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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N#CCN1CC1C1CC2=NSC=C12 | N#CCN1CC1C1Cc2nscc21 | false | CCCC1CC1C1CC2CCCC21 | c1snc2c1C(C1CN1)C2 | 191.259 | 49.533 | 0.99058 | 4 | 0 | 22 | 39.69 |
CCOS(=O)(=O)NC=NC=CCO | CCOS(=O)(=O)NC=NC=CCO | true | CCCCCCCC(C)(C)CCC | 208.239 | 48.3993 | -0.6084 | 5 | 2 | 25 | 87.99 | |
OCCCN=C1CS(=O)(=O)C(=C)N1 | C=C1NC(=NCCCO)CS1(=O)=O | false | CCCCCC1CC(C)C(C)(C)C1 | C=C1NC(=N)CS1(=O)=O | 204.251 | 50.0673 | -0.7435 | 4 | 2 | 25 | 78.76 |
CCC1=C(CC2CN2C1)NC(N)=S | CCC1=C(NC(N)=S)CC2CN2C1 | false | CCC1CC2CC2CC1CC(C)C | C1=CCN2CC2C1 | 197.307 | 57.2161 | 0.5716 | 2 | 2 | 28 | 41.06 |
CN1NC(C(C)=C)C(=C)N(C)C1=S | C=C(C)C1NN(C)C(=S)N(C)C1=C | false | CC(C)C1CC(C)C(C)C(C)C1C | C=C1CNNC(=S)N1 | 197.307 | 59.0017 | 1.1115 | 2 | 1 | 28 | 18.51 |
COS(=O)(=O)C(=CC(C)CO)C#N | COS(=O)(=O)C(C#N)=CC(C)CO | false | CCC(C)CC(CC)C(C)(C)CC | 205.235 | 45.8746 | -0.00152 | 5 | 1 | 24 | 87.39 | |
OCC12CC1OS(=O)(=O)C1CN1C2 | O=S1(=O)OC2CC2(CO)CN2CC21 | false | CCC12CC3CC3C(C)(C)CC1C2 | O=S1(=O)OC2CC2CN2CC21 | 205.235 | 43.2896 | -1.2609 | 5 | 1 | 24 | 66.61 |
CC1C2CC(C2S(N)(=O)=O)C1C=C | C=CC1C(C)C2CC1C2S(N)(=O)=O | false | CCC1C(C)C2CC1C2C(C)(C)C | C1CC2CC1C2 | 201.291 | 51.3432 | 0.7315 | 2 | 1 | 28 | 60.16 |
CCC1CNN=CC(C1)S(C)(=O)=O | CCC1CNN=CC(S(C)(=O)=O)C1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NNCCCC1 | 204.295 | 53.5245 | 0.4049 | 4 | 1 | 29 | 58.53 |
OC1C(O)=CC2=CSC=C2C11CC1 | OC1=Cc2cscc2C2(CC2)C1O | false | CC1CC2CCCC2C2(CC2)C1C | C1=Cc2cscc2C2(C1)CC2 | 194.255 | 51.8436 | 2.0531 | 3 | 2 | 23 | 40.46 |
CC(NC(N)=S)C=C1NC(=O)C=C1 | CC(C=C1C=CC(=O)N1)NC(N)=S | false | CC(C)CC(C)CC1CCC(C)C1 | C=C1C=CC(=O)N1 | 197.263 | 54.7488 | -0.222 | 2 | 3 | 24 | 67.15 |
COC(C)C1NC(=O)C2=C1SC=N2 | COC(C)C1NC(=O)c2ncsc21 | false | CCC(C)C1CC(C)C2CCCC21 | O=C1NCc2scnc21 | 198.247 | 48.7922 | 0.9625 | 4 | 1 | 23 | 51.22 |
