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(C)(CN)NN(C=C)S(N)(=O)=O | C=CN(NC(C)(C)CN)S(N)(=O)=O | false | CCC(CC(C)(C)CC)C(C)(C)C | 208.287 | 51.4123 | -1.1227 | 4 | 3 | 29 | 101.45 | |
CC(=C)C1CC2NC2CNC(=S)N1 | C=C(C)C1CC2NC2CNC(=S)N1 | false | CC1CCC2CC2CC(C(C)C)C1 | S=C1NCCC2NC2CN1 | 197.307 | 57.6671 | 0.1393 | 2 | 3 | 28 | 46 |
NC(=N)C1=C2C(CC(O)=C2N)=NS1 | N=C(N)c1snc2c1C(N)=C(O)C2 | false | CC(C)C1CCC2CC(C)C(C)C21 | C1=Cc2csnc2C1 | 196.235 | 50.5703 | 0.16857 | 5 | 4 | 21 | 109.01 |
CN1SC(=O)C(NC2CC2)=C1CN | Cn1sc(=O)c(NC2CC2)c1CN | false | CCC1C(C)CC(C)C1CC1CC1 | O=c1s[nH]cc1NC1CC1 | 199.279 | 54.0961 | 0.4798 | 5 | 2 | 26 | 60.05 |
OCC1CCC=C2CS(=O)(=O)C=C12 | O=S1(=O)C=C2C(=CCCC2CO)C1 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)C=C2CCCC=C2C1 | 200.259 | 49.7626 | 0.6274 | 3 | 1 | 25 | 54.37 |
CON=C1CS(=O)(=O)C(OC)C1=C | C=C1C(=NOC)CS(=O)(=O)C1OC | false | CCCC1CC(C)(C)C(CC)C1C | C=C1CS(=O)(=O)CC1=N | 205.235 | 48.1678 | -0.0541 | 5 | 0 | 24 | 64.96 |
O=S1(=O)CC2OCC2ON=CCN1 | O=S1(=O)CC2OCC2ON=CCN1 | true | CC1(C)CCCCCC2CCC2C1 | O=S1(=O)CC2OCC2ON=CCN1 | 206.223 | 44.8945 | -1.3108 | 5 | 1 | 23 | 76.99 |
CCCC(N)(CNC=O)S(O)(=O)=O | CCCC(N)(CNC=O)S(=O)(=O)O | false | CCCCC(C)(CCC)C(C)(C)C | 210.255 | 47.4417 | -0.9247 | 4 | 3 | 27 | 109.49 | |
CS(=O)(=O)C1(CN=C(C1)NO)C=C | C=CC1(S(C)(=O)=O)CN=C(NO)C1 | false | CCC1CCC(CC)(C(C)(C)C)C1 | C1=NCCC1 | 204.251 | 49.613 | -0.2632 | 5 | 2 | 25 | 78.76 |
CCOCC(CC1=NSN=C1)C=O | CCOCC(C=O)Cc1cnsn1 | false | CCCCC(CC)CC1CCCC1 | c1cnsn1 | 200.263 | 49.66 | 0.9322 | 5 | 0 | 25 | 52.08 |
O=S1(=O)C2CC3OC1C1OC1C3C2 | O=S1(=O)C2CC3OC1C1OC1C3C2 | true | CC1(C)C2CC3CC1C1CC1C3C2 | O=S1(=O)C2CC3OC1C1OC1C3C2 | 202.231 | 42.7538 | -0.3143 | 4 | 0 | 23 | 55.9 |
CCC1=CC(=NC)N=C1S(N)(=O)=O | CCC1=CC(=NC)N=C1S(N)(=O)=O | true | CCC1CC(CC)C(C(C)(C)C)C1 | N=C1C=CC=N1 | 201.251 | 52.2752 | 0.0517 | 3 | 1 | 24 | 84.88 |
