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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C1CNCC=CC(=O)C1 | NS(=O)(=O)C1CNCC=CC(=O)C1 | true | CC1CCCCCC(C(C)(C)C)C1 | O=C1C=CCNCCC1 | 204.251 | 48.5289 | -1.2379 | 4 | 2 | 25 | 89.26 |
C=NOCC1=CCNC(=S)NOC1 | C=NOCC1=CCNC(=S)NOC1 | true | CCCCC1CCCC(C)CCC1 | S=C1NCC=CCON1 | 201.251 | 53.2724 | -0.0457 | 4 | 2 | 24 | 54.88 |
CS(=O)(=O)C1C=C2CC(=C)NC2=N1 | C=C1CC2=CC(S(C)(=O)=O)N=C2N1 | false | CC1CC2CC(C(C)(C)C)CC2C1 | C=C1CC2=CCN=C2N1 | 198.247 | 51.0425 | 0.2026 | 4 | 1 | 23 | 58.53 |
COC1CC1C#CC1=C(C)SC=C1 | COC1CC1C#Cc1ccsc1C | false | CCC1CC1CCC1CCCC1C | C(#CC1CC1)c1ccsc1 | 192.283 | 54.838 | 2.44292 | 2 | 0 | 25 | 9.23 |
C1CC1NN1C=NCC2=C1SN=C2 | C1=NCc2cnsc2N1NC1CC1 | false | C1CC2CCCC2C(CC2CC2)C1 | C1=NCc2cnsc2N1NC1CC1 | 194.263 | 52.9467 | 1.1584 | 5 | 1 | 23 | 40.52 |
O=C1SN2N=CCC2=C1NCC#C | C#CCNc1c2n(sc1=O)N=CC2 | false | CCCCC1C(C)CC2CCCC21 | O=c1cc2n(s1)N=CC2 | 193.231 | 53.4957 | 0.3449 | 5 | 1 | 20 | 46.39 |
NC=C(CCCCCO)S(O)(=O)=O | NC=C(CCCCCO)S(=O)(=O)O | false | CCCCCCC(CC)C(C)(C)C | 209.267 | 49.3728 | 0.227 | 4 | 3 | 28 | 100.62 | |
OC1=CSC2=C1NC1C3CC3OC21 | Oc1csc2c1NC1C2OC2CC21 | false | CC1CCC2C1CC1C3CC3CC21 | c1cc2c(s1)C1OC3CC3C1N2 | 195.243 | 49.1155 | 1.7076 | 4 | 2 | 22 | 41.49 |
CCC(CC1=NSC=C1N)N(C)C | CCC(Cc1nscc1N)N(C)C | false | CCC(CC1CCCC1C)C(C)C | c1cnsc1 | 199.323 | 57.9964 | 1.608 | 4 | 1 | 30 | 42.15 |
CCC1C2C(O)CC2(O)CS1(=O)=O | CCC1C2C(O)CC2(O)CS1(=O)=O | true | CCC1C2C(C)CC2(C)CC1(C)C | O=S1(=O)CC2CCC2C1 | 206.263 | 46.9294 | -0.6947 | 4 | 2 | 27 | 74.6 |
NCC1=CCN(CCC1)S(N)(=O)=O | NCC1=CCN(S(N)(=O)=O)CCC1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=CCNCCC1 | 205.283 | 51.0516 | -0.8292 | 3 | 2 | 28 | 89.42 |
C=C1C2NC3CC1S(=O)(=O)C(=O)C23 | C=C1C2NC3CC1S(=O)(=O)C(=O)C32 | false | CC1C2CC3CC1C(C)(C)C(C)C32 | C=C1C2NC3CC1S(=O)(=O)C(=O)C32 | 199.231 | 45.6735 | -0.7735 | 4 | 1 | 22 | 63.24 |
