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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1N(C)N=C2SN(NC=O)C=C12 | CC1C2=CN(NC=O)SC2=NN1C | false | CCCC1CC2CC(C)C(C)C2C1 | C1=C2CNN=C2SN1 | 198.251 | 51.3727 | 0.1425 | 5 | 1 | 23 | 47.94 |
CNCCC=CCN1SC(=O)N=N1 | CNCCC=CCn1nnc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 200.267 | 51.8527 | -0.1345 | 6 | 1 | 25 | 59.81 |
O=C(N1CC1)C1=C(NSC1=O)C#N | N#Cc1[nH]sc(=O)c1C(=O)N1CC1 | false | CCC1CCC(C)C1C(C)C1CC1 | O=C(c1c[nH]sc1=O)N1CC1 | 195.203 | 45.5582 | -0.23612 | 4 | 1 | 18 | 76.73 |
CC(C)C1=NC2=C(N1)N(N)C=C2Cl | CC(C)c1nc2c(Cl)cn(N)c2[nH]1 | false | CC(C)C1CC2C(C)CC(C)C2C1 | c1cc2nc[nH]c2[nH]1 | 198.657 | 53.3331 | 1.855 | 3 | 2 | 24 | 59.63 |
CS(=O)(=O)C1=CC(CN2CC2)=NO1 | CS(=O)(=O)c1cc(CN2CC2)no1 | false | CC(C)(C)C1CCC(CC2CC2)C1 | c1cc(CN2CC2)no1 | 202.235 | 44.8898 | -0.1063 | 5 | 0 | 23 | 63.18 |
CC1=CS(=O)(=O)OC(=N)NN=CO1 | CC1=CS(=O)(=O)OC(=N)NN=CO1 | true | CC1CCCCC(C)CC(C)(C)C1 | N=C1NN=COC=CS(=O)(=O)O1 | 205.195 | 44.2012 | -0.30803 | 6 | 2 | 20 | 100.84 |
COC1=NSC(C#CC(C)C)=C1N | COc1nsc(C#CC(C)C)c1N | false | CCC1CCC(CCC(C)C)C1C | c1cnsc1 | 196.275 | 54.7944 | 1.7414 | 4 | 1 | 25 | 48.14 |
CC1=NSC(N(N)C(=N)C=C)=C1O | C=CC(=N)N(N)c1snc(C)c1O | false | CCC(C)C(C)C1CCC(C)C1C | c1cnsc1 | 198.251 | 53.1059 | 1.00049 | 5 | 3 | 23 | 86.23 |
S=C1NC=CC2C=C3CC=CC3N12 | S=C1NC=CC2C=C3CC=CC3N12 | true | CC1CCCC2CC3CCCC3C12 | S=C1NC=CC2C=C3CC=CC3N12 | 190.271 | 56.1287 | 1.3273 | 1 | 1 | 23 | 15.27 |
OC1C2N=CN3OC4=CSN=C4C123 | OC1C2N=CN3Oc4csnc4C123 | false | CC1C2CCC3CC4CCCC4C312 | C1=NC2CC23c2nscc2ON13 | 195.203 | 44.5458 | -0.2672 | 6 | 1 | 18 | 57.95 |
O=C(C=CC1=NN=C(S1)C#N)C#C | C#CC(=O)C=Cc1nnc(C#N)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1nncs1 | 189.199 | 47.498 | 0.62528 | 5 | 0 | 16 | 66.64 |
NC(=N)N1CC2C1CC1=C2C=CS1 | N=C(N)N1CC2c3ccsc3CC21 | false | CC(C)C1CC2C3CCCC3CC12 | c1cc2c(s1)CC1NCC21 | 193.275 | 53.1721 | 0.96547 | 2 | 2 | 24 | 53.11 |
