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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1=CC(Cl)=CN1C=C | C=Cn1cc(Cl)cc1CO | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 157.6 | 41.7518 | 1.7343 | 2 | 1 | 18 | 25.16 |
CC1=C(C)S(=O)(=O)NC1=O | CC1=C(C)S(=O)(=O)NC1=O | true | CC1CC(C)(C)C(C)C1C | O=C1C=CS(=O)(=O)N1 | 161.182 | 35.4365 | -0.2601 | 3 | 1 | 17 | 63.24 |
CCCC1OC1S(C)(=O)=O | CCCC1OC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CO1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 46.67 |
CCCC1=CCS(=O)(=O)C1 | CCCC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 160.238 | 41.6448 | 1.1413 | 2 | 0 | 22 | 34.14 |
CC(C)C1=CNC(S1)=NO | CC(C)c1c[nH]c(=NO)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 158.226 | 40.1082 | 1.4895 | 3 | 2 | 20 | 48.38 |
OC1=C(C=CC=C)N=CS1 | C=CC=Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
CCCC1=CSC(OC)=N1 | CCCc1csc(OC)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
NC1(C=C)C=NNS1(=O)=O | C=CC1(N)C=NNS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 161.186 | 37.6629 | -1.2538 | 4 | 2 | 17 | 84.55 |
CCCC#CS(=O)(=O)NO | CCCC#CS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 163.198 | 36.526 | 0.056 | 3 | 2 | 19 | 66.4 | |
CC1=C(N)SC(NC=O)=N1 | Cc1nc(NC=O)sc1N | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.9501 | 0.60202 | 4 | 2 | 17 | 68.01 |
CC(N)C#CCNC(N)=S | CC(N)C#CCNC(N)=S | true | CC(C)CCCCC(C)C | 157.242 | 46.2135 | -0.8298 | 2 | 3 | 21 | 64.07 | |
CN1OCCN(C=N)C1=S | CN1OCCN(C=N)C1=S | true | CCC1CCCC(C)C1C | S=C1NCCON1 | 159.214 | 41.8027 | 0.05737 | 3 | 1 | 19 | 39.56 |
CC1=NSC=C1CNC=N | Cc1nscc1CNC=N | false | CCCCC1CCCC1C | c1cnsc1 | 155.226 | 42.4744 | 1.14819 | 3 | 2 | 19 | 48.77 |
CC1(N)CC2=C(C1)N=CS2 | CC1(N)Cc2ncsc2C1 | false | CC1(C)CC2CCCC2C1 | c1nc2c(s1)CCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
CC1CC(OC=C)S1(=O)=O | C=COC1CC(C)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
CC1=CC=CC2=CSC=C12 | Cc1cccc2cscc12 | false | CC1CCCC2CCCC12 | c1ccc2cscc2c1 | 148.23 | 46.562 | 3.20972 | 1 | 0 | 18 | 0 |
S1C=CC(=C1)N1C=NC=N1 | c1ncn(-c2ccsc2)n1 | false | C1CCC(C2CCCC2)C1 | c1ncn(-c2ccsc2)n1 | 151.194 | 39.236 | 1.3288 | 4 | 0 | 15 | 30.71 |
NC1=C(CO)C(=CS1)C#C | C#Cc1csc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 153.206 | 42.5892 | 0.8039 | 3 | 2 | 17 | 46.25 |
NC1=C(C=O)C(CO)=CS1 | Nc1scc(CO)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
NC1=C(OC=C)C(Cl)=CO1 | C=COc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 159.572 | 38.9554 | 2.0375 | 3 | 1 | 16 | 48.39 |
S=C1NCC2(COC2)CN1 | S=C1NCC2(CN1)COC2 | false | CC1CCC2(CCC2)CC1 | S=C1NCC2(CN1)COC2 | 158.226 | 41.8554 | -0.5193 | 2 | 2 | 20 | 33.29 |
C1CC=CC2=C(C1)SC=N2 | C1=Cc2ncsc2CCC1 | false | C1CCC2CCCC2CC1 | C1=Cc2ncsc2CCC1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CC1=C(CCS1(=O)=O)C#C | C#CC1=C(C)S(=O)(=O)CC1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCC1 | 156.206 | 39.9368 | 0.7121 | 2 | 0 | 18 | 34.14 |
NC1(COC1)C1=CSN=N1 | NC1(c2csnn2)COC1 | false | CC1(C2CCCC2)CCC1 | c1snnc1C1COC1 | 157.198 | 36.5934 | -0.2777 | 5 | 1 | 17 | 61.03 |
OC(C#C)C1=C(O)C=NS1 | C#CC(O)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 37.5716 | 0.5153 | 4 | 2 | 15 | 53.35 |