NCC(=C)OC1CNC2=C1SC=N2 | C=C(CN)OC1CNc2ncsc21 | false | CCC(C)CC1CCC2CCCC21 | c1nc2c(s1)CCN2 | 197.263 | 52.6241 | 1.0987 | 5 | 2 | 24 | 60.17 |
CC=C1NC(C)=NCC2=NSN=C12 | CC=C1NC(C)=NCc2nsnc21 | false | CCC1CC(C)CCC2CCCC21 | C=C1NC=NCc2nsnc21 | 194.263 | 53.5087 | 1.4205 | 5 | 1 | 23 | 50.17 |
CC1=CC=NN2C(=S)NCC12CN | CC1=CC=NN2C(=S)NCC12CN | true | CCC12CCC(C)C1CCCC2C | S=C1NCC2C=CC=NN12 | 196.279 | 56.4741 | -0.1803 | 3 | 2 | 25 | 53.65 |
NC1=NSC(CC(=C)OCCO)=C1 | C=C(Cc1cc(N)ns1)OCCO | false | CCCCC(C)CC1CCC(C)C1 | c1cnsc1 | 200.263 | 52.4082 | 0.7904 | 5 | 2 | 25 | 68.37 |
NCCCC(=C)N1SC(N)=CC1=O | C=C(CCCN)n1sc(N)cc1=O | false | CCCCC(C)C1CC(C)CC1C | O=c1ccs[nH]1 | 199.279 | 56.6098 | 0.7016 | 5 | 2 | 26 | 74.04 |
CC1=CC(N)(C(=C)C1)C1=CN=CS1 | C=C1CC(C)=CC1(N)c1cncs1 | false | CC1CC(C)C(C)(C2CCCC2)C1 | C=C1CC=CC1c1cncs1 | 192.287 | 55.4934 | 2.2033 | 3 | 1 | 25 | 38.91 |
CC(O)C1C2=C(C)SN=C2C1(C)N | Cc1snc2c1C(C(C)O)C2(C)N | false | CC(C)C1C2C(C)CCC2C1(C)C | c1snc2c1CC2 | 198.291 | 52.8122 | 1.10342 | 4 | 2 | 27 | 59.14 |
CNC1=C(OCC1=CC)S(O)(=O)=O | CC=C1COC(S(=O)(=O)O)=C1NC | false | CCC1CCC(C(C)(C)C)C1CC | C=C1C=COC1 | 205.235 | 47.3433 | 0.2392 | 4 | 2 | 24 | 75.63 |
CC1=C(C#CC2CCO2)C(Cl)=CN1 | Cc1[nH]cc(Cl)c1C#CC1CCO1 | false | CC1CCC(C)C1CCC1CCC1 | C(#CC1CCO1)c1cc[nH]c1 | 195.649 | 51.7747 | 2.11692 | 1 | 1 | 23 | 25.02 |
CC12CC=C3C4NC1C4S(=O)(=O)C23 | CC12CC=C3C4NC1C4S(=O)(=O)C32 | false | CC1(C)C2C3CC2C2(C)CCC3C12 | O=S1(=O)C2C3=CCC2C2NC3C21 | 197.259 | 48.0145 | -0.1576 | 3 | 1 | 24 | 46.17 |
CCC=NOC1C(N)CNS1(=O)=O | CCC=NOC1C(N)CNS1(=O)=O | true | CCCCCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 207.255 | 48.5539 | -1.0148 | 5 | 2 | 26 | 93.78 |
NNC(=S)NC(CNC=O)=CC=C | C=CC=C(CNC=O)NC(=S)NN | false | CCCCC(CCC)CC(C)CC | 200.267 | 55.4035 | -0.8599 | 3 | 4 | 25 | 79.18 | |
CC(=C)C1(CNN=C1)S(=O)(=O)NO | C=C(C)C1(S(=O)(=O)NO)C=NNC1 | false | CCC(C)(C)C1(C(C)C)CCCC1 | C1=NNCC1 | 205.239 | 47.8817 | -0.8011 | 5 | 3 | 24 | 90.79 |
