 | 59.15 |
CC(C)=COC(=O)C1=COC=C1Cl | CC(C)=COC(=O)c1cocc1Cl | false | CC(C)CCC(C)C1CCCC1C | c1ccoc1 | 200.621 | 48.5645 | 3.0135 | 3 | 0 | 22 | 39.44 |
CNS(=O)(=O)C(N=CN)C(=O)OC | CNS(=O)(=O)C(N=CN)C(=O)OC | true | CCCC(C(C)CC)C(C)(C)CC | 209.227 | 46.4629 | -1.9783 | 5 | 2 | 24 | 110.85 | |
ClC1=CSC(OC2CCC=CC2)=C1 | Clc1csc(OC2CC=CCC2)c1 | false | CC1CCC(CC2CCCCC2)C1 | C1=CCC(Oc2cccs2)CC1 | 214.717 | 56.736 | 3.889 | 2 | 0 | 24 | 9.23 |
NN1C=CC(O)C2(CC2)OS1(=O)=O | NN1C=CC(O)C2(CC2)OS1(=O)=O | true | CC1CCC(C)C2(CC2)CC1(C)C | O=S1(=O)NC=CCC2(CC2)O1 | 206.223 | 43.143 | -1.1557 | 5 | 2 | 23 | 92.86 |
CC1CC(=O)C2=C1C(N)=CS2(=O)=O | CC1CC(=O)C2=C1C(N)=CS2(=O)=O | true | CC1CC(C)C2C1C(C)CC2(C)C | O=C1CCC2=C1S(=O)(=O)C=C2 | 199.231 | 47.0042 | 0.0779 | 4 | 1 | 22 | 77.23 |
OCC1CC(NC(=S)NO)C=CO1 | OCC1CC(NC(=S)NO)C=CO1 | true | CCC(C)CC1CCCC(CC)C1 | C1=COCCC1 | 204.251 | 50.1597 | -0.4968 | 4 | 4 | 25 | 73.75 |
[O-][N+](=O)C1=CN=C(S1)C1=CC=NS1 | O=[N+]([O-])c1cnc(-c2ccns2)s1 | false | CC(C)C1CCC(C2CCCC2)C1 | c1cc(-c2nccs2)sn1 | 213.243 | 49.8764 | 2.1748 | 6 | 0 | 16 | 68.92 |
CON1C(C=NS1(=O)=O)=NCCO | CON1C(=NCCO)C=NS1(=O)=O | false | CCCCC1CCC(C)(C)C1CC | N=C1C=NS(=O)(=O)N1 | 207.211 | 45.6476 | -1.4302 | 5 | 1 | 22 | 91.56 |
O=S1(=O)NC(CN1NCC#N)C#C | C#CC1CN(NCC#N)S(=O)(=O)N1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)NCCN1 | 200.223 | 44.9982 | -1.83362 | 4 | 2 | 21 | 85.23 |
NC=C1OC(CO)C=CCS1(=O)=O | NC=C1OC(CO)C=CCS1(=O)=O | true | CCC1CCCC(C)(C)C(CC)C1 | C=C1OCC=CCS1(=O)=O | 205.235 | 47.156 | -0.8939 | 5 | 2 | 24 | 89.62 |
[O-][N+](=O)C1=CC(Cl)=C2N1C=CC2=O | O=C1C=Cn2c([N+](=O)[O-])cc(Cl)c21 | false | CC(C)C1CC(C)C2C(C)CCC12 | O=C1C=Cn2cccc21 | 198.565 | 45.7569 | 1.7167 | 4 | 0 | 16 | 65.14 |
CCN1C(N)=C(Cl)C2=C1N1CC1C2 | CCn1c(N)c(Cl)c2c1N1CC1C2 | false | CCC1C(C)C(C)C2CC3CC3C12 | c1cc2c([nH]1)N1CC1C2 | 197.669 | 54.3664 | 1.4883 | 3 | 1 | 25 | 33.96 |
