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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC#CC1=CC(Cl)=C(N1)N1CC1 | NCC#Cc1cc(Cl)c(N2CC2)[nH]1 | false | CCCCC1CC(C)C(C2CC2)C1 | c1c[nH]c(N2CC2)c1 | 195.653 | 53.9481 | 0.7983 | 2 | 2 | 23 | 44.82 |
CC#CC1=NOC(=O)NCS1(=O)=O | CC#CC1=NOC(=O)NCS1(=O)=O | true | CCCC1CCC(C)CCC1(C)C | O=C1NCS(=O)(=O)C=NO1 | 202.191 | 44.2885 | -0.5647 | 5 | 1 | 19 | 84.83 |
CCC=CN1C(C)(C)C(N)S1(=O)=O | CCC=CN1C(C)(C)C(N)S1(=O)=O | true | CCCCC1C(C)(C)C(C)C1(C)C | O=S1(=O)CCN1 | 204.295 | 52.2442 | 0.6189 | 3 | 1 | 29 | 63.4 |
CNC1CCC(C)CNNS1(=O)=O | CNC1CCC(C)CNNS1(=O)=O | true | CCC1CCC(C)CCCC1(C)C | O=S1(=O)CCCCCNN1 | 207.299 | 51.3039 | -0.6142 | 4 | 3 | 30 | 70.23 |
ON=C1C=CC=C2N1C1=CSN=C21 | ON=c1cccc2n1-c1csnc1-2 | false | CCC1CCCC2C3CCCC3C12 | N=c1cccc2n1-c1csnc1-2 | 191.215 | 47.7845 | 1.2041 | 5 | 1 | 18 | 50.41 |
CC1CC11CC(=O)N2N=CC(Cl)=C12 | CC1CC12CC(=O)n1ncc(Cl)c12 | false | CC1CC2(CC2C)C2C(C)CCC12 | O=C1CC2(CC2)c2ccnn21 | 196.637 | 47.9395 | 1.858 | 3 | 0 | 22 | 34.89 |
CC1=C2NN=CN=C2C(=O)S1(=O)=O | CC1=C2NN=CN=C2C(=O)S1(=O)=O | true | CC1C2CCCCC2C(C)C1(C)C | O=C1C2=NC=NNC2=CS1(=O)=O | 199.191 | 45.6895 | -0.8396 | 6 | 1 | 18 | 87.96 |
O=CC(=O)C=CCCC1=CC=CS1 | O=CC(=O)C=CCCc1cccs1 | false | CCC(C)CCCCC1CCCC1 | c1ccsc1 | 194.255 | 52.851 | 2.0049 | 3 | 0 | 23 | 34.14 |
NN=CCC=NN1C=C(Cl)C=C1O | NN=CCC=Nn1cc(Cl)cc1O | false | CCCCCCC1CC(C)CC1C | c1cc[nH]c1 | 200.629 | 52.2932 | 1.0156 | 5 | 2 | 22 | 75.9 |
CCCNNC1=CC(O)=CC=C1Cl | CCCNNc1cc(O)ccc1Cl | false | CCCCCC1CC(C)CCC1C | c1ccccc1 | 200.669 | 55.0332 | 2.3721 | 3 | 3 | 26 | 44.29 |
OS(=O)(=O)C1CC11C=NNC1C=O | O=CC1NN=CC12CC2S(=O)(=O)O | false | CCC1CCCC12CC2C(C)(C)C | C1=NNCC12CC2 | 204.207 | 43.8663 | -1.2106 | 5 | 2 | 21 | 95.83 |
NC(CS(=O)(=O)N1CC1)C1CCO1 | NC(CS(=O)(=O)N1CC1)C1CCO1 | true | CC(CC(C)(C)C1CC1)C1CCC1 | O=S(=O)(CCC1CCO1)N1CC1 | 206.267 | 47.6922 | -1.252 | 4 | 1 | 27 | 72.4 |
