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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC2=NC=C(COC(C)=C1)S2 | CC1=CC(C)Nc2ncc(s2)CO1 | false | CC1CCC2CCC(CC(C)C1)C2 | C1=COCc2cnc(s2)NC1 | 196.275 | 53.7447 | 2.3775 | 4 | 1 | 25 | 34.15 |
CC1NC2CS(=O)(=O)C3(C)CN3C12 | CC1NC2CS(=O)(=O)C3(C)CN3C12 | true | CC1CC2CC(C)(C)C3(C)CC3C12 | O=S1(=O)CC2NCC2N2CC21 | 202.279 | 49.0715 | -0.8245 | 4 | 1 | 27 | 49.18 |
NCC1=C(Cl)C(CCO)=NC(=N)N1 | N=c1nc(CCO)c(Cl)c(CN)[nH]1 | false | CCCC1CC(C)CC(CC)C1C | N=c1nccc[nH]1 | 202.645 | 48.1336 | -0.46393 | 4 | 4 | 24 | 98.78 |
CC1(O)C=NNC(=O)C2=C1C=NS2 | CC1(O)C=NNC(=O)c2sncc21 | false | CC1CCCC(C)(C)C2CCCC12 | O=C1NN=CCc2cnsc21 | 197.219 | 47.643 | 0.0798 | 5 | 2 | 20 | 74.58 |
CCC(N)C1CC2CC2NC(=S)N1 | CCC(N)C1CC2CC2NC(=S)N1 | true | CCC(C)C1CC(C)CC2CC2C1 | S=C1NCCC2CC2N1 | 199.323 | 57.4358 | 0.3486 | 2 | 3 | 30 | 50.08 |
CC=C(CON=CC#C)NC(N)=S | C#CC=NOCC(=CC)NC(N)=S | false | CCCCCCC(CC)CC(C)C | 197.263 | 56.9551 | 0.359 | 3 | 2 | 24 | 59.64 | |
NC1CC(O)(C1N)C1CS(=O)(=O)O1 | NC1CC(O)(C2CS(=O)(=O)O2)C1N | false | CC1CC(C)(C2CC(C)(C)C2)C1C | O=S1(=O)CC(C2CCC2)O1 | 208.239 | 44.1774 | -2.4956 | 6 | 3 | 25 | 115.64 |
C=C1C2CC2C(=O)C=NOS1(=O)=O | C=C1C2CC2C(=O)C=NOS1(=O)=O | true | CC1CCCC(C)(C)C(C)C2CC12 | C=C1C2CC2C(=O)C=NOS1(=O)=O | 201.203 | 44.2408 | 0.0511 | 5 | 0 | 20 | 72.8 |
N=C1NC=C(C=N1)C1NCS1(=O)=O | N=c1ncc(C2NCS2(=O)=O)c[nH]1 | false | CC1CCC(C2CCC2(C)C)CC1 | N=c1ncc(C2NCS2(=O)=O)c[nH]1 | 200.223 | 44.1059 | -1.13673 | 5 | 3 | 21 | 98.7 |
CC1CS(=O)(=O)C2CC1CCCO2 | CC1CS(=O)(=O)C2CC1CCCO2 | true | CC1CC(C)(C)C2CCCCC1C2 | O=S1(=O)CCC2CCCOC1C2 | 204.291 | 50.0318 | 1.1937 | 3 | 0 | 29 | 43.37 |
CC1=CNC(S1)=NN1C=CNC1=O | Cc1c[nH]c(=Nn2cc[nH]c2=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1[nH]ccn1N=c1[nH]ccs1 | 196.235 | 49.4204 | 0.23842 | 4 | 2 | 21 | 65.94 |
CCC1=C(C#C)C2=NSC=C2C1O | C#CC1=C(CC)C(O)c2csnc21 | false | CCC1C(C)C2CCCC2C1CC | C1=Cc2nscc2C1 | 191.255 | 53.1178 | 1.9869 | 3 | 1 | 22 | 33.12 |
