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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC(Cl)=CC=C1NN=CNO | Cc1cc(Cl)ccc1NN=CNO | false | CCCCCC1CCC(C)CC1C | c1ccccc1 | 199.641 | 53.2259 | 1.98242 | 3 | 3 | 23 | 56.65 |
NCC1=NN=C(C1)C(=C)S(N)(=O)=O | C=C(C1=NN=C(CN)C1)S(N)(=O)=O | false | CCC1CCC(C(C)C(C)(C)C)C1 | C1=NN=CC1 | 202.239 | 50.7886 | -1.052 | 5 | 2 | 23 | 110.9 |
O=C1NSN=C1CC(=CC#C)C#N | C#CC=C(C#N)Cc1ns[nH]c1=O | false | CCCC(CC)CC1CCCC1C | O=c1cns[nH]1 | 191.215 | 48.9677 | 0.45708 | 4 | 1 | 18 | 69.54 |
CC1=CC2CC(CC3=C2N=NS3)C1 | CC1=CC2CC(C1)Cc1snnc12 | false | CC1CC2CC3CCCC3C(C1)C2 | C1=CC2CC(C1)Cc1snnc12 | 192.287 | 52.835 | 2.5341 | 3 | 0 | 25 | 25.78 |
CCCC(C)=NN=C1SN(O)N=C1 | CCCC(C)=NN=c1cnn(O)s1 | false | CCCC(C)CCC1CCC(C)C1 | N=c1cn[nH]s1 | 200.267 | 50.8685 | 1.2586 | 6 | 1 | 25 | 62.77 |
COCC1=CCS(=O)(=O)C(=C)CO1 | C=C1COC(COC)=CCS1(=O)=O | false | CCCC1CCC(C)C(C)(C)CC1 | C=C1COC=CCS1(=O)=O | 204.247 | 48.8378 | 0.4754 | 4 | 0 | 25 | 52.6 |
CC(NC1=NC2=C(N1)C=NS2)C#C | C#CC(C)Nc1nc2sncc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2sncc2[nH]1 | 192.247 | 53.6834 | 1.453 | 4 | 2 | 21 | 53.6 |
CON=C1CCCN2CS(=O)(=O)C12 | CON=C1CCCN2CS(=O)(=O)C12 | true | CCCC1CCCC2CC(C)(C)C12 | N=C1CCCN2CS(=O)(=O)C12 | 204.251 | 47.9588 | -0.2034 | 5 | 0 | 25 | 58.97 |
C(CC1=CSC=C1)C1C2CCCN12 | c1cc(CCC2C3CCCN32)cs1 | false | C1CCC(CCC2C3CCCC32)C1 | c1cc(CCC2C3CCCN32)cs1 | 193.315 | 56.156 | 2.5273 | 2 | 0 | 28 | 3.01 |
CC#CCC1=C(C(N)=O)C(=N)SN1 | CC#CCc1[nH]sc(=N)c1C(N)=O | false | CCCCC1CCC(C)C1C(C)C | N=c1cc[nH]s1 | 195.247 | 50.1963 | 0.22037 | 3 | 3 | 22 | 82.73 |
OC1=C(C=C2COC1=C2Cl)C1CN1 | Oc1c(C2CN2)cc2c(Cl)c1OC2 | false | CC1C2CCC1C(C)C(C1CC1)C2 | c1c2cc(C3CN3)cc1OC2 | 197.621 | 48.1925 | 1.5823 | 3 | 2 | 21 | 51.4 |
CC(=O)CC(C)=CN(N=C)C(N)=S | C=NN(C=C(C)CC(C)=O)C(N)=S | false | CCC(CC(C)CC(C)C)C(C)C | 199.279 | 57.2284 | 1.0305 | 3 | 1 | 26 | 58.69 | |