CC1N=CNN(C=C)C=NS1(=O)=O | C=CN1C=NS(=O)(=O)C(C)N=CN1 | false | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CN=CNNC=N1 | 202.239 | 50.5375 | -0.3175 | 5 | 1 | 23 | 74.13 |
NCCCC(O)C1NC1S(N)(=O)=O | NCCCC(O)C1NC1S(N)(=O)=O | true | CCCCC(C)C1CC1C(C)(C)C | C1CN1 | 209.271 | 48.1141 | -2.3274 | 5 | 4 | 28 | 128.35 |
CN1CC(O)C2=C1SN=C2CC=C | C=CCc1nsc2c1C(O)CN2C | false | CCCC1CCC2C(C)CC(C)C12 | c1nsc2c1CCN2 | 196.275 | 54.2448 | 1.3548 | 4 | 1 | 25 | 36.36 |
CC1=C(N)SC(=N1)C(=C)C(O)C=C | C=CC(O)C(=C)c1nc(C)c(N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1cscn1 | 196.275 | 56.5012 | 1.59382 | 4 | 2 | 25 | 59.14 |
CN=C1N(OC2CC2N)SN=C1C | CN=c1c(C)nsn1OC1CC1N | false | CCC1C(C)CCC1CC1CC1C | N=c1cnsn1OC1CC1 | 200.267 | 49.2884 | -0.68828 | 6 | 1 | 25 | 65.43 |
CC1NC2C3C2C(NC13)S(C)(=O)=O | CC1NC2C3C1NC(S(C)(=O)=O)C23 | false | CC1CC2C3C1CC(C(C)(C)C)C23 | C1NC2C3CNC1C32 | 202.279 | 48.9212 | -1.0648 | 4 | 2 | 27 | 58.2 |
CC1CNC(C)C1S(=O)(=O)NN=C | C=NNS(=O)(=O)C1C(C)CNC1C | false | CCCC(C)(C)C1C(C)CCC1C | C1CCNC1 | 205.283 | 52.0212 | -0.4822 | 4 | 2 | 28 | 70.56 |
ON=C1N(O)C(=C)S(=O)(=O)N1C=C | C=CN1C(=NO)N(O)C(=C)S1(=O)=O | false | CCC1C(C)C(C)C(C)(C)C1CC | C=C1NC(=N)NS1(=O)=O | 205.195 | 42.9428 | -0.3171 | 5 | 2 | 20 | 93.44 |
C=CC1=NCCN1NC(=S)N1CC1 | C=CC1=NCCN1NC(=S)N1CC1 | true | CCC1CCCC1CC(C)C1CC1 | S=C(NN1C=NCC1)N1CC1 | 196.279 | 56.5117 | -0.0084 | 3 | 1 | 25 | 30.64 |
CC1=NN(CCNC=O)S(=O)(=O)C1 | CC1=NN(CCNC=O)S(=O)(=O)C1 | true | CCCCCC1CC(C)CC1(C)C | O=S1(=O)CC=NN1 | 205.239 | 47.6685 | -1.2463 | 4 | 1 | 24 | 78.84 |
COC1=NC=C(C=C1Cl)C(O)C#N | COc1ncc(C(O)C#N)cc1Cl | false | CCC(C)C1CCC(CC)C(C)C1 | c1ccncc1 | 198.609 | 46.3718 | 1.30058 | 4 | 1 | 20 | 66.14 |
CC1=CNC(=N)NC(C#N)S1(=O)=O | CC1=CNC(=N)NC(C#N)S1(=O)=O | true | CCC1CC(C)CCC(C)C1(C)C | N=C1NC=CS(=O)(=O)CN1 | 200.223 | 46.0759 | -0.76025 | 4 | 3 | 21 | 105.84 |
NN=CC1=CC=C2N=C(SN12)C=C | C=Cc1nc2ccc(C=NN)n2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2ncsn2c1 | 192.247 | 54.9414 | 1.3314 | 5 | 1 | 21 | 55.68 |