CC(N)C1=C(O)N(SC1=O)C(C)=C | C=C(C)n1sc(=O)c(C(C)N)c1O | false | CC(C)C1CC(C)C(C(C)C)C1C | O=c1cc[nH]s1 | 200.263 | 53.8502 | 1.1257 | 5 | 2 | 25 | 68.25 |
CS(=O)(=O)C(=C)C=C1CNC=NC1 | C=C(C=C1CN=CNC1)S(C)(=O)=O | false | CC(CC1CCCCC1)C(C)(C)C | C=C1CN=CNC1 | 200.263 | 53.4285 | 0.1026 | 4 | 1 | 25 | 58.53 |
CN1C(CNC1=S)C1=NOC(O)=C1 | CN1C(=S)NCC1c1cc(O)on1 | false | CC1CCC(C2CCC(C)C2C)C1 | S=C1NCC(c2ccon2)N1 | 199.235 | 49.2725 | 0.2412 | 4 | 2 | 22 | 61.53 |
COC1C2CC3C1C2S(=O)(=O)C3=C | C=C1C2CC3C(OC)C2C3S1(=O)=O | false | CCC1C2CC3C1C2C(C)(C)C3C | C=C1C2CC3CC2C3S1(=O)=O | 200.259 | 47.7318 | 0.578 | 3 | 0 | 25 | 43.37 |
CN1CCCC(=C)C2=NSC(C)=C12 | C=C1CCCN(C)c2c1nsc2C | false | CC1CCCC(C)C2C(C)CCC12 | C=C1CCCNc2csnc21 | 194.303 | 58.389 | 2.69472 | 3 | 0 | 27 | 16.13 |
CS(=O)(=O)CNC=CC(=O)NC=O | CS(=O)(=O)CNC=CC(=O)NC=O | true | CCCC(C)CCCCC(C)(C)C | 206.223 | 46.1932 | -1.6356 | 5 | 2 | 23 | 92.34 | |
NN1CCC(=C)COS(=O)(=O)C1=N | C=C1CCN(N)C(=N)S(=O)(=O)OC1 | false | CC1CCC(C)C(C)C(C)(C)CC1 | C=C1CCNC(=N)S(=O)(=O)OC1 | 205.239 | 47.2489 | -0.59683 | 5 | 2 | 24 | 96.48 |
NCC1C2CC2C2=NC=C(Cl)C=C12 | NCC1c2cc(Cl)cnc2C2CC12 | false | CCC1C2CC(C)CCC2C2CC12 | c1cnc2c(c1)CC1CC21 | 194.665 | 51.8904 | 1.8944 | 2 | 1 | 24 | 38.91 |
CC1NS(=O)(=O)CC2CC(N)C12N | CC1NS(=O)(=O)CC2CC(N)C21N | false | CC1CC2CC(C)(C)CC(C)C12C | O=S1(=O)CC2CCC2CN1 | 205.283 | 49.3853 | -1.6474 | 4 | 3 | 28 | 98.21 |
ON(CC1=CC=CN1)C(=S)NC=C | C=CNC(=S)N(O)Cc1ccc[nH]1 | false | CCCC(C)C(C)CC1CCCC1 | c1cc[nH]c1 | 197.263 | 54.0529 | 1.2239 | 2 | 3 | 24 | 51.29 |
CNN(CC1=CSNC1=O)C(C)=N | CNN(Cc1cs[nH]c1=O)C(C)=N | false | CCC(CC1CCCC1C)C(C)C | O=c1ccs[nH]1 | 200.267 | 52.9431 | 0.36997 | 4 | 3 | 25 | 71.98 |
COC=CC1CC1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1CC1C=COC | false | CCCCC1CC1CC(C)(C)CC | C1CC1 | 203.263 | 50.2965 | 0.5979 | 3 | 1 | 26 | 55.4 |
CC(=CC(O)C1=CSN=C1)C1CN1 | CC(=CC(O)c1cnsc1)C1CN1 | false | CC(CC(C)C1CC1)C1CCCC1 | C(=CC1CN1)Cc1cnsc1 | 196.275 | 52.6215 | 1.0946 | 4 | 2 | 25 | 55.06 |