NN(C=O)C=C1CCS(=O)(=O)NC1 | NN(C=O)C=C1CCS(=O)(=O)NC1 | true | CCC(C)CC1CCC(C)(C)CC1 | C=C1CCS(=O)(=O)NC1 | 205.239 | 46.5799 | -1.4745 | 4 | 2 | 24 | 92.5 |
OC1=C(SC=C1C#C)N1N=CC=N1 | C#Cc1csc(-n2nccn2)c1O | false | CCC1CCC(C2CCCC2)C1C | c1csc(-n2nccn2)c1 | 191.215 | 48.8358 | 1.0157 | 5 | 1 | 18 | 50.94 |
CC(=C)N(C=O)C1=CNC(N)=C1Cl | C=C(C)N(C=O)c1c[nH]c(N)c1Cl | false | CCC(C(C)C)C1CCC(C)C1C | c1cc[nH]c1 | 199.641 | 53.5721 | 1.7467 | 2 | 2 | 23 | 62.12 |
CN1C(=S)NC2C3C=CCC1(C)C23 | CN1C(=S)NC2C3C=CCC1(C)C32 | false | CC1CC2C3CCCC(C)(C1C)C32 | S=C1NC2CC=CC3C(N1)C23 | 194.303 | 56.4267 | 1.1395 | 1 | 1 | 27 | 15.27 |
CCNN(C=O)C1=CSC(OC)=N1 | CCNN(C=O)c1csc(OC)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 201.251 | 50.8857 | 0.639 | 5 | 1 | 24 | 54.46 |
OCC(CC1=NSC=C1)C=CC=C | C=CC=CC(CO)Cc1ccsn1 | false | CCCCC(CC)CC1CCCC1 | c1cnsc1 | 195.287 | 55.7308 | 2.0363 | 3 | 1 | 26 | 33.12 |
C=C1NC(=N)S(=O)(=O)C2=C1CNC2 | C=C1NC(=N)S(=O)(=O)C2=C1CNC2 | true | CC1CC(C)C(C)(C)C2CCCC12 | C=C1NC(=N)S(=O)(=O)C2=C1CNC2 | 199.235 | 48.8179 | -0.68983 | 4 | 3 | 22 | 82.05 |
CNC(=S)N(O)CC1COCCO1 | CNC(=S)N(O)CC1COCCO1 | true | CCC(C)C(C)CC1CCCCC1 | C1COCCO1 | 206.267 | 50.7092 | -0.4027 | 4 | 2 | 27 | 53.96 |
CCC(CCC(N)CN)S(N)(=O)=O | CCC(CCC(N)CN)S(N)(=O)=O | true | CCC(C)CCC(CC)C(C)(C)C | 209.315 | 53.45 | -0.8803 | 4 | 3 | 32 | 112.2 | |
CCC(=O)CC1CN1C1=NN=CS1 | CCC(=O)CC1CN1c1nncs1 | false | CCC(C)CC1CC1C1CCCC1 | c1nnc(N2CC2)s1 | 197.263 | 50.958 | 1.0959 | 5 | 0 | 24 | 45.86 |
CC(NS(C)(=O)=O)=NC1=CCC=C1 | CC(=NC1=CCC=C1)NS(C)(=O)=O | false | CC(CC1CCCC1)CC(C)(C)C | C1=CCC=C1 | 200.263 | 52.9285 | 0.7978 | 3 | 1 | 25 | 58.53 |
CC1CC2=C(SC=N2)N(O1)C(C)=N | CC(=N)N1OC(C)Cc2ncsc21 | false | CC1CC2CCCC2C(C(C)C)C1 | c1nc2c(s1)NOCC2 | 197.263 | 52.2447 | 1.82287 | 4 | 1 | 24 | 49.21 |
NC(=S)NC(C#C)C1C2OCOC12 | C#CC(NC(N)=S)C1C2OCOC21 | false | CCC(CC(C)C)C1C2CCCC21 | C1OC2CC2O1 | 198.247 | 50.6451 | -0.8073 | 3 | 2 | 23 | 56.51 |
