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(N)C(C)C1=CC=NS1 | CC(N)C(C)c1ccns1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.1784 | 1.5938 | 3 | 1 | 22 | 38.91 |
O=C1CCN1C1=CSN=N1 | O=C1CCN1c1csnn1 | false | CC1CCC1C1CCCC1 | O=C1CCN1c1csnn1 | 155.182 | 36.879 | 0.2748 | 4 | 0 | 15 | 46.09 |
CNC(C(C)C)S(N)(=O)=O | CNC(C(C)C)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.246 | 40.7929 | -0.5236 | 3 | 2 | 24 | 72.19 | |
O=C1NC2=CSC=C2N=N1 | O=c1nnc2cscc2[nH]1 | false | CC1CCC2CCCC2C1 | O=c1nnc2cscc2[nH]1 | 153.166 | 38.0357 | 0.3796 | 4 | 1 | 13 | 58.64 |
C1C2OC2CC2=C1SN=C2 | c1nsc2c1CC1OC1C2 | false | C1CC2CC3CC3CC2C1 | c1nsc2c1CC1OC1C2 | 153.206 | 38.183 | 1.0091 | 3 | 0 | 17 | 25.42 |
CC1=C(Cl)C(CCN)=NO1 | Cc1onc(CCN)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 160.604 | 39.0084 | 1.13762 | 3 | 1 | 19 | 52.05 |
CN1C=C(Cl)C2=C1CC=C2 | Cn1cc(Cl)c2c1CC=C2 | false | CC1CC(C)C2CCCC12 | C1=Cc2cc[nH]c2C1 | 153.612 | 43.161 | 2.2478 | 1 | 0 | 18 | 4.93 |
CC(NC=N)C1=NSC=C1 | CC(NC=N)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 42.4484 | 1.40077 | 3 | 2 | 19 | 48.77 |
COC=CN(C)C(=S)NN | COC=CN(C)C(=S)NN | true | CCCCC(C)C(C)CC | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 | |
NC1C2(CO2)CNS1(=O)=O | NC1C2(CNS1(=O)=O)CO2 | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CN1)CO2 | 164.186 | 33.5809 | -2.0268 | 4 | 2 | 18 | 84.72 |
O=S1(=O)CC=CC(C1)C#N | N#CC1C=CCS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCC1 | 157.194 | 36.8968 | 0.11078 | 3 | 0 | 17 | 57.93 |
O=C1SN(CC2CC2)C=N1 | O=c1ncn(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1ncn(CC2CC2)s1 | 156.21 | 39.098 | 0.7148 | 4 | 0 | 18 | 34.89 |
C=C1CC2=C(C1)SC(=O)S2 | C=C1Cc2sc(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2sc(=O)sc2C1 | 170.258 | 45.014 | 1.8246 | 3 | 0 | 16 | 17.07 |
CC(C#N)C1=NSC(O)=C1 | CC(C#N)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.194 | 37.8068 | 1.47578 | 4 | 1 | 16 | 56.91 |
NC1=C(Cl)C(C=C)=C(N)O1 | C=Cc1c(N)oc(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 158.588 | 42.6338 | 1.7404 | 3 | 2 | 17 | 65.18 |
C#CC1=CSC(=N1)N1CC1 | C#Cc1csc(N2CC2)n1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 150.206 | 42.262 | 0.9444 | 3 | 0 | 16 | 15.9 |
CC1NCCC2=C1C=NS2 | CC1NCCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CNCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
NCC1=CS(=O)(=O)OCC1 | NCC1=CS(=O)(=O)OCC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CCOC(=C)S(=O)(=O)C=O | C=C(OCC)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 164.182 | 36.4363 | 0.0991 | 4 | 0 | 18 | 60.44 | |
CNNS(=O)(=O)CCC#N | CNNS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 163.202 | 36.2122 | -1.04612 | 4 | 2 | 19 | 81.99 | |