CCCNCC1OC1S(=O)(=O)CO | CCCNCC1OC1S(=O)(=O)CO | true | CCCCCC1CC1C(C)(C)CC | C1CO1 | 209.267 | 47.8273 | -0.9245 | 5 | 2 | 28 | 78.93 |
CS(=O)(=O)CCC=C1OC=NC1=N | CS(=O)(=O)CCC=C1OC=NC1=N | true | CC1CCCC1CCCC(C)(C)C | C=C1OC=NC1=N | 202.235 | 49.7145 | 0.34077 | 4 | 1 | 23 | 79.58 |
CC1CCC(C1)N(N)C(=S)NN=C | C=NNC(=S)N(N)C1CCC(C)C1 | false | CCCC(C)C(C)C1CCC(C)C1 | C1CCCC1 | 200.311 | 58.1121 | 0.8408 | 3 | 2 | 29 | 53.65 |
CC(=NO)C1=NC(CC(O)=O)=CS1 | CC(=NO)c1nc(CC(=O)O)cs1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1cscn1 | 200.219 | 47.4513 | 0.9684 | 5 | 2 | 21 | 82.78 |
CN1CC(C)(N)CC(C)=NNC1=S | CC1=NNC(=S)N(C)CC(C)(N)C1 | false | CC1CCC(C)C(C)CC(C)(C)C1 | S=C1NCCCC=NN1 | 200.311 | 58.6821 | 0.2897 | 3 | 2 | 29 | 53.65 |
CC1=CCCC(O)(C=C1)S(N)(=O)=O | CC1=CCCC(O)(S(N)(=O)=O)C=C1 | false | CC1CCCC(C)(C(C)(C)C)CC1 | C1=CCCCC=C1 | 203.263 | 50.188 | 0.2598 | 3 | 2 | 26 | 80.39 |
ClC1=C(ON=NC1=N)C1=CC=CS1 | N=c1nnoc(-c2cccs2)c1Cl | false | CC1CCCC(C2CCCC2)C1C | N=c1cc(-c2cccs2)onn1 | 213.649 | 48.4757 | 1.93097 | 5 | 1 | 17 | 62.77 |
CC12CC1(O)S(=O)(=O)CC(=C)CO2 | C=C1COC2(C)CC2(O)S(=O)(=O)C1 | false | CC1CCC2(C)CC2(C)C(C)(C)C1 | C=C1COC2CC2S(=O)(=O)C1 | 204.247 | 46.8506 | -0.1614 | 4 | 1 | 25 | 63.6 |
CC12CC(C1)C1N(O)S(=O)(=O)C21C | CC12CC(C1)C1N(O)S(=O)(=O)C12C | false | CC1C2C3CC(C)(C3)C2(C)C1(C)C | O=S1(=O)NC2C3CC(C3)C21 | 203.263 | 45.5693 | 0.5782 | 3 | 1 | 26 | 57.61 |
OC(CN1C=CSC1=N)C#CC=C | C=CC#CC(O)Cn1ccsc1=N | false | CCCCC(C)CC1CCCC1C | N=c1[nH]ccs1 | 194.259 | 52.1435 | 0.57937 | 4 | 2 | 23 | 49.01 |
NN(C(N)=S)C1=CCC=COCO1 | NC(=S)N(N)C1=CCC=COCO1 | false | CC(C)C(C)C1CCCCCCC1 | C1=COCOC=CC1 | 201.251 | 51.6888 | 0.1552 | 4 | 2 | 24 | 73.74 |
C=CCN1C2C=CC(NC1=S)C2=C | C=CCN1C(=S)NC2C=CC1C2=C | false | CCCC1C(C)CC2CCC1C2C | C=C1C2C=CC1NC(=S)N2 | 192.287 | 58.4927 | 1.2257 | 1 | 1 | 25 | 15.27 |
CCC1(CC(OS1(=O)=O)C=C)C#N | C=CC1CC(C#N)(CC)S(=O)(=O)O1 | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)CCCO1 | 201.247 | 47.2418 | 0.96348 | 4 | 0 | 24 | 67.16 |