CN1CC(=CS(=O)(=O)C1)C(=C)CO | C=C(CO)C1=CS(=O)(=O)CN(C)C1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCNC1 | 203.263 | 50.7256 | -0.2635 | 4 | 1 | 26 | 57.61 |
CC1=CN(C=CC2COC12)C(N)=S | CC1=CN(C(N)=S)C=CC2COC12 | false | CC(C)C1CCC2CCC2C(C)C1 | C1=CC2COC2C=CN1 | 196.275 | 54.7514 | 0.9781 | 2 | 1 | 25 | 38.49 |
CCNC(=S)NCC(=O)NCC#N | CCNC(=S)NCC(=O)NCC#N | true | CCCCC(C)CCC(C)CCC | 200.267 | 52.9001 | -0.88982 | 3 | 3 | 25 | 76.95 | |
O=CC1OCC2NC12C1=CC=CS1 | O=CC1OCC2NC21c1cccs1 | false | CCC1CCC2CC12C1CCCC1 | c1csc(C23COCC2N3)c1 | 195.243 | 48.7247 | 0.5129 | 4 | 1 | 22 | 48.24 |
CC(C)(C=C)C1=CN(C=C1)C(N)=S | C=CC(C)(C)c1ccn(C(N)=S)c1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | c1cc[nH]c1 | 194.303 | 59.8384 | 2.0434 | 2 | 1 | 27 | 30.95 |
CC1=C(N)C(=N)N(O)C2=C1C=CS2 | Cc1c(N)c(=N)n(O)c2sccc12 | false | CC1C(C)C(C)C2CCCC2C1C | N=c1ccc2ccsc2[nH]1 | 195.247 | 52.0036 | 1.31019 | 5 | 3 | 22 | 75.03 |
CNC1=C(C)SC2=C1N=C(S2)C#N | CNc1c(C)sc2sc(C#N)nc12 | false | CCC1CC2CC(C)C(CC)C2C1 | c1cc2ncsc2s1 | 209.299 | 56.4957 | 2.5796 | 5 | 1 | 20 | 48.71 |
CC(CC(C)(C)N)NNC(=S)NO | CC(CC(C)(C)N)NNC(=S)NO | true | CCC(C)CCC(C)CC(C)(C)C | 206.315 | 56.137 | -0.1398 | 4 | 5 | 31 | 82.34 | |
CC(C)(C=O)C=CC(O)S(N)(=O)=O | CC(C)(C=O)C=CC(O)S(N)(=O)=O | true | CCC(C)(C)CCC(C)C(C)(C)C | 207.251 | 48.099 | -0.6254 | 4 | 2 | 26 | 97.46 | |
N=C1NC2(CC2S(=O)(=O)C=O)C=C1 | N=C1C=CC2(CC2S(=O)(=O)C=O)N1 | false | CCC(C)(C)C1CC12CCC(C)C2 | N=C1C=CC2(CC2)N1 | 200.219 | 46.8087 | -0.76083 | 4 | 2 | 21 | 87.09 |
CC1OS(=O)(=O)CC2(C)C1CN2C | CC1OS(=O)(=O)CC2(C)C1CN2C | true | CC1CC(C)(C)CC2(C)C(C)CC12 | O=S1(=O)CC2NCC2CO1 | 205.279 | 48.8588 | 0.0552 | 4 | 0 | 28 | 46.61 |
C=CN=C1CS(=O)(=O)C2(COC2)N1 | C=CN=C1CS(=O)(=O)C2(COC2)N1 | true | CCCC1CC(C)(C)C2(CCC2)C1 | N=C1CS(=O)(=O)C2(COC2)N1 | 202.235 | 48.1045 | -0.7271 | 4 | 1 | 23 | 67.76 |
