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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1C2=C(CC(=O)C1=C)SC(=O)S2 | C=C1C(=C)c2sc(=O)sc2CC1=O | false | CC1CC2CC(C)C(C)C(C)C2C1 | C=C1C(=C)c2sc(=O)sc2CC1=O | 210.279 | 55.351 | 1.8644 | 4 | 0 | 19 | 34.14 |
CC(=C)CN(C=N)C1=C(Cl)C=NO1 | C=C(C)CN(C=N)c1oncc1Cl | false | CCC(CC(C)C)C1CCCC1C | c1cnoc1 | 199.641 | 52.4567 | 2.31757 | 3 | 1 | 23 | 53.12 |
ONS(=O)(=O)CC#CC1CC(O)C1 | O=S(=O)(CC#CC1CC(O)C1)NO | false | CCC(C)(C)CCCC1CC(C)C1 | C1CCC1 | 205.235 | 45.2158 | -0.9307 | 4 | 3 | 24 | 86.63 |
CON=C1SC(=CN1C)C1CCO1 | CON=c1sc(C2CCO2)cn1C | false | CCCC1CC(C2CCC2)CC1C | N=c1[nH]cc(C2CCO2)s1 | 200.263 | 49.172 | 1.0101 | 5 | 0 | 25 | 35.75 |
CC(O)(CO)C1=C(N)SC=C1C=O | CC(O)(CO)c1c(C=O)csc1N | false | CCC1CCC(C)C1C(C)(C)CC | c1ccsc1 | 201.247 | 50.7755 | 0.3426 | 5 | 3 | 24 | 83.55 |
CC1ONC(=S)N(C1C)N(C)C=O | CC1ONC(=S)N(N(C)C=O)C1C | false | CCC(C)C1C(C)CCC(C)C1C | S=C1NCCON1 | 203.267 | 51.4087 | -0.1117 | 3 | 1 | 26 | 44.81 |
CC(C)(CC(=C)C1=CSN=C1)C#N | C=C(CC(C)(C)C#N)c1cnsc1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1cnsc1 | 192.287 | 55.159 | 3.09618 | 3 | 0 | 25 | 36.68 |
CC(C)(C)N1C(=O)C2NC2S1(=O)=O | CC(C)(C)N1C(=O)C2NC2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C(C)(C)C | O=C1NS(=O)(=O)C2NC12 | 204.251 | 46.2305 | -0.7452 | 4 | 1 | 25 | 76.39 |
NNC(=S)N1C=NC=C1C=CC=C | C=CC=Cc1cncn1C(=S)NN | false | CCCCC1CCCC1C(C)CC | c1c[nH]cn1 | 194.263 | 56.7771 | 0.6786 | 4 | 2 | 23 | 55.87 |
CCC12OCC1OCC(O)S2(=O)=O | CCC12OCC1OCC(O)S2(=O)=O | true | CCC12CCC1CCC(C)C2(C)C | O=S1(=O)CCOC2COC21 | 208.235 | 43.6406 | -0.7451 | 5 | 1 | 25 | 72.83 |
O=S1(=O)CC23CC(NC2C#N)C1O3 | N#CC1NC2CC13CS(=O)(=O)C2O3 | false | CCC1CC2CC13CC2C(C)(C)C3 | O=S1(=O)CC23CNC(C2)C1O3 | 200.219 | 42.3325 | -1.23602 | 5 | 1 | 21 | 79.19 |
CN1CC11CC2NCC1NS2(=O)=O | CN1CC12CC1NCC2NS1(=O)=O | false | CC1CC12CC1CCC2CC1(C)C | O=S1(=O)NC2CNC1CC21CN1 | 203.267 | 47.6122 | -1.7084 | 4 | 2 | 26 | 61.21 |