O=S1(=O)C2NC2C23CNC2CCN13 | O=S1(=O)C2NC2C23CNC2CCN31 | false | CC1(C)C2CC2C23CCC2CCC13 | O=S1(=O)C2NC2C23CNC2CCN31 | 201.251 | 45.4762 | -1.956 | 4 | 2 | 24 | 71.35 |
OC(C#C)C1=C(CC=C)NSC1=O | C#CC(O)c1c(CC=C)[nH]sc1=O | false | CCCC1CCC(C)C1C(C)CC | O=c1cc[nH]s1 | 195.243 | 52.6335 | 0.8315 | 3 | 2 | 22 | 53.09 |
CCC12CCNC(=S)N1NC1CC21 | CCC12CCNC(=S)N1NC1CC12 | false | CCC12CCCC(C)C1CC1CC12 | S=C1NCCC2C3CC3NN12 | 197.307 | 55.1094 | 0.6221 | 2 | 2 | 28 | 27.3 |
CN(C)C1(C)C=CC2CC2S1(=O)=O | CN(C)C1(C)C=CC2CC2S1(=O)=O | true | CC(C)C1(C)CCC2CC2C1(C)C | O=S1(=O)CC=CC2CC21 | 201.291 | 52.0468 | 0.6373 | 3 | 0 | 28 | 37.38 |
ClC1=CN2N=CN(C=C)N=C2C=C1 | C=CN1C=NN2C=C(Cl)C=CC2=N1 | false | CCC1CCC2CC(C)CCC2C1 | C1=CC2=NNC=NN2C=C1 | 194.625 | 52.878 | 1.6543 | 4 | 0 | 20 | 31.2 |
CN1CCC2CS(=O)(=O)C3OC23C1 | CN1CCC2CS(=O)(=O)C3OC23C1 | true | CC1CCC2CC(C)(C)C3CC23C1 | O=S1(=O)CC2CCNCC23OC31 | 203.263 | 46.9948 | -0.5384 | 4 | 0 | 26 | 49.91 |
CC(CO)N1OCC(C#C)S1(=O)=O | C#CC1CON(C(C)CO)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | O=S1(=O)CCON1 | 205.235 | 45.8796 | -1.054 | 4 | 1 | 24 | 66.84 |
CN1CC=CN(O)C(=S)NC(C)=N1 | CC1=NN(C)CC=CN(O)C(=S)N1 | false | CC1CCCC(C)C(C)CC(C)C1 | S=C1NC=CCNN=CN1 | 200.267 | 54.2382 | 0.3446 | 4 | 2 | 25 | 51.1 |
CNN=CN(C1CC1)C1=CC=NS1 | CNN=CN(c1ccns1)C1CC1 | false | CCCCC(C1CCCC1)C1CC1 | c1cc(NC2CC2)sn1 | 196.279 | 55.1667 | 1.2746 | 4 | 1 | 25 | 40.52 |
CC1=CC(N)=C2C(=C1)N=CS2(=O)=O | Cc1cc(N)c2c(c1)N=CS2(=O)=O | false | CC1CC(C)C2C(CCC2(C)C)C1 | O=S1(=O)C=Nc2ccccc21 | 196.231 | 50.9292 | 1.02432 | 4 | 1 | 21 | 72.52 |
CCC1(C)C2NS(=O)(=O)C(CO)C12 | CCC1(C)C2NS(=O)(=O)C(CO)C21 | false | CCC1C2C(CC1(C)C)C2(C)CC | O=S1(=O)CC2CC2N1 | 205.279 | 48.6053 | -0.305 | 3 | 2 | 28 | 66.4 |
NC(C(=O)N1CC1)C1=CSC(N)=C1 | Nc1cc(C(N)C(=O)N2CC2)cs1 | false | CC1CCC(C(C)C(C)C2CC2)C1 | O=C(Cc1ccsc1)N1CC1 | 197.263 | 52.2398 | 0.1723 | 4 | 2 | 24 | 72.12 |