O=CCC=C1CS(=O)(=O)OC2CC12 | O=CCC=C1CS(=O)(=O)OC2CC12 | true | CCCCC1CC(C)(C)CC2CC12 | C=C1CS(=O)(=O)OC2CC12 | 202.231 | 45.5308 | 0.2503 | 4 | 0 | 23 | 60.44 |
CC1=CC2(C=CNS2(=O)=O)C(O)C1 | CC1=CC2(C=CNS2(=O)=O)C(O)C1 | true | CC1CC(C)C2(CCCC2(C)C)C1 | O=S1(=O)NC=CC12C=CCC2 | 201.247 | 48.3073 | -0.1172 | 3 | 2 | 24 | 66.4 |
O=CCCC(NC=O)C1=NC=CS1 | O=CCCC(NC=O)c1nccs1 | false | CCCCC(CCC)C1CCCC1 | c1cscn1 | 198.247 | 49.3527 | 0.9093 | 4 | 1 | 23 | 59.06 |
CC1(O)CC11N=C(N)C=CS1(=O)=O | CC1(O)CC12N=C(N)C=CS2(=O)=O | false | CC1CCC(C)(C)C2(C1)CC2(C)C | O=S1(=O)C=CC=NC12CC2 | 202.235 | 47.654 | -0.8633 | 5 | 2 | 23 | 92.75 |
CON=C1N2CC2C2=C1SN=C2C | CON=C1c2snc(C)c2C2CN12 | false | CCCC1C2CC2C2C(C)CCC12 | N=C1c2sncc2C2CN12 | 195.247 | 49.844 | 1.12982 | 4 | 0 | 22 | 37.49 |
CC12CON=CC3=CSC=C3C1N2 | CC12CON=Cc3cscc3C1N2 | false | CC12CCCCC3CCCC3C1C2 | C1=NOCC2NC2c2cscc21 | 194.259 | 52.1467 | 1.5152 | 4 | 1 | 23 | 43.53 |
CC1NC2CCS(=O)(=O)C3OC2C13 | CC1NC2CCS(=O)(=O)C3OC2C13 | true | CC1CC2CCC(C)(C)C3CC2C13 | O=S1(=O)CCC2NCC3C2OC31 | 203.263 | 46.9405 | -0.4937 | 4 | 1 | 26 | 55.4 |
CCC1=CSC(C)=C1C(=NO)C#C | C#CC(=NO)c1c(CC)csc1C | false | CCC(CC)C1C(C)CCC1CC | c1ccsc1 | 193.271 | 55.5905 | 2.43042 | 3 | 1 | 24 | 32.59 |
CS(=O)(=O)C(=O)N=C(CO)N1CC1 | CS(=O)(=O)C(=O)N=C(CO)N1CC1 | true | CCC(CC(C)C(C)(C)C)C1CC1 | C1CN1 | 206.223 | 46.3336 | -1.1426 | 4 | 1 | 23 | 86.81 |
CC1(C)C2OC3C2NC(=S)NCC13 | CC1(C)C2CNC(=S)NC3C2OC31 | false | CC1CCC2C3CC(C3C1)C2(C)C | S=C1NCC2CC3OC2C3N1 | 198.291 | 53.4564 | 0.2561 | 2 | 2 | 27 | 33.29 |
OCC1CS(=O)(=O)OCCN=CN1 | O=S1(=O)CC(CO)NC=NCCO1 | false | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CCNC=NCCO1 | 208.239 | 47.1073 | -1.6748 | 6 | 2 | 25 | 87.99 |
O=C1C2CS(=O)(=O)C3CC(=O)C2C13 | O=C1CC2C3C(=O)C(CS2(=O)=O)C13 | false | CC1CC2C3C(C)C(CC2(C)C)C13 | O=C1CC2C3C(=O)C(CS2(=O)=O)C13 | 200.215 | 42.6758 | -0.8125 | 4 | 0 | 21 | 68.28 |
