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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC1=C(CN)C=NS1 | CCCc1sncc1CN | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 44.0004 | 1.5543 | 3 | 1 | 22 | 38.91 |
O=C1CCC2=C(N1)SC=N2 | O=C1CCc2ncsc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2ncsc2N1 | 154.194 | 39.0647 | 1.0278 | 3 | 1 | 16 | 41.99 |
ClC1=CNC2=C1C(=C)CN2 | C=C1CNc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2[nH]ccc21 | 154.6 | 43.3264 | 2.1068 | 1 | 2 | 17 | 27.82 |
CC(CO)N(C)S(C)(=O)=O | CC(CO)N(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 167.23 | 39.1546 | -0.7414 | 3 | 1 | 23 | 57.61 | |
CC1=NN2SC=C(Cl)C2=N1 | Cc1nc2c(Cl)csn2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2ccsn2n1 | 173.628 | 40.611 | 1.75262 | 4 | 0 | 14 | 30.19 |
C=CN1C(=N)NCS1(=O)=O | C=CN1C(=N)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1NCS(=O)(=O)N1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
CC1=C(N)SC(NC=N)=C1 | Cc1cc(NC=N)sc1N | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 155.226 | 45.8748 | 1.65769 | 3 | 3 | 19 | 61.9 |
CCCC1=C(C)SN=C1N | CCCc1c(N)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 156.254 | 45.2584 | 1.98622 | 3 | 1 | 22 | 38.91 |
NS(=O)(=O)C1=CCC(=N)N1 | N=C1CC=C(S(N)(=O)=O)N1 | false | CC1CCC(C(C)(C)C)C1 | N=C1CC=CN1 | 161.186 | 36.6696 | -0.91313 | 3 | 3 | 17 | 96.04 |
CC1=C(N)C=CC(Cl)=C1C | Cc1c(N)ccc(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
CC1NC1CC1=NN=CS1 | CC1NC1Cc1nncs1 | false | CC1CC1CC1CCCC1 | c1nnc(CC2CN2)s1 | 155.226 | 39.9987 | 0.4409 | 4 | 1 | 19 | 47.72 |
NN1C=COCCS1(=O)=O | NN1C=COCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCOC=CN1 | 164.186 | 34.9052 | -1.0067 | 4 | 1 | 18 | 72.63 |
CCC1=NSC(C)=C1NC | CCc1nsc(C)c1NC | false | CCC1CCC(C)C1CC | c1cnsc1 | 156.254 | 45.7757 | 2.05562 | 3 | 1 | 22 | 24.92 |
CC1NC(=S)NCC1C=C | C=CC1CNC(=S)NC1C | false | CCC1CCC(C)CC1C | S=C1NCCCN1 | 156.254 | 46.8854 | 0.6548 | 1 | 2 | 22 | 24.06 |
CC1=C(O)N2SC=CC2=C1 | Cc1cc2ccsn2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCCN1C=CCS1(=O)=O | CCCN1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.9238 | 0.5555 | 2 | 0 | 21 | 37.38 |
NN1C(=N)C2CC2S1(=O)=O | N=C1C2CC2S(=O)(=O)N1N | false | CC1C2CC2C(C)(C)C1C | N=C1NS(=O)(=O)C2CC12 | 161.186 | 34.5679 | -1.12873 | 4 | 2 | 17 | 87.25 |
CC(C)C1=NSC(C)=C1Cl | Cc1snc(C(C)C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 175.684 | 45.95 | 3.22832 | 2 | 0 | 20 | 12.89 |
CC1CN(C)CS(=O)(=O)C1 | CC1CN(C)CS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=S1(=O)CCCNC1 | 163.242 | 40.4478 | -0.0598 | 3 | 0 | 23 | 37.38 |