COC(C)CCC(=O)CNC(N)=S | COC(C)CCC(=O)CNC(N)=S | true | CCC(C)CCC(C)CCC(C)C | 204.295 | 55.5001 | 0.2038 | 3 | 2 | 29 | 64.35 | |
CN(C)N=C1NC(=CS1)C#CC=C | C=CC#Cc1csc(=NN(C)C)[nH]1 | false | CCCCC1CCC(CC(C)C)C1 | N=c1[nH]ccs1 | 193.275 | 54.9947 | 0.991 | 3 | 1 | 24 | 31.39 |
N=C1N2C(=O)SN=C2C2=C1C=CN2 | N=C1c2cc[nH]c2-c2nsc(=O)n21 | false | CC1CCC2C3CCCC3C(C)C12 | N=C1c2cc[nH]c2-c2nsc(=O)n21 | 192.203 | 48.3874 | 0.48697 | 5 | 2 | 17 | 74.53 |
NC1CC2C(C1)N2C1=C(N)N=CS1 | Nc1ncsc1N1C2CC(N)CC21 | false | CC1CC2C(C1)C2C1CCCC1C | c1ncc(N2C3CCCC32)s1 | 196.279 | 53.7908 | 0.4036 | 5 | 2 | 25 | 67.94 |
CC(N)C1(O)C(=N)NC2=C1SC=N2 | CC(N)C1(O)C(=N)Nc2ncsc21 | false | CC(C)C1(C)C(C)CC2CCCC21 | N=C1Cc2scnc2N1 | 198.251 | 51.0096 | 0.08067 | 5 | 4 | 23 | 95.02 |
ONC(=S)N(NC1CC1)C1COC1 | ONC(=S)N(NC1CC1)C1COC1 | true | CCC(C)C(CC1CC1)C1CCC1 | C1CC1NNC1COC1 | 203.267 | 50.1239 | -0.3821 | 4 | 3 | 26 | 56.76 |
CC1C(COC1=C)ONS(N)(=O)=O | C=C1OCC(ONS(N)(=O)=O)C1C | false | CC1CCC(CCC(C)(C)C)C1C | C=C1CCCO1 | 208.239 | 45.3719 | -0.7403 | 4 | 2 | 25 | 90.65 |
COC1=C(NSC1=O)C(C)(N)CO | COc1c(C(C)(N)CO)[nH]sc1=O | false | CCC1C(C)CCC1C(C)(C)CC | O=c1cc[nH]s1 | 204.251 | 50.1169 | -0.3888 | 5 | 3 | 25 | 88.34 |
CC(CS(O)(=O)=O)N1CC(CO)C1 | CC(CS(=O)(=O)O)N1CC(CO)C1 | false | CCC1CC(C(C)CC(C)(C)C)C1 | C1CNC1 | 209.267 | 48.0264 | -0.8132 | 4 | 2 | 28 | 77.84 |
O=C1CC2=CC(NC(=S)NO1)=CC2 | O=C1CC2=CC(=CC2)NC(=S)NO1 | false | CC1CCC(C)CC2CCC(C1)C2 | O=C1CC2=CC(=CC2)NC(=S)NO1 | 196.231 | 50.3614 | 0.5264 | 3 | 2 | 21 | 50.36 |
CC1(C#N)C2CC1N1CS(=O)(=O)C21 | CC1(C#N)C2CC1N1CS(=O)(=O)C21 | true | CCC1(C)C2CC1C1C2CC1(C)C | O=S1(=O)CN2C3CC(C3)C21 | 198.247 | 45.0288 | -0.06762 | 4 | 0 | 23 | 61.17 |
CCC(=O)C(=C)CCC1=CC=CS1 | C=C(CCc1cccs1)C(=O)CC | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 194.299 | 57.078 | 3.216 | 2 | 0 | 27 | 17.07 |
CC(C(=C)N=CN)S(=O)(=O)N1CC1 | C=C(N=CN)C(C)S(=O)(=O)N1CC1 | false | CCCC(C)C(C)C(C)(C)C1CC1 | C1CN1 | 203.267 | 51.7742 | -0.479 | 3 | 1 | 26 | 75.53 |
