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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC#CCC1CC1(CO)S(N)(=O)=O | CC#CCC1CC1(CO)S(N)(=O)=O | true | CCCCC1CC1(CC)C(C)(C)C | C1CC1 | 203.263 | 49.098 | -0.5607 | 3 | 2 | 26 | 80.39 |
CC(CNC(=S)N1C=CC=C1)=NO | CC(CNC(=S)n1cccc1)=NO | false | CCC(C)CCC(C)C1CCCC1 | c1cc[nH]c1 | 197.263 | 55.3262 | 1.0608 | 4 | 2 | 24 | 49.55 |
ON1C2C(CC2(NC1=S)C=O)C#C | C#CC1CC2(C=O)NC(=S)N(O)C12 | false | CCC1CC2(CC)CC(C)C(C)C12 | S=C1NC2CCC2N1 | 196.231 | 48.8822 | -0.4749 | 3 | 2 | 21 | 52.57 |
CC1(C)C2NC2C23NC(=S)NC2C13 | CC1(C)C2NC2C23NC(=S)NC2C13 | true | CC1CC2C3C(C)(C)C4CC4C23C1 | S=C1NC2C3CC4NC4C32N1 | 195.291 | 53.3711 | -0.4185 | 2 | 3 | 26 | 46 |
OC1COC2=C(C(=C)C=C2)S1(=O)=O | C=C1C=CC2=C1S(=O)(=O)C(O)CO2 | false | CC1CCC2CCC(C)C(C)(C)C12 | C=C1C=CC2=C1S(=O)(=O)CCO2 | 200.215 | 46.1846 | 0.0874 | 4 | 1 | 21 | 63.6 |
CC1NCC=CON2SC(=O)C=C12 | CC1NCC=COn2sc(=O)cc21 | false | CC1CC2CCCCCC(C)C2C1 | O=c1cc2n(s1)OC=CCNC2 | 198.247 | 50.7167 | 0.5163 | 5 | 1 | 23 | 43.26 |
ClC1=CC=CC2=CN3N=CCC3=C12 | Clc1cccc2cn3c(c12)CC=N3 | false | CC1CCCC2CC3CCCC3C12 | C1=Nn2cc3ccccc3c2C1 | 190.633 | 54.542 | 2.6847 | 2 | 0 | 20 | 17.29 |
CNC1C(O)C=CNC(=S)NC1=C | C=C1NC(=S)NC=CC(O)C1NC | false | CCC1C(C)CCCC(C)CC1C | C=C1CCC=CNC(=S)N1 | 199.279 | 56.0039 | -0.5596 | 3 | 4 | 26 | 56.32 |
CN=C1NC(=S)NCCCC1C=C | C=CC1CCCNC(=S)NC1=NC | false | CCC1CCCCC(C)CC1CC | N=C1CCCCNC(=S)N1 | 197.307 | 60.0164 | 1.0748 | 2 | 2 | 28 | 36.42 |
CNN=C1C(=O)CC(=CC)S1(=O)=O | CC=C1CC(=O)C(=NNC)S1(=O)=O | false | CCCC1C(C)CC(CC)C1(C)C | C=C1CC(=O)C(=N)S1(=O)=O | 202.235 | 48.7955 | -0.1893 | 5 | 1 | 23 | 75.6 |
CNN1C2C(O)C2(C)N(C=N)C1=S | CNN1C(=S)N(C=N)C2(C)C(O)C12 | false | CCC1C(C)C(CC)C2(C)C(C)C12 | S=C1NC2CC2N1 | 200.267 | 52.3192 | -0.86783 | 4 | 3 | 25 | 62.59 |
OC1=C(SN=C1)C1NC(=O)NC1=C | C=C1NC(=O)NC1c1sncc1O | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1NC(=O)NC1c1ccns1 | 197.219 | 47.3272 | 0.7163 | 4 | 3 | 20 | 74.25 |
