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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC2N=CNCS(=O)(=O)C2=C1 | C=C1C=C2C(C1)N=CNCS2(=O)=O | false | CC1CC2CCCCC(C)(C)C2C1 | C=C1C=C2C(C1)N=CNCS2(=O)=O | 198.247 | 51.0425 | 0.2026 | 4 | 1 | 23 | 58.53 |
CC1CNN(C=C1C1CC1)C(N)=S | CC1CNN(C(N)=S)C=C1C1CC1 | false | CC(C)C1CCC(C)C(C2CC2)C1 | C1=C(C2CC2)CCNN1 | 197.307 | 56.5981 | 0.9802 | 2 | 2 | 28 | 41.29 |
CC1C2C3CC2C(C3)NC(=S)N1O | CC1C2C3CC(NC(=S)N1O)C2C3 | false | CC1CC2CC3CC2C3C(C)C1C | S=C1NCC2C3CC(N1)C2C3 | 198.291 | 52.3132 | 0.9788 | 2 | 2 | 27 | 35.5 |
O=S1(=O)CC=NOC2CCC12C#C | C#CC12CCC1ON=CCS2(=O)=O | false | CCC12CCC1CCCCC2(C)C | O=S1(=O)CC=NOC2CCC21 | 199.231 | 47.9498 | -0.0484 | 4 | 0 | 22 | 55.73 |
CNS(=O)(=O)CC(=C)OCCC=O | C=C(CS(=O)(=O)NC)OCCC=O | false | CCCCCC(C)CC(C)(C)CC | 207.251 | 48.6195 | -0.3451 | 4 | 1 | 26 | 72.47 | |
OCS(=O)(=O)C12CN3CC(CC13)N2 | O=S(=O)(CO)C12CN3CC(CC31)N2 | false | CCC(C)(C)C12CC3CC(C1)C2C3 | C1C2CN3CC(N2)C13 | 204.251 | 45.6383 | -1.893 | 5 | 2 | 25 | 69.64 |
CNC1=C(SC=C1)C1=CC=COC1 | CNc1ccsc1C1=CC=COC1 | false | CCC1CCCC1C1CCCCC1 | C1=COCC(c2cccs2)=C1 | 193.271 | 56.9347 | 2.7171 | 3 | 1 | 24 | 21.26 |
C=C1OC2=CCC3NC23CS1(=O)=O | C=C1OC2=CCC3NC23CS1(=O)=O | true | CC1CC2CCC3CC23CC1(C)C | C=C1OC2=CCC3NC23CS1(=O)=O | 199.231 | 46.3665 | -0.0992 | 4 | 1 | 22 | 65.31 |
CC(C)(N)C1N(OCC1=C)C(N)=S | C=C1CON(C(N)=S)C1C(C)(C)N | false | CC(C)C1CCC(C)C1C(C)(C)C | C=C1CNOC1 | 201.295 | 55.7708 | 0.1393 | 3 | 2 | 28 | 64.51 |
CC1=C2C3=C(CC2(C)NC1)N=CS3 | CC1=C2c3scnc3CC2(C)NC1 | false | CC1CCC2(C)CC3CCCC3C12 | C1=C2c3scnc3CC2NC1 | 192.287 | 54.8197 | 1.8346 | 3 | 1 | 25 | 24.92 |
CC1=CS(=O)(=O)C2CC(O)CC1C2 | CC1=CS(=O)(=O)C2CC(O)CC1C2 | true | CC1CC2CC(C1)C(C)(C)CC2C | O=S1(=O)C=CC2CCCC1C2 | 202.275 | 49.8126 | 0.8482 | 3 | 1 | 27 | 54.37 |
O=C1CC(CC#N)C2=C(N1)SN=C2 | N#CCC1CC(=O)Nc2sncc21 | false | CCCC1CC(C)CC2CCCC12 | O=C1CCc2cnsc2N1 | 193.231 | 48.3317 | 1.48258 | 4 | 1 | 20 | 65.78 |