COS(=O)(=O)OC(=NC)N1CC1C | CN=C(OS(=O)(=O)OC)N1CC1C | false | CCC(CC(C)(C)CC)C1CC1C | C1CN1 | 208.239 | 46.5408 | -0.4159 | 5 | 0 | 25 | 67.97 |
CC1COC2(CN1)C=CCS2(=O)=O | CC1COC2(C=CCS2(=O)=O)CN1 | false | CC1CCC2(CCCC2(C)C)CC1 | O=S1(=O)CC=CC12CNCCO2 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 55.4 |
CC1(CNCC=NN)CS(=O)(=O)N1 | CC1(CNCC=NN)CS(=O)(=O)N1 | true | CCCCCCC1(C)CC(C)(C)C1 | O=S1(=O)CCN1 | 206.271 | 50.8766 | -1.7878 | 5 | 3 | 27 | 96.58 |
CC1(C)CS(=O)(=O)N(N)CC2NC12 | CC1(C)CS(=O)(=O)N(N)CC2NC21 | false | CC1CC2CC2C(C)(C)CC1(C)C | O=S1(=O)CCC2NC2CN1 | 205.283 | 49.1729 | -1.1279 | 4 | 2 | 28 | 85.34 |
COC12CC(C3NC13)C(=O)S2(=O)=O | COC12CC(C(=O)S1(=O)=O)C1NC12 | false | CCC12CC(C3CC31)C(C)C2(C)C | O=C1C2CC(C3NC23)S1(=O)=O | 203.219 | 42.4855 | -1.3556 | 5 | 1 | 22 | 82.38 |
NCS(=O)(=O)N1OC(CC=C)C=C1 | C=CCC1C=CN(S(=O)(=O)CN)O1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CNOC1 | 204.251 | 48.6402 | -0.062 | 4 | 1 | 25 | 72.63 |
OC12COC1S(=O)(=O)C1(CC1)OC2 | O=S1(=O)C2OCC2(O)COC12CC2 | false | CC12CCC1C(C)(C)C1(CC2)CC1 | O=S1(=O)C2OCC2COC12CC2 | 206.219 | 41.5266 | -0.9911 | 5 | 1 | 23 | 72.83 |
O=CC1=CS(=O)(=O)C(CN1)N1CC1 | O=CC1=CS(=O)(=O)C(N2CC2)CN1 | false | CCC1CCC(C2CC2)C(C)(C)C1 | O=S1(=O)C=CNCC1N1CC1 | 202.235 | 46.4305 | -1.3136 | 5 | 1 | 23 | 66.25 |
CS(=O)(=O)C12CC11C=CCC1CC2 | CS(=O)(=O)C12CCC3CC=CC31C2 | false | CC(C)(C)C12CCC3CCCC31C2 | C1=CC23CC2CCC3C1 | 198.287 | 51.1058 | 1.5298 | 2 | 0 | 27 | 34.14 |
NN=CS(=O)(=O)NC1=CC2CC1O2 | NN=CS(=O)(=O)NC1=CC2CC1O2 | true | CCCC(C)(C)CC1CC2CC1C2 | C1=CC2CC1O2 | 203.223 | 46.0959 | -1.1372 | 5 | 2 | 22 | 93.78 |
CC1=C(C)N(NC(=O)OC1)C(N)=S | CC1=C(C)N(C(N)=S)NC(=O)OC1 | false | CC1CCC(C)C(C)C(C(C)C)C1 | O=C1NNC=CCO1 | 201.251 | 51.4821 | 0.4807 | 3 | 2 | 24 | 67.59 |
CC=CC1C=NN=C1ONC(N)=S | CC=CC1C=NN=C1ONC(N)=S | true | CCCC1CCCC1CCC(C)C | C1=NN=CC1 | 198.251 | 55.2371 | 0.3414 | 4 | 2 | 23 | 72 |