NCC(=O)NC1CC(C1)S(N)(=O)=O | NCC(=O)NC1CC(S(N)(=O)=O)C1 | false | CCC(C)CC1CC(C(C)(C)C)C1 | C1CCC1 | 207.255 | 47.1143 | -2.1192 | 4 | 3 | 26 | 115.28 |
CC(C)N1NC(C=C)C(C)NC1=S | C=CC1NN(C(C)C)C(=S)NC1C | false | CCC1CC(C(C)C)C(C)CC1C | S=C1NCCNN1 | 199.323 | 59.2914 | 1.0326 | 2 | 2 | 30 | 27.3 |
NN(CC1=NC=C(O)C=C1Cl)C=N | N=CN(N)Cc1ncc(O)cc1Cl | false | CCC(C)CC1CCC(C)CC1C | c1ccncc1 | 200.629 | 49.4259 | 0.72337 | 4 | 3 | 22 | 86.23 |
C=CC1=CC=NN=C1C1=CC=CS1 | C=Cc1ccnnc1-c1cccs1 | false | CCC1CCCCC1C1CCCC1 | c1cnnc(-c2cccs2)c1 | 188.255 | 55.436 | 2.8481 | 3 | 0 | 21 | 25.78 |
C=CCN1OS(=O)(=O)C2=CC=NN12 | C=CCN1OS(=O)(=O)c2ccnn21 | false | CCCC1CC(C)(C)C2CCCC12 | O=S1(=O)ONn2nccc21 | 201.207 | 43.7788 | -0.359 | 6 | 0 | 20 | 64.43 |
CC1CCCC2(O)C1NNS2(=O)=O | CC1CCCC2(O)C1NNS2(=O)=O | true | CC1CCCC2(C)C1CCC2(C)C | O=S1(=O)NNC2CCCCC21 | 206.267 | 46.944 | -0.6988 | 4 | 3 | 27 | 78.43 |
OCC1COC2=NC=NN2S1(=O)=O | O=S1(=O)C(CO)COc2ncnn21 | false | CCC1CCC2CCCC2C1(C)C | O=S1(=O)CCOc2ncnn21 | 205.195 | 40.7086 | -1.7907 | 7 | 1 | 20 | 94.31 |
NN1C(=O)C(=C)OC(C=C)S1(=O)=O | C=CC1OC(=C)C(=O)N(N)S1(=O)=O | false | CCC1CC(C)C(C)C(C)C1(C)C | C=C1OCS(=O)(=O)NC1=O | 204.207 | 44.1632 | -0.9255 | 5 | 1 | 21 | 89.7 |
CC1=NSC(OCC(CO)CO)=N1 | Cc1nsc(OCC(CO)CO)n1 | false | CCC(CC)CCC1CCC(C)C1 | c1ncsn1 | 204.251 | 47.8026 | -0.17388 | 6 | 2 | 25 | 75.47 |
CC(CC1=C(N)N=NS1)C(C)(C)N | CC(Cc1snnc1N)C(C)(C)N | false | CC1CCCC1CC(C)C(C)(C)C | c1csnn1 | 200.311 | 55.4558 | 1.0362 | 5 | 2 | 29 | 77.82 |
CC(C)=CC1=C(C)C(Cl)=C(CO)O1 | CC(C)=Cc1oc(CO)c(Cl)c1C | false | CCC1CC(CC(C)C)C(C)C1C | c1ccoc1 | 200.665 | 53.7028 | 3.15692 | 2 | 1 | 26 | 33.37 |
CC(=O)OC1C(C#N)C2=CSC=C12 | CC(=O)OC1c2cscc2C1C#N | false | CCC1C2CCCC2C1CC(C)C | c1scc2c1CC2 | 193.227 | 47.18 | 1.97308 | 4 | 0 | 20 | 50.09 |
CC(C)=C(C#CC=C)S(=O)(=O)C=C | C=CC#CC(=C(C)C)S(=O)(=O)C=C | false | CCCCC(C(C)C)C(C)(C)CC | 196.271 | 55.4638 | 2.028 | 2 | 0 | 25 | 34.14 | |