CC1=NSC2=C1C(=CC#C)C(=N)N2 | C#CC=C1C(=N)Nc2snc(C)c21 | false | CCCC1C(C)CC2CCC(C)C21 | C=C1C(=N)Nc2sncc21 | 189.243 | 55.0104 | 1.87089 | 3 | 2 | 20 | 48.77 |
CN=C1CC2NC(=S)NC(C)=C2N1 | CN=C1CC2NC(=S)NC(C)=C2N1 | true | CCC1CC2CC(C)CC(C)C2C1 | N=C1CC2NC(=S)NC=C2N1 | 196.279 | 56.4691 | 0.0858 | 2 | 3 | 25 | 48.45 |
CC1=CC(C2CC2)=C(S1)C(N)CO | Cc1cc(C2CC2)c(C(N)CO)s1 | false | CCC(C)C1CC(C)CC1C1CC1 | c1cc(C2CC2)cs1 | 197.303 | 55.0452 | 1.92602 | 3 | 2 | 28 | 46.25 |
CC1=CCC(CO1)OC1=CC=CS1 | CC1=CCC(Oc2cccs2)CO1 | false | CC1CCC(CC2CCCC2)CC1 | C1=COCC(Oc2cccs2)C1 | 196.271 | 53.061 | 2.8196 | 3 | 0 | 25 | 18.46 |
CC12NS(=O)(=O)C1C1OC1C2=NN | CC12NS(=O)(=O)C1C1OC1C2=NN | true | CCC1C2CC2C2C(C)(C)CC12C | N=C1C2NS(=O)(=O)C2C2OC12 | 203.223 | 44.5319 | -1.8576 | 5 | 2 | 22 | 97.08 |
CC1=CON2C=C(CC=O)C(Cl)=C12 | Cc1con2cc(CC=O)c(Cl)c12 | false | CCCC1CC2CCC(C)C2C1C | c1cc2ccon2c1 | 197.621 | 49.178 | 2.23552 | 3 | 0 | 21 | 34.62 |
CC1C(C=NO)N=C(C)NS1(=O)=O | CC1=NC(C=NO)C(C)S(=O)(=O)N1 | false | CCCC1CC(C)CC(C)(C)C1C | O=S1(=O)CCN=CN1 | 205.239 | 48.693 | -0.4451 | 5 | 2 | 24 | 91.12 |
CN(C)C(=S)N(O)C1COC(C)=C1 | CC1=CC(N(O)C(=S)N(C)C)CO1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | C1=COCC1 | 202.279 | 53.4075 | 0.8267 | 3 | 1 | 27 | 35.94 |
O=C1CC=CC#CCNNC(=S)N1 | O=C1CC=CC#CCNNC(=S)N1 | true | CC1CCCCCCCCC(C)C1 | O=C1CC=CC#CCNNC(=S)N1 | 195.247 | 53.4121 | -0.555 | 3 | 3 | 22 | 53.16 |
NS(=O)(=O)C1C=C2CCOC2C1=O | NS(=O)(=O)C1C=C2CCOC2C1=O | true | CC1C2CCCC2CC1C(C)(C)C | O=C1CC=C2CCOC12 | 203.219 | 44.3422 | -1.0585 | 4 | 1 | 22 | 86.46 |
CN1C=COC(=O)C(N)CNC1=S | CN1C=COC(=O)C(N)CNC1=S | true | CC1CCCC(C)C(C)CCC1C | O=C1CCNC(=S)NC=CO1 | 201.251 | 51.5711 | -0.852 | 4 | 2 | 24 | 67.59 |
N=C(C#N)N1SN=C(C2CC2)C1=O | N#CC(=N)n1snc(C2CC2)c1=O | false | CCC(C)C1CCC(C2CC2)C1C | O=c1[nH]snc1C1CC1 | 194.219 | 47.0867 | 0.53115 | 6 | 1 | 19 | 82.53 |