CC1=CSC2=C1NNC=CS2(=O)=O | Cc1csc2c1NNC=CS2(=O)=O | false | CC1CCC2C1CCCCC2(C)C | O=S1(=O)C=CNNc2ccsc21 | 216.287 | 52.1402 | 1.23152 | 5 | 2 | 21 | 58.2 |
OC1=C2C=CC(C=C2Cl)=C(Cl)C1=O | O=c1c(Cl)c2ccc(c(Cl)c2)c1O | false | CC1CC2CCC1C(C)C(C)C2C | O=c1cc2ccc(cc2)c1 | 215.035 | 53.0888 | 2.6502 | 2 | 1 | 17 | 37.3 |
ONS(=O)(=O)C1CCC2(COC2)N1 | O=S(=O)(NO)C1CCC2(COC2)N1 | false | CCC(C)(C)C1CCC2(CCC2)C1 | C1CNC2(C1)COC2 | 208.239 | 43.5497 | -1.2265 | 5 | 3 | 25 | 87.66 |
CC1(OC(CC1N)C#C)S(N)(=O)=O | C#CC1CC(N)C(C)(S(N)(=O)=O)O1 | false | CCC1CC(C)C(C)(C(C)(C)C)C1 | C1CCOC1 | 204.251 | 47.8106 | -1.2595 | 4 | 2 | 25 | 95.41 |
CNC(=N)C(=CC)C1=CC(N)=NS1 | CC=C(C(=N)NC)c1cc(N)ns1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cnsc1 | 196.279 | 56.9638 | 1.32527 | 4 | 3 | 25 | 74.79 |
OC12CNC3C1CNC23S(O)(=O)=O | O=S(=O)(O)C12NCC3C1NCC32O | false | CC(C)(C)C12CCC3C1CCC32C | C1NC2C3CNC2C13 | 206.223 | 42.5128 | -2.4936 | 5 | 4 | 23 | 98.66 |
C=C1CNC(C1)C1=NC(C=O)=CS1 | C=C1CNC(c2nc(C=O)cs2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | C=C1CNC(c2nccs2)C1 | 194.259 | 52.0022 | 1.5462 | 4 | 1 | 23 | 41.99 |
CC1=C(C=CS(N)(=O)=O)C=CCO1 | CC1=C(C=CS(N)(=O)=O)C=CCO1 | true | CC1CCCCC1CCC(C)(C)C | C1=CCOC=C1 | 201.247 | 50.0392 | 0.649 | 3 | 1 | 24 | 69.39 |
CC#CC=CC#CC1=CSC(N)=C1 | CC#CC=CC#Cc1csc(N)c1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 187.267 | 58.1994 | 2.2613 | 2 | 1 | 22 | 26.02 |
CNCC(=C)C(=O)N1SC(=N)N=C1 | C=C(CNC)C(=O)n1cnc(=N)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 198.251 | 49.6519 | -0.16013 | 6 | 2 | 23 | 70.77 |
CCCC1=C2NCCC2=NS1(=O)=O | CCCC1=C2NCCC2=NS1(=O)=O | true | CCCC1C2CCCC2CC1(C)C | O=S1(=O)C=C2NCCC2=N1 | 200.263 | 50.9085 | 0.7758 | 3 | 1 | 25 | 58.53 |
CCC(=C)CNC(=S)NN=CC#C | C#CC=NNC(=S)NCC(=C)CC | false | CCCCCC(C)CCC(C)CC | 195.291 | 60.4924 | 1.0357 | 2 | 2 | 26 | 36.42 | |
C=CC1=CC2=C(O1)C(=O)N(S2)C=N | C=Cc1cc2sn(C=N)c(=O)c2o1 | false | CCC1CC2CC(CC)C(C)C2C1 | O=c1[nH]sc2ccoc12 | 194.215 | 52.6237 | 1.75417 | 5 | 1 | 19 | 58.99 |