CN=C(N)C#CS(=O)(=O)C(C)CO | CN=C(N)C#CS(=O)(=O)C(C)CO | true | CCC(C)CCC(C)(C)C(C)CC | 204.251 | 50.79 | -1.2701 | 4 | 2 | 25 | 92.75 | |
NC=C(C(C=C)=NO)C1=NSC=C1 | C=CC(=NO)C(=CN)c1ccsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsc1 | 195.247 | 53.6969 | 1.4589 | 5 | 2 | 22 | 71.5 |
CC1(O)C2(CC2)OC(=O)CS1(=O)=O | CC1(O)C2(CC2)OC(=O)CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C2(CC2)C1 | O=C1CS(=O)(=O)CC2(CC2)O1 | 206.219 | 42.4676 | -0.8009 | 5 | 1 | 23 | 80.67 |
CC(O)C=C1C(=C)CC2=C1SN=N2 | C=C1Cc2nnsc2C1=CC(C)O | false | CC(C)CC1C(C)CC2CCCC21 | C=C1Cc2nnsc2C1=C | 194.259 | 52.4108 | 1.4146 | 4 | 1 | 23 | 46.01 |
CCS(=O)(=O)C(=C)C1C2CC1CC2 | C=C(C1C2CCC1C2)S(=O)(=O)CC | false | CCC(C)(C)C(C)C1C2CCC1C2 | C1CC2CC1C2 | 200.303 | 52.9218 | 1.9809 | 2 | 0 | 29 | 34.14 |
CC1=C2NC(COC(N)=O)C2=NS1 | Cc1snc2c1NC2COC(N)=O | false | CC(C)CCC1CC2C(C)CCC12 | c1snc2c1NC2 | 199.235 | 48.7501 | 1.01342 | 5 | 2 | 22 | 77.24 |
COC1=C(SC=C1)C=CCC=NO | COc1ccsc1C=CCC=NO | false | CCCCCCC1CCCC1CC | c1ccsc1 | 197.259 | 54.8005 | 2.62 | 4 | 1 | 24 | 41.82 |
ClC1=C2COC(=CNC=N)N2N=C1 | N=CNC=C1OCc2c(Cl)cnn21 | false | CCCCC1CCC2C(C)CCC12 | C=C1OCc2ccnn21 | 198.613 | 48.2184 | 1.01927 | 4 | 2 | 20 | 62.93 |
CNC1=C2CC(NC(N)=S)C2=CS1 | CNc1scc2c1CC2NC(N)=S | false | CCC1CCC2C(CC(C)C)CC12 | c1scc2c1CC2 | 213.331 | 60.2318 | 1.2202 | 3 | 3 | 24 | 50.08 |
CON=C1CCNC(=S)N(C)C1=N | CON=C1CCNC(=S)N(C)C1=N | true | CCCC1CCCC(C)C(C)C1C | N=C1CCNC(=S)NC1=N | 200.267 | 55.1514 | 0.17607 | 4 | 2 | 25 | 60.71 |
CC1C=CS(=O)(=O)CCON1C=N | CC1C=CS(=O)(=O)CCON1C=N | true | CCC1CCCC(C)(C)CCC1C | O=S1(=O)C=CCNOCC1 | 204.251 | 48.9635 | 0.15767 | 4 | 1 | 25 | 70.46 |
CCNC(=S)N1CC(CN)C(=O)N1 | CCNC(=S)N1CC(CN)C(=O)N1 | true | CCCC(C)C1CC(C)C(CC)C1 | O=C1CCNN1 | 202.283 | 53.6678 | -1.1975 | 3 | 3 | 27 | 70.39 |
ONC(=S)N1CCC(=O)C(C1)C=C | C=CC1CN(C(=S)NO)CCC1=O | false | CCC(C)C1CCC(C)C(CC)C1 | O=C1CCNCC1 | 200.263 | 52.4042 | 0.3271 | 3 | 2 | 25 | 52.57 |