NC(=O)CC1=NC2=C(S1)N(O)C=C2 | NC(=O)Cc1nc2ccn(O)c2s1 | false | CC(C)CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 197.219 | 47.6929 | 0.3629 | 5 | 2 | 20 | 81.14 |
N#CC1C=CC2=C(SN=C2)C2CC12 | N#CC1C=Cc2cnsc2C2CC12 | false | CCC1CCC2CCCC2C2CC12 | C1=Cc2cnsc2C2CC2C1 | 188.255 | 51.099 | 2.41318 | 3 | 0 | 21 | 36.68 |
CC12CNCC(C1N)C1=C2SC=C1 | CC12CNCC(c3ccsc31)C2N | false | CC1C2CCCC1(C)C1CCCC21 | c1cc2c(s1)C1CNCC2C1 | 194.303 | 55.2571 | 1.0335 | 3 | 2 | 27 | 38.05 |
CC12CNC(=N)N1NS(=O)(=O)C2=C | C=C1C2(C)CNC(=N)N2NS1(=O)=O | false | CC1CCC2(C)C1CC(C)(C)C2C | C=C1C2CNC(=N)N2NS1(=O)=O | 202.239 | 47.1689 | -1.05323 | 3 | 3 | 23 | 85.29 |
COC12CC(C1O)S(=O)(=O)CNC2 | COC12CNCS(=O)(=O)C(C1)C2O | false | CCC12CCCC(C)(C)C(C1)C2C | O=S1(=O)CNCC2CC1C2 | 207.251 | 45.9413 | -1.5197 | 5 | 2 | 26 | 75.63 |
CN1CCN2C(SC(N)=C2C=C)=N1 | C=CC1=C(N)SC2=NN(C)CCN21 | false | CCC1C(C)CC2CC(C)CCC21 | C1=CN2CCNN=C2S1 | 196.279 | 55.7724 | 0.5654 | 5 | 1 | 25 | 44.86 |
OCCC1NCC2CCS(=O)(=O)C12 | O=S1(=O)CCC2CNC(CCO)C21 | false | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)CCC2CNCC21 | 205.279 | 49.1753 | -0.8561 | 4 | 2 | 28 | 66.4 |
O=S(=O)(CC1CN1)N1CC1CC#C | C#CCC1CN1S(=O)(=O)CC1CN1 | false | CCCC1CC1C(C)(C)CC1CC1 | O=S(=O)(CC1CN1)N1CC1 | 200.263 | 49.5215 | -1.0045 | 3 | 1 | 25 | 59.09 |
CC(C#C)=C1COC2=C(O)SN=C12 | C#CC(C)=C1COc2c1nsc2O | false | CCC(C)C1CCC2C(C)CCC12 | C=C1COc2csnc21 | 193.227 | 50.7008 | 1.6478 | 4 | 1 | 20 | 42.35 |
NC1(CC1O)C#CC(=C)S(N)(=O)=O | C=C(C#CC1(N)CC1O)S(N)(=O)=O | false | CC(CCC1(C)CC1C)C(C)(C)C | C1CC1 | 202.235 | 47.5654 | -1.7459 | 4 | 3 | 23 | 106.41 |
CC(C)(O)C1CCCN1S(N)(=O)=O | CC(C)(O)C1CCCN1S(N)(=O)=O | true | CC(C)(C)C1CCCC1C(C)(C)C | C1CCNC1 | 208.283 | 49.133 | -0.5748 | 3 | 2 | 29 | 83.63 |
CC1=NOC(C1CN)C1=CC=CS1 | CC1=NOC(c2cccs2)C1CN | false | CCC1C(C)CCC1C1CCCC1 | C1=NOC(c2cccs2)C1 | 196.275 | 53.7984 | 1.7702 | 4 | 1 | 25 | 47.61 |