CC1OCC(=CC=C1)C1=CSC=N1 | CC1C=CC=C(c2cscn2)CO1 | false | CC1CCCC(C2CCCC2)CC1 | C1=CCOCC(c2cscn2)=C1 | 193.271 | 54.645 | 2.5014 | 3 | 0 | 24 | 22.12 |
ON=C1CC(N2CC12)S(=O)(=O)C=C | C=CS(=O)(=O)C1CC(=NO)C2CN21 | false | CCC1CC(C(C)(C)CC)C2CC12 | N=C1CCN2CC12 | 202.235 | 47.2373 | -0.2111 | 5 | 1 | 23 | 69.74 |
C=CC1=NN=CC2=C(C1)SNC2=O | C=CC1=NN=Cc2c(s[nH]c2=O)C1 | false | CCC1CCCC2C(C)CCC2C1 | O=c1[nH]sc2c1C=NN=CC2 | 193.231 | 53.8697 | 0.9534 | 4 | 1 | 20 | 57.58 |
CC(C)OCC=COC1=CC=NS1 | CC(C)OCC=COc1ccns1 | false | CC(C)CCCCCC1CCCC1 | c1cnsc1 | 199.275 | 52.97 | 2.4606 | 4 | 0 | 26 | 31.35 |
CS(=O)(=O)CC1CNC2=C1C=NN2 | CS(=O)(=O)CC1CNc2[nH]ncc21 | false | CC(C)(C)CC1CCC2CCCC21 | c1n[nH]c2c1CCN2 | 201.251 | 49.5292 | -0.0366 | 4 | 2 | 24 | 74.85 |
ON=CC1CS(=O)(=O)C1C=CC#C | C#CC=CC1C(C=NO)CS1(=O)=O | false | CCCCC1C(CCC)CC1(C)C | O=S1(=O)CCC1 | 199.231 | 49.3163 | 0.049 | 4 | 1 | 22 | 66.73 |
COC(=N)N(CS(C)(=O)=O)C(C)C | COC(=N)N(CS(C)(=O)=O)C(C)C | true | CCC(C)C(CC(C)(C)C)C(C)C | 208.283 | 51.4215 | 0.28007 | 4 | 1 | 29 | 70.46 | |
CC12CCS(=O)(=O)C(O1)C(=C)C=C2 | C=C1C=CC2(C)CCS(=O)(=O)C1O2 | false | CC1CCC2(C)CCC(C)(C)C1C2 | C=C1C=CC2CCS(=O)(=O)C1O2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
CC(C12CC=CC1N2)S(=O)(=O)NN | CC(C12CC=CC1N2)S(=O)(=O)NN | true | CCC(C)(C)C(C)C12CCCC1C2 | C1=CC2NC2C1 | 203.267 | 49.1166 | -1.1615 | 4 | 3 | 26 | 94.13 |
COC=CC1=C2NOC(=O)C2=CS1 | COC=Cc1scc2c(=O)o[nH]c12 | false | CCCCC1CCC2C(C)CCC12 | O=c1o[nH]c2cscc12 | 197.215 | 50.7547 | 1.7997 | 4 | 1 | 20 | 55.23 |
C=C1CC=CNC(=O)ONS1(=O)=O | C=C1CC=CNC(=O)ONS1(=O)=O | true | CC1CCCCC(C)C(C)(C)CC1 | C=C1CC=CNC(=O)ONS1(=O)=O | 204.207 | 44.5692 | -0.0219 | 4 | 2 | 21 | 84.5 |
CC(C(C#C)C(=O)C#N)S(C)(=O)=O | C#CC(C(=O)C#N)C(C)S(C)(=O)=O | false | CCC(C)C(CC)C(C)C(C)(C)C | 199.231 | 47.2488 | -0.23842 | 4 | 0 | 22 | 75 | |