NCC1=NN=C(S1)C1C2CC=CC12 | NCc1nnc(C2C3C=CCC32)s1 | false | CCC1CCC(C2C3CCCC32)C1 | C1=CC2C(C1)C2c1nncs1 | 193.275 | 51.2784 | 1.2863 | 4 | 1 | 24 | 51.8 |
CC1=CCC2=C(SC(=O)S2)C1CO | CC1=CCc2sc(=O)sc2C1CO | false | CCC1C(C)CCC2CC(C)CC21 | O=c1sc2c(s1)CC=CC2 | 214.311 | 55.7538 | 1.7481 | 4 | 1 | 23 | 37.3 |
CC=CC=C(CS(=O)(=O)NO)C=O | CC=CC=C(C=O)CS(=O)(=O)NO | false | CCCCC(CC)CC(C)(C)CC | 205.235 | 47.67 | -0.0036 | 4 | 2 | 24 | 83.47 | |
O=CC1CC=C(C1=O)C1=NSN=N1 | O=CC1CC=C(c2nnsn2)C1=O | false | CCC1CCC(C2CCCC2)C1C | O=C1CCC=C1c1nnsn1 | 195.203 | 44.859 | 0.1044 | 6 | 0 | 18 | 72.81 |
NC(=S)NC(=N)CC1=COCC1=C | C=C1COC=C1CC(=N)NC(N)=S | false | CC(C)CC(C)CC1CCCC1C | C=C1C=COC1 | 197.263 | 55.4398 | 0.65727 | 3 | 3 | 24 | 71.13 |
CON(C=O)C1=C(CC=O)SC=C1 | CON(C=O)c1ccsc1CC=O | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 199.231 | 49.639 | 1.0137 | 4 | 0 | 22 | 46.61 |
NC1=CSC2=C1C(O)C(=O)NC=C2 | Nc1csc2c1C(O)C(=O)NC=C2 | false | CC1CCCC2CCC(C)C2C1C | O=C1Cc2ccsc2C=CN1 | 196.231 | 50.8679 | 0.4642 | 4 | 3 | 21 | 75.35 |
CNN1CCC(C)CCONC1=S | CNN1CCC(C)CCONC1=S | true | CCC1CCC(C)CCCCC1C | S=C1NCCCCCON1 | 203.311 | 55.8494 | 0.6588 | 3 | 2 | 30 | 36.53 |
COCC(O)(C#CC)C1=NSN=C1 | CC#CC(O)(COC)c1cnsn1 | false | CCCC(C)(CCC)C1CCCC1 | c1cnsn1 | 198.247 | 49.1318 | 0.3954 | 5 | 1 | 23 | 55.24 |
OCC1=C(SC=C1)C1CC(O)CO1 | OCc1ccsc1C1CC(O)CO1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(C2CCCO2)c1 | 200.259 | 49.5586 | 1.0627 | 4 | 2 | 25 | 49.69 |
CN1CC2CC1C1CN1C(=S)NC2 | CN1CC2CNC(=S)N3CC3C1C2 | false | CC1CC2CCC(C)C3CC3C1C2 | S=C1NCC2CNC(C2)C2CN12 | 197.307 | 55.6197 | -0.121 | 2 | 1 | 28 | 18.28 |
CCNC(C)(C#CC)C1=CC=CS1 | CC#CC(C)(NCC)c1cccs1 | false | CCCC(C)(CCC)C1CCCC1 | c1ccsc1 | 193.315 | 58.7977 | 2.5961 | 2 | 1 | 28 | 12.03 |
CNC1=NSC=C1C(=CC=C)C#C | C#CC(=CC=C)c1csnc1NC | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 190.271 | 58.6677 | 2.3874 | 3 | 1 | 23 | 24.92 |