ON1CCN(CC=C)C1=S | C=CCN1CCN(O)C1=S | false | CCCC1CCC(C)C1C | S=C1NCCN1 | 158.226 | 42.8605 | 0.4641 | 2 | 1 | 20 | 26.71 |
CC(=CC1=CSN=C1)C#C | C#CC(C)=Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 149.218 | 44.598 | 2.1796 | 2 | 0 | 17 | 12.89 |
C=CC(=C)C1CNS1(=O)=O | C=CC(=C)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 159.21 | 40.0475 | 0.0302 | 2 | 1 | 19 | 46.17 |
C=CCC1=CC(C=C)=NS1 | C=CCc1cc(C=C)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 151.234 | 46.106 | 2.5146 | 2 | 0 | 19 | 12.89 |
CS(=O)(=O)N1CCNC1=O | CS(=O)(=O)N1CCNC1=O | true | CC1CCCC1C(C)(C)C | O=C1NCCN1 | 164.186 | 34.9485 | -1.0288 | 3 | 1 | 18 | 66.48 |
CS(=O)(=O)C1CCOC1=O | CS(=O)(=O)C1CCOC1=O | true | CC1CCCC1C(C)(C)C | O=C1CCCO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
CN=C1NC(C)=C(CN)S1 | CN=c1[nH]c(C)c(CN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 157.242 | 42.7851 | 0.37382 | 3 | 2 | 21 | 54.17 |
CC(C=C)=CC1=CSN=N1 | C=CC(C)=Cc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC1OS(=O)(=O)C1C1CC1 | CC1OS(=O)(=O)C1C1CC1 | true | CC1CC(C)(C)C1C1CC1 | O=S1(=O)OCC1C1CC1 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC1=NC=C(S1)C(N)CN | Cc1ncc(C(N)CN)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
C=CCCCC1=NN=CS1 | C=CCCCc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 154.238 | 43.044 | 2.0468 | 3 | 0 | 20 | 25.78 |
ON=C(C#C)C1=CN=NS1 | C#CC(=NO)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 153.166 | 37.0655 | 0.3496 | 5 | 1 | 13 | 58.37 |
NCC(CS(N)(=O)=O)C#C | C#CC(CN)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.214 | 39.3516 | -1.517 | 3 | 2 | 20 | 86.18 | |
CCS(=O)(=O)C1(O)COC1 | CCS(=O)(=O)C1(O)COC1 | true | CCC(C)(C)C1(C)CCC1 | C1COC1 | 166.198 | 35.2296 | -0.8601 | 4 | 1 | 20 | 63.6 |
OC1CCCC2=CSC=C12 | OC1CCCc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCCC2 | 154.234 | 42.2168 | 2.1178 | 2 | 1 | 20 | 20.23 |
CC(O)CC1=CNC(=N)S1 | CC(O)Cc1c[nH]c(=N)s1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 158.226 | 39.9092 | 0.47897 | 3 | 3 | 20 | 59.87 |
ClC1=CN=NC2=C1CON2 | Clc1cnnc2c1CON2 | false | CC1CCCC2CCCC12 | c1cc2c(nn1)NOC2 | 157.56 | 35.4537 | 0.9871 | 4 | 1 | 14 | 47.04 |
ON=CC=CC1=NC=NS1 | ON=CC=Cc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 155.182 | 39.2215 | 1.0113 | 5 | 1 | 15 | 58.37 |
CNC1=C2CCNC2=NS1 | CNc1snc2c1CCN2 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 155.226 | 43.8544 | 1.1528 | 4 | 2 | 19 | 36.95 |
CCNC1=C(SN=N1)C#C | C#Cc1snnc1NCC | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 42.0077 | 0.9512 | 4 | 1 | 17 | 37.81 |
CC1=CC(Cl)=C(N)C=C1Cl | Cc1cc(Cl)c(N)cc1Cl | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 176.046 | 45.6114 | 2.88402 | 1 | 1 | 17 | 26.02 |
CC(N)C1=C(C)C=C(N)S1 | Cc1cc(N)sc1C(C)N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.254 | 46.0708 | 1.65842 | 3 | 2 | 22 | 52.04 |
CCC(C)C1COS1(=O)=O | CCC(C)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
CC(CN)=CNC(=S)NO | CC(=CNC(=S)NO)CN | false | CCC(C)CCC(C)CC | 161.23 | 43.4673 | -0.2978 | 3 | 4 | 21 | 70.31 | |
NC1=C(N)C(C#C)=C(O)S1 | C#Cc1c(O)sc(N)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 154.194 | 42.7436 | 0.5994 | 4 | 3 | 16 | 72.27 |