CNCC1=C(C)C2=C(CNC=N2)S1 | CNCc1sc2c(c1C)N=CNC2 | false | CCCC1CC2CCCCC2C1C | C1=Nc2ccsc2CN1 | 195.291 | 56.8114 | 1.53892 | 4 | 2 | 26 | 36.42 |
CC1CC11CC(C)(C)CCS1(=O)=O | CC1CC12CC(C)(C)CCS2(=O)=O | false | CC1CC12CC(C)(C)CCC2(C)C | O=S1(=O)CCCCC12CC2 | 202.319 | 53.3138 | 1.9998 | 2 | 0 | 31 | 34.14 |
CC1=CSC2=C1NC(CNC2)C#N | Cc1csc2c1NC(C#N)CNC2 | false | CCC1CCCC2CCC(C)C2C1 | c1cc2c(s1)CNCCN2 | 193.275 | 53.7864 | 1.4638 | 4 | 2 | 24 | 47.85 |
NN1C(=C)COCCC=CNC1=S | C=C1COCCC=CNC(=S)N1N | false | CC1CCCCCCCC(C)C1C | C=C1COCCC=CNC(=S)N1 | 199.279 | 55.4761 | 0.4843 | 3 | 2 | 26 | 50.52 |
CC1=C2N(C=O)C(N)=NC2=C(O)S1 | Cc1sc(O)c2nc(N)n(C=O)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1nc2cscc2[nH]1 | 197.219 | 50.5727 | 0.73232 | 6 | 2 | 20 | 81.14 |
CNC1(C)C(C)OCC1NC(N)=S | CNC1(C)C(NC(N)=S)COC1C | false | CCC1(C)C(C)CCC1CC(C)C | C1CCOC1 | 203.311 | 56.5878 | -0.415 | 3 | 3 | 30 | 59.31 |
CN1C(CO)C2CNNS(=O)(=O)C12 | CN1C(CO)C2CNNS(=O)(=O)C21 | false | CCC1C(C)C2C1CCCC2(C)C | O=S1(=O)NNCC2CNC21 | 207.255 | 45.973 | -2.3274 | 5 | 3 | 26 | 81.67 |
NC1C(O)C2=C(N=CS2)C11CNC1 | NC1C(O)c2scnc2C12CNC2 | false | CC1C2CCCC2C2(CCC2)C1C | c1nc2c(s1)CCC21CNC1 | 197.263 | 49.5969 | -0.6416 | 5 | 3 | 24 | 71.17 |
CC1=NN(C=C1)N1C=CSC1=NO | Cc1ccn(-n2ccsc2=NO)n1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1sccn1-n1cccn1 | 196.235 | 47.4185 | 0.65582 | 6 | 1 | 21 | 55.34 |
CCC1=C(Cl)C(Cl)=C(CCCN)O1 | CCc1oc(CCCN)c(Cl)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1ccoc1 | 222.115 | 55.4814 | 3.0401 | 2 | 1 | 26 | 39.16 |
CC1=NN(C=C)C(=S)N(C1)C1CC1 | C=CN1N=C(C)CN(C2CC2)C1=S | false | CCC1CC(C)CC(C2CC2)C1C | S=C1NN=CCN1C1CC1 | 195.291 | 57.471 | 1.5707 | 2 | 0 | 26 | 18.84 |
CC(=C)C(=O)CNN(C=C)C(N)=S | C=CN(NCC(=O)C(=C)C)C(N)=S | false | CCC(CCC(C)C(C)C)C(C)C | 199.279 | 56.6451 | 0.3253 | 3 | 2 | 26 | 58.36 | |
OC1=C(CN2CC2)C2=C(N1)C=CS2 | Oc1[nH]c2ccsc2c1CN1CC1 | false | CC1CC2CCCC2C1CC1CC1 | c1cc2[nH]cc(CN3CC3)c2s1 | 194.259 | 53.1175 | 1.7506 | 3 | 2 | 23 | 39.03 |