NC(=S)NOC1CC1OC=CC#N | N#CC=COC1CC1ONC(N)=S | false | CCCCCC1CC1CCC(C)C | C1CC1 | 199.235 | 49.0371 | -0.05402 | 4 | 2 | 22 | 80.3 |
CC1(OCCCO1)C1=NSC(=O)N1 | CC1(c2nsc(=O)[nH]2)OCCCO1 | false | CC1CCC(C2(C)CCCCC2)C1 | O=c1[nH]c(C2OCCCO2)ns1 | 202.235 | 46.6077 | 0.441 | 5 | 1 | 23 | 64.21 |
ON=CC=CC1NN=CCS1(=O)=O | O=S1(=O)CC=NNC1C=CC=NO | false | CCCCCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 203.223 | 48.621 | -0.6675 | 6 | 2 | 22 | 91.12 |
COC(C=C)C(O)C1=C(N)N=CS1 | C=CC(OC)C(O)c1scnc1N | false | CCC(CC)C(C)C1CCCC1C | c1cscn1 | 200.263 | 52.4802 | 0.9597 | 5 | 2 | 25 | 68.37 |
CC1C=CC2=C(Cl)C(=O)OC(N)=C12 | CC1C=Cc2c1c(N)oc(=O)c2Cl | false | CC1CC(C)C2C(C)CCC2C1C | O=c1cc2c(co1)CC=C2 | 197.621 | 51.8494 | 2.0057 | 3 | 1 | 21 | 56.23 |
NC1CC=COC(=C)NS(=O)(=O)C1 | C=C1NS(=O)(=O)CC(N)CC=CO1 | false | CC1CCCCC(C)CC(C)(C)C1 | C=C1NS(=O)(=O)CCCC=CO1 | 204.251 | 48.8799 | -0.3617 | 4 | 2 | 25 | 81.42 |
CC=NNC(=O)CC1=C(N)SC=C1 | CC=NNC(=O)Cc1ccsc1N | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 197.263 | 54.7441 | 0.9947 | 4 | 2 | 24 | 67.48 |
CCNC1CS(=O)(=O)C1N(C)N=C | C=NN(C)C1C(NCC)CS1(=O)=O | false | CCCC1CC(C)(C)C1C(C)CC | O=S1(=O)CCC1 | 205.283 | 52.3515 | -0.7336 | 5 | 1 | 28 | 61.77 |
CNC1=C(C)C(=O)OC2=C1SC=N2 | CNc1c(C)c(=O)oc2ncsc12 | false | CCC1C(C)C(C)CC2CCCC21 | O=c1ccc2scnc2o1 | 196.231 | 52.4397 | 1.59962 | 5 | 1 | 21 | 55.13 |
CCOC1CC1C=CS(=O)(=O)C#N | CCOC1CC1C=CS(=O)(=O)C#N | true | CCCC1CC1CCC(C)(C)CC | C1CC1 | 201.247 | 47.1938 | 0.82098 | 4 | 0 | 24 | 67.16 |
OC1C2N(O)C(=S)NC2=CC11CC1 | OC1C2C(=CC13CC3)NC(=S)N2O | false | CC1CC2CC3(CC3)C(C)C2C1C | S=C1NC2=CC3(CC3)CC2N1 | 198.247 | 48.904 | -0.0271 | 3 | 3 | 23 | 55.73 |
CC(C)N(NC=N)C1=CC(Cl)=CN1 | CC(C)N(NC=N)c1cc(Cl)c[nH]1 | false | CCCC(C(C)C)C1CCC(C)C1 | c1cc[nH]c1 | 200.673 | 55.3371 | 1.99457 | 2 | 3 | 26 | 54.91 |
NN1C(CCC(O)S1(=O)=O)=CCO | NN1C(=CCO)CCC(O)S1(=O)=O | false | CCCC1CCC(C)C(C)(C)C1C | C=C1CCCS(=O)(=O)N1 | 208.239 | 45.3558 | -1.5197 | 5 | 3 | 25 | 103.86 |