CC1C=CC(O)C2NS(=O)(=O)OC12 | CC1C=CC(O)C2NS(=O)(=O)OC12 | true | CC1CCC(C)C2CC(C)(C)CC12 | O=S1(=O)NC2CC=CCC2O1 | 205.235 | 45.0273 | -0.845 | 4 | 2 | 24 | 75.63 |
S=C1NC2CNC2C2=CCN=CN12 | S=C1NC2CNC2C2=CCN=CN12 | true | CC1CC2CCC2C2CCCCC12 | S=C1NC2CNC2C2=CCN=CN12 | 194.263 | 54.5934 | -0.5573 | 3 | 2 | 23 | 39.66 |
CC=CC1OS(=O)(=O)C(N)C1(C)O | CC=CC1OS(=O)(=O)C(N)C1(C)O | true | CCCC1CC(C)(C)C(C)C1(C)C | O=S1(=O)CCCO1 | 207.251 | 47.206 | -0.6731 | 5 | 2 | 26 | 89.62 |
CN1CC(CC(O)C#N)S(=O)(=O)C1 | CN1CC(CC(O)C#N)S(=O)(=O)C1 | true | CCC(C)CC1CC(C)CC1(C)C | O=S1(=O)CCNC1 | 204.251 | 46.4416 | -1.05272 | 5 | 1 | 25 | 81.4 |
CC=CC1CN1CC1=CC(N)=CS1 | CC=CC1CN1Cc1cc(N)cs1 | false | CCCC1CC1CC1CCC(C)C1 | c1csc(CN2CC2)c1 | 194.303 | 57.7434 | 2.0906 | 3 | 1 | 27 | 29.03 |
C=CS(=O)(=O)C1OC2CCC1OC2 | C=CS(=O)(=O)C1OC2CCC1OC2 | true | CCC(C)(C)C1CC2CCC1CC2 | C1CC2COC1CO2 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
OCS(=O)(=O)C1CC2OCC2C=C1 | O=S(=O)(CO)C1C=CC2COC2C1 | false | CCC(C)(C)C1CCC2CCC2C1 | C1=CC2COC2CC1 | 204.247 | 46.7806 | -0.3055 | 4 | 1 | 25 | 63.6 |
NC1CC2(OS(=O)(=O)C2C1O)C=C | C=CC12CC(N)C(O)C1S(=O)(=O)O2 | false | CCC12CC(C)C(C)C1C(C)(C)C2 | O=S1(=O)OC2CCCC21 | 205.235 | 45.32 | -1.2683 | 5 | 2 | 24 | 89.62 |
NC1=NC2=C(S1)C=CC1=C2COC1 | Nc1nc2c3c(ccc2s1)COC3 | false | CC1CC2CCC3CCCC3C2C1 | c1nc2c3c(ccc2s1)COC3 | 192.243 | 52.5254 | 1.9087 | 4 | 1 | 21 | 48.14 |
CCS(=O)(=O)C1(C)OC(C=C)C=C1 | C=CC1C=CC(C)(S(=O)(=O)CC)O1 | false | CCC1CCC(C)(C(C)(C)CC)C1 | C1=CCOC1 | 202.275 | 52.0758 | 1.2783 | 3 | 0 | 27 | 43.37 |
COCC#CC1=C(CN)NC(=O)S1 | COCC#Cc1sc(=O)[nH]c1CN | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 198.247 | 51.5851 | -0.107 | 4 | 2 | 23 | 68.11 |
NC(=C)C1=C2NOC(=O)NC2=CS1 | C=C(N)c1scc2c1NOC(=O)N2 | false | CC1CCC2C(CCC2C(C)C)C1 | O=C1Nc2cscc2NO1 | 197.219 | 51.2668 | 1.5665 | 5 | 3 | 20 | 76.38 |
CNCCC=C(NC(=S)NO)C#N | CNCCC=C(C#N)NC(=S)NO | false | CCCCCC(CC)CC(C)CC | 200.267 | 52.8956 | -0.14332 | 4 | 4 | 25 | 80.11 | |