CC(=O)C12CN=CNC1CS2(=O)=O | CC(=O)C12CN=CNC1CS2(=O)=O | true | CC(C)C12CCCCC1CC2(C)C | O=S1(=O)CC2NC=NCC21 | 202.235 | 47.4815 | -1.2573 | 5 | 1 | 23 | 75.6 |
CC(N(O)C(N)=S)C1(C)OCCO1 | CC(N(O)C(N)=S)C1(C)OCCO1 | true | CC(C)C(C)C(C)C1(C)CCCC1 | C1COCO1 | 206.267 | 50.1819 | 0.0727 | 4 | 2 | 27 | 67.95 |
CC1=CC2=C(C3CNC13)C(N)=NS2 | CC1=Cc2snc(N)c2C2CNC12 | false | CC1CC2CCC(C)C2C2CCC12 | C1=CC2NCC2c2cnsc21 | 193.275 | 54.7091 | 1.1976 | 4 | 2 | 24 | 50.94 |
NC(=S)N1C(C=C)C11CNNC1=O | C=CC1N(C(N)=S)C12CNNC2=O | false | CCC1C(C(C)C)C12CCCC2C | O=C1NNCC12CN2 | 198.251 | 51.4858 | -1.5266 | 3 | 3 | 23 | 70.16 |
CN1C(=C)C(CCC=O)CNC1=S | C=C1C(CCC=O)CNC(=S)N1C | false | CCCCC1CCC(C)C(C)C1C | C=C1CCNC(=S)N1 | 198.291 | 56.2917 | 0.9153 | 2 | 1 | 27 | 32.34 |
O=C1CNC2CCC(O1)S(=O)(=O)C2 | O=C1CNC2CCC(O1)S(=O)(=O)C2 | true | CC1CCC2CCC(C1)C(C)(C)C2 | O=C1CNC2CCC(O1)S(=O)(=O)C2 | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CC(C)CC1=NC(O)=C(CC=C)S1 | C=CCc1sc(CC(C)C)nc1O | false | CCCC1CC(CC(C)C)CC1C | c1cscn1 | 197.303 | 56.2218 | 2.7757 | 3 | 1 | 28 | 33.12 |
CNC1C2N(CS1(=O)=O)C(C)C2=O | CNC1C2C(=O)C(C)N2CS1(=O)=O | false | CCC1C2C(C)C(C)C2CC1(C)C | O=C1CN2CS(=O)(=O)CC12 | 204.251 | 46.7305 | -1.4404 | 5 | 1 | 25 | 66.48 |
CC(=N)N1C2C(CO)C2OS1(=O)=O | CC(=N)N1C2C(CO)C2OS1(=O)=O | true | CCC1C2CC(C)(C)C(C(C)C)C12 | O=S1(=O)NC2CC2O1 | 206.223 | 43.3963 | -1.08013 | 5 | 2 | 23 | 90.69 |
NC12CC1CC1C2OC2=C1C=NS2 | NC12CC1CC1c3cnsc3OC12 | false | CC12CC1CC1C3CCCC3CC12 | c1nsc2c1C1CC3CC3C1O2 | 194.259 | 48.9134 | 1.1088 | 4 | 1 | 23 | 48.14 |
NC1C2CC1N1SC(N)=C(Cl)C1=N2 | NC1=C(Cl)C2=NC3CC(C3N)N2S1 | false | CC1CC2C(CC3CC2C3C)C1C | C1=CC2=NC3CC(C3)N2S1 | 216.697 | 54.0998 | 0.1971 | 5 | 2 | 22 | 67.64 |
OC1CC(=N)N(N=CC=O)S1(=O)=O | N=C1CC(O)S(=O)(=O)N1N=CC=O | false | CCCCC1C(C)CC(C)C1(C)C | N=C1CCS(=O)(=O)N1 | 205.195 | 43.6653 | -1.49773 | 6 | 2 | 20 | 110.89 |