CC1CN(C1=O)S(C)(=O)=O | CC1CN(S(C)(=O)=O)C1=O | false | CC1CC(C(C)(C)C)C1C | O=C1CCN1 | 163.198 | 35.7208 | -0.5757 | 3 | 0 | 19 | 54.45 |
CN(OCC#C)C(=S)NN | C#CCON(C)C(=S)NN | false | CCCCC(C)C(C)CC | 159.214 | 42.4691 | -0.7688 | 3 | 2 | 19 | 50.52 | |
CC1=C2OC=C(Cl)C2=NN1 | Cc1[nH]nc2c(Cl)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2n[nH]cc2o1 | 156.572 | 38.1067 | 2.11772 | 2 | 1 | 15 | 41.82 |
C#CC1=CSC2=C1CCC2 | C#Cc1csc2c1CCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCC2 | 148.23 | 44.279 | 2.2181 | 1 | 0 | 18 | 0 |
NC(=S)N1CC=CC1C#N | N#CC1C=CCN1C(N)=S | false | CCC1CCCC1C(C)C | C1=CCNC1 | 153.21 | 42.0324 | -0.00602 | 2 | 1 | 17 | 53.05 |
CC=C1C=CC2=NSC=C12 | CC=C1C=Cc2nscc21 | false | CCC1CCC2CCCC12 | C=C1C=Cc2nscc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CN(C)CS(=O)(=O)N(C)N | CN(C)CS(=O)(=O)N(C)N | true | CC(C)CC(C)(C)C(C)C | 167.234 | 39.4242 | -1.3592 | 4 | 1 | 23 | 66.64 | |
CN(N)C(=S)NOCC#C | C#CCONC(=S)N(C)N | false | CCCCCC(C)C(C)C | 159.214 | 42.4691 | -0.7688 | 3 | 2 | 19 | 50.52 | |
CC1=CC(N)=C(OC=O)S1 | Cc1cc(N)c(OC=O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.194 | 40.1604 | 1.17392 | 4 | 1 | 17 | 52.32 |
CC1=NC(O)=C(S1)N1CC1 | Cc1nc(O)c(N2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1ncc(N2CC2)s1 | 156.21 | 40.7288 | 0.97712 | 4 | 1 | 18 | 36.13 |
NC1CC(C1)C1=CC=NS1 | NC1CC(c2ccns2)C1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCC2)sn1 | 154.238 | 42.0644 | 1.3478 | 3 | 1 | 20 | 38.91 |
O=S1(=O)CCNC2CCC12 | O=S1(=O)CCNC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCNC2CCC21 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
O=CC1=CS(=O)(=O)C2CC12 | O=CC1=CS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)C=CC2CC21 | 158.178 | 34.9618 | -0.1139 | 3 | 0 | 16 | 51.21 |
N=C1NC(CCC=O)=CS1 | N=c1[nH]c(CCC=O)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 38.9094 | 0.68717 | 3 | 2 | 18 | 56.71 |
CN=CN1CC2=CSC=C12 | CN=CN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 152.222 | 44.918 | 1.7262 | 2 | 0 | 18 | 15.6 |
O=S1(=O)CC=NN2CC2C1 | O=S1(=O)CC=NN2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC=NN2CC2C1 | 160.198 | 37.6398 | -0.9152 | 4 | 0 | 18 | 49.51 |
C=CS(=O)(=O)CC1CCC1 | C=CS(=O)(=O)CC1CCC1 | true | CCC(C)(C)CC1CCC1 | C1CCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
ON1C=C(Cl)C(Cl)=C1C#C | C#Cc1c(Cl)c(Cl)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 176.002 | 39.5715 | 2.0135 | 2 | 1 | 13 | 25.16 |
ClC1=COC=C1C(=C)C=O | C=C(C=O)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 156.568 | 38.816 | 2.1451 | 2 | 0 | 15 | 30.21 |
OCCC1=CN=C(CO)S1 | OCCc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 159.21 | 38.8266 | 0.1702 | 4 | 2 | 19 | 53.35 |
