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(C#N)S(=O)(=O)N1CC1 | CC(C#N)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 60.94 |
O=S1(=O)CC(C1)OCC#N | N#CCOC1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 161.182 | 34.0068 | -0.67642 | 4 | 0 | 17 | 67.16 |
CC1=C(Cl)C2=NCCN2O1 | CC1=C(Cl)C2=NCCN2O1 | true | CC1CC2CCCC2C1C | C1=CC2=NCCN2O1 | 158.588 | 38.646 | 1.116 | 3 | 0 | 17 | 24.83 |
CN1CC=CS(=O)(=O)C=C1 | CN1C=CS(=O)(=O)C=CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCNC=C1 | 159.21 | 39.8298 | 0.3315 | 3 | 0 | 19 | 37.38 |
CC(=CC#N)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)=CC#N | false | CCCC(C)C(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CCN(CC)C(=S)N(C)O | CCN(CC)C(=S)N(C)O | true | CCC(CC)C(C)C(C)C | 162.258 | 45.0685 | 0.9341 | 2 | 1 | 24 | 26.71 | |
CC(C)(CO)CS(C)(=O)=O | CC(C)(CO)CS(C)(=O)=O | true | CCC(C)(C)CC(C)(C)C | 166.242 | 40.5776 | 0.0495 | 3 | 1 | 24 | 54.37 | |
CC1=C(CCC=O)N=NS1 | Cc1snnc1CCC=O | false | CCCCC1CCCC1C | c1csnn1 | 156.21 | 39.031 | 0.97802 | 4 | 0 | 18 | 42.85 |
COC1=CN(N)C(C)=C1Cl | COc1cn(N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 40.8814 | 1.17232 | 3 | 1 | 19 | 40.18 |
CC1=C(SN=C1C=O)C=C | C=Cc1snc(C=O)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 153.206 | 42.3295 | 1.90702 | 3 | 0 | 17 | 29.96 |
NC(C#C)C1=C(O)SC=N1 | C#CC(N)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 154.194 | 39.5402 | 0.4817 | 4 | 2 | 16 | 59.14 |
O=C1CNCC2=C1N=NS2 | O=C1CNCc2snnc21 | false | CC1CCCC2CCCC12 | O=C1CNCc2snnc21 | 155.182 | 35.9462 | -0.176 | 5 | 1 | 15 | 54.88 |
CNN1N=C(C)C(Cl)=C1C | CNn1nc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 159.62 | 41.9957 | 1.32664 | 3 | 1 | 20 | 29.85 |
OC1=CN=C(C=O)C=C1Cl | O=Cc1cc(Cl)c(O)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.556 | 36.2993 | 1.2531 | 3 | 1 | 14 | 50.19 |
O=CC=CCS(=O)(=O)C#N | N#CS(=O)(=O)CC=CC=O | false | CCCCCC(C)(C)CC | 159.166 | 34.6038 | -0.36262 | 4 | 0 | 15 | 75 | |
N=CN1CC2CC1S2(=O)=O | N=CN1CC2CC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 160.198 | 36.6025 | -0.57773 | 3 | 1 | 18 | 61.23 |
CC1CN1CC1=CN=CS1 | CC1CN1Cc1cncs1 | false | CC1CC1CC1CCCC1 | c1ncc(CN2CC2)s1 | 154.238 | 41.986 | 1.3472 | 3 | 0 | 20 | 15.9 |
CCCC1CN(C)S1(=O)=O | CCCC1CN(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
OC1CN2C1=C(Cl)C=C2O | Oc1cc(Cl)c2n1CC2O | false | CC1CC(C)C2C(C)CC12 | c1cc2n(c1)CC2 | 159.572 | 36.0666 | 0.8941 | 3 | 2 | 16 | 45.39 |
ClC1=C(C#C)N(C=N)N=C1 | C#Cc1c(Cl)cnn1C=N | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 153.572 | 39.3537 | 0.97297 | 3 | 1 | 14 | 41.67 |