CC12CN(C3CC1C3C=C2)C(N)=S | CC12C=CC3C(CC31)N(C(N)=S)C2 | false | CC(C)C1CC2(C)CCC3C1CC32 | C1=CC2C3CC2C1CN3 | 194.303 | 56.1234 | 1.1264 | 1 | 1 | 27 | 29.26 |
C1CCNC2=CC(=CS2)C#CCC1 | C1#Cc2csc(c2)NCCCCC1 | false | C1CCCCC2CCC(CCC1)C2 | C1#Cc2csc(c2)NCCCCC1 | 191.299 | 58.1547 | 3.0855 | 2 | 1 | 26 | 12.03 |
NS(=O)(=O)C1CC2=C(O)NC=C2O1 | NS(=O)(=O)C1Cc2c(c[nH]c2O)O1 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1[nH]cc2c1CCO2 | 204.207 | 43.6847 | -0.7302 | 4 | 3 | 21 | 105.41 |
CC1(C)NCS(=O)(=O)CCOC1=O | CC1(C)NCS(=O)(=O)CCOC1=O | true | CC1CCCC(C)(C)CCC1(C)C | O=C1CNCS(=O)(=O)CCO1 | 207.251 | 46.8275 | -0.7163 | 5 | 1 | 26 | 72.47 |
CC(CC=NO)C(O)C1=CSN=C1 | CC(CC=NO)C(O)c1cnsc1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 200.263 | 51.1333 | 1.6627 | 5 | 2 | 25 | 65.71 |
C=NOC1CCC2(CNS2(=O)=O)O1 | C=NOC1CCC2(CNS2(=O)=O)O1 | true | CCCC1CCC2(CCC2(C)C)C1 | O=S1(=O)NCC12CCCO2 | 206.223 | 44.3945 | -0.6156 | 5 | 1 | 23 | 76.99 |
CCN=CN(N)CC=CS(O)(=O)=O | CCN=CN(N)CC=CS(=O)(=O)O | false | CCCCC(C)CCCC(C)(C)C | 207.255 | 50.615 | -0.3882 | 4 | 2 | 26 | 95.99 | |
CC1C2CCN=C(NC(=S)N12)C#C | C#CC1=NCCC2C(C)N2C(=S)N1 | false | CCC1CCCC2C(C)C2C(C)C1 | S=C1NC=NCCC2CN12 | 193.275 | 56.5747 | 0.369 | 2 | 1 | 24 | 27.4 |
CN1CCC2C3=NSC=C3C2(C)C1 | CN1CCC2c3nscc3C2(C)C1 | false | CC1CCC2C3CCCC3C2(C)C1 | c1snc2c1C1CNCCC21 | 194.303 | 54.321 | 1.8335 | 3 | 0 | 27 | 16.13 |
OC12COC1C1CC=NN1S2(=O)=O | O=S1(=O)N2N=CCC2C2OCC21O | false | CC1(C)C2CCCC2C2CCC21C | O=S1(=O)C2COC2C2CC=NN21 | 204.207 | 42.3456 | -1.5227 | 5 | 1 | 21 | 79.2 |
C#CC1=NC=C(S1)C12CC1NCC2 | C#Cc1ncc(C23CCNC2C3)s1 | false | CCC1CCC(C23CCCC2C3)C1 | c1ncc(C23CCNC2C3)s1 | 190.271 | 52.7517 | 1.1278 | 3 | 1 | 23 | 24.92 |
CCC1(C#C)C(C)=CN(O)S1(=O)=O | C#CC1(CC)C(C)=CN(O)S1(=O)=O | false | CCC1(CC)C(C)CC(C)C1(C)C | O=S1(=O)CC=CN1 | 201.247 | 48.1573 | 0.7068 | 3 | 1 | 24 | 57.61 |