CC(=O)C1=C2OC(CC2=NS1)C=C | C=CC1Cc2nsc(C(C)=O)c2O1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1snc2c1OCC2 | 195.243 | 50.4355 | 1.8352 | 4 | 0 | 22 | 39.19 |
CNC1=CC(C=CCC=O)=C(N)S1 | CNc1cc(C=CCC=O)c(N)s1 | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 196.275 | 57.9931 | 1.9742 | 4 | 2 | 25 | 55.12 |
CC12OC1(C)C(=O)N(C(N)=S)C2=C | C=C1N(C(N)=S)C(=O)C2(C)OC12C | false | CC(C)C1C(C)C2(C)CC2(C)C1C | C=C1NC(=O)C2OC12 | 198.247 | 50.6664 | 0.1335 | 3 | 1 | 23 | 58.86 |
COC1=C(C)C(=CS1)N1C=CC=N1 | COc1scc(-n2cccn2)c1C | false | CCC1CCC(C2CCCC2)C1C | c1cnn(-c2ccsc2)c1 | 194.259 | 52.73 | 2.25082 | 4 | 0 | 23 | 27.05 |
CC1=C(N)SC2=C1COC(=N)NN2 | Cc1c(N)sc2c1COC(=N)NN2 | false | CC1CCC2CC(C)C(C)C2CC1 | N=C1NNc2sccc2CO1 | 198.251 | 52.7425 | 1.02019 | 5 | 4 | 23 | 83.16 |
O=C1CC(CO1)C1CS(=O)(=O)NN1 | O=C1CC(C2CS(=O)(=O)NN2)CO1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=C1CC(C2CS(=O)(=O)NN2)CO1 | 206.223 | 42.9122 | -1.6443 | 5 | 2 | 23 | 84.5 |
CC12NC3=CSC(N)=C3C1NC2=O | CC12Nc3csc(N)c3C1NC2=O | false | CC1CCC2CC3(C)C(C)CC3C12 | O=C1NC2c3cscc3NC12 | 195.247 | 51.6428 | 0.6854 | 4 | 3 | 22 | 67.15 |
CNS(=O)(=O)C1NCC2(CO2)C=C1 | CNS(=O)(=O)C1C=CC2(CN1)CO2 | false | CCC(C)(C)C1CCC2(CC1)CC2 | C1=CC2(CNC1)CO2 | 204.251 | 47.5932 | -1.2099 | 4 | 2 | 25 | 70.73 |
CC1NC(=S)N2CC2(CC1=O)C#C | C#CC12CC(=O)C(C)NC(=S)N1C2 | false | CCC12CC(C)C(C)CC(C)C1C2 | O=C1CNC(=S)N2CC2C1 | 194.259 | 53.0897 | -0.0902 | 2 | 1 | 23 | 32.11 |
NC1=C(Cl)C=C(CCNCC#N)N1 | N#CCNCCc1cc(Cl)c(N)[nH]1 | false | CCCCCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 198.657 | 52.4018 | 0.90598 | 3 | 3 | 24 | 77.63 |
OCC1CNC(=S)NC(C1)C1CC1 | OCC1CNC(=S)NC(C2CC2)C1 | false | CCC1CCC(C)CC(C2CC2)C1 | S=C1NCCCC(C2CC2)N1 | 200.307 | 55.4412 | 0.2413 | 2 | 3 | 29 | 44.29 |
CNS(=O)(=O)C#CC=CCC(C)O | CNS(=O)(=O)C#CC=CCC(C)O | true | CCC(C)(C)CCCCCC(C)C | 203.263 | 51.1933 | -0.1764 | 3 | 2 | 26 | 66.4 | |