CCC1=C(CN)SC=C1C1COC1 | CCc1c(C2COC2)csc1CN | false | CCC1CCC(C2CCC2)C1CC | c1cc(C2COC2)cs1 | 197.303 | 55.1484 | 1.883 | 3 | 1 | 28 | 35.25 |
NC1=C2C=CCOCCN1SC2=O | Nc1c2c(=O)sn1CCOCC=C2 | false | CC1CC2CCCCCCC1C2C | O=c1sn2cc1C=CCOCC2 | 198.247 | 52.8444 | 0.5354 | 5 | 1 | 23 | 57.25 |
NC1C=CON2C(SC=C12)=NC=O | NC1C=COn2c1csc2=NC=O | false | CCCC1CCC2C(C)CCCC12 | N=c1scc2n1OC=CC2 | 197.219 | 46.5844 | -0.4376 | 5 | 1 | 20 | 69.61 |
CNC(=S)N(O)C=NC(C=C)C#C | C#CC(C=C)N=CN(O)C(=S)NC | false | CCC(CC)CCC(C)C(C)CC | 197.263 | 56.5932 | 0.398 | 3 | 2 | 24 | 47.86 | |
CC1CC(=O)C(C#C)N(C)C(=S)N1 | C#CC1C(=O)CC(C)NC(=S)N1C | false | CCC1C(C)CC(C)CC(C)C1C | O=C1CCNC(=S)NC1 | 196.275 | 55.2037 | 0.1558 | 2 | 1 | 25 | 32.34 |
CC12C=CC3CC(C1N23)S(O)(=O)=O | CC12C=CC3CC(S(=O)(=O)O)C1N32 | false | CC(C)(C)C1CC2CCC3(C)C2C13 | C1=CC2C3CCC1N23 | 201.247 | 46.9136 | 0.0278 | 3 | 1 | 24 | 57.38 |
CN1C(=S)NC=C(CO)C=C1N=N | CN1C(=S)NC=C(CO)C=C1N=N | true | CCC1CCC(C)C(C)C(CC)C1 | S=C1NC=CC=CN1 | 198.251 | 51.8962 | 0.55487 | 4 | 3 | 23 | 71.71 |
CN1CCC=C(CS(=O)(=O)N1)C=C | C=CC1=CCCN(C)NS(=O)(=O)C1 | false | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)CC=CCCNN1 | 202.279 | 52.4495 | 0.2687 | 3 | 1 | 27 | 49.41 |
CC1C2C3COC(C12C#N)S3(=O)=O | CC1C2C3COC(C12C#N)S3(=O)=O | true | CCC12C(C)C1C1CCC2C1(C)C | O=S1(=O)C2COC1C1CC12 | 199.231 | 43.1478 | -0.08442 | 4 | 0 | 22 | 67.16 |
CN1C2COS(=O)(=O)C2(C)C1C#C | C#CC1N(C)C2COS(=O)(=O)C12C | false | CCC1C(C)C2CCC(C)(C)C12C | O=S1(=O)OCC2NCC21 | 201.247 | 47.4488 | -0.5791 | 4 | 0 | 24 | 46.61 |
CNN=CC1CN(C1)C(=S)N(C)C | CNN=CC1CN(C(=S)N(C)C)C1 | false | CCCCC1CC(C(C)C(C)C)C1 | C1CNC1 | 200.311 | 58.8997 | -0.0301 | 3 | 1 | 29 | 30.87 |
O=C1CC=C2CS(=O)(=O)NC=CC12 | O=C1CC=C2CS(=O)(=O)NC=CC12 | true | CC1CCC2CC(C)(C)CCCC12 | O=C1CC=C2CS(=O)(=O)NC=CC12 | 199.231 | 47.2595 | -0.0515 | 3 | 1 | 22 | 63.24 |
CC1NC=CS(=O)(=O)NC(=N)C1N | CC1NC=CS(=O)(=O)NC(=N)C1N | true | CC1CCCC(C)(C)CC(C)C1C | N=C1CCNC=CS(=O)(=O)N1 | 204.255 | 49.4953 | -1.32673 | 5 | 4 | 25 | 108.07 |