O=CS(=O)(=O)CNC1CC1 | O=CS(=O)(=O)CNC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 163.198 | 36.695 | -0.6991 | 4 | 1 | 19 | 63.24 |
CC=C(CO)C1=NN=NS1 | CC=C(CO)c1nnns1 | false | CCC(CC)C1CCCC1 | c1nnns1 | 157.198 | 38.4408 | 0.3287 | 5 | 1 | 17 | 58.9 |
OC1=C2COC(C=C2)=C1Cl | Oc1c2ccc(c1Cl)OC2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1CO2 | 156.568 | 37.4488 | 1.938 | 2 | 1 | 15 | 29.46 |
CCONC(=S)N(N)CC | CCONC(=S)N(N)CC | true | CCCCC(C)C(C)CC | 163.246 | 43.9271 | 0.008 | 3 | 2 | 23 | 50.52 | |
CC1=C(COS1(=O)=O)C#C | C#CC1=C(C)S(=O)(=O)OC1 | false | CCC1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 158.178 | 36.4048 | 0.2536 | 3 | 0 | 16 | 43.37 |
CC1=CSC=C1OC(N)=N | Cc1cscc1OC(=N)N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 41.5981 | 1.32879 | 3 | 2 | 18 | 59.1 |
CCCS(=O)(=O)OCC#N | CCCS(=O)(=O)OCC#N | true | CCCCC(C)(C)CCC | 163.198 | 35.6428 | 0.26638 | 4 | 0 | 19 | 67.16 | |
CC1=C(SC(N)=C1O)C=C | C=Cc1sc(N)c(O)c1C | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 155.222 | 45.2242 | 1.98732 | 3 | 2 | 19 | 46.25 |
CCC(N)C1COS1(=O)=O | CCC(N)C1COS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
CNC1=C(CN)C=C(C)S1 | CNc1sc(C)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.254 | 46.4941 | 1.55692 | 3 | 2 | 22 | 38.05 |
NS(=O)(=O)C1(CCC1)C=C | C=CC1(S(N)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 161.226 | 39.8862 | 0.3836 | 2 | 1 | 21 | 60.16 |
OC=C1COC2=C1C=NS2 | OC=C1COc2sncc21 | false | CCC1CCC2CCCC12 | C=C1COc2sncc21 | 155.178 | 38.2148 | 1.4344 | 4 | 1 | 15 | 42.35 |
CC(C)C1=CC(NO)=NS1 | CC(C)c1cc(NO)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 158.226 | 41.6122 | 2.0676 | 4 | 2 | 20 | 45.15 |
CCNS(=O)(=O)N(O)C=C | C=CN(O)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 | |
O=S1(=O)CNC2=NC=CN12 | O=S1(=O)CNc2nccn21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNc2nccn21 | 159.17 | 35.0345 | -0.556 | 5 | 1 | 15 | 63.99 |
CCC1CC2=C(O1)SC=N2 | CCC1Cc2ncsc2O1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCC2 | 155.222 | 40.525 | 1.8566 | 3 | 0 | 19 | 22.12 |
CCS(=O)(=O)N(N)C1CC1 | CCS(=O)(=O)N(N)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.23 | 38.5092 | -0.3258 | 3 | 1 | 22 | 63.4 |
CN1C(=O)C=C(N)S1(=O)=O | CN1C(=O)C=C(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=C1C=CS(=O)(=O)N1 | 162.17 | 33.9602 | -1.4117 | 4 | 1 | 16 | 80.47 |
CC1=C(Cl)C(OC=O)=CN1 | Cc1[nH]cc(OC=O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 37.2317 | 1.51172 | 2 | 1 | 16 | 42.09 |
NC1=CS(=O)(=O)C=C1CO | NC1=CS(=O)(=O)C=C1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CC=C1 | 161.182 | 36.359 | -0.9089 | 4 | 2 | 17 | 80.39 |