CCC(CO)S(=O)(=O)NN1CCC1 | CCC(CO)S(=O)(=O)NN1CCC1 | true | CCC(CC)C(C)(C)CC1CCC1 | C1CNC1 | 208.283 | 49.4103 | -0.7026 | 4 | 2 | 29 | 69.64 |
CC1(NC(N)=S)C(CO)C1(N)C#C | C#CC1(N)C(CO)C1(C)NC(N)=S | false | CCC1C(C)(CC)C1(C)CC(C)C | C1CC1 | 199.279 | 54.6533 | -1.4689 | 3 | 4 | 26 | 84.3 |
CC=CNC(=S)N(CC#C)CC#C | C#CCN(CC#C)C(=S)NC=CC | false | CCCCC(C)C(CCC)CCC | 192.287 | 59.7867 | 0.9629 | 1 | 1 | 25 | 15.27 | |
CCCCN(C)C1=C(SC=C1)C#C | C#Cc1sccc1N(C)CCCC | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 193.315 | 60.432 | 2.9657 | 2 | 0 | 28 | 3.24 |
CC12CC1C(O)(CNC2)S(O)(=O)=O | CC12CNCC(O)(S(=O)(=O)O)C1C2 | false | CC12CCCC(C)(C(C)(C)C)C1C2 | C1CC2CC2CN1 | 207.251 | 45.5821 | -0.8078 | 4 | 3 | 26 | 86.63 |
CCC(=CCS(=O)(=O)C#C)C=NO | C#CS(=O)(=O)CC=C(C=NO)CC | false | CCCC(CC)CCC(C)(C)CC | 201.247 | 51.2723 | 0.7883 | 4 | 1 | 24 | 66.73 | |
COC1=C(C)C(C#C)S(=O)(=O)CC1 | C#CC1C(C)=C(OC)CCS1(=O)=O | false | CCC1CCC(C)(C)C(CC)C1C | O=S1(=O)CC=CCC1 | 200.259 | 50.7338 | 0.7271 | 3 | 0 | 25 | 43.37 |
CNCC1CC2(C)CNC(=S)NC12 | CNCC1CC2(C)CNC(=S)NC12 | true | CCCC1CC2(C)CCC(C)CC12 | S=C1NCC2CCC2N1 | 199.323 | 57.6651 | 0.0783 | 2 | 3 | 30 | 36.09 |
CN(CC1NCC=C1)S(=O)(=O)CN | CN(CC1C=CCN1)S(=O)(=O)CN | false | CCC(C)(C)C(C)CC1CCCC1 | C1=CCNC1 | 205.283 | 51.5349 | -1.3078 | 4 | 2 | 28 | 75.43 |
CCC12NN=CC(OS1(=O)=O)C2N | CCC12NN=CC(OS1(=O)=O)C2N | true | CCC12CCCC(CC1(C)C)C2C | O=S1(=O)OC2C=NNC1C2 | 205.239 | 46.4179 | -1.2624 | 6 | 2 | 24 | 93.78 |
CCC=C1C(=C)C=C(C=O)S1(=O)=O | C=C1C=C(C=O)S(=O)(=O)C1=CCC | false | CCCC1C(C)CC(CC)C1(C)C | C=C1C=CS(=O)(=O)C1=C | 198.243 | 50.5808 | 1.3477 | 3 | 0 | 23 | 51.21 |
ClC1=CC2=NC3CC3(C=O)N2N=C1 | O=CC12CC1N=C1C=C(Cl)C=NN12 | false | CCC12CC1CC1CC(C)CCC12 | C1=CC2=NC3CC3N2N=C1 | 195.609 | 48.902 | 0.5326 | 4 | 0 | 19 | 45.03 |
CC1(CC=C)CC2NC1CS2(=O)=O | C=CCC1(C)CC2NC1CS2(=O)=O | false | CCCC1(C)CC2CC1CC2(C)C | O=S1(=O)CC2CCC1N2 | 201.291 | 52.0365 | 0.6852 | 3 | 1 | 28 | 46.17 |