O=CN(CC1=C(SN=C1)C#C)C=O | C#Cc1sncc1CN(C=O)C=O | false | CCC(CC)CC1CCCC1CC | c1cnsc1 | 194.215 | 47.72 | 0.2392 | 4 | 0 | 19 | 50.27 |
CC1C(C)S(=O)(=O)N2OCOC=C12 | CC1C2=COCON2S(=O)(=O)C1C | false | CC1C2CCCCC2C(C)(C)C1C | O=S1(=O)CCC2=COCON21 | 205.235 | 44.5048 | 0.4171 | 4 | 0 | 24 | 55.84 |
C=CN1C(CONC=N)CS1(=O)=O | C=CN1C(CONC=N)CS1(=O)=O | true | CCCCCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 205.239 | 47.4822 | -0.72783 | 4 | 2 | 24 | 82.49 |
CC(C=NN)C1=C2CCCC2=CS1 | CC(C=NN)c1scc2c1CCC2 | false | CCCC(C)C1CCC2CCCC21 | c1scc2c1CCC2 | 194.303 | 57.4384 | 2.2848 | 3 | 1 | 27 | 38.38 |
CC=CCC1=C(O)C2=C(NCC2)S1 | CC=CCc1sc2c(c1O)CCN2 | false | CCCCC1CC2CCCC2C1C | c1cc2c(s1)NCC2 | 195.287 | 56.6955 | 2.5403 | 3 | 2 | 26 | 32.26 |
C=NN1C(CCC1=O)C1=CC=CS1 | C=NN1C(=O)CCC1c1cccs1 | false | CCC1C(C)CCC1C1CCCC1 | O=C1CCC(c2cccs2)N1 | 194.259 | 52.689 | 2.0272 | 3 | 0 | 23 | 32.67 |
NC(=N)C=C(N)C1OC1S(O)(=O)=O | N=C(N)C=C(N)C1OC1S(=O)(=O)O | false | CC(C)CC(C)C1CC1C(C)(C)C | C1CO1 | 207.211 | 44.3941 | -1.62233 | 5 | 4 | 22 | 142.79 |
CC(CC(=C)C1=CSC=C1)N1CC1 | C=C(CC(C)N1CC1)c1ccsc1 | false | CC(CC(C)C1CC1)C1CCCC1 | C=C(CCN1CC1)c1ccsc1 | 193.315 | 59.005 | 2.8555 | 2 | 0 | 28 | 3.01 |
CC#CC1CC11NC(=S)NC1=NN | CC#CC1CC12NC(=S)NC2=NN | false | CCCC1CC12CC(C)CC2CC | N=C1NC(=S)NC12CC2 | 194.263 | 54.7798 | -0.4817 | 3 | 3 | 23 | 62.44 |
CC1CC(C)(C#CCO)S(=O)(=O)N1 | CC1CC(C)(C#CCO)S(=O)(=O)N1 | true | CCCCC1(C)CC(C)CC1(C)C | O=S1(=O)CCCN1 | 203.263 | 49.4013 | -0.5476 | 3 | 2 | 26 | 66.4 |
CC1(C)CN2CC2CS(=O)(=O)N1O | CC1(C)CN2CC2CS(=O)(=O)N1O | true | CC1C(C)(C)CC2CC2CC1(C)C | O=S1(=O)CC2CN2CCN1 | 206.267 | 46.8523 | -0.5162 | 4 | 1 | 27 | 60.62 |
C=C1CCCON=C2OC=C(O1)S2 | C=C1CCCON=C2OC=C(O1)S2 | true | CC1CCCCCC2CCC(C1)C2 | C=C1CCCON=C2OC=C(O1)S2 | 199.231 | 49.605 | 2.1604 | 5 | 0 | 22 | 40.05 |