OC1C=CC2NC(=S)NC12 | OC1C=CC2NC(=S)NC12 | true | CC1CC2CCC(C)C2C1 | S=C1NC2C=CCC2N1 | 156.21 | 41.5922 | -0.868 | 2 | 3 | 18 | 44.29 |
CC1=C2CC(=C)CC2=CS1 | C=C1Cc2csc(C)c2C1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2C1 | 150.246 | 45.604 | 2.71132 | 1 | 0 | 20 | 0 |
ClC1=C(OC=NC1=N)C=C | C=Cc1ocnc(=N)c1Cl | false | CCC1CCCC(C)C1C | N=c1ccocn1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
NC1=COC(S1)=NN1CC1 | Nc1coc(=NN2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(=NN2CC2)o1 | 157.198 | 38.1334 | 0.0546 | 5 | 1 | 17 | 54.53 |
CCC(O)C1CNS1(=O)=O | CCC(O)C1CNS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC12CS(=O)(=O)C1NN=C2 | CC12C=NNC1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2C=NNC21 | 160.198 | 37.3095 | -0.6638 | 4 | 1 | 18 | 58.53 |
CCS(=O)(=O)NN=CCO | CCS(=O)(=O)NN=CCO | true | CCCCCC(C)(C)CC | 166.202 | 38.1743 | -1.0962 | 4 | 2 | 20 | 78.76 | |
CC1=NC2=C(S1)C=NOC2 | Cc1nc2c(s1)C=NOC2 | false | CC1CC2CCCCC2C1 | C1=NOCc2ncsc21 | 154.194 | 39.234 | 1.31562 | 4 | 0 | 16 | 34.48 |
CC12CCC(C)(O1)S2(=O)=O | CC12CCC(C)(O1)S2(=O)=O | true | CC12CCC(C)(C1)C2(C)C | O=S1(=O)C2CCC1O2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
NC(=S)N1C2CCNCC12 | NC(=S)N1C2CCNCC21 | false | CC(C)C1C2CCCCC21 | C1CC2NC2CN1 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CC1C(C)C1C1=CN=CS1 | CC1C(C)C1c1cncs1 | false | CC1C(C)C1C1CCCC1 | c1ncc(C2CC2)s1 | 153.25 | 43.183 | 2.5125 | 2 | 0 | 21 | 12.89 |
CC(C=C)C1=C(Cl)C=CS1 | C=CC(C)c1sccc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 172.68 | 47.941 | 3.691 | 1 | 0 | 19 | 0 |
CC1C(CCO)OS1(=O)=O | CC1C(CCO)OS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
ON(C1CC1)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 161.182 | 34.4003 | -0.2395 | 3 | 1 | 17 | 57.61 |
CC(=N)NC(=S)NCC=C | C=CCNC(=S)NC(C)=N | false | CCCCC(C)CC(C)C | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
CC1=CC(O)=C(CC=O)S1 | Cc1cc(O)c(CC=O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 40.4888 | 1.50352 | 3 | 1 | 18 | 37.3 |
CC1CS(=O)(=O)C(O1)C#N | CC1CS(=O)(=O)C(C#N)O1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCOC1 | 161.182 | 33.7348 | -0.33042 | 4 | 0 | 17 | 67.16 |
COC1=CN(O)C(C)=C1Cl | COc1cn(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 37.9155 | 1.69582 | 3 | 1 | 18 | 34.39 |
O=S1(=O)CC2=C(CCC2)C1 | O=S1(=O)CC2=C(CCC2)C1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2=C(CCC2)C1 | 158.222 | 39.5308 | 0.8953 | 2 | 0 | 20 | 34.14 |
CCNC(=S)NC(C)C=C | C=CC(C)NC(=S)NCC | false | CCCC(C)CC(C)CC | 158.27 | 49.0694 | 1.0449 | 1 | 2 | 24 | 24.06 | |
O=CNCCC1=NSN=C1 | O=CNCCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