CN1C2C3COC(C12C#N)S3(=O)=O | CN1C2C3COC(C21C#N)S3(=O)=O | false | CCC12C(C)C1C1CCC2C1(C)C | O=S1(=O)C2COC1C1NC12 | 200.219 | 42.3428 | -1.28392 | 5 | 0 | 21 | 70.17 |
CC1C2NC2COCONS1(=O)=O | CC1C2NC2COCONS1(=O)=O | true | CC1C2CC2CCCCCC1(C)C | O=S1(=O)CC2NC2COCON1 | 208.239 | 44.1332 | -1.446 | 5 | 2 | 25 | 86.57 |
NN(CCS(O)(=O)=O)C1=NCCC1 | NN(CCS(=O)(=O)O)C1=NCCC1 | false | CC(CCC(C)(C)C)C1CCCC1 | C1=NCCC1 | 207.255 | 48.845 | -0.7578 | 5 | 2 | 26 | 95.99 |
CN1NC(C=O)(C#N)C(=C)NC1=S | C=C1NC(=S)N(C)NC1(C#N)C=O | false | CCC1(CC)CC(C)C(C)CC1C | C=C1CNNC(=S)N1 | 196.235 | 50.1804 | -0.71412 | 4 | 2 | 21 | 68.16 |
CCC1(CN1)C(N)C1=CSC(=N)N1 | CCC1(C(N)c2csc(=N)[nH]2)CN1 | false | CCC1(C(C)C2CCC(C)C2)CC1 | N=c1[nH]c(CC2CN2)cs1 | 198.295 | 52.4775 | 0.30747 | 4 | 4 | 27 | 87.6 |
C=CC1NCCN2C1CNS2(=O)=O | C=CC1NCCN2C1CNS2(=O)=O | true | CCC1CCCC2C1CCC2(C)C | O=S1(=O)NCC2CNCCN21 | 203.267 | 49.4042 | -1.3372 | 3 | 2 | 26 | 61.44 |
CC=CCN1C=CS(=O)(=O)C1=NC | CC=CCN1C=CS(=O)(=O)C1=NC | true | CCCCC1CCC(C)(C)C1CC | N=C1NC=CS1(=O)=O | 200.263 | 52.9388 | 0.7499 | 3 | 0 | 25 | 49.74 |
CCC(=C)C(C(C)O)C1=NSC=N1 | C=C(CC)C(c1ncsn1)C(C)O | false | CCC(C)C(C(C)C)C1CCCC1 | c1ncsn1 | 198.291 | 53.7618 | 1.9687 | 4 | 1 | 27 | 46.01 |
OCC#CC=NN=C1SN(O)C=C1 | OCC#CC=NN=c1ccn(O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1cc[nH]s1 | 197.219 | 48.4103 | -0.3309 | 6 | 2 | 20 | 70.11 |
CCCN1CCC2=C1C(Cl)=C(N)O2 | CCCN1CCc2oc(N)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2c(o1)CCN2 | 200.669 | 54.3384 | 2.2877 | 3 | 1 | 26 | 42.4 |
CC1=CSC(C=C)=C1C1NC1C#N | C=Cc1scc(C)c1C1NC1C#N | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CN2)cs1 | 190.271 | 54.4247 | 2.236 | 3 | 1 | 23 | 45.73 |
NCC1=C(SC2=C1OCC2)C(N)=N | N=C(N)c1sc2c(c1CN)OCC2 | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2c(s1)CCO2 | 197.263 | 52.4255 | 0.42577 | 4 | 3 | 24 | 85.12 |
CC#CC(=C)C1CCS(=O)(=O)CN1 | C=C(C#CC)C1CCS(=O)(=O)CN1 | false | CCCC(C)C1CCC(C)(C)CC1 | O=S1(=O)CCCNC1 | 199.275 | 52.7845 | 0.3001 | 3 | 1 | 26 | 46.17 |