CN(CCC1NC1CC=O)C(N)=S | CN(CCC1NC1CC=O)C(N)=S | true | CCCC1CC1CCC(C)C(C)C | C1CN1 | 201.295 | 55.4251 | -0.5187 | 3 | 2 | 28 | 68.27 |
CC1(CC=CC1=C)C1=NC=C(N)S1 | C=C1C=CCC1(C)c1ncc(N)s1 | false | CC1CCC(C2(C)CCCC2C)C1 | C=C1C=CCC1c1nccs1 | 192.287 | 56.7754 | 2.4991 | 3 | 1 | 25 | 38.91 |
NC1=NSC2=C(CCO)N(O)C=C12 | Nc1nsc2c(CCO)n(O)cc12 | false | CCCC1C(C)CC2C(C)CCC12 | c1nsc2c[nH]cc12 | 199.235 | 49.9967 | 0.4521 | 6 | 3 | 22 | 84.3 |
CCC1=NC(NS1)=NC=CC(O)=O | CCc1nc(=NC=CC(=O)O)[nH]s1 | false | CCC1CCC(CCCC(C)C)C1 | N=c1ncs[nH]1 | 199.235 | 48.1815 | 0.5326 | 4 | 2 | 22 | 78.34 |
CON=C1CCC(N1O)S(C)(=O)=O | CON=C1CCC(S(C)(=O)=O)N1O | false | CCCC1CCC(C(C)(C)C)C1C | N=C1CCCN1 | 208.239 | 45.9353 | -0.198 | 5 | 1 | 25 | 79.2 |
CC=C1C2(CN2N=CS1(=O)=O)C=C | C=CC12CN1N=CS(=O)(=O)C2=CC | false | CCC1C(C)(C)CCC2CC21CC | C=C1C2CN2N=CS1(=O)=O | 198.247 | 50.8028 | 0.5023 | 4 | 0 | 23 | 49.51 |
CC(N)C1=C(O)NC2=C1N=C(N)S2 | CC(N)c1c(O)[nH]c2sc(N)nc12 | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2ncsc2[nH]1 | 198.251 | 52.6503 | 0.9319 | 5 | 4 | 23 | 100.95 |
CN1CC(C1CN)N1C=NSC1=O | CN1CC(n2cnsc2=O)C1CN | false | CCC1C(C)CC1C1CCCC1C | O=c1sncn1C1CNC1 | 200.267 | 50.8834 | -0.8814 | 6 | 1 | 25 | 64.15 |
S=C1NC=COCCC2=CN1N=C2 | S=C1NC=COCCc2cnn1c2 | false | CC1CCCCCCC2CCC1C2 | S=C1NC=COCCc2cnn1c2 | 195.247 | 52.1547 | 0.6496 | 4 | 1 | 22 | 39.08 |
CC(O)(C=O)C1=CC2CC1S2(=O)=O | CC(O)(C=O)C1=CC2CC1S2(=O)=O | true | CCC(C)(C)C1CC2CC1C2(C)C | O=S1(=O)C2C=CC1C2 | 202.231 | 45.8836 | -0.568 | 4 | 1 | 23 | 71.44 |
CN(O)S(=O)(=O)C1CC(CO)C=C1 | CN(O)S(=O)(=O)C1C=CC(CO)C1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1=CCCC1 | 207.251 | 46.5901 | -0.4258 | 4 | 2 | 26 | 77.84 |
OC1CC2(NCC2C=C)S(=O)(=O)C1 | C=CC1CNC12CC(O)CS2(=O)=O | false | CCC1CCC12CC(C)CC2(C)C | O=S1(=O)CCCC12CCN2 | 203.263 | 48.8313 | -0.7325 | 4 | 2 | 26 | 66.4 |
CC1C(C)C1N(N)S(=O)(=O)NC=C | C=CNS(=O)(=O)N(N)C1C(C)C1C | false | CCCC(C)(C)C(C)C1C(C)C1C | C1CC1 | 205.283 | 50.3949 | -0.2056 | 3 | 2 | 28 | 75.43 |