CC1(O)CNCC1(N)C1=NC=NS1 | CC1(O)CNCC1(N)c1ncns1 | false | CC1(C)CCCC1(C)C1CCCC1 | c1nsc(C2CCNC2)n1 | 200.267 | 49.2679 | -0.9537 | 6 | 3 | 25 | 84.06 |
NC(=S)NCC#CC1=C(O)SN=C1 | NC(=S)NCC#Cc1cnsc1O | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 213.287 | 55.4449 | 0.0334 | 4 | 3 | 20 | 71.17 |
CC1C=NNC(=S)N2NCC3CC123 | CC1C=NNC(=S)N2NCC3CC132 | false | CC1CCCC(C)C23CC2CCC13 | S=C1NN=CCC23CC2CNN13 | 196.279 | 54.0694 | 0.0753 | 3 | 2 | 25 | 39.66 |
CC(C)C1=NSC2=C1C1CC2C1N | CC(C)c1nsc2c1C1CC2C1N | false | CC(C)C1CCC2C3CC(C3C)C12 | c1nsc2c1C1CC2C1 | 194.303 | 54.2774 | 2.1783 | 3 | 1 | 27 | 38.91 |
CC(=O)C(=O)CNN1CCS1(=O)=O | CC(=O)C(=O)CNN1CCS1(=O)=O | true | CC(C)C(C)CCC1CCC1(C)C | O=S1(=O)CCN1 | 206.223 | 44.1835 | -1.7055 | 5 | 1 | 23 | 83.55 |
CNC1=C(O)SC(N)=C1C(=O)C#C | C#CC(=O)c1c(N)sc(O)c1NC | false | CCC(C)C1C(C)CC(C)C1CC | c1ccsc1 | 196.231 | 53.1064 | 0.8935 | 5 | 3 | 21 | 75.35 |
CC1CC2(C1)CC(=C)C1=C2SC=N1 | C=C1CC2(CC(C)C2)c2scnc21 | false | CC1CC2(C1)CC(C)C1CCCC12 | C=C1CC2(CCC2)c2scnc21 | 191.299 | 55.841 | 3.2277 | 2 | 0 | 26 | 12.89 |
CCC(CC)C1=CSC2=C1NN=N2 | CCC(CC)c1csc2nn[nH]c12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2[nH]nnc2s1 | 195.291 | 55.0887 | 2.923 | 3 | 1 | 26 | 41.57 |
CC(CNC=O)C1=C(Cl)C=C(O)O1 | CC(CNC=O)c1oc(O)cc1Cl | false | CCCCC(C)C1CC(C)CC1C | c1ccoc1 | 203.625 | 47.8645 | 1.4881 | 3 | 2 | 23 | 62.47 |
CN1N2C3C(=C)OCC23CS1(=O)=O | C=C1OCC23CS(=O)(=O)N(C)N2C13 | false | CC1CCC23CC(C)(C)C(C)C2C13 | C=C1OCC23CS(=O)(=O)NN2C13 | 202.235 | 44.9998 | -0.8565 | 4 | 0 | 23 | 49.62 |
NCC(=C)N1C2COC2CNC1=S | C=C(CN)N1C(=S)NCC2OCC21 | false | CCC(C)C1C(C)CCC2CCC21 | S=C1NCC2OCC2N1 | 199.279 | 54.1621 | -0.5837 | 3 | 2 | 26 | 50.52 |
NC1=C2CC(=CC#N)C(O)C2=CS1 | N#CC=C1Cc2c(csc2N)C1O | false | CCCC1CC2C(C)CCC2C1C | C=C1Cc2cscc2C1 | 192.243 | 51.0912 | 1.36978 | 4 | 2 | 21 | 70.04 |
NCC(O)C1=CC=C(S1)C=CNO | NCC(O)c1ccc(C=CNO)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 200.263 | 52.2894 | 0.6897 | 5 | 4 | 25 | 78.51 |