NC1CNNC=CC2=C(O)C=C1S2 | NC1CNNC=Cc2sc1cc2O | false | CC1CC2CC1CCCCCC2C | C1=Cc2ccc(s2)CCNN1 | 197.263 | 53.0846 | 0.532 | 5 | 4 | 24 | 70.31 |
NC(=S)N1NC2CC=CC(C2)C=C1 | NC(=S)N1C=CC2C=CCC(C2)N1 | false | CC(C)C1CCC2CCCC(C2)C1 | C1=CC2C=CNNC(C1)C2 | 195.291 | 56.5521 | 0.8987 | 2 | 2 | 26 | 41.29 |
CCC1C2NC2C2C1S(=O)(=O)N2C | CCC1C2NC2C2C1S(=O)(=O)N2C | true | CCC1C2CC2C2C(C)C(C)(C)C12 | O=S1(=O)NC2C3NC3CC21 | 202.279 | 48.7515 | -0.621 | 3 | 1 | 27 | 59.32 |
O=C1SC2=C(S1)N1CC(C1)NCC2 | O=c1sc2c(s1)N1CC(C1)NCC2 | false | CC1CC2CCCC3CC(C3)C2C1 | O=c1sc2c(s1)N1CC(C1)NCC2 | 214.315 | 56.1737 | 0.5041 | 5 | 1 | 23 | 32.34 |
CC1CS(=O)(=O)CN1CC(=C)C=O | C=C(C=O)CN1CS(=O)(=O)CC1C | false | CCC(C)CC1CC(C)(C)CC1C | O=S1(=O)CCNC1 | 203.263 | 50.0258 | -0.1821 | 4 | 0 | 26 | 54.45 |
CC=C1COC2=C(CC1N)C=NS2 | CC=C1COc2sncc2CC1N | false | CCC1CCC2CCCC2CC1C | C=C1CCc2cnsc2OC1 | 196.275 | 53.0454 | 1.3516 | 4 | 1 | 25 | 48.14 |
O=S1(=O)C2CC(C1N2)C1=CCCO1 | O=S1(=O)C2CC(C3=CCCO3)C1N2 | false | CC1(C)C2CC(C3CCCC3)C1C2 | O=S1(=O)C2CC(C3=CCCO3)C1N2 | 201.247 | 46.3905 | -0.0193 | 4 | 1 | 24 | 55.4 |
CC(O)C=CCCS(=O)(=O)NN=C | C=NNS(=O)(=O)CCC=CC(C)O | false | CCCC(C)(C)CCCCC(C)C | 206.267 | 51.9093 | -0.1515 | 4 | 2 | 27 | 78.76 | |
CCC1=CNS(=O)(=O)C=NN2CC12 | CCC1=CNS(=O)(=O)C=NN2CC12 | true | CCC1CCC(C)(C)CCC2CC12 | O=S1(=O)C=NN2CC2C=CN1 | 201.251 | 49.4155 | -0.1592 | 4 | 1 | 24 | 61.54 |
S=C1NCC23CC4CC2(CC4O3)N1 | S=C1NCC23CC4CC2(CC4O3)N1 | true | CC1CCC23CC4CC2(C1)CC4C3 | S=C1NCC23CC4CC2(CC4O3)N1 | 196.275 | 51.4124 | 0.1542 | 2 | 2 | 25 | 33.29 |
COC1=CC=C(NC2CC2C=C)S1 | C=CC1CC1Nc1ccc(OC)s1 | false | CCC1CCC(CC2CC2CC)C1 | c1csc(NC2CC2)c1 | 195.287 | 56.5857 | 2.7431 | 3 | 1 | 26 | 21.26 |
C=C(C#N)C12CCC1CNC(=S)N2 | C=C(C#N)C12CCC1CNC(=S)N2 | true | CCC(C)C12CCC1CCC(C)C2 | S=C1NCC2CCC2N1 | 193.275 | 53.9444 | 0.69268 | 2 | 2 | 24 | 47.85 |