CNC1=C2SC=NC2=CS1 | CNc1scc2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 170.262 | 47.0437 | 2.3995 | 4 | 1 | 16 | 24.92 |
CC(=O)C1CNS(=O)(=O)N1 | CC(=O)C1CNS(=O)(=O)N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 164.186 | 34.5272 | -1.6184 | 3 | 2 | 18 | 75.27 |
CN1C=C(C)CONC1=S | CC1=CN(C)C(=S)NOC1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCON1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
CC1=C(CC=O)SC=C1O | Cc1c(O)csc1CC=O | false | CCCC1CCC(C)C1C | c1ccsc1 | 156.206 | 40.4888 | 1.50352 | 3 | 1 | 18 | 37.3 |
CCS(=O)(=O)NN(C)C=O | CCS(=O)(=O)NN(C)C=O | true | CCC(C)CC(C)(C)CC | 166.202 | 36.4235 | -1.0711 | 3 | 1 | 20 | 66.48 | |
CC#CCN1N=NSC1=O | CC#CCn1nnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]nns1 | 155.182 | 37.619 | -0.2769 | 5 | 0 | 15 | 47.78 |
O=C1OC=CC2=C1N=CS2 | O=c1occc2scnc12 | false | CC1CCCC2CCCC12 | O=c1occc2scnc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
C1OC2=NN3C=NSC3=C12 | c1nsc2c3c(nn12)OC3 | false | C1CC2CC3CCC3C2C1 | c1nsc2c3c(nn12)OC3 | 153.166 | 35.196 | 0.6832 | 5 | 0 | 13 | 39.42 |
ClC1=CN(C=O)C(=O)C=C1 | O=Cn1cc(Cl)ccc1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 157.556 | 37.8605 | 0.54 | 3 | 0 | 14 | 39.07 |
O=C1CC2CC1CS2(=O)=O | O=C1CC2CC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=C1CC2CC1CS2(=O)=O | 160.194 | 35.3058 | -0.2375 | 3 | 0 | 18 | 51.21 |
COC1=CSC(=N1)N(C)C | COc1csc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 42.993 | 1.2177 | 4 | 0 | 20 | 25.36 |
C=CS(=O)(=O)CC1CCN1 | C=CS(=O)(=O)CC1CCN1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC(CC1=CN=CS1)=NO | CC(Cc1cncs1)=NO | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 40.7135 | 1.5357 | 4 | 1 | 18 | 45.48 |
CC(=C)C1=NC=C(S1)C#C | C#Cc1cnc(C(=C)C)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC=CNS(=O)(=O)NC=C | C=CNS(=O)(=O)NC=CC | false | CCCCC(C)(C)CCC | 162.214 | 40.2022 | 0.0875 | 2 | 2 | 20 | 58.2 | |
CC#CS(=O)(=O)C1NC1C | CC#CS(=O)(=O)C1NC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 159.21 | 38.7555 | -0.3002 | 3 | 1 | 19 | 56.08 |
CCC(C)N(C=O)C(N)=S | CCC(C)N(C=O)C(N)=S | true | CCC(C)C(CC)C(C)C | 160.242 | 44.4414 | 0.4869 | 2 | 1 | 22 | 46.33 | |
CC1=C(C=NS1(=O)=O)C#N | CC1=C(C#N)C=NS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=N1 | 156.166 | 35.7248 | 0.19818 | 3 | 0 | 14 | 70.29 |
NC1CC1OC1=CN=CS1 | NC1CC1Oc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(OC2CC2)s1 | 156.21 | 39.1224 | 0.6215 | 4 | 1 | 18 | 48.14 |
CC#CC(=C)C1=NN=NS1 | C=C(C#CC)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