OC(CCC1CO1)C1=NNC(=N)S1 | N=c1[nH]nc(C(O)CCC2CO2)s1 | false | CC1CCC(C(C)CCC2CC2)C1 | N=c1[nH]nc(CCCC2CO2)s1 | 201.251 | 46.2532 | 0.16307 | 5 | 3 | 24 | 85.29 |
CC1CC2C1NC(=O)C2S(O)(=O)=O | CC1CC2C1NC(=O)C2S(=O)(=O)O | false | CC1CC2C1CC(C)C2C(C)(C)C | O=C1CC2CCC2N1 | 205.235 | 44.5383 | -0.6028 | 3 | 2 | 24 | 83.47 |
CC1OC(CC=O)C2=C1SC(N)=N2 | CC1OC(CC=O)c2nc(N)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | c1nc2c(s1)COC2 | 198.247 | 49.4484 | 1.4466 | 5 | 1 | 23 | 65.21 |
COC1COC2(C(C)C12)S(O)(=O)=O | COC1COC2(S(=O)(=O)O)C(C)C12 | false | CCC1CCC2(C(C)(C)C)C(C)C12 | C1CC2CC2O1 | 208.235 | 43.6826 | -0.1184 | 4 | 1 | 25 | 72.83 |
CNC(=S)NC1CCC(N)C1=NO | CNC(=S)NC1CCC(N)C1=NO | true | CCC(C)CC1CCC(C)C1CC | N=C1CCCC1 | 202.283 | 55.0123 | -0.5998 | 4 | 4 | 27 | 82.67 |
C=C(C#C)C1C2C3NC3S(=O)(=O)N12 | C#CC(=C)C1C2C3NC3S(=O)(=O)N12 | false | CCC(C)C1C2C3CC3C(C)(C)C12 | O=S1(=O)C2NC2C2CN21 | 196.231 | 47.0195 | -1.1301 | 3 | 1 | 21 | 59.09 |
CCC1C(C)C(OC)C(C)S1(=O)=O | CCC1C(C)C(OC)C(C)S1(=O)=O | true | CCC1C(C)C(CC)C(C)(C)C1C | O=S1(=O)CCCC1 | 206.307 | 52.4218 | 1.233 | 3 | 0 | 31 | 43.37 |
CC1OC1C1OC(C)C2=CSN=C12 | CC1OC(C2OC2C)c2nscc21 | false | CC1CC(C2CC2C)C2CCCC12 | c1snc2c1COC2C1CO1 | 197.259 | 48.69 | 2.0627 | 4 | 0 | 24 | 34.65 |
CN(N)C(=N)C1OC2=NSC(C)=C12 | Cc1snc2c1C(C(=N)N(C)N)O2 | false | CC(C)C(C)C1CC2CCC(C)C21 | c1snc2c1CO2 | 198.251 | 49.8971 | 0.66779 | 5 | 2 | 23 | 75.23 |
CN1SC(=NC1=O)C(=C)C(=O)C=C | C=CC(=O)C(=C)c1nc(=O)n(C)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | O=c1ncs[nH]1 | 196.231 | 51.593 | 0.6101 | 5 | 0 | 21 | 51.96 |
CC(CC=CC(O)=O)S(=O)(=O)CO | CC(CC=CC(=O)O)S(=O)(=O)CO | false | CCC(C)(C)C(C)CCCC(C)C | 208.235 | 46.8604 | -0.2296 | 4 | 2 | 25 | 91.67 | |
C=C1C2CS(=O)(=O)C1C1C=COC21 | C=C1C2CS(=O)(=O)C1C1C=COC21 | true | CC1C2CC(C)(C)C1C1CCCC21 | C=C1C2CS(=O)(=O)C1C1C=COC21 | 198.243 | 47.7078 | 0.4981 | 3 | 0 | 23 | 43.37 |