CC1C=CCONC(=S)NC1CN | CC1C=CCONC(=S)NC1CN | true | CCC1CC(C)CCCCCC1C | S=C1NCCC=CCON1 | 201.295 | 55.9678 | -0.0847 | 3 | 3 | 28 | 59.31 |
CN=C1NC2=C(SC(C)=N2)C=NO1 | CN=C1Nc2nc(C)sc2C=NO1 | false | CCC1CCCC2CC(C)CC2C1 | N=C1Nc2ncsc2C=NO1 | 196.235 | 52.5117 | 1.21332 | 5 | 1 | 21 | 58.87 |
N=C1C=CC(=O)C2=C1NNC(=S)N2 | N=c1ccc(=O)c2[nH]c(=S)[nH][nH]c1=2 | false | CC1CCC2C(C)CCC(C)C2C1 | N=c1ccc(=O)c2[nH]c(=S)[nH][nH]c1=2 | 194.219 | 47.7528 | -0.03516 | 3 | 4 | 19 | 88.29 |
CC1N(C)S(=O)(=O)C=C1N(C)C=O | CC1C(N(C)C=O)=CS(=O)(=O)N1C | false | CCC(C)C1CC(C)(C)C(C)C1C | O=S1(=O)C=CCN1 | 204.251 | 48.0548 | -0.4203 | 3 | 0 | 25 | 57.69 |
CC1(OC2CNN(C12)C(N)=S)C#C | C#CC1(C)OC2CNN(C(N)=S)C21 | false | CCC1(C)CC2CCC(C(C)C)C21 | C1OC2CNNC12 | 197.263 | 52.5261 | -0.7905 | 3 | 2 | 24 | 50.52 |
CC1C2C(CN2C)C2=C(N)SC=C12 | CC1c2csc(N)c2C2CN(C)C12 | false | CC1CC2C1C(C)C1CCC(C)C12 | c1scc2c1CC1NCC21 | 194.303 | 56.3054 | 1.845 | 3 | 1 | 27 | 29.26 |
CCC1(C=CNC1=O)S(=O)(=O)NC | CCC1(S(=O)(=O)NC)C=CNC1=O | false | CCC(C)(C)C1(CC)CCCC1C | O=C1CC=CN1 | 204.251 | 48.2842 | -0.6721 | 3 | 2 | 25 | 75.27 |
CC(=O)CC1=C(C=CC=C)C=NS1 | C=CC=Cc1cnsc1CC(C)=O | false | CCCCC1CCCC1CC(C)C | c1cnsc1 | 193.271 | 55.73 | 2.4738 | 3 | 0 | 24 | 29.96 |
CC1=CCN(C(=N)C(N)=N)S1(=O)=O | CC1=CCN(C(=N)C(=N)N)S1(=O)=O | false | CC(C)C(C)C1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 202.239 | 49.0236 | -0.55116 | 4 | 3 | 23 | 111.1 |
NCC1CN1C1CNS(=O)(=O)C1=C | C=C1C(N2CC2CN)CNS1(=O)=O | false | CCC1CC1C1CCC(C)(C)C1C | C=C1C(N2CC2)CNS1(=O)=O | 203.267 | 49.3989 | -1.5554 | 4 | 2 | 26 | 75.2 |
CC(C1CS(=O)(=O)C1C#N)C(C)=O | CC(=O)C(C)C1CS(=O)(=O)C1C#N | false | CCC1C(C(C)C(C)C)CC1(C)C | O=S1(=O)CCC1 | 201.247 | 46.5228 | 0.14828 | 4 | 0 | 24 | 75 |
CCC1C=CC(C1=C)S(=O)(=O)NN | C=C1C(CC)C=CC1S(=O)(=O)NN | false | CCC1CCC(C(C)(C)CC)C1C | C=C1CC=CC1 | 202.279 | 52.0919 | 0.3003 | 3 | 2 | 27 | 72.19 |
CC(CC1=NN=CS1)C(C)NC=N | CC(Cc1nncs1)C(C)NC=N | false | CCCC(C)C(C)CC1CCCC1 | c1nncs1 | 198.295 | 54.1584 | 1.30187 | 4 | 2 | 27 | 61.66 |