CC12C3CC=C1C1=NSC=C1C2N3 | CC12C3=CCC1NC2c1csnc13 | false | CC12C3CCC1C1CCCC1C2C3 | C1=C2c3nscc3C3NC(C1)C23 | 190.271 | 52.4797 | 1.963 | 3 | 1 | 23 | 24.92 |
NC(=CS(=O)(=O)C#C)C(=NO)C#C | C#CC(=NO)C(N)=CS(=O)(=O)C#C | false | CCC(CC)C(C)CC(C)(C)CC | 198.203 | 48.0777 | -0.7446 | 5 | 2 | 19 | 92.75 | |
CON=C1C2CN2CC2=C1C=CS2 | CON=C1c2ccsc2CN2CC12 | false | CCCC1C2CCCC2CC2CC21 | N=C1c2ccsc2CN2CC12 | 194.259 | 52.063 | 1.2964 | 4 | 0 | 23 | 24.6 |
CC12NN=CC(CC1=C)OS2(=O)=O | C=C1CC2C=NNC1(C)S(=O)(=O)O2 | false | CC1CC2CCCC1(C)C(C)(C)C2 | C=C1CC2C=NNC1S(=O)(=O)O2 | 202.235 | 47.5825 | -0.0335 | 5 | 1 | 23 | 67.76 |
OCC1CCC1CC1=CSC=C1Cl | OCC1CCC1Cc1cscc1Cl | false | CCC1CCC1CC1CCCC1C | c1cc(CC2CCC2)cs1 | 216.733 | 56.3328 | 2.9625 | 2 | 1 | 26 | 20.23 |
CNN1C=CC2=C(NSC2=O)C1=O | CNn1ccc2c(=O)s[nH]c2c1=O | false | CCC1CCC2C(C)CCC2C1C | O=c1s[nH]c2c(=O)[nH]ccc12 | 197.219 | 51.9904 | -0.0754 | 5 | 2 | 20 | 66.89 |
CC1=C(C=O)C2=C(C1)SC(CO)=N2 | CC1=C(C=O)c2nc(CO)sc2C1 | false | CCC1CC2CC(C)C(CC)C2C1 | C1=Cc2ncsc2C1 | 195.243 | 50.3988 | 1.1639 | 4 | 1 | 22 | 50.19 |
CCC(C)C(N)C1=C(SC=N1)C#C | C#Cc1scnc1C(N)C(C)CC | false | CCC(C)C(C)C1CCCC1CC | c1cscn1 | 194.303 | 56.4324 | 2.1703 | 3 | 1 | 27 | 38.91 |
CC1C2N(C=O)C(=S)NC12CC=C | C=CCC12NC(=S)N(C=O)C1C2C | false | CCCC12CC(C)C(CC)C1C2C | S=C1NC2CC2N1 | 196.275 | 54.1337 | 0.6661 | 2 | 1 | 25 | 32.34 |
NC(=O)C1(O)CCN2C=CC(Cl)=C12 | NC(=O)C1(O)CCn2ccc(Cl)c21 | false | CC1CCC2CCC(C)(C(C)C)C12 | c1cc2n(c1)CCC2 | 200.625 | 47.1502 | 0.2181 | 3 | 2 | 22 | 68.25 |
ON=C1COS(=O)(=O)C11CN=CN1 | O=S1(=O)OCC(=NO)C12CN=CN2 | false | CCC1CCC(C)(C)C12CCCC2 | N=C1COS(=O)(=O)C12CN=CN2 | 205.195 | 43.319 | -1.4956 | 7 | 2 | 20 | 100.35 |
CCC1=NN=C2N(NC=C2Cl)C=C1 | CCC1=NN=C2C(Cl)=CNN2C=C1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CN2NC=CC2=NN=C1 | 196.641 | 53.2117 | 1.5786 | 4 | 1 | 22 | 39.99 |
COCC12CN=C(N)C1S(=O)(=O)N2 | COCC12CN=C(N)C1S(=O)(=O)N2 | true | CCCC12CCC(C)C1C(C)(C)C2 | O=S1(=O)NC2CN=CC21 | 205.239 | 46.9399 | -1.956 | 5 | 2 | 24 | 93.78 |