CCNC1C(OC)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)C(NCC)C1OC | false | CCCC1C(CC)C(C)CC1(C)C | C=C1CCS(=O)(=O)C1 | 205.279 | 51.1885 | -0.0784 | 4 | 1 | 28 | 55.4 |
CNC1=C(SC(=O)N1)C=C(C)CO | CNc1[nH]c(=O)sc1C=C(C)CO | false | CCC(C)CC1CC(C)CC1CC | O=c1[nH]ccs1 | 200.263 | 55.2232 | 0.8737 | 4 | 3 | 25 | 65.12 |
NC1=CC2=C(CCC(CC=C)=C2)S1 | C=CCC1=Cc2cc(N)sc2CC1 | false | CCCC1CCC2CC(C)CC2C1 | C1=Cc2ccsc2CC1 | 191.299 | 59.8434 | 3.236 | 2 | 1 | 26 | 26.02 |
NS(=O)(=O)N1C2CC3OC2C=CC13 | NS(=O)(=O)N1C2C=CC3OC2CC31 | false | CC(C)(C)C1C2CCC3CC2CC31 | C1=CC2OC3CC2NC13 | 202.235 | 44.9402 | -1.03 | 3 | 1 | 23 | 72.63 |
CON(C=O)C1=NS(=O)(=O)N2CC12 | CON(C=O)C1=NS(=O)(=O)N2CC12 | true | CCC(CC)C1CC(C)(C)C2CC12 | O=S1(=O)N=CC2CN21 | 205.195 | 41.7608 | -1.6527 | 4 | 0 | 20 | 79.05 |
CN=C1N=C(N2CCC12)S(N)(=O)=O | CN=C1N=C(S(N)(=O)=O)N2CCC12 | false | CCC1CC(C(C)(C)C)C2CCC12 | N=C1N=CN2CCC12 | 202.239 | 49.0122 | -1.2529 | 4 | 1 | 23 | 88.12 |
CC1NCC(=O)C2=C1C(=O)SN2C | CC1NCC(=O)c2c1c(=O)sn2C | false | CC1CCC(C)C2C(C)CC(C)C12 | O=C1CNCc2c1[nH]sc2=O | 198.247 | 50.3082 | 0.2937 | 5 | 1 | 23 | 51.1 |
O=S1(=O)CC(C=C1)C1CCCCO1 | O=S1(=O)C=CC(C2CCCCO2)C1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)C=CC(C2CCCCO2)C1 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
OCC(=O)C1=NC2=C(SC=N2)C1=C | C=C1C(C(=O)CO)=Nc2ncsc21 | false | CCC(C)C1CC2CCCC2C1C | C=C1C=Nc2ncsc21 | 194.215 | 50.3358 | 0.8038 | 5 | 1 | 19 | 62.55 |
ON1C(=S)N2OCCC2C=C1C#N | N#CC1=CC2CCON2C(=S)N1O | false | CCC1CC2CCCC2C(C)C1C | S=C1NC=CC2CCON12 | 197.219 | 46.1155 | 0.38948 | 4 | 1 | 20 | 59.73 |
CCC1=C(O)N(C=C1C#N)C(N)=S | CCc1c(C#N)cn(C(N)=S)c1O | false | CCC1CC(C(C)C)C(C)C1CC | c1cc[nH]c1 | 195.247 | 52.3732 | 0.71948 | 4 | 2 | 22 | 74.97 |
CCC12CC1NC=C(C2)S(O)(=O)=O | CCC12CC(S(=O)(=O)O)=CNC1C2 | false | CCC12CC(C(C)(C)C)CCC1C2 | C1=CNC2CC2C1 | 203.263 | 48.5133 | 0.8776 | 3 | 2 | 26 | 66.4 |