CCOC(CC)OCC1=NSN=N1 | CCOC(CC)OCc1nnsn1 | false | CCCC(CC)CCC1CCCC1 | c1nnsn1 | 203.267 | 48.198 | 1.2223 | 6 | 0 | 26 | 57.13 |
O=S1(=O)NCC1CC12CC1OCC2 | O=S1(=O)NCC1CC12CCOC1C2 | false | CC1(C)CCC1CC12CCCC1C2 | O=S1(=O)NCC1CC12CCOC1C2 | 203.263 | 46.7345 | -0.1429 | 3 | 1 | 26 | 55.4 |
CNCC1C(N)C2=CSN=C2C1N | CNCC1C(N)c2csnc2C1N | false | CCCC1C(C)C2CCCC2C1C | c1snc2c1CCC2 | 198.295 | 53.3875 | -0.0081 | 5 | 3 | 27 | 76.96 |
CNC1=CS(=O)(=O)C2CC3OC3C12 | CNC1=CS(=O)(=O)C2CC3OC3C12 | true | CCC1CC(C)(C)C2CC3CC3C12 | O=S1(=O)C=CC2C3OC3CC21 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 58.7 |
CC1N(C)C(=S)N(O)C1(C=C)C=O | C=CC1(C=O)C(C)N(C)C(=S)N1O | false | CCC1(CC)C(C)C(C)C(C)C1C | S=C1NCCN1 | 200.263 | 52.4405 | 0.4201 | 3 | 1 | 25 | 43.78 |
CC(C(=C)CC#C)S(=O)(=O)C=NO | C#CCC(=C)C(C)S(=O)(=O)C=NO | false | CCCC(C)C(C)C(C)(C)CCC | 201.247 | 51.2503 | 0.7867 | 4 | 1 | 24 | 66.73 | |
CC(N)C1OC(=N)NC(=S)N2CC12 | CC(N)C1OC(=N)NC(=S)N2CC12 | true | CC1CC(C)C2CC2C(C(C)C)C1 | N=C1NC(=S)N2CC2CO1 | 200.267 | 52.4768 | -0.77413 | 4 | 3 | 25 | 74.14 |
CC1C=CC(CC2CC12)NC(N)=S | CC1C=CC(NC(N)=S)CC2CC12 | false | CC(C)CC1CCC(C)C2CC2C1 | C1=CCC2CC2CC1 | 196.319 | 58.2271 | 1.4203 | 1 | 2 | 29 | 38.05 |
N#CC1CCN1C1=NN=C(S1)C#N | N#Cc1nnc(N2CCC2C#N)s1 | false | CCC1CCC(C2CCC2CC)C1 | c1nnc(N2CCC2)s1 | 191.219 | 45.988 | 0.51206 | 6 | 0 | 18 | 76.6 |
CCN1C2=C(CCCC1=N)N=CS2 | CCN1C(=N)CCCc2ncsc21 | false | CCC1C(C)CCCC2CCCC21 | N=C1CCCc2ncsc2N1 | 195.291 | 55.7987 | 2.28297 | 3 | 1 | 26 | 39.98 |
CCOCC(=O)CCC1=CSN=C1 | CCOCC(=O)CCc1cnsc1 | false | CCCCC(C)CCC1CCCC1 | c1cnsc1 | 199.275 | 51.935 | 1.6813 | 4 | 0 | 26 | 39.19 |
OCCCNN=C1C=COS1(=O)=O | O=S1(=O)OC=CC1=NNCCCO | false | CCCCCCC1CCCC1(C)C | N=C1C=COS1(=O)=O | 206.223 | 46.2853 | -0.8544 | 6 | 2 | 23 | 87.99 |
CC1=C2NC=C(NOC2=CS1)N=N | Cc1scc2o[nH]c(N=N)c[nH]c12 | false | CCC1CCC2CCC(C)C2CC1 | c1c[nH]c2cscc2o[nH]1 | 196.235 | 49.9651 | 3.24579 | 4 | 3 | 21 | 80.93 |