CC(=O)C(CC1=C(O)C=NS1)=CN | CC(=O)C(=CN)Cc1sncc1O | false | CCC(CC1CCCC1C)C(C)C | c1cnsc1 | 198.247 | 50.4342 | 0.8228 | 5 | 2 | 23 | 76.21 |
CC(C)=CCCC1COCS1(=O)=O | CC(C)=CCCC1COCS1(=O)=O | true | CC(C)CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 204.291 | 52.1918 | 1.5039 | 3 | 0 | 29 | 43.37 |
OC(C#C)S(=O)(=O)C=CC(=C)C#C | C#CC(=C)C=CS(=O)(=O)C(O)C#C | false | CCC(C)CCC(C)(C)C(C)CC | 196.227 | 50.8726 | 0.0559 | 3 | 1 | 21 | 54.37 | |
C=C1C(CNC=N)NC=CS1(=O)=O | C=C1C(CNC=N)NC=CS1(=O)=O | true | CCCCC1CCCC(C)(C)C1C | C=C1CNC=CS1(=O)=O | 201.251 | 50.9099 | -0.44543 | 4 | 3 | 24 | 82.05 |
C=C1CC23CCNC2CC1S3(=O)=O | C=C1CC23CCNC2CC1S3(=O)=O | true | CC1CC23CCCC2CC1C3(C)C | C=C1CC23CCNC2CC1S3(=O)=O | 199.275 | 50.2205 | 0.2341 | 3 | 1 | 26 | 46.17 |
CC=C(C)C#CC(=O)C1=NC=CS1 | CC=C(C)C#CC(=O)c1nccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 191.255 | 53.6515 | 2.2954 | 3 | 0 | 22 | 29.96 |
CC(C=O)C1(O)C=C(C)CS1(=O)=O | CC1=CC(O)(C(C)C=O)S(=O)(=O)C1 | false | CCC(C)C1(C)CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 204.247 | 47.7216 | -0.1153 | 4 | 1 | 25 | 71.44 |
CC1=CC(O)=C2OC(N)=NC2=C1Cl | Cc1cc(O)c2oc(N)nc2c1Cl | false | CC1CC2C(C)CC(C)C(C)C2C1 | c1ccc2ocnc2c1 | 198.609 | 49.8332 | 2.07742 | 4 | 2 | 20 | 72.28 |
CCN=C1CC2=C(CN1)C(Cl)=CS2 | CCN=C1Cc2scc(Cl)c2CN1 | false | CCCC1CCC2C(C)CCC2C1 | N=C1Cc2sccc2CN1 | 214.721 | 57.8487 | 2.4656 | 2 | 1 | 24 | 24.39 |
CC(=O)N(CC(=C)C=C)S(C)(=O)=O | C=CC(=C)CN(C(C)=O)S(C)(=O)=O | false | CCC(C)CC(C(C)C)C(C)(C)C | 203.263 | 51.5678 | 0.5367 | 3 | 0 | 26 | 54.45 | |
NC1C(O)CC1(O)C1=C(N)SC=C1 | Nc1sccc1C1(O)CC(O)C1N | false | CC1CC(C)(C2CCCC2C)C1C | c1cc(C2CCC2)cs1 | 200.263 | 51.2274 | -0.3902 | 5 | 4 | 25 | 92.5 |
CC(=C)NS(=O)(=O)NC(=O)CC#C | C#CCC(=O)NS(=O)(=O)NC(=C)C | false | CCCC(C)CC(C)(C)CC(C)C | 202.235 | 48.4622 | -0.5061 | 3 | 2 | 23 | 75.27 | |
OC1CNC(=S)N(NCC#C)C=C1 | C#CCNN1C=CC(O)CNC1=S | false | CCCCC1CCC(C)CCC1C | S=C1NC=CCCN1 | 197.263 | 54.4222 | -0.8111 | 3 | 3 | 24 | 47.53 |