CC(C(CO)C(=O)C#N)S(C)(=O)=O | CC(C(CO)C(=O)C#N)S(C)(=O)=O | true | CCC(C)C(CC)C(C)C(C)(C)C | 205.235 | 45.5016 | -0.87932 | 5 | 1 | 24 | 95.23 | |
NC(=S)NC1=COC(O1)C1(O)CC1 | NC(=S)NC1=COC(C2(O)CC2)O1 | false | CC(C)CC1CCC(C2(C)CC2)C1 | C1=COC(C2CC2)O1 | 202.235 | 48.1459 | -0.4837 | 4 | 3 | 23 | 76.74 |
CC12CNCCC1(N)CN2C(N)=S | CC12CNCCC1(N)CN2C(N)=S | true | CC(C)C1CC2(C)CCCCC12C | C1CC2CNC2CN1 | 200.311 | 56.3015 | -1.0049 | 3 | 3 | 29 | 67.31 |
COC1=C(C=NS1)C1=CN(O)C=C1 | COc1sncc1-c1ccn(O)c1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2cnsc2)c[nH]1 | 196.231 | 49.2765 | 1.8575 | 5 | 1 | 21 | 47.28 |
OC1C(NC2=C(SC=C12)C#C)C=O | C#Cc1scc2c1NC(C=O)C2O | false | CCC1CC2C(CC)CCC2C1C | c1scc2c1CCN2 | 193.227 | 50.6885 | 0.7558 | 4 | 2 | 20 | 49.33 |
C=CCC1=C2N(SC=C2C#N)C=N1 | C=CCc1ncn2scc(C#N)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2cncn2s1 | 189.243 | 51.685 | 1.99598 | 4 | 0 | 20 | 41.09 |
C=C1CNNC(=S)NCC(C=O)=C1 | C=C1C=C(C=O)CNC(=S)NNC1 | false | CCC1CCC(C)CCCC(C)C1 | C=C1C=CCNC(=S)NNC1 | 197.263 | 55.0261 | -0.3498 | 3 | 3 | 24 | 53.16 |
NC1=C(OCC2COCO2)SC=C1 | Nc1ccsc1OCC1COCO1 | false | CC1CCCC1CCC1CCCC1 | c1csc(OCC2COCO2)c1 | 201.247 | 49.9184 | 1.082 | 5 | 1 | 24 | 53.71 |
CNC(=S)NC1COCC1(O)C=C | C=CC1(O)COCC1NC(=S)NC | false | CCC(C)CC1CCCC1(C)CC | C1CCOC1 | 202.279 | 54.5472 | -0.6038 | 3 | 3 | 27 | 53.52 |
CC(C)(C)C1CCC(C#C)S1(=O)=O | C#CC1CCC(C(C)(C)C)S1(=O)=O | false | CCC1CCC(C(C)(C)C)C1(C)C | O=S1(=O)CCCC1 | 200.303 | 54.0178 | 1.6115 | 2 | 0 | 29 | 34.14 |
CC1(CO)CC2=C(CO)SC=C2O1 | CC1(CO)Cc2c(csc2CO)O1 | false | CCC1CCC2CC(C)(CC)CC12 | c1scc2c1CCO2 | 200.259 | 50.0646 | 0.9263 | 4 | 2 | 25 | 49.69 |
OCC1=C2C3C=NNCC3C2=CS1 | OCc1scc2c1C1C=NNCC21 | false | CCC1CCC2C3CCCCC3C12 | C1=NNCC2c3cscc3C12 | 194.259 | 52.2185 | 1.0102 | 4 | 2 | 23 | 44.62 |
CC1=CC(O)C(C(=C)C1)S(O)(=O)=O | C=C1CC(C)=CC(O)C1S(=O)(=O)O | false | CC1CC(C)C(C(C)(C)C)C(C)C1 | C=C1CC=CCC1 | 204.247 | 48.8574 | 0.5099 | 3 | 2 | 25 | 74.6 |