CC=C(C=C)N1SC(N)=CC1=NN | C=CC(=CC)n1sc(N)cc1=NN | false | CCC(CC)C1CC(C)CC1CC | N=c1ccs[nH]1 | 196.279 | 56.6158 | 0.953 | 5 | 2 | 25 | 69.33 |
N=C1NC(COCC#C)=C(S1)N=O | C#CCOCc1[nH]c(=N)sc1N=O | false | CCCCCC1CC(C)CC1CC | N=c1[nH]ccs1 | 197.219 | 48.4684 | 1.10337 | 5 | 2 | 20 | 78.3 |
CCC1NC(=S)N2CC2(CN)C1O | CCC1NC(=S)N2CC2(CN)C1O | true | CCC1CC(C)C2CC2(CC)C1C | S=C1NCCC2CN12 | 201.295 | 54.3109 | -0.9729 | 3 | 3 | 28 | 61.29 |
CC12CC(O1)C1=C(SN=C1)C2C#C | C#CC1c2sncc2C2CC1(C)O2 | false | CCC1C2CCCC2C2CC1(C)C2 | c1nsc2c1C1CC(C2)O1 | 191.255 | 50.536 | 2.0936 | 3 | 0 | 22 | 22.12 |
NC1C(OC1=O)C1=C(SN=N1)C=C | C=Cc1snnc1C1OC(=O)C1N | false | CCC1CCCC1C1CC(C)C1C | O=C1CC(c2csnn2)O1 | 197.219 | 46.8084 | 0.1063 | 6 | 1 | 20 | 78.1 |
CC=C1COCS(=O)(=O)C=NOC1 | CC=C1COCS(=O)(=O)C=NOC1 | true | CCC1CCCCC(C)(C)CCC1 | C=C1COCS(=O)(=O)C=NOC1 | 205.235 | 47.9398 | 0.2951 | 5 | 0 | 24 | 64.96 |
C=COC1=CC2=NC=C(C=O)N2S1 | C=COc1cc2ncc(C=O)n2s1 | false | CCCC1CC2CCC(CC)C2C1 | c1cn2sccc2n1 | 194.215 | 49.2815 | 1.7306 | 5 | 0 | 19 | 43.6 |
CC(O)C(C1CCC1)S(=O)(=O)NO | CC(O)C(C1CCC1)S(=O)(=O)NO | true | CCC(C)(C)C(C(C)C)C1CCC1 | C1CCC1 | 209.267 | 46.6518 | -0.1555 | 4 | 3 | 28 | 86.63 |
CC1CN(C1)C(=S)NOC1(C)CC1 | CC1CN(C(=S)NOC2(C)CC2)C1 | false | CC1CC(C(C)CCC2(C)CC2)C1 | S=C(NOC1CC1)N1CCC1 | 200.307 | 55.1947 | 1.2967 | 2 | 1 | 29 | 24.5 |
CC=C1CCS(=O)(=O)C(C)=NNC1 | CC=C1CCS(=O)(=O)C(C)=NNC1 | true | CCC1CCCC(C)C(C)(C)CC1 | C=C1CCS(=O)(=O)C=NNC1 | 202.279 | 53.2725 | 0.6742 | 4 | 1 | 27 | 58.53 |
C=C1CC2C3C1N2CS(=O)(=O)C3=C | C=C1CC2C3C(=C)S(=O)(=O)CN2C13 | false | CC1CC2C3CC(C)(C)C(C)C2C13 | C=C1CC2C3C(=C)S(=O)(=O)CN2C13 | 197.259 | 49.5888 | 0.5149 | 3 | 0 | 24 | 37.38 |
OC1(COC1)C1C(NS1(=O)=O)C=C | C=CC1NS(=O)(=O)C1C1(O)COC1 | false | CCC1CC(C)(C)C1C1(C)CCC1 | O=S1(=O)NCC1C1COC1 | 205.235 | 45.5973 | -1.3961 | 4 | 2 | 24 | 75.63 |
COC1=C(C)OS(=O)(=O)CC(C)=C1 | COC1=C(C)OS(=O)(=O)CC(C)=C1 | true | CCC1CC(C)CC(C)(C)CC1C | O=S1(=O)CC=CC=CO1 | 204.247 | 48.3378 | 1.1706 | 4 | 0 | 25 | 52.6 |