NN1C(O)=C(Cl)C=C(C=C)C1=NO | C=Cc1cc(Cl)c(O)n(N)c1=NO | false | CCC1CC(C)C(C)C(C)C1CC | N=c1cccc[nH]1 | 201.613 | 48.6977 | 0.4938 | 5 | 3 | 21 | 83.77 |
ONC(=S)N1CC2=C(C=CO2)C1=N | N=C1c2ccoc2CN1C(=S)NO | false | CCC(C)C1CC2CCCC2C1C | N=C1NCc2occc21 | 197.219 | 48.5999 | 0.68427 | 4 | 3 | 20 | 72.49 |
NN1C=C(Cl)C=C1NC(=O)C1CC1 | Nn1cc(Cl)cc1NC(=O)C1CC1 | false | CC1CC(C)C(CC(C)C2CC2)C1 | O=C(Nc1ccc[nH]1)C1CC1 | 199.641 | 50.9461 | 1.2038 | 3 | 2 | 23 | 60.05 |
CC(C)OC(C)CC1=NSN=C1C | Cc1nsnc1CC(C)OC(C)C | false | CC(C)CC(C)CC1CCCC1C | c1cnsn1 | 200.307 | 54.033 | 2.20252 | 4 | 0 | 29 | 35.01 |
CC(=C)C=C1C2NC(=S)NC1C=C2 | C=C(C)C=C1C2C=CC1NC(=S)N2 | false | CC(C)CC1C2CCC1CC(C)C2 | C=C1C2C=CC1NC(=S)N2 | 192.287 | 58.4824 | 1.2736 | 1 | 2 | 25 | 24.06 |
CC1N2C(CCC12C)=CS(N)(=O)=O | CC1N2C(=CS(N)(=O)=O)CCC12C | false | CC1C2C(CC(C)(C)C)CCC12C | C=C1CCC2CN12 | 202.279 | 50.1302 | 0.3729 | 3 | 1 | 27 | 63.17 |
CNC(C#N)(C#N)S(=O)(=O)NC=N | CNC(C#N)(C#N)S(=O)(=O)NC=N | true | CCCC(C)(C)C(CC)(CC)CC | 201.211 | 43.8559 | -1.52427 | 6 | 3 | 20 | 129.63 | |
NN1C2CC2(NN=C)C=CS1(=O)=O | C=NNC12C=CS(=O)(=O)N(N)C1C2 | false | CCCC12CCC(C)(C)C(C)C1C2 | O=S1(=O)C=CC2CC2N1 | 202.239 | 47.9069 | -1.2645 | 5 | 2 | 23 | 87.79 |
COC1COC2C1(C)NNS2(=O)=O | COC1COC2C1(C)NNS2(=O)=O | true | CCC1CCC2C(C)(C)CCC12C | O=S1(=O)NNC2CCOC21 | 208.239 | 44.1332 | -1.446 | 5 | 2 | 25 | 76.66 |
CC(CCC1=CN=CS1)C#CC=C | C=CC#CC(C)CCc1cncs1 | false | CCCCC(C)CCC1CCCC1 | c1cscn1 | 191.299 | 57.572 | 2.9012 | 2 | 0 | 26 | 12.89 |
CN1NC(=S)NC2C3C4C1C2CN34 | CN1NC(=S)NC2C3CN4C2C4C31 | false | CC1CC(C)C2C3CC4C(C3C1)C42 | S=C1NNC2C3CN4C2C4C3N1 | 196.279 | 51.9804 | -1.2557 | 3 | 2 | 25 | 30.31 |
CN1CC2CC3OC3C2(C)NC1=S | CN1CC2CC3OC3C2(C)NC1=S | true | CC1CC2CC3CC3C2(C)CC1C | S=C1NCC2CC3OC3C2N1 | 198.291 | 53.5367 | 0.3523 | 2 | 1 | 27 | 27.8 |
CC1=CNC(C)=C1ONC(=S)NO | Cc1c[nH]c(C)c1ONC(=S)NO | false | CCC(C)CCC1C(C)CCC1C | c1cc[nH]c1 | 201.251 | 51.5506 | 0.77864 | 3 | 4 | 24 | 69.31 |