O=CNC1C2CC2S(=O)(=O)C1C#N | N#CC1C(NC=O)C2CC2S1(=O)=O | false | CCCC1C2CC2C(C)(C)C1CC | O=S1(=O)CCC2CC21 | 200.219 | 43.2035 | -1.18992 | 4 | 1 | 21 | 87.03 |
CNCC1=CCN(O)C(=S)N(N)C1 | CNCC1=CCN(O)C(=S)N(N)C1 | true | CCCC1CCC(C)C(C)C(C)C1 | S=C1NCC=CCN1 | 202.283 | 53.9936 | -0.7024 | 4 | 3 | 27 | 64.76 |
CC1(CN(NCCO1)C(N)=S)C#N | CC1(C#N)CN(C(N)=S)NCCO1 | false | CCC1(C)CCCCC(C(C)C)C1 | C1COCCNN1 | 200.267 | 51.4641 | -0.65092 | 4 | 2 | 25 | 74.31 |
CC1C2CC3CC2C1C1=C3SN=C1 | CC1C2CC3CC2C1c1cnsc13 | false | CC1C2CC3CC2C1C1CCCC31 | c1nsc2c1C1CC3CC2CC31 | 191.299 | 52.974 | 2.9998 | 2 | 0 | 26 | 12.89 |
CC(C)(C)C1=C2C=CC(N)C2=NS1 | CC(C)(C)c1snc2c1C=CC2N | false | CC1CCC2C1CCC2C(C)(C)C | C1=Cc2csnc2C1 | 194.303 | 56.7764 | 2.4672 | 3 | 1 | 27 | 38.91 |
COC(=C)S(=O)(=O)ON=C(C)C#C | C#CC(C)=NOS(=O)(=O)C(=C)OC | false | CCC(C)CCC(C)(C)C(C)CC | 203.219 | 48.0958 | 0.4595 | 5 | 0 | 22 | 64.96 | |
NS(=O)(=O)CC1(CCN1)C#CC#N | N#CC#CC1(CS(N)(=O)=O)CCN1 | false | CCCCC1(CC(C)(C)C)CCC1 | C1CNC1 | 199.235 | 46.7139 | -1.46602 | 4 | 2 | 22 | 95.98 |
CC=C(NC(=O)C1=NC=NS1)C=C | C=CC(=CC)NC(=O)c1ncns1 | false | CCC(CC)CC(C)C1CCCC1 | c1ncsn1 | 195.247 | 51.3292 | 1.3577 | 4 | 1 | 22 | 54.88 |
NC(=N)C1CC=CC1C1=CSN=C1 | N=C(N)C1CC=CC1c1cnsc1 | false | CC(C)C1CCCC1C1CCCC1 | C1=CC(c2cnsc2)CC1 | 193.275 | 54.0161 | 1.73877 | 3 | 2 | 24 | 62.76 |
NS(=O)(=O)C(=O)COCCC1CN1 | NS(=O)(=O)C(=O)COCCC1CN1 | true | CC(CCCCC1CC1)C(C)(C)C | C1CN1 | 208.239 | 45.3409 | -1.82 | 5 | 2 | 25 | 108.4 |
CC(=C)C(O)C1=CN=C(S1)C(O)=O | C=C(C)C(O)c1cnc(C(=O)O)s1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1cscn1 | 199.231 | 48.8471 | 1.4508 | 4 | 2 | 22 | 70.42 |
CNC1CC(O)C1(N)CS(O)(=O)=O | CNC1CC(O)C1(N)CS(=O)(=O)O | false | CCC1CC(C)C1(C)CC(C)(C)C | C1CCC1 | 210.255 | 46.8055 | -2.0757 | 5 | 4 | 27 | 112.65 |
CC1=C2NC(=S)N(N)CC2OC1=C | C=C1OC2CN(N)C(=S)NC2=C1C | false | CC1CC2CC(C)C(C)C2CC1C | C=C1C=C2NC(=S)NCC2O1 | 197.263 | 53.3401 | 0.2367 | 3 | 2 | 24 | 50.52 |