N=C1NC=C(S1)C#CC1=CCCO1 | N=c1[nH]cc(C#CC2=CCCO2)s1 | false | CC1CCC(CCC2CCCC2)C1 | N=c1[nH]cc(C#CC2=CCCO2)s1 | 192.243 | 50.0544 | 1.21137 | 3 | 2 | 21 | 48.87 |
NN=C(CCC1=CSN=C1)CC#C | C#CCC(CCc1cnsc1)=NN | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 193.275 | 55.5074 | 1.4137 | 4 | 1 | 24 | 51.27 |
CN=CN1CC11CNS(=O)(=O)C1O | CN=CN1CC12CNS(=O)(=O)C2O | false | CCCC1CC12CCC(C)(C)C2C | O=S1(=O)CC2(CN2)CN1 | 205.239 | 46.7823 | -2.0497 | 4 | 2 | 24 | 81.77 |
CC1CCC1OC1CCS(=O)(=O)C1 | CC1CCC1OC1CCS(=O)(=O)C1 | true | CC1CCC1CC1CCC(C)(C)C1 | O=S1(=O)CCC(OC2CCC2)C1 | 204.291 | 50.3298 | 0.9886 | 3 | 0 | 29 | 43.37 |
CCOC1CC(CNC(N)=S)=NO1 | CCOC1CC(CNC(N)=S)=NO1 | true | CCCC1CCC(CCC(C)C)C1 | C1=NOCC1 | 203.267 | 53.3391 | -0.0415 | 4 | 2 | 26 | 68.87 |
CC1CN1C1=CN2SNC(=O)C2=C1 | CC1CN1c1cc2c(=O)[nH]sn2c1 | false | CC1CC1C1CC2CCC(C)C2C1 | O=c1[nH]sn2cc(N3CC3)cc12 | 195.247 | 52.7027 | 0.8976 | 4 | 1 | 22 | 40.28 |
CC1=CC2=C(S1)N(O)C(C#C)=C2O | C#Cc1c(O)c2cc(C)sc2n1O | false | CCC1C(C)C2CC(C)CC2C1C | c1cc2ccsc2[nH]1 | 193.227 | 51.3363 | 1.93542 | 4 | 2 | 20 | 45.39 |
C=NN=C1CNCCOS(=O)(=O)C1 | C=NN=C1CNCCOS(=O)(=O)C1 | true | CCCC1CCCCCC(C)(C)C1 | N=C1CNCCOS(=O)(=O)C1 | 205.239 | 49.5925 | -1.0074 | 6 | 1 | 24 | 80.12 |
CC=CCC1=C2C(=O)C(O)C2=CS1 | CC=CCc1scc2c1C(=O)C2O | false | CCCCC1CCC2C(C)C(C)C12 | O=C1Cc2cscc21 | 194.255 | 52.1273 | 2.0964 | 3 | 1 | 23 | 37.3 |
CC=CC1C=NN2C=C(O)SC2=N1 | CC=CC1C=NN2C=C(O)SC2=N1 | true | CCCC1CCC2CC(C)CC2C1 | C1=CN2N=CCN=C2S1 | 195.247 | 54.6708 | 1.6922 | 5 | 1 | 22 | 48.19 |
CN(N1CC1)C1=NS(=O)(=O)C=C1N | CN(C1=NS(=O)(=O)C=C1N)N1CC1 | false | CC1CC(C)(C)CC1C(C)C1CC1 | O=S1(=O)C=CC(NN2CC2)=N1 | 202.239 | 47.9612 | -1.3092 | 5 | 1 | 23 | 78.77 |
CC(CNN=CN(C)C)S(N)(=O)=O | CC(CNN=CN(C)C)S(N)(=O)=O | true | CC(C)CCCCC(C)C(C)(C)C | 208.287 | 52.7509 | -1.2421 | 4 | 2 | 29 | 87.79 |
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