CC1=NC(NC(N)=S)=CO1 | Cc1nc(NC(N)=S)co1 | false | CC(C)CC1CCC(C)C1 | c1cocn1 | 157.198 | 41.6481 | 0.63852 | 3 | 2 | 17 | 64.08 |
OCC(C=O)C1=CC=NS1 | O=CC(CO)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.194 | 38.0048 | 0.4179 | 4 | 1 | 17 | 50.19 |
NC1=C(C#C)C(C=C)=CS1 | C#Cc1c(C=C)csc1N | false | CCC1CCC(C)C1CC | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
CC(C=C)C1=NC(C)=CS1 | C=CC(C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
NC(=S)N1CCC=CC=N1 | NC(=S)N1CCC=CC=N1 | true | CC(C)C1CCCCCC1 | C1=CCCNN=C1 | 155.226 | 45.7404 | 0.4777 | 2 | 1 | 19 | 41.62 |
CN(C)C1=C(Cl)C=C(C)O1 | Cc1cc(Cl)c(N(C)C)o1 | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 159.616 | 42.782 | 2.30742 | 2 | 0 | 20 | 16.38 |
CC1=C(CN)NC(O)=C1Cl | Cc1c(CN)[nH]c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.0959 | 1.14082 | 2 | 3 | 19 | 62.04 |
OC1=C2CC=CC(S2)=C1Cl | Oc1c2sc(c1Cl)C=CC2 | false | CC1C2CCCC(C2)C1C | C1=Cc2ccc(s2)C1 | 172.636 | 43.7318 | 2.6764 | 2 | 1 | 15 | 20.23 |
C1C2OC3=C(OC12)C=CS3 | c1cc2c(s1)OC1CC1O2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)OC1CC1O2 | 154.19 | 37.768 | 1.6602 | 3 | 0 | 16 | 18.46 |
CCCNC1=COC(=O)S1 | CCCNc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 159.21 | 41.6357 | 1.5232 | 4 | 1 | 19 | 42.24 |
NS(=O)(=O)OCC=CC=C | C=CC=CCOS(N)(=O)=O | false | CCCCCCC(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 | |
CC(C)C1=C(CN)SN=C1 | CC(C)c1cnsc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
ONC1=NSC2=C1CCN2 | ONc1nsc2c1CCN2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCN2 | 157.198 | 39.7169 | 0.9122 | 5 | 3 | 17 | 57.18 |
CCC(=C)C1=C(N)SC=N1 | C=C(CC)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
ON=C1N=CC2=CSN=C12 | ON=C1N=Cc2csnc21 | false | CCC1CCC2CCCC12 | N=C1N=Cc2csnc21 | 153.166 | 38.0315 | 0.7114 | 4 | 1 | 13 | 57.84 |
OCC=C1NC(=S)NC1=N | N=C1NC(=S)NC1=CCO | false | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 157.198 | 41.7649 | -0.68243 | 3 | 4 | 17 | 68.14 |
OC1C=CC2=CSC(O)=C12 | Oc1scc2c1C(O)C=C2 | false | CC1CCC2CCC(C)C12 | C1=Cc2cscc2C1 | 154.19 | 39.9776 | 1.5139 | 3 | 2 | 16 | 40.46 |
CC1NS(=O)(=O)C(O)C1=C | C=C1C(C)NS(=O)(=O)C1O | false | CC1CC(C)(C)C(C)C1C | C=C1CNS(=O)(=O)C1 | 163.198 | 36.6643 | -0.8175 | 3 | 2 | 19 | 66.4 |
NC(CO)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(N)CO | false | CCCC(C)(C)C(C)CC | 166.202 | 37.3137 | -1.6736 | 4 | 3 | 20 | 92.42 | |
CC=COC1=NSC(C)=C1 | CC=COc1cc(C)sn1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 155.222 | 42.293 | 2.36392 | 3 | 0 | 19 | 22.12 |
CC1=CS(=O)(=O)C(=N1)C#C | C#CC1=NC(C)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CN=C1 | 155.178 | 38.9448 | 0.3078 | 3 | 0 | 15 | 46.5 |
CC=CC1=C(C)SC=C1O | CC=Cc1c(O)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CN(NC(=S)N1CC1)C=O | CN(C=O)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 159.214 | 41.1337 | -0.8203 | 2 | 1 | 19 | 35.35 |
CC(=CCS(C)(=O)=O)C#N | CC(C#N)=CCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 159.21 | 39.0808 | 0.50088 | 3 | 0 | 19 | 57.93 | |
CCCC1=CC(CO)=NS1 | CCCc1cc(CO)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