O=C1C2CC2CS(=O)(=O)CC2CN12 | O=C1C2CC2CS(=O)(=O)CC2CN12 | true | CC1C2CC2CC(C)(C)CC2CC21 | O=C1C2CC2CS(=O)(=O)CC2CN12 | 201.247 | 45.7518 | -0.7383 | 3 | 0 | 24 | 54.22 |
ON=C1NCCC2=CS(=O)(=O)OC12 | O=S1(=O)C=C2CCNC(=NO)C2O1 | false | CCC1CCCC2CC(C)(C)CC12 | N=C1NCCC2=CS(=O)(=O)OC12 | 204.207 | 43.717 | -0.6201 | 5 | 2 | 21 | 87.99 |
O=C1COCC11C2NNC(=S)NC12 | O=C1COCC12C1NNC(=S)NC12 | false | CC1CCC2C(C1)C21CCCC1C | O=C1COCC12C1NNC(=S)NC12 | 199.235 | 47.8401 | -1.6948 | 4 | 3 | 22 | 62.39 |
CC1CC(=N)N2C1C2S(=O)(=O)C#N | CC1CC(=N)N2C1C2S(=O)(=O)C#N | true | CCC(C)(C)C1C2C(C)CC(C)C21 | N=C1CCC2CN12 | 199.235 | 45.4555 | -0.09035 | 4 | 1 | 22 | 84.79 |
CC1CC(C=C)=C(C1=O)S(N)(=O)=O | C=CC1=C(S(N)(=O)=O)C(=O)C(C)C1 | false | CCC1CC(C)C(C)C1C(C)(C)C | O=C1C=CCC1 | 201.247 | 49.1182 | 0.3239 | 3 | 1 | 24 | 77.23 |
OC1C2OC1C1=NSC=C1C1CC21 | OC1C2OC1C1CC1c1csnc12 | false | CC1C2CC1C1CC1C1CCCC21 | c1snc2c1C1CC1C1CC2O1 | 195.243 | 46.5828 | 1.061 | 4 | 1 | 22 | 42.35 |
N=CNCC1=NN=CC2=C1SC=C2 | N=CNCc1nncc2ccsc12 | false | CCCCC1CCCC2CCCC12 | c1cc2cnncc2s1 | 192.247 | 53.0384 | 1.38797 | 4 | 2 | 21 | 61.66 |
CCCCN(C(C)=O)C1=CN=NS1 | CCCCN(C(C)=O)c1cnns1 | false | CCCCC(C(C)C)C1CCCC1 | c1csnn1 | 199.279 | 52.844 | 1.6911 | 4 | 0 | 26 | 46.09 |
OC1CC#CC2NC2C=CS1(=O)=O | O=S1(=O)C=CC2NC2C#CCC1O | false | CC1CCCC2CC2CCC1(C)C | O=S1(=O)C=CC2NC2C#CCC1 | 199.231 | 47.1713 | -1.0192 | 4 | 2 | 22 | 76.31 |
C#CC1=CC2=C(N1)N1C=CSC1=C2 | C#Cc1cc2cc3sccn3c2[nH]1 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2cc3sccn3c2[nH]1 | 186.239 | 55.0657 | 2.4634 | 2 | 1 | 19 | 20.2 |
CC1=CCC2(CCN2S1(=O)=O)C=O | CC1=CCC2(C=O)CCN2S1(=O)=O | false | CCC12CCC(C)C(C)(C)C1CC2 | O=S1(=O)C=CCC2CCN21 | 201.247 | 47.4118 | 0.2671 | 3 | 0 | 24 | 54.45 |
N=CN1C(=N)S(=O)(=O)C2=C1NCC2 | N=CN1C(=N)S(=O)(=O)C2=C1NCC2 | true | CCC1C2CCCC2C(C)(C)C1C | N=C1NC2=C(CCN2)S1(=O)=O | 200.223 | 46.9149 | -0.57896 | 5 | 3 | 21 | 97.11 |
CN1NC(=S)NC=C(CO)C1(C)C | CN1NC(=S)NC=C(CO)C1(C)C | true | CCC1CCC(C)CC(C)C1(C)C | S=C1NC=CCNN1 | 201.295 | 55.8802 | -0.0343 | 3 | 3 | 28 | 47.53 |