OC1=CC(Cl)=CC=CC1=N | N=c1cccc(Cl)cc1O | false | CC1CCCC(C)C(C)C1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
CC1(C)CS(=O)(=O)C=CN1 | CC1(C)CS(=O)(=O)C=CN1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
COC1=CSC(C=C)=C1N | C=Cc1scc(OC)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 155.222 | 45.3744 | 1.9819 | 3 | 1 | 19 | 35.25 |
ClC1=CNC2=C1OC=C2Cl | Clc1coc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2occc2[nH]1 | 176.002 | 40.5847 | 3.0677 | 1 | 1 | 13 | 28.93 |
CC1C2C(CS1(=O)=O)N2C | CC1C2C(CS1(=O)=O)N2C | true | CC1C2CC(C)(C)C(C)C12 | O=S1(=O)CC2NC2C1 | 161.226 | 38.5878 | -0.5141 | 3 | 0 | 21 | 37.15 |
O=C1SNC(NC2CC2)=N1 | O=c1nc(NC2CC2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | O=c1nc(NC2CC2)[nH]s1 | 157.198 | 39.3794 | 0.4057 | 4 | 2 | 17 | 57.78 |
O=CC1C2N1N=CS2(=O)=O | O=CC1C2N1N=CS2(=O)=O | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)C=NN2CC21 | 160.154 | 32.8908 | -1.4327 | 5 | 0 | 14 | 66.58 |
NC(=S)N1C=CN=C1C#N | N#Cc1nccn1C(N)=S | false | CCC1CCCC1C(C)C | c1c[nH]cn1 | 152.182 | 39.1254 | -0.15352 | 4 | 1 | 14 | 67.63 |
CNN(C=CC)S(C)(=O)=O | CC=CN(NC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 40.5565 | -0.084 | 3 | 1 | 22 | 49.41 | |
CC1=NC(=NO)N(S1)C=C | C=Cn1sc(C)nc1=NO | false | CCC1CC(C)CC1CC | N=c1ncs[nH]1 | 157.198 | 38.5775 | 0.64342 | 5 | 1 | 17 | 50.41 |
C1CC(=CO1)C1=CN=NS1 | C1=C(c2cnns2)CCO1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2cnns2)CCO1 | 154.194 | 38.455 | 1.2993 | 4 | 0 | 16 | 35.01 |
COC1CC1(C)NC(N)=S | COC1CC1(C)NC(N)=S | true | CCC1CC1(C)CC(C)C | C1CC1 | 160.242 | 43.7401 | -0.003 | 2 | 2 | 22 | 47.28 |
CC1(C)COS(=O)(=O)C1N | CC1(C)COS(=O)(=O)C1N | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCCO1 | 165.214 | 36.6282 | -0.3426 | 4 | 1 | 21 | 69.39 |
OC1=CC(Cl)=CC2=C1CC2 | Oc1cc(Cl)cc2c1CC2 | false | CC1CC(C)C2CCC2C1 | c1ccc2c(c1)CC2 | 154.596 | 40.5248 | 2.1442 | 1 | 1 | 17 | 20.23 |
C=C1CNS(=O)(=O)CCO1 | C=C1CNS(=O)(=O)CCO1 | true | CC1CCCC(C)(C)CC1 | C=C1CNS(=O)(=O)CCO1 | 163.198 | 36.8815 | -0.5503 | 3 | 1 | 19 | 55.4 |
C=C(C#C)N1SC(=O)N=N1 | C#CC(=C)n1nnc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1nn[nH]s1 | 153.166 | 38.332 | -0.1963 | 5 | 0 | 13 | 47.78 |
CS(=O)(=O)C1OC1C(N)=N | CS(=O)(=O)C1OC1C(=N)N | false | CC(C)C1CC1C(C)(C)C | C1CO1 | 164.186 | 35.4189 | -1.30813 | 4 | 2 | 18 | 96.54 |
CCC1CONC(=S)N1C | CCC1CONC(=S)N1C | true | CCC1CCCC(C)C1C | S=C1NCCON1 | 160.242 | 43.5277 | 0.5165 | 2 | 1 | 22 | 24.5 |
CC1CC2N1C=NS2(=O)=O | CC1CC2N1C=NS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)N=CN2CCC21 | 160.198 | 37.1178 | -0.2216 | 3 | 0 | 18 | 49.74 |