CCN1CCNNS(=O)(=O)C=CC1 | CCN1CC=CS(=O)(=O)NNCC1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=CCNCCNN1 | 205.283 | 51.3122 | -0.7404 | 4 | 2 | 28 | 61.44 |
NC1=NSC2=NSC(OCC=C)=C12 | C=CCOc1snc2snc(N)c12 | false | CCCCC1CCC2CCC(C)C12 | c1nsc2nscc12 | 213.287 | 55.3964 | 1.8998 | 6 | 1 | 20 | 61.03 |
CC=NOC(=O)NC1=C(O)C=CS1 | CC=NOC(=O)Nc1sccc1O | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 200.219 | 50.2535 | 2.0079 | 5 | 2 | 21 | 70.92 |
C=C(NC(=S)NC(=O)C#C)C1CC1 | C#CC(=O)NC(=S)NC(=C)C1CC1 | false | CCC(C)CC(C)CC(C)C1CC1 | C1CC1 | 194.259 | 54.5734 | 0.534 | 2 | 2 | 23 | 41.13 |
C=NN=C1OC2CC1S(=O)(=O)C=C2 | C=NN=C1OC2C=CS(=O)(=O)C1C2 | false | CCCC1CC2CCC(C)(C)C1C2 | N=C1OC2C=CS(=O)(=O)C1C2 | 200.219 | 48.3218 | 0.1001 | 5 | 0 | 21 | 68.09 |
CC1=CCC2CCC2OS(=O)(=O)C1 | CC1=CCC2CCC2OS(=O)(=O)C1 | true | CC1CCC2CCC2CC(C)(C)C1 | O=S1(=O)CC=CCC2CCC2O1 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
CN1CS(=O)(=O)OC23CC2CCC13 | CN1CS(=O)(=O)OC23CC2CCC13 | true | CC1CC(C)(C)CC23CC2CCC13 | O=S1(=O)CNC2CCC3CC32O1 | 203.263 | 46.4948 | 0.1568 | 4 | 0 | 26 | 46.61 |
CC1ON=CC2=CSC=C2C1=CO | CC1ON=Cc2cscc2C1=CO | false | CCC1C(C)CCCC2CCCC21 | C=C1CON=Cc2cscc21 | 195.243 | 53.0658 | 2.3996 | 4 | 1 | 22 | 41.82 |
CN(C)C(=O)C(=O)N1C=CSC1=O | CN(C)C(=O)C(=O)n1ccsc1=O | false | CC(C)C(C)C(C)C1CCCC1C | O=c1[nH]ccs1 | 200.219 | 47.8995 | -0.3618 | 5 | 0 | 21 | 59.38 |
CC=C(CCC1CC1)S(=O)(=O)CO | CC=C(CCC1CC1)S(=O)(=O)CO | true | CCC(CCC1CC1)C(C)(C)CC | C1CC1 | 204.291 | 51.7206 | 1.445 | 3 | 1 | 29 | 54.37 |
OCC=C1CS(=O)(=O)C=CNC1=O | O=C1NC=CS(=O)(=O)CC1=CCO | false | CCCC1CC(C)(C)CCCC1C | C=C1CS(=O)(=O)C=CNC1=O | 203.219 | 46.2383 | -1.0791 | 4 | 2 | 22 | 83.47 |
CC(CS(=O)(=O)NO)C1(CN)CN1 | CC(CS(=O)(=O)NO)C1(CN)CN1 | true | CCC(C)(C)CC(C)C1(CC)CC1 | C1CN1 | 209.271 | 47.6611 | -1.7682 | 5 | 4 | 28 | 114.36 |
CC=CCS(=O)(=O)OC1C(O)C1O | CC=CCS(=O)(=O)OC1C(O)C1O | true | CCCCC(C)(C)CC1C(C)C1C | C1CC1 | 208.235 | 45.4874 | -0.9871 | 5 | 2 | 25 | 83.83 |