CC12CN3CCS(=O)(=O)C(CN1)C23 | CC12CN3CCS(=O)(=O)C(CN1)C32 | false | CC1(C)CCC2CC3(C)CCC1C23 | O=S1(=O)CCN2CC3NCC1C32 | 202.279 | 49.3435 | -1.1705 | 4 | 1 | 27 | 49.41 |
CC(N)(C(N)=O)C1=CSC(O)=C1N | CC(N)(C(N)=O)c1csc(O)c1N | false | CC1CCC(C(C)(C)C(C)C)C1C | c1ccsc1 | 201.251 | 51.13 | -0.3049 | 5 | 4 | 24 | 115.36 |
CC1C2CN3C(CONS3(=O)=O)C12 | CC1C2CN3C(CONS3(=O)=O)C12 | true | CC1C2CC3C(CCCC3(C)C)C12 | O=S1(=O)NOCC2C3CC3CN21 | 204.251 | 44.6455 | -0.6677 | 3 | 1 | 25 | 58.64 |
CC1=C(CC#C)C(Cl)=CC(=O)N=C1 | C#CCc1c(C)cnc(=O)cc1Cl | false | CCCC1C(C)CCC(C)CC1C | O=c1cccccn1 | 193.633 | 52.791 | 1.57932 | 2 | 0 | 21 | 29.96 |
COC1=CC=CS(=O)(=O)C1(O)C=O | COC1=CC=CS(=O)(=O)C1(O)C=O | true | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)C=CC=CC1 | 204.203 | 44.1656 | -0.6537 | 5 | 1 | 21 | 80.67 |
CNC1CNCC2=C1N(C)C(=O)S2 | CNC1CNCc2sc(=O)n(C)c21 | false | CCC1CCCC2CC(C)C(C)C12 | O=c1[nH]c2c(s1)CNCC2 | 199.279 | 53.0674 | -0.1895 | 5 | 2 | 26 | 46.06 |
OCC1C=NN(C1=N)C1=CN=CS1 | N=C1C(CO)C=NN1c1cncs1 | false | CCC1CCC(C2CCCC2)C1C | N=C1CC=NN1c1cncs1 | 196.235 | 51.3875 | 0.53467 | 5 | 2 | 21 | 72.57 |
C=C1CNC23CC12S(=O)(=O)NC3=N | C=C1CNC23CC12S(=O)(=O)NC3=N | true | CC1CC(C)(C)C23CC12CCC3C | C=C1CNC23CC12S(=O)(=O)NC3=N | 199.235 | 47.0039 | -1.06263 | 4 | 3 | 22 | 82.05 |
OCC1CC2OC2CC2=C1N=NS2 | OCC1CC2OC2Cc2snnc21 | false | CCC1CC2CC2CC2CCCC12 | C1CC2OC2Cc2snnc21 | 198.247 | 46.7178 | 0.3276 | 5 | 1 | 23 | 58.54 |
C=CC#CCC1=NC(NC=N)=NS1 | C=CC#CCc1nc(NC=N)ns1 | false | CCCCCC1CCC(CCC)C1 | c1ncsn1 | 192.247 | 53.9924 | 1.28897 | 4 | 2 | 21 | 61.66 |
CCN(C1CC1)C1=C(CO)SN=C1 | CCN(c1cnsc1CO)C1CC1 | false | CCC1CCCC1C(CC)C1CC1 | c1nscc1NC1CC1 | 198.291 | 54.0788 | 1.6241 | 4 | 1 | 27 | 36.36 |
CC=CC1(ON=C2SNC=C12)C=O | CC=CC1(C=O)ON=C2SNC=C21 | false | CCCC1(CC)CCC2CCCC21 | C1=C2CON=C2SN1 | 196.231 | 50.9387 | 0.9792 | 5 | 1 | 21 | 50.69 |
CC1CN2C1=CC(Cl)=C2CC(N)=N | CC1Cn2c1cc(Cl)c2CC(=N)N | false | CC(C)CC1C(C)CC2C(C)CC12 | c1cc2n(c1)CC2 | 197.669 | 53.4751 | 1.73707 | 2 | 2 | 25 | 54.8 |
CC1=C(SC=C1)C1CCCCC1=O | Cc1ccsc1C1CCCCC1=O | false | CC1CCCCC1C1CCCC1C | O=C1CCCCC1c1cccs1 | 194.299 | 55.272 | 3.28322 | 2 | 0 | 27 | 17.07 |