NC(=O)CCC1=NC=NS1 | NC(=O)CCc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 157.198 | 37.4244 | -0.044 | 4 | 1 | 17 | 68.87 |
CC=CN1CCCS1(=O)=O | CC=CN1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
CC1CS(=O)(=O)CC1=NO | CC1CS(=O)(=O)CC1=NO | true | CCC1CC(C)(C)CC1C | N=C1CCS(=O)(=O)C1 | 163.198 | 37.0393 | -0.1189 | 4 | 1 | 19 | 66.73 |
CC(CS(=O)(=O)C#N)C#N | CC(C#N)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 158.182 | 34.1768 | 0.04196 | 4 | 0 | 16 | 81.72 | |
CC=CC1CCCS1(=O)=O | CC=CC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CCN(C(N)=O)C(=S)NC | CCN(C(N)=O)C(=S)NC | true | CCC(C)C(CC)C(C)C | 161.23 | 43.6211 | -0.1087 | 2 | 2 | 21 | 58.36 | |
CC1COC2=C1C(N)=NS2 | CC1COc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCO2 | 156.21 | 40.4364 | 1.2212 | 4 | 1 | 18 | 48.14 |
C=C1OCS(=O)(=O)N1C=N | C=C1OCS(=O)(=O)N1C=N | true | CCC1C(C)CCC1(C)C | C=C1NS(=O)(=O)CO1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
O=S1(=O)C2OC2C2NCC12 | O=S1(=O)C2CNC2C2OC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CNC2C2OC21 | 161.182 | 33.1595 | -1.5199 | 4 | 1 | 17 | 58.7 |
CC1=CC2=C(C=CS2)C1=O | CC1=Cc2sccc2C1=O | false | CC1CC2CCCC2C1C | O=C1C=Cc2sccc21 | 150.202 | 42.3005 | 2.3477 | 2 | 0 | 16 | 17.07 |
ONC(=S)NN1CC1C=C | C=CC1CN1NC(=S)NO | false | CCC(C)CC1CC1CC | C1CN1 | 159.214 | 41.3469 | -0.3751 | 3 | 3 | 19 | 47.3 |
CN1OCC(=C)NS1(=O)=O | C=C1CON(C)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CONS(=O)(=O)N1 | 164.186 | 34.9105 | -0.7885 | 3 | 1 | 18 | 58.64 |
COC1=CC=C(S1)C#CC | CC#Cc1ccc(OC)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 152.218 | 43.423 | 2.1281 | 2 | 0 | 18 | 9.23 |
C=C(C=O)C1=CSC(=O)N1 | C=C(C=O)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.178 | 40.0377 | 0.6485 | 3 | 1 | 15 | 49.93 |
NS(=O)(=O)C1=CC=CN=N1 | NS(=O)(=O)c1cccnn1 | false | CC(C)(C)C1CCCCC1 | c1ccnnc1 | 159.17 | 33.4052 | -0.876 | 4 | 1 | 15 | 85.94 |
CCN(N)S(=O)(=O)C(C)C | CCN(N)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 166.246 | 40.6232 | -0.0798 | 3 | 1 | 24 | 63.4 | |
CC(=O)NC1=CC(C)=NS1 | CC(=O)Nc1cc(C)ns1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 156.21 | 41.1547 | 1.40992 | 3 | 1 | 18 | 41.99 |
COCC1=CSC(C)=C1C | COCc1csc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.25 | 44.506 | 2.51134 | 2 | 0 | 22 | 9.23 |
OC=CC1=C(O)C(Cl)=CN1 | OC=Cc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 39.1303 | 1.9024 | 2 | 3 | 16 | 56.25 |
CC(C)(C)N(N=C)C(N)=S | C=NN(C(N)=S)C(C)(C)C | false | CCC(C(C)C)C(C)(C)C | 159.258 | 47.9264 | 0.9461 | 2 | 1 | 23 | 41.62 | |
[O-][N+](=O)C1=CC(C=C)=CS1 | C=Cc1csc([N+](=O)[O-])c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 155.178 | 41.0644 | 2.2993 | 3 | 0 | 15 | 43.14 |
NC=C(C=C)S(=O)(=O)NO | C=CC(=CN)S(=O)(=O)NO | false | CCC(CC)C(C)(C)CC | 164.186 | 36.3094 | -0.7189 | 4 | 3 | 18 | 92.42 | |
CNC1=C(CC=O)SN=C1 | CNc1cnsc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
CN(N)C(=S)N(O)CC#C | C#CCN(O)C(=S)N(C)N | false | CCCC(C)C(C)C(C)C | 159.214 | 41.8739 | -0.5988 | 3 | 2 | 19 | 52.73 | |
CCC1=CSC(CNC)=C1 | CCc1csc(CNC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.266 | 46.4607 | 2.0299 | 2 | 1 | 23 | 12.03 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.