NC1=C(CC=CNC(=S)N1O)C#N | N#CC1=C(N)N(O)C(=S)NC=CC1 | false | CCC1CCCCC(C)C(C)C1C | S=C1NC=CCC=CN1 | 196.235 | 49.9426 | 0.16338 | 4 | 3 | 21 | 85.31 |
CNS(=O)(=O)OCC1(C)OCC1C | CNS(=O)(=O)OCC1(C)OCC1C | true | CCC(C)(C)CCC1(C)CCC1C | C1COC1 | 209.267 | 47.4525 | -0.1078 | 4 | 1 | 28 | 64.63 |
ClC1=COC2=C1C1COC2ON=C1 | Clc1coc2c1C1C=NOC2OC1 | false | CC1CCC2C3CCCC(CC3)C12 | C1=NOC2OCC1c1ccoc12 | 199.593 | 44.729 | 2.0614 | 4 | 0 | 19 | 43.96 |
NC(=S)N1C(=O)CC2=NC(=O)C=C12 | NC(=S)N1C(=O)CC2=NC(=O)C=C21 | false | CC1CC2CC(C)C(C(C)C)C2C1 | O=C1C=C2NC(=O)CC2=N1 | 195.203 | 48.7734 | -0.6726 | 3 | 1 | 18 | 75.76 |
CCN(CC(=C)C#N)C1=CSN=C1 | C=C(C#N)CN(CC)c1cnsc1 | false | CCC(C)CC(CC)C1CCCC1 | c1cnsc1 | 193.275 | 54.754 | 2.04918 | 4 | 0 | 24 | 39.92 |
CC1=C2CC=CC2N2CS(=O)(=O)C12 | CC1=C2CC=CC2N2CS(=O)(=O)C12 | true | CC1C2CCCC2C2CC(C)(C)C12 | O=S1(=O)CN2C3C=CCC3=CC21 | 197.259 | 49.6588 | 0.659 | 3 | 0 | 24 | 37.38 |
OCC(C=C)C1=CNCCS1(=O)=O | C=CC(CO)C1=CNCCS1(=O)=O | false | CCC(CC)C1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 203.263 | 50.6453 | -0.3597 | 4 | 2 | 26 | 66.4 |
C=C1CNC2=NSN=C2N2CC2C1 | C=C1CNc2nsnc2N2CC2C1 | false | CC1CCC2CCCC2C2CC2C1 | C=C1CNc2nsnc2N2CC2C1 | 194.263 | 53.2897 | 1.0985 | 5 | 1 | 23 | 40.82 |
CC1=C(N)C(C#C)=C(S1)C(N)CO | C#Cc1c(C(N)CO)sc(C)c1N | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 196.275 | 55.4176 | 0.61212 | 4 | 3 | 25 | 72.27 |
CCOC(=C)NS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)NC(=C)OCC | false | CCCCC(C)(C)CC(C)CCC | 205.239 | 50.8625 | 0.0574 | 5 | 1 | 24 | 80.12 | |
CC1CC(N2CCC2)S(=O)(=O)CO1 | CC1CC(N2CCC2)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C2CCC2)C1 | O=S1(=O)COCCC1N1CCC1 | 205.279 | 48.9288 | 0.1993 | 4 | 0 | 28 | 46.61 |
CN(O)S(=O)(=O)NCCC(=C)C#N | C=C(C#N)CCNS(=O)(=O)N(C)O | false | CCC(C)CCCC(C)(C)C(C)C | 205.239 | 45.842 | -0.38832 | 4 | 2 | 24 | 93.43 | |
CC1=CCCC2=CC(N)=C(S2)C#C1 | CC1=CCCc2cc(N)c(s2)C#C1 | false | CC1CCCC2CC(C)C(CC1)C2 | C1#Cc2ccc(s2)CCC=C1 | 189.283 | 57.6874 | 2.5743 | 2 | 1 | 24 | 26.02 |