CC(C=O)=C(C)C(C#N)S(N)(=O)=O | CC(C=O)=C(C)C(C#N)S(N)(=O)=O | true | CCC(C)C(C)C(CC)C(C)(C)C | 202.235 | 46.9462 | -0.29762 | 4 | 1 | 23 | 101.02 | |
N=CNN=CC1=NC2=CSC=C2O1 | N=CNN=Cc1nc2cscc2o1 | false | CCCCCC1CC2CCCC2C1 | c1nc2cscc2o1 | 194.219 | 51.3994 | 1.41987 | 5 | 2 | 19 | 74.27 |
CC1=C(Cl)C(=NS1)C12CC1NN=C2 | Cc1snc(C23C=NNC2C3)c1Cl | false | CC1CCC(C23CCCC2C3)C1C | C1=NNC2CC12c1ccsn1 | 213.693 | 53.5717 | 1.70402 | 4 | 1 | 21 | 37.28 |
NN1CCC2N(C(=N)CC2=C)C1=S | C=C1CC(=N)N2C(=S)N(N)CCC12 | false | CC1CCC2C(C)CC(C)C2C1C | C=C1CC(=N)N2C(=S)NCCC12 | 196.279 | 55.2191 | 0.45847 | 3 | 2 | 25 | 56.35 |
NC(=N)OC1=C(C=O)N=C(S1)C#C | C#Cc1nc(C=O)c(OC(=N)N)s1 | false | CCC1CC(CC)C(CC(C)C)C1 | c1cscn1 | 195.203 | 47.9786 | 0.20917 | 5 | 2 | 18 | 89.06 |
CC1=C(N)SC2=C1C1CC(=O)C1C2 | Cc1c(N)sc2c1C1CC(=O)C1C2 | false | CC1CC2CC3C(C)CC3C2C1C | O=C1CC2c3ccsc3CC12 | 193.271 | 53.0274 | 1.86742 | 3 | 1 | 24 | 43.09 |
OC12C3CNC1C3OC1=NSC=C21 | OC12c3csnc3OC3C1CNC32 | false | CC12C3CCCC3CC3C1CCC32 | c1snc2c1C1C3CNC1C3O2 | 196.231 | 45.7075 | -0.3067 | 5 | 2 | 21 | 54.38 |
OCC1=CC(O)C2=C(C1)C(=O)SN2 | O=c1s[nH]c2c1CC(CO)=CC2O | false | CCC1CC(C)C2CCC(C)C2C1 | O=c1s[nH]c2c1CC=CC2 | 199.231 | 48.7723 | -0.0554 | 4 | 3 | 22 | 73.32 |
CC#CCC1OC(CS1(=O)=O)C#N | CC#CCC1OC(C#N)CS1(=O)=O | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)CCOC1 | 199.231 | 46.1278 | 0.06308 | 4 | 0 | 22 | 67.16 |
NC1CC1C12CC1N(OC2)C(N)=S | NC(=S)N1OCC2(C3CC3N)CC12 | false | CC(C)C1CCC2(C3CC3C)CC12 | C1CC1C12CONC1C2 | 199.279 | 51.4968 | -0.4169 | 3 | 2 | 26 | 64.51 |
CC#CC(=O)C1=C(SC(C)=C1)C=O | CC#CC(=O)c1cc(C)sc1C=O | false | CCCC(C)C1CC(C)CC1CC | c1ccsc1 | 192.239 | 52.224 | 2.07502 | 3 | 0 | 21 | 34.14 |
C=C1CC(OC2=NN=CS2)=CCO1 | C=C1CC(Oc2nncs2)=CCO1 | false | CC1CCCC(CC2CCCC2)C1 | C=C1CC(Oc2nncs2)=CCO1 | 196.231 | 48.329 | 1.7348 | 5 | 0 | 21 | 44.24 |