CC(C)(C)C1C2NNS(=O)(=O)OC12 | CC(C)(C)C1C2NNS(=O)(=O)OC21 | false | CC1(C)CCC2C(C1)C2C(C)(C)C | O=S1(=O)NNC2CC2O1 | 206.267 | 46.7972 | -0.2313 | 4 | 2 | 27 | 67.43 |
C=CC1=CC(NN2C=NN=C2)=CS1 | C=Cc1cc(Nn2cnnc2)cs1 | false | CCC1CCC(CC2CCCC2)C1 | c1cc(Nn2cnnc2)cs1 | 192.247 | 53.4527 | 1.8578 | 5 | 1 | 21 | 42.74 |
OC1CC1(C#C)C1CNNS1(=O)=O | C#CC1(C2CNNS2(=O)=O)CC1O | false | CCC1(C2CCCC2(C)C)CC1C | O=S1(=O)NNCC1C1CC1 | 202.235 | 45.736 | -1.8232 | 4 | 3 | 23 | 78.43 |
CC1=CC(=O)OCC2=C1SC(=O)N2 | CC1=CC(=O)OCc2[nH]c(=O)sc21 | false | CC1CCC2CC(C)CC2C(C)C1 | O=C1C=Cc2sc(=O)[nH]c2CO1 | 197.215 | 48.3867 | 0.8965 | 4 | 1 | 20 | 59.16 |
CC1COCC2=C1N1C=NN=C1S2 | CC1COCc2sc3nncn3c21 | false | CC1CCCC2CC3CCCC3C12 | c1nnc2sc3c(n12)CCOC3 | 195.247 | 48.935 | 1.4245 | 5 | 0 | 22 | 39.42 |
C=NN=CNS(=O)(=O)CCCC=O | C=NN=CNS(=O)(=O)CCCC=O | true | CCCCCC(C)(C)CCCCC | 205.239 | 50.2615 | -0.4712 | 5 | 1 | 24 | 87.96 | |
C=C1C2=CON=C2C2=C1OC(=O)S2 | C=C1c2conc2-c2sc(=O)oc21 | false | CC1CC2C(C)C3CCCC3C2C1 | C=C1c2conc2-c2sc(=O)oc21 | 193.183 | 46.488 | 1.7312 | 5 | 0 | 16 | 56.24 |
CN(N1C=NC=C1C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)n1cncc1C | false | CCC(C)(C)C(C)C1CCCC1C | c1c[nH]cn1 | 199.235 | 48.8578 | -0.32018 | 4 | 0 | 22 | 55.2 |
CNC(=S)N1CC=NN=CCC1=C | C=C1CC=NN=CCN1C(=S)NC | false | CCC(C)C1CCCCCCC1C | C=C1CC=NN=CCN1 | 196.279 | 59.1047 | 0.7667 | 3 | 1 | 25 | 39.99 |
CC(C)(CCN=C1NC=CS1)C#N | CC(C)(C#N)CCN=c1[nH]ccs1 | false | CCC(C)(C)CCCC1CCCC1 | N=c1[nH]ccs1 | 195.291 | 53.1107 | 1.91678 | 3 | 1 | 26 | 51.94 |
CC(C)CN1OC(=O)C2=C1C=CS2 | CC(C)Cn1oc(=O)c2sccc21 | false | CC(C)CC1CC(C)C2CCCC12 | O=c1o[nH]c2ccsc12 | 197.259 | 53.189 | 2.312 | 4 | 0 | 24 | 35.14 |
CC1=NCC2=CSC(C=C)=C2N1N | C=Cc1scc2c1N(N)C(C)=NC2 | false | CCC1CCC2CCC(C)C(C)C12 | C1=NCc2cscc2N1 | 193.275 | 57.8894 | 2.0032 | 4 | 1 | 24 | 41.62 |