CCC#CS(=O)(=O)C#CC=CCO | CCC#CS(=O)(=O)C#CC=CCO | true | CCCCCCC(C)(C)CCCC | 198.243 | 50.9886 | 0.2815 | 3 | 1 | 23 | 54.37 | |
OC1=CN=NC2=C1OC1=CSC=C21 | Oc1cnnc2c1oc1cscc12 | false | CC1CCCC2C1CC1CCCC12 | c1cc2oc3cscc3c2nn1 | 192.199 | 48.8518 | 2.1431 | 5 | 1 | 17 | 59.15 |
CN(CC(=C)N1SC=NC1=O)C=N | C=C(CN(C)C=N)n1scnc1=O | false | CCC(C)CC(C)C1CCCC1C | O=c1ncs[nH]1 | 198.251 | 53.1177 | 0.31437 | 5 | 1 | 23 | 61.98 |
NN1C=C(Cl)C2=C1N(NCC2)C=O | Nn1cc(Cl)c2c1N(C=O)NCC2 | false | CCC1CCCC2C(C)CC(C)C12 | c1cc2c([nH]1)NNCC2 | 200.629 | 49.8421 | -0.1212 | 4 | 2 | 22 | 63.29 |
CCNCC1=CC2=C(N1)C(=O)NS2 | CCNCc1cc2s[nH]c(=O)c2[nH]1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1[nH]sc2cc[nH]c12 | 197.263 | 54.1771 | 1.0272 | 3 | 3 | 24 | 60.68 |
O=C1OC2=C(S1)N1C3CCC2CC13 | O=c1oc2c(s1)N1C3CCC2CC31 | false | CC1CC2C3CCC4C(C3)C4C2C1 | O=c1oc2c(s1)N1C3CCC2CC31 | 195.243 | 49.502 | 1.5396 | 4 | 0 | 22 | 33.22 |
CC1C2C3CC1CC23S(=O)(=O)CO | CC1C2CC3C1C3(S(=O)(=O)CO)C2 | false | CCC(C)(C)C12CC3CC1C2C3C | C1C2CC3C1C3C2 | 202.275 | 47.6046 | 0.3955 | 3 | 1 | 27 | 54.37 |
NS(=O)(=O)C1=NNC=C(OC1)C=O | NS(=O)(=O)C1=NNC=C(C=O)OC1 | false | CCC1CCCC(C(C)(C)C)CC1 | C1=COCC=NN1 | 205.195 | 43.7769 | -1.7515 | 6 | 2 | 20 | 110.85 |
CCC1=C2C(CO1)CN(N)S2(=O)=O | CCC1=C2C(CO1)CN(N)S2(=O)=O | true | CCC1CCC2CC(C)C(C)(C)C12 | O=S1(=O)NCC2COC=C21 | 204.251 | 46.5722 | -0.2265 | 4 | 1 | 25 | 72.63 |
S=C1NCCCCC2=NC=CN2N1 | S=C1NCCCCc2nccn2N1 | false | CC1CCCCCC2CCCC2C1 | S=C1NCCCCc2nccn2N1 | 196.279 | 55.1264 | 0.6374 | 3 | 2 | 25 | 41.88 |
CCN=C1NC(=S)NC(=CC)C=C1 | CC=C1C=CC(=NCC)NC(=S)N1 | false | CCCC1CCC(CC)CC(C)C1 | C=C1C=CC(=N)NC(=S)N1 | 195.291 | 59.7424 | 1.3425 | 2 | 2 | 26 | 36.42 |
CC1=CC2CC(O1)S(=O)(=O)C(C)=C2 | CC1=CC2C=C(C)S(=O)(=O)C(C2)O1 | false | CC1CC2CC(C)C(C)(C)C(C1)C2 | O=S1(=O)C=CC2C=COC1C2 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