CC1C(CC#N)C1C1=C(Cl)C=CS1 | CC1C(CC#N)C1c1sccc1Cl | false | CCCC1C(C)C1C1CCCC1C | c1csc(C2CC2)c1 | 211.717 | 54.954 | 3.66468 | 2 | 0 | 23 | 23.79 |
CON1C=CC(C)(OC=C)S1(=O)=O | C=COC1(C)C=CN(OC)S1(=O)=O | false | CCCC1(C)CCC(CC)C1(C)C | O=S1(=O)CC=CN1 | 205.235 | 46.5948 | 0.5832 | 4 | 0 | 24 | 55.84 |
C=C1C(CC2=C(C=CS2)C1=O)C=O | C=C1C(=O)c2ccsc2CC1C=O | false | CCC1CC2CCCC2C(C)C1C | C=C1CCc2sccc2C1=O | 192.239 | 51.0475 | 1.8582 | 3 | 0 | 21 | 34.14 |
CC(=CCO)S(=O)(=O)N1CCCN1 | CC(=CCO)S(=O)(=O)N1CCCN1 | true | CCCC(C)C(C)(C)C1CCCC1 | C1CNNC1 | 206.267 | 49.0883 | -0.5774 | 4 | 2 | 27 | 69.64 |
CN(C1CCOC1)C1=C(O)SC=N1 | CN(c1ncsc1O)C1CCOC1 | false | CC1CCCC1C(C)C1CCCC1 | c1nc(NC2CCOC2)cs1 | 200.263 | 51.4058 | 1.0738 | 5 | 1 | 25 | 45.59 |
O=C1NC(=S)N2CC2C2(CN12)C#C | C#CC12CN1C(=O)NC(=S)N1CC12 | false | CCC12CC1C(C)CC(C)C1CC12 | O=C1NC(=S)N2CC2C2CN12 | 193.231 | 49.8937 | -0.6337 | 2 | 1 | 20 | 35.12 |
OC1=C(Cl)C2=C(S1)C1NCC=C1O2 | Oc1sc2c(c1Cl)OC1=CCNC12 | false | CC1CC2C3CCCC3CC2C1C | C1=C2Oc3ccsc3C2NC1 | 215.661 | 50.4485 | 2.0277 | 4 | 2 | 19 | 41.49 |
CNC(=S)N(O)CCCNC(C)C | CNC(=S)N(O)CCCNC(C)C | true | CCC(C)C(C)CCCCC(C)C | 205.327 | 57.9059 | 0.57 | 3 | 3 | 32 | 47.53 | |
OCCC(=C)CC1=NC=CS1(=O)=O | C=C(CCO)CC1=NC=CS1(=O)=O | false | CCCC(C)CC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 201.247 | 50.9546 | 0.6132 | 4 | 1 | 24 | 66.73 |
O=S1(=O)NCC2=CC3(CCN3)CN12 | O=S1(=O)NCC2=CC3(CCN3)CN21 | false | CC1(C)CCC2CC3(CCC3)CC21 | O=S1(=O)NCC2=CC3(CCN3)CN21 | 201.251 | 47.0622 | -1.234 | 3 | 2 | 24 | 61.44 |
CC12NCC(ONS1(=O)=O)C1NC21 | CC12NCC(ONS1(=O)=O)C1NC12 | false | CC1(C)CCC2CCC1(C)C1CC21 | O=S1(=O)NOC2CNC1C1NC21 | 205.239 | 44.0479 | -2.1206 | 5 | 3 | 24 | 89.37 |
CC(O)(CO)C1=C(Cl)C=NC=C1Cl | CC(O)(CO)c1c(Cl)cncc1Cl | false | CCC(C)(C)C1C(C)CCCC1C | c1ccncc1 | 222.071 | 50.9136 | 1.5882 | 3 | 2 | 22 | 53.35 |
CC1C=CC(=C)C2C=CNC(=S)N12 | C=C1C=CC(C)N2C(=S)NC=CC12 | false | CC1CCC(C)C2C(C)CCCC12 | C=C1C=CCN2C(=S)NC=CC12 | 192.287 | 58.2427 | 1.5733 | 1 | 1 | 25 | 15.27 |