ON1CC2(CCN2C1=S)C1CCC1 | ON1CC2(C3CCC3)CCN2C1=S | false | CC1CC2(C3CCC3)CCC2C1C | S=C1NCC2(C3CCC3)CCN12 | 198.291 | 52.4855 | 1.2207 | 2 | 1 | 27 | 26.71 |
CC=CN(C=C)C1=NC=CS1(=O)=O | C=CN(C=CC)C1=NC=CS1(=O)=O | false | CCCC(CC)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 198.247 | 52.3448 | 1.2211 | 4 | 0 | 23 | 49.74 |
CC(NCC1CC=NO1)S(C)(=O)=O | CC(NCC1CC=NO1)S(C)(=O)=O | true | CC(CCC1CCCC1)C(C)(C)C | C1=NOCC1 | 206.267 | 50.2905 | -0.2587 | 5 | 1 | 27 | 67.76 |
CC1ON=CC11CN(C1)S(C)(=O)=O | CC1ON=CC12CN(S(C)(=O)=O)C2 | false | CC1CCCC12CC(C(C)(C)C)C2 | C1=NOCC12CNC2 | 204.251 | 47.8888 | -0.3475 | 4 | 0 | 25 | 58.97 |
CCN(C)N=C1SN(CC#N)C=C1 | CCN(C)N=c1ccn(CC#N)s1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1cc[nH]s1 | 196.279 | 51.789 | 0.84058 | 5 | 0 | 25 | 44.32 |
CC1(N)CC11NC(=S)N(C=N)C1=O | CC1(N)CC12NC(=S)N(C=N)C2=O | false | CCC1C(C)CC2(CC2(C)C)C1C | O=C1NC(=S)NC12CC2 | 198.251 | 51.3038 | -0.82993 | 4 | 3 | 23 | 82.21 |
CC1N(C)C(CCN)C2=C1SC=C2 | CC1c2sccc2C(CCN)N1C | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2c(s1)CNC2 | 196.319 | 56.9094 | 2.1444 | 3 | 1 | 29 | 29.26 |
NC(=N)C1CC2=NSC(C=O)=C2C1 | N=C(N)C1Cc2nsc(C=O)c2C1 | false | CCC1CCC2CC(C(C)C)CC12 | c1snc2c1CCC2 | 195.247 | 50.3136 | 0.60637 | 4 | 2 | 22 | 79.83 |
CC(=O)CC(CO)C(=C)NC(N)=S | C=C(NC(N)=S)C(CO)CC(C)=O | false | CCC(CC(C)C)C(C)CC(C)C | 202.279 | 54.9349 | -0.0791 | 3 | 3 | 27 | 75.35 | |
NC(=S)N(N=C)C1CC1C(O)CO | C=NN(C(N)=S)C1CC1C(O)CO | false | CCC(C)C1CC1C(CC)C(C)C | C1CC1 | 203.267 | 53.161 | -1.1107 | 4 | 3 | 26 | 82.08 |
CNC1=NC2=C(CC3=C2C=NO3)S1 | CNc1nc2c(s1)Cc1oncc1-2 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2c(s1)Cc1oncc1-2 | 193.231 | 49.9637 | 1.744 | 5 | 1 | 20 | 50.95 |
CNCC1(CC=NO1)C1=NN=CS1 | CNCC1(c2nncs2)CC=NO1 | false | CCCC1(C2CCCC2)CCCC1 | C1=NOC(c2nncs2)C1 | 198.251 | 49.7077 | 0.3589 | 6 | 1 | 23 | 59.4 |