CN1N(C2C(C#N)C2C1=N)C(N)=S | CN1C(=N)C2C(C#N)C2N1C(N)=S | false | CCC1C2C(C)C(C)C(C(C)C)C12 | N=C1NNC2CC12 | 195.251 | 50.4951 | -0.49215 | 3 | 2 | 22 | 80.14 |
CC12CC(NS1(=O)=O)C1C(O)C1C2 | CC12CC(NS1(=O)=O)C1C(O)C1C2 | true | CC1C2CC3(C)CC(CC3(C)C)C12 | O=S1(=O)NC2CC1CC1CC12 | 203.263 | 46.4693 | -0.5526 | 3 | 2 | 26 | 66.4 |
CC1COC(N)=CS(=O)(=O)NC1=O | CC1COC(N)=CS(=O)(=O)NC1=O | true | CC1CCC(C)C(C)CC(C)(C)C1 | O=C1CCOC=CS(=O)(=O)N1 | 206.223 | 44.4489 | -1.1437 | 5 | 2 | 23 | 98.49 |
NC1CN2C(=NC3=C2C=NS3)C1=C | C=C1c2nc3sncc3n2CC1N | false | CC1CC2C3CCCC3CC2C1C | C=C1CCn2c1nc1sncc12 | 192.247 | 52.4144 | 0.8469 | 5 | 1 | 21 | 56.73 |
CN1CCOC=CCN(C)S1(=O)=O | CN1CC=COCCN(C)S1(=O)=O | false | CC1CCCCCCC(C)C1(C)C | O=S1(=O)NCC=COCCN1 | 206.267 | 49.2718 | -0.3613 | 3 | 0 | 27 | 49.85 |
OS(=O)(=O)C1N(C=N)C2=COC=C12 | N=CN1c2cocc2C1S(=O)(=O)O | false | CCC1C2CCCC2C1C(C)(C)C | c1occ2c1CN2 | 202.191 | 44.2603 | 0.59307 | 4 | 2 | 19 | 94.6 |
O=C1OC2CNS(=O)(=O)NC12C#C | C#CC12NS(=O)(=O)NCC1OC2=O | false | CCC12CC(C)(C)CCC1CC2C | O=C1OC2CNS(=O)(=O)NC12 | 202.191 | 41.5022 | -2.2786 | 4 | 2 | 19 | 84.5 |
OC1CC=CS(=O)(=O)C2NN=CC12 | O=S1(=O)C=CCC(O)C2C=NNC21 | false | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)C=CCCC2C=NNC21 | 202.235 | 47.5893 | -0.7892 | 5 | 2 | 23 | 78.76 |
CC1=NN=C2C=CSN2C1=CC=O | CC1=NN=C2C=CSN2C1=CC=O | true | CCCC1C(C)CCC2CCCC21 | C=C1C=NN=C2C=CSN12 | 193.231 | 53.261 | 1.3347 | 5 | 0 | 20 | 45.03 |
CC(CO)S(=O)(=O)C1CC(=C)CO1 | C=C1COC(S(=O)(=O)C(C)CO)C1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | C=C1CCOC1 | 206.263 | 48.9646 | 0.0846 | 4 | 1 | 27 | 63.6 |
CC(=C)C12CC1S(=O)(=O)NC2C=C | C=CC1NS(=O)(=O)C2CC12C(=C)C | false | CCC1CC(C)(C)C2CC12C(C)C | O=S1(=O)NCC2CC21 | 199.275 | 51.6925 | 0.8088 | 2 | 1 | 26 | 46.17 |
N#CCOC1=NSC(=N1)C1COC1 | N#CCOc1nsc(C2COC2)n1 | false | CCCCC1CCC(C2CCC2)C1 | c1nsc(C2COC2)n1 | 197.219 | 44.577 | 0.55428 | 6 | 0 | 20 | 68.03 |
O=S(=O)(NCC1=NNC2CC12)C#N | N#CS(=O)(=O)NCC1=NNC2CC12 | false | CCC(C)(C)CCC1CCC2CC12 | C1=NNC2CC12 | 200.223 | 45.0012 | -1.26542 | 5 | 2 | 21 | 94.35 |