CC1=C(OC=C)SC(=O)N1 | C=COc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.194 | 40.5017 | 1.26712 | 3 | 1 | 17 | 42.09 |
NCCN(C1CC1)C(N)=S | NCCN(C(N)=S)C1CC1 | false | CCCC(C(C)C)C1CC1 | C1CC1 | 159.258 | 45.5678 | -0.3469 | 2 | 2 | 23 | 55.28 |
C#CC1=NC2=C(S1)C=CO2 | C#Cc1nc2occc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2o1 | 149.174 | 39.821 | 1.8706 | 3 | 0 | 13 | 26.03 |
CCC1=CC2CN2S1(=O)=O | CCC1=CC2CN2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 159.21 | 37.7878 | 0.3079 | 2 | 0 | 19 | 37.15 |
CC12OS(=O)(=O)C1NN=C2 | CC12C=NNC1S(=O)(=O)O2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)OC2C=NNC21 | 162.17 | 33.8255 | -0.9798 | 5 | 1 | 16 | 67.76 |
CC1C(N)C1C1=CSC=N1 | CC1C(N)C1c1cscn1 | false | CC1C(C)C1C1CCCC1 | c1nc(C2CC2)cs1 | 154.238 | 41.9944 | 1.2037 | 3 | 1 | 20 | 38.91 |
O=S1(=O)CCCNC11CC1 | O=S1(=O)CCCNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CCCNC12CC2 | 161.226 | 38.3715 | -0.1154 | 3 | 1 | 21 | 46.17 |
NC1=CSC2=C1NC(=O)N2 | Nc1csc2[nH]c(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2ccsc2[nH]1 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
NC(C=C)C=CS(N)(=O)=O | C=CC(N)C=CS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 40.4196 | -0.6981 | 3 | 2 | 20 | 86.18 | |
CC1CCCNS(=O)(=O)O1 | CC1CCCNS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)NCCCCO1 | 165.214 | 36.7035 | 0.0197 | 3 | 1 | 21 | 55.4 |
CC1(CC1)C(O)S(C)(=O)=O | CC1(C(O)S(C)(=O)=O)CC1 | false | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
ClC1=CNC(C=C)=C1C#N | C=Cc1[nH]cc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 152.584 | 40.6087 | 2.18278 | 1 | 1 | 15 | 39.58 |
CCC=C(CO)S(N)(=O)=O | CCC=C(CO)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.214 | 38.567 | -0.4389 | 3 | 2 | 21 | 80.39 | |
NC1=C(Cl)C=CN=C1C=C | C=Cc1nccc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
CNCCC(=C)S(N)(=O)=O | C=C(CCNC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
CC=CC1CN1S(N)(=O)=O | CC=CC1CN1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 162.214 | 38.4152 | -0.5498 | 2 | 1 | 20 | 63.17 |
CCC12CCC(N1)S2(=O)=O | CCC12CCC(N1)S2(=O)=O | true | CCC12CCC(C1)C2(C)C | O=S1(=O)C2CCC1N2 | 161.226 | 38.0995 | 0.2306 | 3 | 1 | 21 | 46.17 |
N=CN1C(=O)C2CN2C1=S | N=CN1C(=O)C2CN2C1=S | true | CCC1C(C)C2CC2C1C | O=C1NC(=S)N2CC12 | 155.182 | 38.7217 | -0.59523 | 3 | 1 | 15 | 47.17 |
N#CC1=CC2=C(CCC2)S1 | N#Cc1cc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CCC2 | 149.218 | 41.059 | 2.10848 | 2 | 0 | 17 | 23.79 |
CNS(=O)(=O)N1CC1CN | CNS(=O)(=O)N1CC1CN | true | CCC1CC1C(C)(C)CC | C1CN1 | 165.218 | 37.5279 | -1.9065 | 3 | 2 | 21 | 75.2 |
CNC(=O)S(=O)(=O)C(C)C | CNC(=O)S(=O)(=O)C(C)C | true | CCC(C)C(C)(C)C(C)C | 165.214 | 38.5115 | 0.149 | 3 | 1 | 21 | 63.24 | |