CC1CC2=C(O)SN=C2N1 | CC1Cc2c(nsc2O)N1 | false | CC1CC2CCC(C)C2C1 | c1snc2c1CCN2 | 156.21 | 40.5675 | 1.2052 | 4 | 2 | 18 | 45.15 |
COC1=NC=NC(C)=C1Cl | COc1ncnc(C)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 158.588 | 38.331 | 1.44702 | 3 | 0 | 17 | 35.01 |
CN(C)C(=S)NC(=C)C=O | C=C(C=O)NC(=S)N(C)C | false | CCC(C)CC(C)C(C)C | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
CC1N(CS1(=O)=O)N=CN | CC1N(N=CN)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CNC1 | 163.202 | 37.7672 | -1.0777 | 4 | 1 | 19 | 75.76 |
CC1=CSC2=C1C1CN2C1 | Cc1csc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(s1)N1CC2C1 | 151.234 | 44.01 | 1.97372 | 2 | 0 | 19 | 3.24 |
NC1=C(NSC1=N)C1CO1 | N=c1s[nH]c(C2CO2)c1N | false | CC1CCC(C2CC2)C1C | N=c1cc(C2CO2)[nH]s1 | 157.198 | 37.6298 | 0.20917 | 4 | 3 | 17 | 78.19 |
CC=C1CC2=CSN=C2C1 | CC=C1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | C=C1Cc2csnc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CC1=CSC2=C1NC=C2Cl | Cc1csc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2sccc2[nH]1 | 171.652 | 45.9227 | 3.19122 | 1 | 1 | 16 | 15.79 |
ClC1=CNC=C(C#N)C1=N | N#Cc1c[nH]cc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cc[nH]cc1 | 153.572 | 36.3724 | 1.01925 | 2 | 2 | 14 | 63.43 |
OC1C2NC=CS(=O)(=O)C12 | O=S1(=O)C=CNC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)C=CNC2CC21 | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 66.4 |
NC1=NSC2=C1C=NOC2 | Nc1nsc2c1C=NOC2 | false | CC1CCC2CCCCC12 | C1=NOCc2sncc21 | 155.182 | 38.9094 | 0.5894 | 5 | 1 | 15 | 60.5 |
ClC1=C(C#N)C(=N)OC=C1 | N#Cc1c(Cl)ccoc1=N | false | CCC1C(C)CCCC1C | N=c1cccco1 | 154.556 | 34.2877 | 1.28415 | 3 | 1 | 13 | 60.78 |
CCNC(=N)OS(C)(=O)=O | CCNC(=N)OS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.202 | 37.3322 | -0.49313 | 4 | 2 | 20 | 79.25 | |
CS(=O)(=O)CC1(CC1)C#C | C#CC1(CS(C)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 158.222 | 40.2108 | 0.4444 | 2 | 0 | 20 | 34.14 |
CC1=NC(=O)C(Cl)=CC=C1 | Cc1cccc(Cl)c(=O)n1 | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CCC(=NN)C1=CSC=N1 | CCC(=NN)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.226 | 43.1294 | 1.2159 | 4 | 1 | 19 | 51.27 |
CC(C)=CS(=O)(=O)NC=N | CC(C)=CS(=O)(=O)NC=N | true | CCCC(C)(C)CC(C)C | 162.214 | 40.2702 | 0.43657 | 3 | 2 | 20 | 70.02 | |
CN1SC=CC1=NCC#N | Cn1sccc1=NCC#N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 153.21 | 39.333 | 0.51088 | 4 | 0 | 17 | 41.08 |
CC1CCC=CCS1(=O)=O | CC1CCC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CCCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
S=C1NC=CCOC=CN1 | S=C1NC=CCOC=CN1 | true | CC1CCCCCCCC1 | S=C1NC=CCOC=CN1 | 156.21 | 43.1014 | 0.4656 | 2 | 2 | 18 | 33.29 |