ClC1=CN=C2C(=C1)C1CC2(C1)C#C | C#CC12CC(C1)c1cc(Cl)cnc12 | false | CCC12CC(C1)C1CC(C)CCC12 | c1cnc2c(c1)C1CC2C1 | 189.645 | 51.733 | 2.497 | 1 | 0 | 21 | 12.89 |
CC1CC(C1CN)C1=NSC(=O)O1 | CC1CC(c2nsc(=O)o2)C1CN | false | CCC1C(C)CC1C1CCC(C)C1 | O=c1oc(C2CCC2)ns1 | 200.263 | 49.7164 | 0.7946 | 5 | 1 | 25 | 69.12 |
ClC1=CN=C2CCNC(=O)N2C1=O | O=C1NCCc2ncc(Cl)c(=O)n21 | false | CC1CCC2CCCC(C)C2C1C | O=C1NCCc2nccc(=O)n21 | 199.597 | 46.0077 | 0.0105 | 4 | 1 | 19 | 63.99 |
OC1CCC(O)CC2=CC=C(C1)S2 | OC1CCC(O)Cc2ccc(s2)C1 | false | CC1CCC(C)CC2CCC(C1)C2 | c1cc2sc1CCCCCC2 | 198.287 | 52.9746 | 1.3487 | 3 | 2 | 27 | 40.46 |
NCC1C=CC(N2CC12)S(O)(=O)=O | NCC1C=CC(S(=O)(=O)O)N2CC12 | false | CCC1CCC(C(C)(C)C)C2CC12 | C1=CCN2CC2C1 | 204.251 | 47.515 | -0.9708 | 4 | 2 | 25 | 83.4 |
O=CC1=NN=C(CNC2CCC2)S1 | O=Cc1nnc(CNC2CCC2)s1 | false | CCC1CCC(CCC2CCC2)C1 | c1nnc(CNC2CCC2)s1 | 197.263 | 49.7752 | 0.9927 | 5 | 1 | 24 | 54.88 |
CN(CC(C)(O)C1=NC=CS1)C=O | CN(C=O)CC(C)(O)c1nccs1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1cscn1 | 200.263 | 50.3788 | 0.4388 | 4 | 1 | 25 | 53.43 |
CCOC1=C(O)C(OCC=C)=NS1 | C=CCOc1nsc(OCC)c1O | false | CCCCC1CCC(CCC)C1C | c1cnsc1 | 201.247 | 50.6398 | 1.8122 | 5 | 1 | 24 | 51.58 |
OC1C2OC2CCC2NC(=S)NC12 | OC1C2NC(=S)NC2CCC2OC21 | false | CC1CC2CCC3CC3C(C)C2C1 | S=C1NC2CCC3OC3CC2N1 | 200.263 | 50.3472 | -0.8766 | 3 | 3 | 25 | 56.82 |
CC#CC1CC(C)C2=C1SC=C2N | CC#CC1CC(C)c2c(N)csc21 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2c(s1)CCC2 | 191.299 | 57.9544 | 2.9444 | 2 | 1 | 26 | 26.02 |
CC1(N)C2CC1N=C(NC(N)=S)O2 | CC1(N)C2CC1OC(NC(N)=S)=N2 | false | CC(C)CC1CC2CC(C1)C2(C)C | C1=NC2CC(C2)O1 | 200.267 | 53.2265 | -0.9359 | 4 | 3 | 25 | 85.66 |
CC(C)(N)C12CNC1CNS2(=O)=O | CC(C)(N)C12CNC1CNS2(=O)=O | true | CC(C)(C)C12CCC1CCC2(C)C | O=S1(=O)NCC2NCC21 | 205.283 | 49.7106 | -1.6327 | 4 | 3 | 28 | 84.22 |
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