CNCCC1=CC2=C(S1)N(C)N=C2 | CNCCc1cc2cnn(C)c2s1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 195.291 | 56.2217 | 1.3967 | 4 | 1 | 26 | 29.85 |
CC1C(C=NN)N1C1=CSC(=O)S1 | CC1C(C=NN)N1c1csc(=O)s1 | false | CCCC1C(C)C1C1CCC(C)C1 | O=c1scc(N2CC2)s1 | 215.303 | 56.8744 | 0.6914 | 6 | 1 | 22 | 58.46 |
O=C1NC2CC(C2)N1C1=CSC=N1 | O=C1NC2CC(C2)N1c1cscn1 | false | CC1CC2CC(C2)C1C1CCCC1 | O=C1NC2CC(C2)N1c1cscn1 | 195.247 | 49.9347 | 1.2037 | 3 | 1 | 22 | 45.23 |
NC(=N)C1C=CN2C1C(=C)NC2=S | C=C1NC(=S)N2C=CC(C(=N)N)C12 | false | CC(C)C1CCC2C(C)CC(C)C12 | C=C1NC(=S)N2C=CCC12 | 194.263 | 55.0448 | 0.13827 | 2 | 3 | 23 | 65.14 |
CC1CC(N1)C(N)C1=C(C)C=NS1 | Cc1cnsc1C(N)C1CC(C)N1 | false | CC1CC(C(C)C2CCCC2C)C1 | c1cc(CC2CCN2)sn1 | 197.307 | 54.7821 | 1.20172 | 4 | 2 | 28 | 50.94 |
NC(=S)N1C2COC(C2C=O)C1=N | N=C1C2OCC(C2C=O)N1C(N)=S | false | CCC1C2CCC1C(C(C)C)C2C | N=C1NC2COC1C2 | 199.235 | 49.4331 | -0.89463 | 4 | 2 | 22 | 79.41 |
OC1CNN2C=C(Cl)C(=C2)C#CC1 | OC1CC#Cc2cn(cc2Cl)NC1 | false | CC1CCCC2CC(CC1)CC2C | C1#Cc2ccn(c2)NCCC1 | 196.637 | 51.1715 | 0.8011 | 3 | 2 | 22 | 37.19 |
CNNC(=S)NC1(CCC1=O)C=C | C=CC1(NC(=S)NNC)CCC1=O | false | CCCC(C)CC1(CC)CCC1C | O=C1CCC1 | 199.279 | 55.0981 | -0.1274 | 3 | 3 | 26 | 53.16 |
CC12CN(C=N)C=C1S(=O)(=O)CN2 | CC12CN(C=N)C=C1S(=O)(=O)CN2 | true | CCC1CC2C(C)(C)CCC2(C)C1 | O=S1(=O)CNC2CNC=C21 | 201.251 | 48.9002 | -0.51533 | 4 | 2 | 24 | 73.26 |
NN1CC=CNC(=S)NC=CC1=O | NN1CC=CNC(=S)NC=CC1=O | true | CC1CCCCC(C)C(C)CCC1 | O=C1C=CNC(=S)NC=CCN1 | 198.251 | 53.0498 | -0.8062 | 3 | 3 | 23 | 70.39 |
CCCNS(=O)(=O)C1(CO1)C(N)=N | CCCNS(=O)(=O)C1(C(=N)N)CO1 | false | CCCCC(C)(C)C1(C(C)C)CC1 | C1CO1 | 207.255 | 47.8106 | -1.02173 | 4 | 3 | 26 | 108.57 |
CNNC(=S)N1CC2CC3C(N2)C13 | CNNC(=S)N1CC2CC3C(N2)C31 | false | CCCC(C)C1CC2CC3C(C2)C13 | C1NC2C3CC1NC32 | 198.295 | 54.1061 | -0.9602 | 3 | 3 | 27 | 39.33 |