CC(C)(O)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C)(C)O | false | CCCC(C)(C)C(C)(C)C | 165.214 | 38.5503 | -0.2223 | 3 | 2 | 21 | 66.4 | |
CCC1(C)CN1C(=S)NO | CCC1(C)CN1C(=S)NO | true | CCC(C)C1CC1(C)CC | C1CN1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.27 |
CC1=CC(O)=C(CCO)S1 | Cc1cc(O)c(CCO)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.222 | 41.5106 | 1.29692 | 3 | 2 | 20 | 40.46 |
CNN1CC(O)CS1(=O)=O | CNN1CC(O)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.5593 | -1.8729 | 4 | 2 | 20 | 69.64 |
CC1C2C3CC3S(=O)(=O)N12 | CC1C2C3CC3S(=O)(=O)N12 | true | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)C2CC2C2CN21 | 159.21 | 35.9038 | -0.209 | 2 | 0 | 19 | 37.15 |
O=CCC1C=COS1(=O)=O | O=CCC1C=COS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CO1 | 162.166 | 33.6138 | -0.1823 | 4 | 0 | 16 | 60.44 |
CC(CO)NC(=S)NC=C | C=CNC(=S)NC(C)CO | false | CCCC(C)CC(C)CC | 160.242 | 45.6142 | -0.0252 | 2 | 3 | 22 | 44.29 | |
CC(=N)NC1=C(C)SN=C1 | CC(=N)Nc1cnsc1C | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.226 | 43.8744 | 1.86059 | 3 | 2 | 19 | 48.77 |
CN(O)C(=S)N1CC1C#C | C#CC1CN1C(=S)N(C)O | false | CCC1CC1C(C)C(C)C | C1CN1 | 156.21 | 41.4745 | -0.0903 | 2 | 1 | 18 | 26.48 |
CCCC1=CNS(=O)(=O)C1 | CCCC1=CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 161.226 | 39.9135 | 0.6034 | 2 | 1 | 21 | 46.17 |
CC(=NN)N1C=CC(Cl)=C1 | CC(=NN)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 42.1364 | 1.2817 | 3 | 1 | 18 | 43.31 |
O=C1NC(C=CC#N)=CS1 | N#CC=Cc1csc(=O)[nH]1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
CCCC1=C(C)C(C)=CS1 | CCCc1scc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.278 | 47.788 | 3.31744 | 1 | 0 | 24 | 0 |
CNC1=C(SC=N1)N(C)C | CNc1ncsc1N(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 157.242 | 45.9877 | 1.2508 | 4 | 1 | 21 | 28.16 |
CCC1=C(CN)SC(=O)S1 | CCc1sc(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1sccs1 | 175.278 | 45.7354 | 1.1909 | 4 | 1 | 19 | 43.09 |
N#CC#CCC1=CC=NS1 | N#CC#CCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 148.19 | 39.207 | 1.21258 | 3 | 0 | 14 | 36.68 |
CCC1=CSN=C1C(N)=O | CCc1csnc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 156.21 | 40.0099 | 0.8044 | 3 | 1 | 18 | 55.98 |
CCC1=C2CC(O)C2=CS1 | CCc1scc2c1CC2O | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 154.234 | 42.3608 | 1.9 | 2 | 1 | 20 | 20.23 |
NC(=S)N1C=CCC1C#N | N#CC1CC=CN1C(N)=S | false | CCC1CCCC1C(C)C | C1=CNCC1 | 153.21 | 41.7824 | 0.34158 | 2 | 1 | 17 | 53.05 |
NC1=CSC(=C1)C(=N)NO | N=C(NO)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 40.4823 | 0.63447 | 4 | 4 | 17 | 82.13 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.