CC=CCC1=NSC(OC=C)=C1N | C=COc1snc(CC=CC)c1N | false | CCCCC1CCC(CCC)C1C | c1cnsc1 | 196.275 | 55.8694 | 2.3662 | 4 | 1 | 25 | 48.14 |
CC1CC2CC=NNCC2S1(=O)=O | CC1CC2CC=NNCC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)CCC2CC=NNCC21 | 202.279 | 51.3885 | 0.1573 | 4 | 1 | 27 | 58.53 |
CCC1CC1C1=C(O)N(N)C(=O)S1 | CCC1CC1c1sc(=O)n(N)c1O | false | CCC1CC1C1CC(C)C(C)C1C | O=c1[nH]cc(C2CC2)s1 | 200.263 | 51.5332 | 0.8427 | 5 | 2 | 25 | 68.25 |
CN=C1CC(=N)N(N1)S(=O)(=O)C=C | C=CS(=O)(=O)N1NC(=NC)CC1=N | false | CCC1CC(C)C(C(C)(C)CC)C1 | N=C1CC(=N)NN1 | 202.239 | 49.7942 | -0.32443 | 4 | 2 | 23 | 85.62 |
CNN(C)C(=S)NC(CN)=CC=C | C=CC=C(CN)NC(=S)N(C)NC | false | CCCC(CC)CC(C)C(C)CC | 200.311 | 59.8908 | -0.0443 | 3 | 3 | 29 | 53.32 | |
NN=CC(O)(CC=C)C1=CSN=C1 | C=CCC(O)(C=NN)c1cnsc1 | false | CCCC(C)(CCC)C1CCCC1 | c1cnsc1 | 197.263 | 53.5042 | 0.8513 | 5 | 2 | 24 | 71.5 |
CC1C=NOCC1NC1=CC=CS1 | CC1C=NOCC1Nc1cccs1 | false | CC1CCCCC1CC1CCCC1 | C1=NOCC(Nc2cccs2)C1 | 196.275 | 55.3377 | 2.1807 | 4 | 1 | 25 | 33.62 |
COC(CN)=C1CNC2=CSC=C12 | COC(CN)=C1CNc2cscc21 | false | CCC(CC)C1CCC2CCCC21 | C=C1CNc2cscc21 | 196.275 | 55.7921 | 1.4898 | 4 | 2 | 25 | 47.28 |
O=S1(=O)OCC2=CN(CC=C1)N=N2 | O=S1(=O)C=CCn2cc(nn2)CO1 | false | CC1(C)CCCC2CCC(CC1)C2 | O=S1(=O)C=CCn2cc(nn2)CO1 | 201.207 | 42.8708 | -0.3482 | 6 | 0 | 20 | 74.08 |
CC(N)C(O)(CO)C1=CNC(=N)S1 | CC(N)C(O)(CO)c1c[nH]c(=N)s1 | false | CCC(C)(C(C)C)C1CCC(C)C1 | N=c1[nH]ccs1 | 203.267 | 49.1564 | -0.91723 | 5 | 5 | 26 | 106.12 |
NC1=CC(Cl)=C2N1OC(C=C)=C2Cl | C=Cc1on2c(N)cc(Cl)c2c1Cl | false | CCC1CC2C(C)CC(C)C2C1C | c1cc2ccon2c1 | 217.055 | 54.1864 | 3.0643 | 3 | 1 | 19 | 43.57 |
OCC(=O)C1CC(N1)C1=CC=NS1 | O=C(CO)C1CC(c2ccns2)N1 | false | CCC(C)C1CC(C2CCCC2)C1 | c1cc(C2CCN2)sn1 | 198.247 | 48.4885 | 0.1075 | 5 | 2 | 23 | 62.22 |
ClC1=C2CCC#CC=CCC1=NS2 | Clc1c2nsc1CCC#CC=CC2 | false | CC1C2CCCCCCCC1CC2 | C1#CCCc2cc(ns2)CC=C1 | 209.701 | 56.065 | 2.8448 | 2 | 0 | 21 | 12.89 |