CNNC(=N)C1OC1C1=NSC=C1 | CNNC(=N)C1OC1c1ccsn1 | false | CCCC(C)C1CC1C1CCCC1 | c1cc(C2CO2)ns1 | 198.251 | 49.6501 | 0.28427 | 5 | 3 | 23 | 73.33 |
CCC1CNC(=S)NC(=N)C11CC1 | CCC1CNC(=S)NC(=N)C12CC2 | false | CCC1CCC(C)CC(C)C12CC2 | N=C1NC(=S)NCCC12CC2 | 197.307 | 56.9111 | 1.24777 | 2 | 3 | 28 | 47.91 |
NC1=CSC(N1)=NC(C=C)=NC=O | C=CC(=NC=O)N=c1[nH]c(N)cs1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]ccs1 | 196.235 | 52.3411 | 0.3 | 3 | 2 | 21 | 83.6 |
CC#CCC1=CC(Cl)=C(C)C(N)=N1 | CC#CCc1cc(Cl)c(C)c(N)n1 | false | CCCCC1CC(C)C(C)C(C)C1 | c1ccncc1 | 194.665 | 55.5504 | 2.19142 | 2 | 1 | 24 | 38.91 |
CC(CN)(CNC(N)=S)NCCO | CC(CN)(CNC(N)=S)NCCO | true | CCCCC(C)(CC)CCC(C)C | 206.315 | 57.336 | -1.8811 | 4 | 5 | 31 | 96.33 | |
CC1C(=C)OC2=C(SC(=O)N2)C1=C | C=C1Oc2[nH]c(=O)sc2C(=C)C1C | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1CC(=C)c2sc(=O)[nH]c2O1 | 195.243 | 52.9057 | 1.9918 | 3 | 1 | 22 | 42.09 |
C1NC1C1=COC(O1)C1=NSN=C1 | C1=C(C2CN2)OC(c2cnsn2)O1 | false | C1CCC(C2CCC(C3CC3)C2)C1 | C1=C(C2CN2)OC(c2cnsn2)O1 | 197.219 | 44.6937 | 0.3967 | 6 | 1 | 20 | 66.18 |
CC1C2(CO2)CCC2NC2S1(=O)=O | CC1C2(CCC3NC3S1(=O)=O)CO2 | false | CC1C2(CCC3CC3C1(C)C)CC2 | O=S1(=O)CC2(CCC3NC31)CO2 | 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 68.61 |
CCON=C1C=NSN1CC(C)O | CCON=c1cnsn1CC(C)O | false | CCCCC1CCCC1CC(C)C | N=c1cns[nH]1 | 203.267 | 48.9738 | 0.1776 | 6 | 1 | 26 | 59.64 |
CC1C2CC2C2(CO)NC1S2(=O)=O | CC1C2CC2C2(CO)NC1S2(=O)=O | true | CCC12CC(C(C)C3CC31)C2(C)C | O=S1(=O)C2CC3CC3C1N2 | 203.263 | 46.4213 | -0.6951 | 4 | 2 | 26 | 66.4 |
NCC1=C(CNCC1)C1=NSN=C1 | NCC1=C(c2cnsn2)CNCC1 | false | CCC1CCCCC1C1CCCC1 | C1=C(c2cnsn2)CNCC1 | 196.279 | 53.3701 | 0.2437 | 5 | 2 | 25 | 63.83 |
NC(=S)N1C=CC(=C)OC(=C)C1=C | C=C1C=CN(C(N)=S)C(=C)C(=C)O1 | false | CC1CCC(C(C)C)C(C)C(C)C1 | C=C1C=CNC(=C)C(=C)O1 | 194.259 | 56.2694 | 1.617 | 2 | 1 | 23 | 38.49 |
CC1CC(=N)NNS(=O)(=O)N1C=C | C=CN1C(C)CC(=N)NNS1(=O)=O | false | CCC1C(C)CC(C)CCC1(C)C | N=C1CCNS(=O)(=O)NN1 | 204.255 | 49.0329 | -0.45963 | 3 | 3 | 25 | 85.29 |