OC1C(OC2CNC2)C2=NSC=C12 | OC1c2csnc2C1OC1CNC1 | false | CC1C2CCCC2C1CC1CCC1 | c1snc2c1CC2OC1CNC1 | 198.247 | 47.5575 | 0.2196 | 5 | 2 | 23 | 54.38 |
CN=C1NN=CNC(C#C)S1(=O)=O | C#CC1NC=NNC(=NC)S1(=O)=O | false | CCC1CCCCC(CC)C1(C)C | N=C1NN=CNCS1(=O)=O | 200.223 | 49.6632 | -1.5176 | 5 | 2 | 21 | 82.92 |
C=CC1=NSC2=C1C1NC1CCC2 | C=Cc1nsc2c1C1NC1CCC2 | false | CCC1CCC2CCCC3CC3C12 | c1nsc2c1C1NC1CCC2 | 192.287 | 54.8077 | 2.1353 | 3 | 1 | 25 | 34.83 |
CC(C)OCON1C(=N)SN=C1C | Cc1nsc(=N)n1OCOC(C)C | false | CC(C)CCCC1C(C)CCC1C | N=c1[nH]cns1 | 203.267 | 48.3637 | 0.54359 | 6 | 1 | 26 | 60.13 |
CS(=O)(=O)OCC1NC1(C=C)C=C | C=CC1(C=C)NC1COS(C)(=O)=O | false | CCC1(CC)CC1CCC(C)(C)C | C1CN1 | 203.263 | 50.8445 | 0.0452 | 4 | 1 | 26 | 65.31 |
CC1=C(Cl)C=C(S1)C12CN1CC=C2 | Cc1sc(C23C=CCN2C3)cc1Cl | false | CC1CC(C23CCCC2C3)CC1C | C1=CC2(c3cccs3)CN2C1 | 211.717 | 56.457 | 2.79062 | 2 | 0 | 23 | 3.01 |
C1OCC2NC2C2=CSN=C2C#C1 | C1#Cc2nscc2C2NC2COC1 | false | C1CCC2CCCC2C2CC2CC1 | C1#Cc2nscc2C2NC2COC1 | 192.243 | 49.4757 | 0.5377 | 4 | 1 | 21 | 44.06 |
CN(C(=S)NN=C)C(=O)C(N)C#C | C#CC(N)C(=O)N(C)C(=S)NN=C | false | CCCC(C)C(C)C(C)C(C)CC | 198.251 | 54.8611 | -1.1046 | 4 | 2 | 23 | 70.72 | |
NC(=S)NCC12CCC(O1)C=NO2 | NC(=S)NCC12CCC(C=NO1)O2 | false | CC(C)CCC12CCCC(CC1)C2 | C1=NOC2CCC1O2 | 201.251 | 51.2031 | -0.2891 | 4 | 2 | 24 | 68.87 |
CC(OS(=O)(=O)C=CC(N)=N)C=C | C=CC(C)OS(=O)(=O)C=CC(=N)N | false | CCC(C)CC(C)(C)CCC(C)C | 204.251 | 50.7179 | 0.35697 | 4 | 2 | 25 | 93.24 | |
COC(C)C1=CSC(CN(C)C)=C1 | COC(C)c1csc(CN(C)C)c1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ccsc1 | 199.319 | 57.134 | 2.5171 | 3 | 0 | 30 | 12.47 |
ClC1=CN(N=C)N(NCC=C)C1=O | C=CCNn1c(=O)c(Cl)cn1N=C | false | CCCCC1C(CC)CC(C)C1C | O=c1cc[nH][nH]1 | 200.629 | 53.0737 | 0.4964 | 5 | 1 | 22 | 51.32 |
NN1C(=N)SC2=C1COC1CNC21 | N=c1sc2c(n1N)COC1CNC21 | false | CC1CC2C3CCC3CCC2C1C | N=c1[nH]c2c(s1)C1NCC1OC2 | 198.251 | 47.6348 | -0.71403 | 6 | 3 | 23 | 76.06 |