COCS(=O)(=O)NC1=CCC2NC12 | COCS(=O)(=O)NC1=CCC2NC12 | true | CCCC(C)(C)CC1CCC2CC21 | C1=CC2NC2C1 | 204.251 | 47.3432 | -0.8623 | 4 | 2 | 25 | 77.34 |
CCS(=O)(=O)N1CCC(CC#N)N1 | CCS(=O)(=O)N1CCC(CC#N)N1 | true | CCCC1CCC(C(C)(C)CC)C1 | C1CNNC1 | 203.267 | 47.9375 | -0.17132 | 4 | 1 | 26 | 73.2 |
OCCN1C2CS(=O)(=O)CC12C#C | C#CC12CS(=O)(=O)CC1N2CCO | false | CCCC1C2CC(C)(C)CC12CC | O=S1(=O)CC2NC2C1 | 201.247 | 47.7976 | -1.5367 | 4 | 1 | 24 | 57.38 |
CN(OC1=C(SC=N1)C#C)C(N)=S | C#Cc1scnc1ON(C)C(N)=S | false | CCC1CCCC1CC(C)C(C)C | c1cscn1 | 213.287 | 55.2254 | 0.5936 | 4 | 1 | 20 | 51.38 |
CON1C(O)=CC(Cl)=C1NC1CC1 | COn1c(O)cc(Cl)c1NC1CC1 | false | CCC1C(C)CC(C)C1CC1CC1 | c1c[nH]c(NC2CC2)c1 | 202.641 | 50.2555 | 1.4798 | 4 | 2 | 24 | 46.42 |
CC(NN=C1SC=NS1)C(=C)C=O | C=C(C=O)C(C)NN=c1scns1 | false | CCC(C)C(C)CCC1CCCC1 | N=c1scns1 | 215.303 | 53.3557 | 0.7535 | 6 | 1 | 22 | 54.35 |
CC1NC2CC1C1C2N1NC(N)=S | CC1NC2CC1C1C2N1NC(N)=S | true | CC(C)CC1C2C3CC(C)C(C3)C12 | C1NC2CC1C1NC21 | 198.295 | 53.8288 | -0.8324 | 3 | 3 | 27 | 53.09 |
CON1SC=C(N)C1=NC(=N)C#C | C#CC(=N)N=c1c(N)csn1OC | false | CCC(C)CC1C(C)CCC1CC | N=c1ccs[nH]1 | 196.235 | 51.3481 | -0.29863 | 5 | 2 | 21 | 76.39 |
OC12CC3C1N(CC3S2(=O)=O)C=N | N=CN1CC2C3CC(O)(C31)S2(=O)=O | false | CCC1CC2C3CC(C)(C13)C2(C)C | O=S1(=O)C2CNC3C2CC31 | 202.235 | 45.0423 | -1.21683 | 4 | 2 | 23 | 81.46 |
CC(C)(CS(O)(=O)=O)C1(O)CC1O | CC(C)(CS(=O)(=O)O)C1(O)CC1O | false | CC1CC1(C)C(C)(C)CC(C)(C)C | C1CC1 | 210.251 | 45.7702 | -0.6039 | 4 | 3 | 27 | 94.83 |
O=S1(=O)C2C3C=CC4(OC=CC24)C13 | O=S1(=O)C2C3C=CC4(OC=CC24)C31 | false | CC1(C)C2C3CCC4(CCCC24)C31 | O=S1(=O)C2C3C=CC4(OC=CC24)C31 | 196.227 | 45.5718 | 0.2505 | 3 | 0 | 21 | 43.37 |
O=C1CC2=C(SC=N2)C=NN2CC12 | O=C1Cc2ncsc2C=NN2CC12 | false | CC1CC2CCCC2CCC2CC12 | O=C1Cc2ncsc2C=NN2CC12 | 193.231 | 48.913 | 0.2864 | 5 | 0 | 20 | 45.33 |