CC1CN2C(=C1)C(=O)NN(C)C2=S | CC1C=C2C(=O)NN(C)C(=S)N2C1 | false | CC1CC2C(C)CC(C)C(C)C2C1 | O=C1NNC(=S)N2CCC=C12 | 197.263 | 52.4567 | 0.0835 | 2 | 1 | 24 | 35.58 |
NC1=C2C(=CO1)C=C(Cl)C(N)=C2O | Nc1c(Cl)cc2coc(N)c2c1O | false | CC1CC2CCC(C)C2C(C)C1C | c1ccc2cocc2c1 | 198.609 | 51.7136 | 1.9562 | 4 | 3 | 20 | 85.41 |
CC1C2CC(CCO2)C2=C1SN=N2 | CC1c2snnc2C2CCOC1C2 | false | CC1C2CCCC(C2)C2CCCC12 | C1CC2CC(Cc3snnc32)O1 | 196.275 | 50.039 | 1.9178 | 4 | 0 | 25 | 35.01 |
N#CC#CC1C=COC2=C1C=NS2 | N#CC#CC1C=COc2sncc21 | false | CCCCC1CCCC2CCCC12 | C1=COc2sncc2C1 | 188.211 | 48.012 | 1.65978 | 4 | 0 | 17 | 45.91 |
CC(=C)C1C=NOC(=N)NS1(=O)=O | C=C(C)C1C=NOC(=N)NS1(=O)=O | false | CC1CCCC(C(C)C)C(C)(C)C1 | N=C1NS(=O)(=O)CC=NO1 | 203.223 | 47.9612 | -0.19873 | 5 | 2 | 22 | 91.61 |
CC12CNC1(C)C1=C(Cl)C(O)=C2S1 | CC12CNC1(C)c1sc2c(O)c1Cl | false | CC1C(C)C2CC1C1(C)CCC21C | c1cc2sc1C1CNC21 | 215.705 | 53.7005 | 2.1968 | 3 | 2 | 23 | 32.26 |
CC(C)(O)CN1C=C(N)SC1=NN | CC(C)(O)Cn1cc(N)sc1=NN | false | CCC1CC(C)CC1CC(C)(C)C | N=c1[nH]ccs1 | 202.283 | 52.7696 | -0.3229 | 6 | 3 | 27 | 89.56 |
CCC1C2C3N2CC(O)C1S3(=O)=O | CCC1C2C3N2CC(O)C1S3(=O)=O | true | CCC1C2C3CC(C)C1C(C)(C)C32 | O=S1(=O)C2CCN3C(C2)C31 | 203.263 | 46.7776 | -0.8056 | 4 | 1 | 26 | 57.38 |
N=CN1SN=C2CC=CCCN=C12 | N=CN1SN=C2CC=CCCN=C21 | false | CCC1CCC2CCCCCCC12 | C1=CCC2=NSNC2=NCC1 | 194.263 | 56.3247 | 1.66177 | 4 | 1 | 23 | 51.81 |
CNCC(O)C(=C)CS(=O)(=O)C#N | C=C(CS(=O)(=O)C#N)C(O)CNC | false | CCCC(C)C(C)CC(C)(C)CC | 204.251 | 48.4733 | -0.98122 | 5 | 2 | 25 | 90.19 | |
CNN(C=N)C1=CSC=C1C(C)C | CNN(C=N)c1cscc1C(C)C | false | CCC(CC)C1CCCC1C(C)C | c1ccsc1 | 197.307 | 58.7304 | 2.41937 | 3 | 2 | 28 | 39.12 |
CC1=C(C)C(N)=C(CC2CCO2)S1 | Cc1sc(CC2CCO2)c(N)c1C | false | CC1CC(CC2CCC2)C(C)C1C | c1csc(CC2CCO2)c1 | 197.303 | 56.2664 | 2.27854 | 3 | 1 | 28 | 35.25 |
NCCCNC(=S)N(N=C)C1CC1 | C=NN(C(=S)NCCCN)C1CC1 | false | CCCCCC(C)C(CC)C1CC1 | C1CC1 | 200.311 | 58.6821 | 0.2897 | 3 | 2 | 29 | 53.65 |