CCNS(=O)(=O)C=CC=O | CCNS(=O)(=O)C=CC=O | true | CCCCC(C)(C)CCC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CC12CC(CCN1)S2(=O)=O | CC12CC(CCN1)S2(=O)=O | true | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CCNC1C2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CN1C2C(O)CC2NC1=S | CN1C(=S)NC2CC(O)C21 | false | CC1CC2CC(C)C2C1C | S=C1NC2CCC2N1 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.5 |
C=NN=C1C=CSN1C=O | C=NN=c1ccsn1C=O | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 155.182 | 39.5695 | 0.1042 | 5 | 0 | 15 | 46.72 |
NS(=O)(=O)C1CC(C1)C#N | N#CC1CC(S(N)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 160.198 | 35.2322 | -0.42292 | 3 | 1 | 18 | 83.95 |
OCC1=C2SC=CN2C=C1 | OCc1ccn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2c1 | 153.206 | 41.1968 | 1.4931 | 3 | 1 | 17 | 24.64 |
COC1CC2OC1S2(=O)=O | COC1CC2OC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1O2 | 164.182 | 32.9948 | -0.4977 | 4 | 0 | 18 | 52.6 |
CS(=O)(=O)C(=N)NCC#C | C#CCNC(=N)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.198 | 39.4062 | -0.81143 | 3 | 2 | 18 | 70.02 | |
OCC1CN1C1=CN=NS1 | OCC1CN1c1cnns1 | false | CCC1CC1C1CCCC1 | c1nnsc1N1CC1 | 157.198 | 38.1288 | -0.281 | 5 | 1 | 17 | 49.02 |
CS(=O)(=O)N1CCC2CC12 | CS(=O)(=O)N1CCC2CC21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CC2N1 | 161.226 | 38.0618 | 0.0402 | 2 | 0 | 21 | 37.38 |
CN1C(=O)NC2=C1C=CS2 | Cn1c(=O)[nH]c2sccc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ccsc2[nH]1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
CC1CNC1C1=CC=CS1 | CC1CNC1c1cccs1 | false | CC1CCC1C1CCCC1 | c1csc(C2CCN2)c1 | 153.25 | 44.2267 | 2.0285 | 2 | 1 | 21 | 12.03 |
CC=CC1CNC(=S)N1C | CC=CC1CNC(=S)N1C | true | CCCC1CCC(C)C1C | S=C1NCCN1 | 156.254 | 46.9657 | 0.751 | 1 | 1 | 22 | 15.27 |
CC1=C2CCC2=C(CN)S1 | Cc1sc(CN)c2c1CC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CC2 | 153.25 | 44.3554 | 1.61382 | 2 | 1 | 21 | 26.02 |
CCS(=O)(=O)C(=C)C1CC1 | C=C(C1CC1)S(=O)(=O)CC | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
CC(=C)C1=C(SN=N1)C=O | C=C(C)c1nnsc1C=O | false | CCC1CCCC1C(C)C | c1csnn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
CCCN(C)C(=S)NN=C | C=NNC(=S)N(C)CCC | false | CCCC(C)C(C)CCC | 159.258 | 48.2037 | 0.8183 | 2 | 1 | 23 | 27.63 | |
CC(C)OCCS(O)(=O)=O | CC(C)OCCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 168.214 | 37.5036 | 0.2992 | 3 | 1 | 22 | 63.6 | |
NCC1OC2=NSC(N)=C12 | NCC1Oc2nsc(N)c21 | false | CCC1CC2CCC(C)C12 | c1snc2c1CO2 | 157.198 | 38.9498 | 0.1175 | 5 | 2 | 17 | 74.16 |
CC1=C(Cl)C=C(O)N1C=N | Cc1c(Cl)cc(O)n1C=N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 40.0255 | 1.61069 | 3 | 2 | 17 | 49.01 |
C1COC2=C(CN1)SC=N2 | c1nc2c(s1)CNCCO2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)CNCCO2 | 156.21 | 39.3157 | 0.6251 | 4 | 1 | 18 | 34.15 |