NC1CC2CC2C11CN1C(=S)NO | NC1CC2CC2C12CN2C(=S)NO | false | CCC(C)C1CC12C(C)CC1CC12 | C1CC2(CN2)C2CC12 | 199.279 | 51.1466 | -0.3284 | 3 | 3 | 26 | 61.29 |
CC1=CCNCCS(=O)(=O)N1N=C | C=NN1C(C)=CCNCCS1(=O)=O | false | CCC1C(C)CCCCCC1(C)C | O=S1(=O)CCNCC=CN1 | 203.267 | 51.8015 | -0.2592 | 4 | 1 | 26 | 61.77 |
COC1C(C(C)O)N2SC(=N)N=C12 | COC1c2nc(=N)sn2C1C(C)O | false | CCC1C2CC(C)CC2C1C(C)C | N=c1nc2n(s1)CC2 | 201.251 | 46.4265 | 0.04707 | 6 | 2 | 24 | 71.13 |
OC1CC1C(=N)NC1=C(O)C=NS1 | N=C(Nc1sncc1O)C1CC1O | false | CC1CCCC1CC(C)C1CC1C | N=C(Nc1ccns1)C1CC1 | 199.235 | 49.242 | 0.61867 | 5 | 4 | 22 | 89.23 |
C1NCC2=C(C=C1)C1=C(OC=C1)S2 | C1=Cc2c(sc3occc23)CNC1 | false | C1CCC2CC3CCCC3C2CC1 | C1=Cc2c(sc3occc23)CNC1 | 191.255 | 54.8317 | 2.6107 | 3 | 1 | 22 | 25.17 |
CN1NC(CCCC=C)CNC1=S | C=CCCCC1CNC(=S)N(C)N1 | false | CCCCCC1CCC(C)C(C)C1 | S=C1NCCNN1 | 199.323 | 59.3354 | 1.0358 | 2 | 2 | 30 | 27.3 |
NC1CON2C(=O)NS(=O)(=O)C2=C1 | NC1C=C2N(OC1)C(=O)NS2(=O)=O | false | CC1CCC2C(C)CC(C)(C)C2C1 | O=C1NS(=O)(=O)C2=CCCON12 | 205.195 | 41.3009 | -1.5447 | 5 | 2 | 20 | 101.73 |
CC1NC2=NSC=C2C(CN)=C1C | CC1=C(CN)c2csnc2NC1C | false | CCC1C(C)C(C)CC2CCCC21 | C1=Cc2csnc2NC1 | 195.291 | 56.8471 | 1.6893 | 4 | 2 | 26 | 50.94 |
CC=NNC(C=NO)C1=CSN=C1 | CC=NNC(C=NO)c1cnsc1 | false | CCCCC(CCC)C1CCCC1 | c1cnsc1 | 198.251 | 52.4352 | 1.2395 | 6 | 2 | 23 | 69.87 |
NC1=C2C(=CO1)C(=O)C1=C2SN=N1 | Nc1occ2c1-c1snnc1C2=O | false | CC1CCC2C(C)C3CCCC3C12 | O=C1c2cocc2-c2snnc21 | 193.187 | 45.4559 | 0.9247 | 6 | 1 | 16 | 82.01 |
COCC1=C(CN)C(Cl)=C(O1)C=C | C=Cc1oc(COC)c(CN)c1Cl | false | CCCC1CC(CC)C(C)C1CC | c1ccoc1 | 201.653 | 52.4134 | 2.1811 | 3 | 1 | 25 | 48.39 |
CC1C(CC#N)ONC(=S)N1C=N | CC1C(CC#N)ONC(=S)N1C=N | true | CCCC1CCC(C)C(CC)C1C | S=C1NCCON1 | 198.251 | 50.9214 | 0.38595 | 4 | 2 | 23 | 72.14 |
CNCCC(CC1CO1)S(N)(=O)=O | CNCCC(CC1CO1)S(N)(=O)=O | true | CCCCC(CC1CC1)C(C)(C)C | C1CO1 | 208.283 | 49.7959 | -0.9581 | 4 | 2 | 29 | 84.72 |
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