O=C1CC(C1)N1C=CC2=C1C=NS2 | O=C1CC(n2ccc3sncc32)C1 | false | CC1CC(C2CCC3CCCC32)C1 | O=C1CC(n2ccc3sncc32)C1 | 192.243 | 50.888 | 2.0018 | 4 | 0 | 21 | 34.89 |
CC(=C)CCC1=NC(=NS1)C(C)=O | C=C(C)CCc1nc(C(C)=O)ns1 | false | CC(C)CCC1CCC(C(C)C)C1 | c1ncsn1 | 196.275 | 53.0485 | 2.2494 | 4 | 0 | 25 | 42.85 |
CC=NN=CC1COS(=O)(=O)C1=C | C=C1C(C=NN=CC)COS1(=O)=O | false | CCCCCC1CCC(C)(C)C1C | C=C1CCOS1(=O)=O | 202.235 | 50.1598 | 0.5528 | 5 | 0 | 23 | 68.09 |
CC1=NOC2(C)C(=C)C1OS2(=O)=O | C=C1C2OS(=O)(=O)C1(C)ON=C2C | false | CC1CCC2(C)C(C)C1CC2(C)C | C=C1C2C=NOC1S(=O)(=O)O2 | 203.219 | 45.5318 | 0.3935 | 5 | 0 | 22 | 64.96 |
O=CC1CC(N1)C1=CCNC(=S)N1 | O=CC1CC(C2=CCNC(=S)N2)N1 | false | CCC1CC(C2CCCC(C)C2)C1 | S=C1NCC=C(C2CCN2)N1 | 197.263 | 53.2121 | -0.7226 | 3 | 3 | 24 | 53.16 |
CC(C)CC=CC1=C(C)NC=C1Cl | Cc1[nH]cc(Cl)c1C=CCC(C)C | false | CC(C)CCCC1C(C)CCC1C | c1cc[nH]c1 | 197.709 | 59.0287 | 4.03582 | 0 | 1 | 29 | 15.79 |
CCC1=CC(Cl)=C(C)N(NC)C1=N | CCc1cc(Cl)c(C)n(NC)c1=N | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cccc[nH]1 | 199.685 | 54.6964 | 1.66509 | 3 | 2 | 27 | 40.81 |
CC1NC(=S)NC2=COCCC12N | CC1NC(=S)NC2=COCCC21N | false | CC1CC(C)C2(C)CCCCC2C1 | S=C1NCC2CCOC=C2N1 | 199.279 | 53.9018 | -0.1882 | 3 | 3 | 26 | 59.31 |
CCN(C(=NC)C#C)C1=CSC=C1 | C#CC(=NC)N(CC)c1ccsc1 | false | CCC(CC)C(CC)C1CCCC1 | c1ccsc1 | 192.287 | 59.531 | 2.2359 | 2 | 0 | 25 | 15.6 |
O=C1C=CN(NC(=S)N2CC2)C=C1 | O=c1ccn(NC(=S)N2CC2)cc1 | false | CC1CCC(CC(C)C2CC2)CC1 | O=c1ccn(NC(=S)N2CC2)cc1 | 195.247 | 54.2337 | -0.0077 | 3 | 1 | 22 | 37.04 |
CC12CNNS(=O)(=O)C1(C)N2N=C | C=NN1C2(C)CNNS(=O)(=O)C12C | false | CCC1C2(C)CCCC(C)(C)C12C | O=S1(=O)NNCC2NC21 | 204.255 | 48.2562 | -1.1699 | 5 | 2 | 25 | 73.57 |
CC=CC1=NC2=C(S1)C(CO)NC2 | CC=Cc1nc2c(s1)C(CO)NC2 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2c(s1)CNC2 | 196.275 | 53.4885 | 1.3128 | 4 | 2 | 25 | 45.15 |
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