CC1=NSN=C1C1OC(=O)CC1N | Cc1nsnc1C1OC(=O)CC1N | false | CC1CC(C)C(C2CCCC2C)C1 | O=C1CCC(c2cnsn2)O1 | 199.235 | 46.0714 | 0.16182 | 6 | 1 | 22 | 78.1 |
CNC1=CC2=C(OC=C(C2)C=O)S1 | CNc1cc2c(s1)OC=C(C=O)C2 | false | CCC1CCC2CC(CC)CC2C1 | C1=COc2sccc2C1 | 195.243 | 52.3447 | 1.8075 | 4 | 1 | 22 | 38.33 |
CS(=O)(=O)C=C(N)C(=CC#N)C#C | C#CC(=CC#N)C(N)=CS(C)(=O)=O | false | CCCC(CC)C(C)CC(C)(C)C | 196.231 | 49.6432 | -0.08572 | 4 | 1 | 21 | 83.95 | |
CS(=O)(=O)C=C(NN=CCO)C=O | CS(=O)(=O)C=C(C=O)NN=CCO | false | CCCCCC(CC)CC(C)(C)C | 206.223 | 47.7043 | -1.361 | 6 | 2 | 23 | 95.83 | |
CNC1CC1CC1CN1S(N)(=O)=O | CNC1CC1CC1CN1S(N)(=O)=O | true | CCC1CC1CC1CC1C(C)(C)C | C1CC1CC1CN1 | 205.283 | 49.1729 | -1.1279 | 3 | 2 | 28 | 75.2 |
CNCC1=C(C)C2=C(NC(=O)C2)S1 | CNCc1sc2c(c1C)CC(=O)N2 | false | CCCC1CC2CC(C)CC2C1C | O=C1Cc2ccsc2N1 | 196.275 | 54.1534 | 1.27052 | 3 | 2 | 25 | 41.13 |
CC1C2(O)C=CC1(O)C2NC(N)=S | CC1C2(O)C=CC1(O)C2NC(N)=S | true | CC(C)CC1C2(C)CCC1(C)C2C | C1=CC2CC1C2 | 200.263 | 51.9127 | -1.1301 | 3 | 4 | 25 | 78.51 |
CCC1CC11CN(O)S(=O)(=O)NO1 | CCC1CC12CN(O)S(=O)(=O)NO2 | false | CCC1CC12CCC(C)(C)C(C)C2 | O=S1(=O)NCC2(CC2)ON1 | 208.239 | 42.762 | -0.3741 | 4 | 2 | 25 | 78.87 |
ON=C1CC(=CC#C)C2=C1C=CS2 | C#CC=C1CC(=NO)c2ccsc21 | false | CCCC1CC(CC)C2CCCC12 | C=C1CC(=N)c2ccsc21 | 189.239 | 54.0695 | 2.3467 | 3 | 1 | 20 | 32.59 |
CC1C2CN(C)S(=O)(=O)OC12C#C | C#CC12OS(=O)(=O)N(C)CC1C2C | false | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)NCC2CC2O1 | 201.247 | 46.8528 | -0.1689 | 3 | 0 | 24 | 46.61 |
CC1(C)OC2(CC2)CS(=O)(=O)C1O | CC1(C)OC2(CC2)CS(=O)(=O)C1O | true | CC1C(C)(C)CC2(CC2)CC1(C)C | O=S1(=O)CCOC2(CC2)C1 | 206.263 | 46.9226 | 0.061 | 4 | 1 | 27 | 63.6 |
CC1=CC2(C(O)C1C2O)S(C)(=O)=O | CC1=CC2(S(C)(=O)=O)C(O)C1C2O | false | CC1CC2(C(C)(C)C)C(C)C1C2C | C1=CC2CC1C2 | 204.247 | 46.8354 | -0.9187 | 4 | 2 | 25 | 74.6 |
CC1CN1C1CC1(O)CNC(N)=S | CC1CN1C1CC1(O)CNC(N)=S | true | CC(C)CCC1(C)CC1C1CC1C | C1CC1N1CC1 | 201.295 | 54.3109 | -0.9729 | 3 | 3 | 28 | 61.29 |