NC1=C(CCC2CC2O)C=C(O)S1 | Nc1sc(O)cc1CCC1CC1O | false | CC1CC(C)C(CCC2CC2C)C1 | c1cc(CCC2CC2)cs1 | 199.275 | 52.831 | 1.3493 | 4 | 3 | 26 | 66.48 |
CC(CNC(N)=S)CC1=NON=C1 | CC(CNC(N)=S)Cc1cnon1 | false | CC(C)CCC(C)CC1CCCC1 | c1cnon1 | 200.267 | 51.9541 | 0.0814 | 4 | 2 | 25 | 76.97 |
OC1=C2NC3=C(SC(=O)O3)C2=CN1 | O=c1oc2[nH]c3c(O)[nH]cc3c2s1 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1oc2[nH]c3c[nH]cc3c2s1 | 196.187 | 48.2332 | 1.3695 | 4 | 3 | 17 | 82.02 |
NC1CCC11CC2CC2N1C(N)=S | NC(=S)N1C2CC2CC12CCC2N | false | CC(C)C1C2CC2CC12CCC2C | C1CC2(C1)CC1CC1N2 | 197.307 | 55.0768 | 0.1841 | 2 | 2 | 28 | 55.28 |
CC12CCN=C1N(CCC2)C(N)=S | CC12CCCN(C(N)=S)C1=NCC2 | false | CC(C)C1CCCC2(C)CCCC12 | C1CNC2=NCCC2C1 | 197.307 | 57.7514 | 1.1343 | 2 | 1 | 28 | 41.62 |
CC=C(CC#N)C1=NC(C)=C(O)S1 | CC=C(CC#N)c1nc(C)c(O)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | c1cscn1 | 194.259 | 52.3968 | 2.4741 | 4 | 1 | 23 | 56.91 |
CC=CC(C)(CC1=NN=CS1)C#C | C#CC(C)(C=CC)Cc1nncs1 | false | CCCC(C)(CC)CC1CCCC1 | c1nncs1 | 192.287 | 55.367 | 2.2962 | 3 | 0 | 25 | 25.78 |
CN=C1N(C)CC(N1C)S(O)(=O)=O | CN=C1N(C)CC(S(=O)(=O)O)N1C | false | CCC1C(C)CC(C(C)(C)C)C1C | N=C1NCCN1 | 207.255 | 49.0886 | -0.9367 | 3 | 1 | 26 | 73.21 |
CC1=C2SC3=C(COC3=C)C2=CN1 | C=C1OCc2c1sc1c(C)[nH]cc21 | false | CC1CCC2C1CC1C(C)CCC12 | C=C1OCc2c1sc1c[nH]cc21 | 191.255 | 54.7357 | 3.03872 | 2 | 1 | 22 | 25.02 |
CNC=CS(=O)(=O)C1COC(=O)C1 | CNC=CS(=O)(=O)C1COC(=O)C1 | true | CCCCC(C)(C)C1CCC(C)C1 | O=C1CCCO1 | 205.235 | 46.4835 | -0.5927 | 5 | 1 | 24 | 72.47 |
CCN1CCNC2=C1NC(S2)=NC | CCN1CCNc2sc(=NC)[nH]c21 | false | CCC1CC2CCCC(CC)C2C1 | N=c1[nH]c2c(s1)NCCN2 | 198.295 | 56.5334 | 0.8585 | 4 | 2 | 27 | 43.42 |
C=CCOC(=O)CC1NCS1(=O)=O | C=CCOC(=O)CC1NCS1(=O)=O | true | CCCCC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 205.235 | 46.4835 | -0.5927 | 5 | 1 | 24 | 72.47 |
NCC12COC(O1)C1NS(=O)(=O)C21 | NCC12COC(O1)C1NS(=O)(=O)C12 | false | CCC12CCC(C1)C1CC(C)(C)C12 | O=S1(=O)NC2C3OCC(O3)C21 | 206.223 | 42.2419 | -2.2594 | 5 | 2 | 23 | 90.65 |