CN(C)N1SC(=O)C=C1C | Cc1cc(=O)sn1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 158.226 | 43.381 | 0.41582 | 4 | 0 | 20 | 25.24 |
CCCN(CC#N)C(N)=S | CCCN(CC#N)C(N)=S | true | CCCC(CCC)C(C)C | 157.242 | 44.2624 | 0.46558 | 2 | 1 | 21 | 53.05 | |
OCC1(CNC(=S)N1)C=C | C=CC1(CO)CNC(=S)N1 | false | CCC1(CC)CCC(C)C1 | S=C1NCCN1 | 158.226 | 43.7502 | -0.6188 | 2 | 3 | 20 | 44.29 |
N=C1N=COC2=C1SC=N2 | N=c1ncoc2ncsc12 | false | CC1CCCC2CCCC12 | N=c1ncoc2ncsc12 | 153.166 | 35.5357 | 0.76377 | 5 | 1 | 13 | 62.77 |
ON1C(=N)C=CCS1(=O)=O | N=C1C=CCS(=O)(=O)N1O | false | CC1CCCC(C)(C)C1C | N=C1C=CCS(=O)(=O)N1 | 162.17 | 34.279 | -0.44553 | 4 | 2 | 16 | 81.46 |
CCCC1NC(=S)N2CC12 | CCCC1NC(=S)N2CC12 | true | CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
NC1=C(O)SC(CCO)=C1 | Nc1cc(CCO)sc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 159.21 | 41.186 | 0.5707 | 4 | 3 | 19 | 66.48 |
O=S1(=O)CCC2(CC2)C=C1 | O=S1(=O)C=CC2(CC2)CC1 | false | CC1(C)CCC2(CC1)CC2 | O=S1(=O)C=CC2(CC2)CC1 | 158.222 | 39.2108 | 1.0988 | 2 | 0 | 20 | 34.14 |
CC1(C)CN2C1=CSC2=O | CC1(C)Cn2c1csc2=O | false | CC1CCC2C1CC2(C)C | O=c1scc2n1CC2 | 155.222 | 41.605 | 1.201 | 3 | 0 | 19 | 22 |
CC1OC1C(=C)S(N)(=O)=O | C=C(C1OC1C)S(N)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CO1 | 163.198 | 36.5822 | -0.4241 | 3 | 1 | 19 | 72.69 |
OC1C(CCS1(=O)=O)C=C | C=CC1CCS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 162.21 | 38.0976 | -0.0745 | 3 | 1 | 20 | 54.37 |
OCC1=C2N=CSN2C=N1 | OCc1ncn2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cncn2s1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
COC1=NC(CN)=C(N)S1 | COc1nc(CN)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
CN=CN1SC=C(O)C1=N | CN=Cn1scc(O)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 39.6425 | 0.24087 | 5 | 2 | 17 | 61.37 |
CC1=C2OCCN2C(=N)S1 | Cc1sc(=N)n2c1OCC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCO2 | 156.21 | 38.3957 | 0.72989 | 4 | 1 | 18 | 38.01 |
OC1CCC1C1=NN=NS1 | OC1CCC1c1nnns1 | false | CC1CCC1C1CCCC1 | C1CC(c2nnns2)C1 | 157.198 | 35.6858 | 0.1714 | 5 | 1 | 17 | 58.9 |
CCC(CN)C1=NC=CS1 | CCC(CN)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
C=C1CCC2=C(O1)SC=N2 | C=C1CCc2ncsc2O1 | false | CC1CCC2CCCC2C1 | C=C1CCc2ncsc2O1 | 153.206 | 40.203 | 1.9818 | 3 | 0 | 17 | 22.12 |
CCN(N=C)C(=S)N(C)C | C=NN(CC)C(=S)N(C)C | false | CCC(CC)C(C)C(C)C | 159.258 | 48.214 | 0.7704 | 2 | 0 | 23 | 18.84 | |
NC1=CC(Cl)=CC(N)=C1Cl | Nc1cc(Cl)cc(N)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
NC(=S)NC=C(CO)C#C | C#CC(=CNC(N)=S)CO | false | CCC(CC)CCC(C)C | 156.21 | 43.9229 | -0.671 | 2 | 3 | 18 | 58.28 | |