CN(C)C1=NSC(C=CC#N)=C1Cl | CN(C)c1nsc(C=CC#N)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1cnsc1 | 213.693 | 56.098 | 2.39928 | 4 | 0 | 21 | 39.92 |
CC=C1COCCNC(=S)NOC1 | CC=C1COCCNC(=S)NOC1 | true | CCC1CCCCCC(C)CCC1 | C=C1COCCNC(=S)NOC1 | 202.279 | 54.2644 | 0.3586 | 3 | 2 | 27 | 42.52 |
CNC(=S)N1CC1(C)C(CO)OC | CNC(=S)N1CC1(C)C(CO)OC | true | CCC(C)C1CC1(C)C(CC)CC | C1CN1 | 204.295 | 54.6515 | -0.4277 | 3 | 2 | 29 | 44.5 |
CNC=C1C2(CO2)C2CN2S1(=O)=O | CNC=C1C2(CO2)C2CN2S1(=O)=O | true | CCCC1C(C)(C)C2CC2C12CC2 | C=C1C2(CO2)C2CN2S1(=O)=O | 202.235 | 45.2395 | -1.1562 | 4 | 1 | 23 | 61.71 |
CONS(=O)(=O)NNCC1CC1O | CONS(=O)(=O)NNCC1CC1O | true | CCCC(C)(C)CCCC1CC1C | C1CC1 | 211.243 | 44.3167 | -2.1428 | 5 | 4 | 26 | 99.69 |
CC1=CC(=C)C=C1N1N=NSC1=N | C=C1C=C(C)C(n2nnsc2=N)=C1 | false | CC1CC(C)C(C2CCCC2C)C1 | C=C1C=CC(n2nnsc2=N)=C1 | 192.247 | 50.9237 | 1.17607 | 5 | 1 | 21 | 54.56 |
NNS(=O)(=O)C1CC2CC1C1NC21 | NNS(=O)(=O)C1CC2CC1C1NC21 | true | CCC(C)(C)C1CC2CC1C1CC21 | C1CC2CC1C1NC21 | 203.267 | 46.9566 | -1.4717 | 4 | 3 | 26 | 94.13 |
CC1CONS(=O)(=O)NCC1C=O | CC1CONS(=O)(=O)NCC1C=O | true | CCC1CCC(C)(C)CCCC1C | O=S1(=O)NCCCCON1 | 208.239 | 44.7282 | -1.1932 | 4 | 2 | 25 | 84.5 |
ON=C(CC=C)C1=CCOS1(=O)=O | C=CCC(=NO)C1=CCOS1(=O)=O | false | CCCC(CC)C1CCCC1(C)C | O=S1(=O)C=CCO1 | 203.219 | 46.9903 | 0.6366 | 5 | 1 | 22 | 75.96 |
C=C1CC=CCCCC2=C1N=NS2 | C=C1CC=CCCCc2snnc21 | false | CC1CCCCCCC2CCCC12 | C=C1CC=CCCCc2snnc21 | 192.287 | 55.638 | 2.8339 | 3 | 0 | 25 | 25.78 |
OCC=C1CNNS(=O)(=O)CC1=O | O=C1CS(=O)(=O)NNCC1=CCO | false | CCCC1CCCC(C)(C)CC1C | C=C1CNNS(=O)(=O)CC1=O | 206.223 | 45.101 | -2.0882 | 5 | 3 | 23 | 95.5 |
CC1C2N1C(C)=NC21CCS1(=O)=O | CC1=NC2(CCS2(=O)=O)C2C(C)N12 | false | CC1CC2(CCC2(C)C)C2C(C)C12 | O=S1(=O)CCC12N=CN1CC12 | 200.263 | 49.3328 | 0.0059 | 4 | 0 | 25 | 49.51 |
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