CC1=C(NCC=O)N2C=CSC2=N1 | Cc1nc2sccn2c1NCC=O | false | CCCCC1C(C)CC2CCCC21 | c1cn2ccsc2n1 | 195.247 | 52.3597 | 1.31502 | 5 | 1 | 22 | 46.4 |
CC=CC1=C2OC(C)OCC2=NS1 | CC=Cc1snc2c1OC(C)OC2 | false | CCCC1CCC2CCC(C)CC12 | c1snc2c1OCOC2 | 197.259 | 51.701 | 2.4312 | 4 | 0 | 24 | 31.35 |
C=C1NC(=N)C2C1CC1=C2N=CS1 | C=C1NC(=N)C2c3ncsc3CC12 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1NC(=N)C2c3ncsc3CC12 | 191.259 | 52.0514 | 1.49317 | 3 | 2 | 22 | 48.77 |
NC(=N)NC1=NC(CC=C)=C(O)S1 | C=CCc1nc(NC(=N)N)sc1O | false | CCCC1CC(CC(C)C)CC1C | c1cscn1 | 198.251 | 53.2166 | 0.88257 | 4 | 4 | 23 | 95.02 |
CC=CC1(CC(O)S(N)(=O)=O)CC1 | CC=CC1(CC(O)S(N)(=O)=O)CC1 | true | CCCC1(CC(C)C(C)(C)C)CC1 | C1CC1 | 205.279 | 50.212 | 0.3397 | 3 | 2 | 28 | 80.39 |
CNC1=CC=C(NC(=O)CC=C)S1 | C=CCC(=O)Nc1ccc(NC)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1ccsc1 | 196.275 | 57.3094 | 2.3044 | 3 | 2 | 25 | 41.13 |
CNS(=O)(=O)C1CC(=O)C(=C)C1=O | C=C1C(=O)CC(S(=O)(=O)NC)C1=O | false | CCC(C)(C)C1CC(C)C(C)C1C | C=C1C(=O)CCC1=O | 203.219 | 45.5385 | -0.9977 | 4 | 1 | 22 | 80.31 |
CC1=C(O)C(C(=O)NN=C)=C(N)S1 | C=NNC(=O)c1c(N)sc(C)c1O | false | CCCC(C)C1C(C)CC(C)C1C | c1ccsc1 | 199.235 | 52.1484 | 0.68972 | 5 | 3 | 22 | 87.71 |
CC(=O)C1OC=CC2=C(N)SC=C12 | CC(=O)C1OC=Cc2c1csc2N | false | CC(C)C1CCCC2C(C)CCC12 | C1=Cc2cscc2CO1 | 195.243 | 52.2724 | 1.9613 | 4 | 1 | 22 | 52.32 |
CCC(CO)=CC(=C)NS(C)(=O)=O | C=C(C=C(CC)CO)NS(C)(=O)=O | false | CCC(CC)CC(C)CC(C)(C)C | 205.279 | 52.5793 | 0.378 | 3 | 2 | 28 | 66.4 | |
NCCC1=NSC(=C1)C(=C)CC=C | C=CCC(=C)c1cc(CCN)ns1 | false | CCCC1CCC(C(C)CCC)C1 | c1cnsc1 | 194.303 | 58.7204 | 2.2336 | 3 | 1 | 27 | 38.91 |
CCN1CC2=C(C1)C(Cl)=C(CO)O2 | CCN1Cc2oc(CO)c(Cl)c2C1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2c(o1)CNC2 | 201.653 | 49.4288 | 1.7608 | 3 | 1 | 25 | 36.61 |
CC#CC1=NC(=CS1)C(O)CCN | CC#Cc1nc(C(O)CCN)cs1 | false | CCCC1CCC(C(C)CCC)C1 | c1cscn1 | 196.275 | 53.2972 | 0.8967 | 4 | 2 | 25 | 59.14 |
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