ON=C1C=CC2=C1N=CS2 | ON=C1C=Cc2scnc21 | false | CCC1CCC2CCCC12 | N=C1C=Cc2scnc21 | 152.178 | 39.4715 | 1.3482 | 4 | 1 | 14 | 45.48 |
CC1OCC2CS(=O)(=O)C12 | CC1OCC2CS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2COCC21 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
O=CC1CC1C1=NC=CS1 | O=CC1CC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)n1 | 153.206 | 39.026 | 1.4455 | 3 | 0 | 17 | 29.96 |
CN1C(C)=NC2=NSC=C12 | Cc1nc2nscc2n1C | false | CC1CC2CCCC2C1C | c1nc2nscc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
CC1=C(Cl)C=C(CC#C)N1 | C#CCc1cc(Cl)c(C)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 153.612 | 43.0767 | 2.15222 | 0 | 1 | 18 | 15.79 |
CC12OC1CS(=O)(=O)C2=C | C=C1C2(C)OC2CS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2OC2CS1(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CNN=C1SC(C)=C(C)S1 | CNN=c1sc(C)c(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1sccs1 | 174.294 | 46.2927 | 1.46154 | 4 | 1 | 20 | 24.39 |
CCC(C)C1=C(O)SC=C1 | CCC(C)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.25 | 44.6898 | 2.9672 | 2 | 1 | 22 | 20.23 |
CCN1CCS(=O)(=O)CC1 | CCN1CCS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCNCC1 | 163.242 | 40.7678 | -0.2633 | 3 | 0 | 23 | 37.38 |
ClC1=C2CCCC(S2)=C1Cl | Clc1c2sc(c1Cl)CCC2 | false | CC1C2CCCC(C2)C1C | c1cc2sc1CCC2 | 193.098 | 46.364 | 3.5436 | 1 | 0 | 16 | 0 |
ON=CS(=O)(=O)C#CC=C | C=CC#CS(=O)(=O)C=NO | false | CCCCC(C)(C)CCC | 159.166 | 37.1713 | -0.0344 | 4 | 1 | 15 | 66.73 | |
CC=C(NS(C)(=O)=O)C=C | C=CC(=CC)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.226 | 41.9335 | 0.6254 | 2 | 1 | 21 | 46.17 | |
CN=C1SNC(C#C)=C1O | C#Cc1[nH]sc(=NC)c1O | false | CCC1CCC(CC)C1C | N=c1cc[nH]s1 | 154.194 | 39.7565 | 0.2936 | 3 | 2 | 16 | 48.38 |
C=CC1C2CNS(=O)(=O)C12 | C=CC1C2CNS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CC21 | 159.21 | 37.8875 | -0.28 | 2 | 1 | 19 | 46.17 |
ClC1=C(OCC#C)OC=C1 | C#CCOc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.568 | 38.046 | 1.945 | 2 | 0 | 15 | 22.37 |
CC1=NC(CN1)S(O)(=O)=O | CC1=NC(S(=O)(=O)O)CN1 | false | CC1CCC(C(C)(C)C)C1 | C1=NCCN1 | 164.186 | 36.4483 | -0.7781 | 4 | 2 | 18 | 78.76 |
CC1NC(=S)NNC1C=C | C=CC1NNC(=S)NC1C | false | CCC1CCC(C)CC1C | S=C1NCCNN1 | 157.242 | 45.4521 | -0.0882 | 2 | 3 | 21 | 36.09 |
CC(C)C1=NSC=C1CN | CC(C)c1nscc1CN | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.254 | 44.0944 | 1.7252 | 3 | 1 | 22 | 38.91 |
NCC1CNC(=S)N(O)C1 | NCC1CNC(=S)N(O)C1 | true | CCC1CCC(C)C(C)C1 | S=C1NCCCN1 | 161.23 | 41.6376 | -0.8594 | 3 | 3 | 21 | 61.52 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.