C=C1NS(=O)(=O)C(=C)C1=O | C=C1NS(=O)(=O)C(=C)C1=O | true | CC1CC(C)(C)C(C)C1C | C=C1NS(=O)(=O)C(=C)C1=O | 159.166 | 35.3425 | -0.4841 | 3 | 1 | 15 | 63.24 |
C=CNS(=O)(=O)COC=C | C=CNS(=O)(=O)COC=C | true | CCCCC(C)(C)CCC | 163.198 | 38.4015 | 0.1669 | 3 | 1 | 19 | 55.4 | |
CC1=C(NCC#N)N=NS1 | Cc1snnc1NCC#N | false | CCCCC1CCCC1C | c1csnn1 | 154.198 | 38.7487 | 0.782 | 5 | 1 | 16 | 61.6 |
C=C1C=CS(=O)(=O)C1C#C | C#CC1C(=C)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1 | 154.19 | 39.8208 | 0.4865 | 2 | 0 | 16 | 34.14 |
O=S1(=O)C2CC3COC2C13 | O=S1(=O)C2CC3COC2C31 | false | CC1(C)C2CC3CCC2C31 | O=S1(=O)C2CC3COC2C31 | 160.194 | 34.3428 | -0.4293 | 3 | 0 | 18 | 43.37 |
COC1=C(NC=N)N=CS1 | COc1scnc1NC=N | false | CCCC1CCCC1CC | c1cscn1 | 157.198 | 41.0724 | 1.17067 | 4 | 2 | 17 | 58 |
C=CC1CNC2=C1C=CS2 | C=CC1CNc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)NCC2 | 151.234 | 45.7467 | 2.4432 | 2 | 1 | 19 | 12.03 |
CCC1=C(Cl)C=C(O)N1N | CCc1c(Cl)cc(O)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.6352 | 1.1233 | 3 | 2 | 19 | 51.18 |
CCOC1=C2OCC2=CS1 | CCOc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 156.206 | 39.82 | 2.0392 | 3 | 0 | 18 | 18.46 |
O=S1(=O)C2CC1C(=C2)C#C | C#CC1=CC2CC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1C2 | 154.19 | 38.0288 | 0.1153 | 2 | 0 | 16 | 34.14 |
CC(C)NS(=O)(=O)N(C)N | CC(C)NS(=O)(=O)N(C)N | true | CC(C)CC(C)(C)C(C)C | 167.234 | 39.1419 | -0.9653 | 3 | 2 | 23 | 75.43 | |
CC(=C)C(=O)C1=NSC=N1 | C=C(C)C(=O)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 154.194 | 39.0535 | 1.2969 | 4 | 0 | 16 | 42.85 |
[O-][N+](=O)C1=NC=CC=C1Cl | O=[N+]([O-])c1ncccc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 158.544 | 35.9014 | 1.6432 | 3 | 0 | 13 | 56.03 |
CC1CNCS(=O)(=O)NC1 | CC1CNCS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CNCCCN1 | 164.23 | 38.9562 | -0.8974 | 3 | 2 | 22 | 58.2 |
CC#CC1=C(N)C(O)=CS1 | CC#Cc1scc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.206 | 42.9482 | 1.4073 | 3 | 2 | 17 | 46.25 |
CN1C(C)=CC2CN2C1=S | CC1=CC2CN2C(=S)N1C | false | CC1CC2CC2C(C)C1C | S=C1NC=CC2CN12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.25 |
CCCC1=NS(=O)(=O)N=C1 | CCCC1=NS(=O)(=O)N=C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)N=CC=N1 | 160.198 | 39.7548 | 0.5567 | 2 | 0 | 18 | 58.86 |
CC1=NC2=C(O1)C(C)=NS2 | Cc1nc2snc(C)c2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2sncc2o1 | 154.194 | 39.155 | 1.90114 | 4 | 0 | 16 | 38.92 |
CON(CC#C)S(N)(=O)=O | C#CCN(OC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 35.6552 | -1.3135 | 3 | 1 | 18 | 72.63 |
Subsets and Splits
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