CN(C)C1C=COC(C#C)S1(=O)=O | C#CC1OC=CC(N(C)C)S1(=O)=O | false | CCC1CCCC(C(C)C)C1(C)C | O=S1(=O)CC=COC1 | 201.247 | 49.2408 | -0.2079 | 4 | 0 | 24 | 46.61 |
OCCS(=O)(=O)N1CC=CC2CN12 | O=S(=O)(CCO)N1CC=CC2CN21 | false | CCCC(C)(C)C1CCCC2CC21 | C1=CC2CN2NC1 | 204.251 | 47.2126 | -1.2205 | 4 | 1 | 25 | 60.62 |
N=CN1C2=CSN=C2CCOC1=N | N=CN1C(=N)OCCc2nscc21 | false | CCC1C(C)CCCC2CCCC21 | N=C1Nc2csnc2CCO1 | 196.235 | 50.7594 | 1.06404 | 5 | 2 | 21 | 73.06 |
O=S1(=O)C2CC3C2OCC1C3C#C | C#CC1C2CC3C2OCC1S3(=O)=O | false | CCC1C2CC3C2CCC1C3(C)C | O=S1(=O)C2COC3C(C2)CC31 | 198.243 | 46.6658 | -0.1799 | 3 | 0 | 23 | 43.37 |
C=CC1OCC2=C(NC(=O)S2)C=C1 | C=CC1C=Cc2[nH]c(=O)sc2CO1 | false | CCC1CCC2CC(C)CC2CC1 | O=c1[nH]c2c(s1)COCC=C2 | 195.243 | 52.7477 | 1.5344 | 3 | 1 | 22 | 42.09 |
NC1=C2C=CC(Cl)=C(Cl)C2=C(N)N1 | Nc1[nH]c(N)c2c(Cl)c(Cl)ccc12 | false | CC1CCC2C(C)CC(C)C2C1C | c1ccc2c[nH]cc2c1 | 216.071 | 57.1435 | 2.6391 | 2 | 3 | 20 | 67.83 |
C=C(C=O)C1=NSC(=N)N1CC=O | C=C(C=O)c1nsc(=N)n1CC=O | false | CCCC1C(C)CCC1C(C)CC | N=c1[nH]cns1 | 197.219 | 47.1207 | -0.16493 | 6 | 1 | 20 | 75.81 |
CC1NNC(=S)NOCC(=C)C1=C | C=C1CONC(=S)NNC(C)C1=C | false | CC1CCCC(C)C(C)C(C)CC1 | C=C1CNNC(=S)NOCC1=C | 199.279 | 55.6991 | 0.4012 | 3 | 3 | 26 | 45.32 |
CC1=C(N2C=CN=C2)C(Cl)=CN1N | Cc1c(-n2ccnc2)c(Cl)cn1N | false | CC1CC(C)C(C2CCCC2)C1C | c1cn(-c2cc[nH]c2)cn1 | 196.641 | 51.4514 | 1.34942 | 4 | 1 | 22 | 48.77 |
CC(=O)C1=CSC2=C1CNC(=O)C2 | CC(=O)c1csc2c1CNC(=O)C2 | false | CC1CCC2C(CCC2C(C)C)C1 | O=C1Cc2sccc2CN1 | 195.243 | 49.8742 | 1.123 | 3 | 1 | 22 | 46.17 |
CC(C)C1=CS(=O)(=O)C2CN2C1C | CC(C)C1=CS(=O)(=O)C2CN2C1C | true | CC(C)C1CC(C)(C)C2CC2C1C | O=S1(=O)C=CCN2CC21 | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.15 |
CON1C(C=C)=CC(N)CS1(=O)=O | C=CC1=CC(N)CS(=O)(=O)N1OC | false | CCC1CC(C)CC(C)(C)C1CC | O=S1(=O)CCC=CN1 | 204.251 | 48.8902 | -0.4096 | 4 | 1 | 25 | 72.63 |
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