CC1C2NC(=S)N3N(C)CCCC123 | CC1C2NC(=S)N3N(C)CCCC123 | true | CC1CCCC23C(C)C2CC(C)C13 | S=C1NC2CC23CCCNN13 | 197.307 | 55.1197 | 0.5742 | 2 | 1 | 28 | 18.51 |
CCOC(=O)C1=C(C)C=NS1(=O)=O | CCOC(=O)C1=C(C)C=NS1(=O)=O | true | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 203.219 | 46.7448 | 0.2377 | 4 | 0 | 22 | 72.8 |
COC(=C)S(=O)(=O)NC1=CNN=C1 | C=C(OC)S(=O)(=O)Nc1cn[nH]c1 | false | CCC(C)C(C)(C)CC1CCCC1 | c1cn[nH]c1 | 203.223 | 47.2792 | 0.269 | 4 | 2 | 22 | 84.08 |
O=CC#CC(CC1=CC=NS1)C#N | N#CC(C#CC=O)Cc1ccns1 | false | CCCCC(CC)CC1CCCC1 | c1cnsc1 | 190.227 | 48.761 | 1.02768 | 4 | 0 | 19 | 53.75 |
CC1=C(SC=C1)N1CC(C1)C(N)=N | Cc1ccsc1N1CC(C(=N)N)C1 | false | CC(C)C1CC(C2CCCC2C)C1 | c1csc(N2CCC2)c1 | 195.291 | 56.6731 | 1.42869 | 3 | 2 | 26 | 53.11 |
C=C1OC(=O)CC(=C1)C1=CSN=C1 | C=C1C=C(c2cnsc2)CC(=O)O1 | false | CC1CC(C)CC(C2CCCC2)C1 | C=C1C=C(c2cnsc2)CC(=O)O1 | 193.227 | 49.94 | 1.9871 | 4 | 0 | 20 | 39.19 |
CCC1(C#C)C(C)OC2=C1C=CS2 | C#CC1(CC)c2ccsc2OC1C | false | CCC1(CC)C(C)CC2CCCC21 | c1cc2c(s1)OCC2 | 192.283 | 55.211 | 2.81 | 2 | 0 | 25 | 9.23 |
CC12OC(CC1(C=C)C=O)S2(=O)=O | C=CC1(C=O)CC2OC1(C)S2(=O)=O | false | CCC1(CC)CC2CC1(C)C2(C)C | O=S1(=O)C2CCC1O2 | 202.231 | 45.5088 | 0.2487 | 4 | 0 | 23 | 60.44 |
O=C1NC=C(S1)C1OC(=O)C2NC12 | O=C1OC(c2c[nH]c(=O)s2)C2NC12 | false | CC1CCC(C2CC(C)C3CC32)C1 | O=C1OC(c2c[nH]c(=O)s2)C2NC12 | 198.203 | 44.4844 | -0.6253 | 5 | 2 | 19 | 81.1 |
CC(C)=CN1OC(O)=C(Cl)C1=NO | CC(C)=Cn1oc(O)c(Cl)c1=NO | false | CCC1C(CC(C)C)CC(C)C1C | N=c1cco[nH]1 | 204.613 | 46.3433 | 1.6107 | 5 | 2 | 22 | 70.89 |
ClC1=CSC2=C1CNCCC(=O)N2 | O=C1CCNCc2c(Cl)csc2N1 | false | CC1CCCCC2C(C)CCC2C1 | O=C1CCNCc2ccsc2N1 | 216.693 | 54.2824 | 1.8333 | 3 | 2 | 22 | 41.13 |
C#CC1NCCNC1C1=CSC=N1 | C#CC1NCCNC1c1cscn1 | false | CCC1CCCCC1C1CCCC1 | c1nc(C2CNCCN2)cs1 | 193.275 | 53.4814 | 0.3788 | 4 | 2 | 24 | 36.95 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.