O=CC1OC2CNC(=S)NC3C2C13 | O=CC1OC2CNC(=S)NC3C1C23 | false | CCC1CC2CCC(C)CC3C1C23 | S=C1NCC2OCC3C(N1)C23 | 198.247 | 49.2294 | -0.955 | 3 | 2 | 23 | 50.36 |
CC(=N)NCC(CO)=CS(N)(=O)=O | CC(=N)NCC(=CS(N)(=O)=O)CO | false | CCC(CCC(C)C)CC(C)(C)C | 207.255 | 49.6794 | -1.26213 | 4 | 4 | 26 | 116.27 | |
O=C(C=CC#N)C1=NC(=CS1)C#N | N#CC=CC(=O)c1nc(C#N)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 189.199 | 45.9125 | 1.27726 | 5 | 0 | 16 | 77.54 |
NCCS(=O)(=O)N1CC2CC2(N)C1 | NCCS(=O)(=O)N1CC2CC2(N)C1 | true | CCCC(C)(C)C1CC2CC2(C)C1 | C1NCC2CC12 | 205.283 | 49.4396 | -1.6921 | 4 | 2 | 28 | 89.42 |
CC(O)C(C)C1NC(=S)NC1C=C | C=CC1NC(=S)NC1C(C)C(C)O | false | CCC1CC(C)CC1C(C)C(C)C | S=C1NCCN1 | 200.307 | 57.4872 | 0.4042 | 2 | 3 | 29 | 44.29 |
CNCC1=CS(=O)(=O)NC(CN)C1 | CNCC1=CS(=O)(=O)NC(CN)C1 | true | CCCC1CC(CC)CC(C)(C)C1 | O=S1(=O)C=CCCN1 | 205.283 | 51.5246 | -1.2599 | 4 | 3 | 28 | 84.22 |
NN=C1NC(=S)N(C=O)C(=C)C1=C | C=c1c(=NN)[nH]c(=S)n(C=O)c1=C | false | CCC1CC(C)C(CC)C(C)C1C | C=c1[nH]c(=S)[nH]c(=N)c1=C | 196.235 | 51.8096 | -1.82101 | 5 | 2 | 21 | 76.17 |
C=CCC1CC2(C1)CCNC(=S)N2 | C=CCC1CC2(CCNC(=S)N2)C1 | false | CCCC1CC2(CCCC(C)C2)C1 | S=C1NCCC2(CCC2)N1 | 196.319 | 58.6224 | 1.5791 | 1 | 2 | 29 | 24.06 |
CC1CC(O)C(CNNC(N)=S)C1 | CC1CC(O)C(CNNC(N)=S)C1 | true | CC(C)CCCC1CC(C)CC1C | C1CCCC1 | 203.311 | 55.8186 | -0.2688 | 3 | 4 | 30 | 70.31 |
COC=C1C2C(C)N2C2=CSN=C12 | COC=C1c2nscc2N2C(C)C12 | false | CCCC1C2CCCC2C2C(C)C12 | C=C1c2nscc2N2CC12 | 194.259 | 52.829 | 1.7211 | 4 | 0 | 23 | 25.13 |
CNC1C2OC3=C(C=C(S3)C#N)C12 | CNC1C2Oc3sc(C#N)cc3C12 | false | CCC1CC2CC3C(CC)C3C2C1 | c1cc2c(s1)OC1CC21 | 192.243 | 49.0387 | 1.06598 | 4 | 1 | 21 | 45.05 |
CC1(C#C)C2(CC2O)NCS1(=O)=O | C#CC1(C)C2(CC2O)NCS1(=O)=O | false | CCC1(C)C(C)(C)CCC12CC2C | O=S1(=O)CNC2(CC2)C1 | 201.247 | 47.5153 | -1.1428 | 4 | 2 | 24 | 66.4 |
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