CCC1CC(N)C2=CS(=O)(=O)OC12 | CCC1CC(N)C2=CS(=O)(=O)OC21 | false | CCC1CC(C)C2CC(C)(C)CC12 | O=S1(=O)C=C2CCCC2O1 | 203.263 | 48.2492 | 0.3561 | 4 | 1 | 26 | 69.39 |
NC1=C(SC=C1)C1NC1C=CCO | Nc1ccsc1C1NC1C=CCO | false | CCCCC1CC1C1CCCC1C | c1csc(C2CN2)c1 | 196.275 | 54.6219 | 0.8917 | 4 | 3 | 25 | 68.19 |
COC(CNN=CC=C)S(O)(=O)=O | C=CC=NNCC(OC)S(=O)(=O)O | false | CCCCCCC(CC)C(C)(C)C | 208.239 | 49.0373 | -0.3919 | 5 | 2 | 25 | 87.99 | |
CC1(CCO)CNN=C2SC=NN12 | CC1(CCO)CNN=C2SC=NN21 | false | CCCC1(C)CCCC2CCCC21 | C1=NN2CCNN=C2S1 | 200.267 | 53.4675 | -0.0062 | 6 | 2 | 25 | 60.22 |
COC1C(C)NC2C1(C)OS2(=O)=O | COC1C(C)NC2C1(C)OS2(=O)=O | true | CCC1C(C)CC2C(C)(C)CC12C | O=S1(=O)OC2CCNC21 | 207.251 | 45.5925 | -0.5621 | 5 | 1 | 26 | 64.63 |
CC1=C(OC2=CSN=C2N)N=CN1 | Cc1[nH]cnc1Oc1csnc1N | false | CC1CCCC1CC1CCCC1C | c1nc(Oc2cnsc2)c[nH]1 | 196.235 | 49.9251 | 1.54912 | 5 | 2 | 21 | 76.82 |
CS(=O)(=O)C1(O)CCCC2CC12O | CS(=O)(=O)C1(O)CCCC2CC21O | false | CC(C)(C)C1(C)CCCC2CC21C | C1CCC2CC2C1 | 206.263 | 46.7014 | -0.3455 | 4 | 2 | 27 | 74.6 |
O=S(=O)(C#C)C1OCC2=NON=C12 | C#CS(=O)(=O)C1OCc2nonc21 | false | CCC(C)(C)C1CCC2CCCC21 | C1OCc2nonc21 | 200.175 | 39.5808 | -0.3961 | 6 | 0 | 17 | 82.29 |
C=C1N(CC#N)S(=O)(=O)NC11CC1 | C=C1N(CC#N)S(=O)(=O)NC12CC2 | false | CCCC1C(C)C2(CC2)CC1(C)C | C=C1NS(=O)(=O)NC12CC2 | 199.235 | 45.4795 | -0.29372 | 3 | 1 | 22 | 73.2 |
O=S1(=O)NNC23CC12CCCC=C3 | O=S1(=O)NNC23C=CCCCC21C3 | false | CC1(C)CCC23CCCCCC12C3 | O=S1(=O)NNC23C=CCCCC21C3 | 200.263 | 48.2612 | 0.0454 | 3 | 2 | 25 | 58.2 |
CC1CC11CS(=O)(=O)C2C1CC2=O | CC1CC12CS(=O)(=O)C1C(=O)CC12 | false | CC1CC2C1C(C)(C)CC21CC1C | O=C1CC2C1S(=O)(=O)CC21CC1 | 200.259 | 46.9028 | 0.3986 | 3 | 0 | 25 | 51.21 |
O=CC1CNC2=C(SC=C2O1)C=O | O=Cc1scc2c1NCC(C=O)O2 | false | CCC1CCC2C(CC)CCC2C1 | c1scc2c1NCCO2 | 197.215 | 48.6762 | 0.9324 | 5 | 1 | 20 | 55.4 |
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