OCC#CC12OCC(CS1(=O)=O)O2 | O=S1(=O)CC2COC1(C#CCO)O2 | false | CCCCC12CCC(CC1(C)C)C2 | O=S1(=O)CC2COC1O2 | 204.203 | 42.2046 | -1.5203 | 5 | 1 | 21 | 72.83 |
CC1C2C(CS(N)(=O)=O)C(C)=NN12 | CC1=NN2C(C)C2C1CS(N)(=O)=O | false | CC1CC2C(C)C2C1CC(C)(C)C | C1=NN2CC2C1 | 203.267 | 49.6622 | -0.6467 | 4 | 1 | 26 | 75.53 |
COC1CCCC2=C1N(O)C=C2Cl | COC1CCCc2c(Cl)cn(O)c21 | false | CCC1CCCC2C(C)CC(C)C12 | c1cc2c([nH]1)CCCC2 | 201.653 | 49.3145 | 2.4026 | 3 | 1 | 25 | 34.39 |
CC(C1CO1)C(=C(C)N)S(N)(=O)=O | CC(N)=C(C(C)C1CO1)S(N)(=O)=O | false | CC(C)C(C(C)C1CC1)C(C)(C)C | C1CO1 | 206.267 | 48.8986 | -0.5 | 4 | 2 | 27 | 98.71 |
CC1ON=CC2=C(O1)SC(C)=C2C | Cc1sc2c(c1C)C=NOC(C)O2 | false | CC1CCCC2C(C1)CC(C)C2C | C1=NOCOc2sccc21 | 197.259 | 52.562 | 2.45384 | 4 | 0 | 24 | 30.82 |
OC1=CSC(=C1)C(=O)C1=COCC1 | O=C(C1=COCC1)c1cc(O)cs1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(C1=COCC1)c1cccs1 | 196.227 | 48.9663 | 1.9406 | 4 | 1 | 21 | 46.53 |
CCN1CCC(=NO)C1S(N)(=O)=O | CCN1CCC(=NO)C1S(N)(=O)=O | true | CCC1CCC(CC)C1C(C)(C)C | N=C1CCNC1 | 207.255 | 47.9807 | -0.8432 | 5 | 2 | 26 | 95.99 |
NC(=O)N(CCC=CC#C)C(N)=S | C#CC=CCCN(C(N)=O)C(N)=S | false | CCCCCCC(C(C)C)C(C)C | 197.263 | 55.6648 | 0.1902 | 2 | 2 | 24 | 72.35 | |
NC1=C(N=CS1)C1CC1CC(O)=O | Nc1scnc1C1CC1CC(=O)O | false | CC(C)CC1CC1C1CCCC1C | c1nc(C2CC2)cs1 | 198.247 | 49.6272 | 1.3035 | 4 | 2 | 23 | 76.21 |
NC1CC(=C)NC(=S)NCC1C=C | C=CC1CNC(=S)NC(=C)CC1N | false | CCC1CCC(C)CC(C)CC1C | C=C1CCCCNC(=S)N1 | 197.307 | 59.1558 | 0.4974 | 2 | 3 | 28 | 50.08 |
CC1(CCNC(=S)NO)CCCC1 | CC1(CCNC(=S)NO)CCCC1 | true | CCC(C)CCCC1(C)CCCC1 | C1CCCC1 | 202.323 | 56.7149 | 1.8101 | 2 | 3 | 31 | 44.29 |
CC(CO)=CS(=O)(=O)NC=CCN | CC(=CS(=O)(=O)NC=CCN)CO | false | CCCCCC(C)(C)CC(C)CC | 206.267 | 51.0927 | -0.7257 | 4 | 3 | 27 | 92.42 | |
CCC1=CC2=C(COCC(C)C2)S1 | CCc1cc2c(s1)COCC(C)C2 | false | CCC1CC2CCCC(C)CC2C1 | c1cc2c(s1)COCCC2 | 196.315 | 56.221 | 3.0193 | 2 | 0 | 29 | 9.23 |
ClC1=C(SC(=C1)C#C)C(C=O)C=O | C#Cc1cc(Cl)c(C(C=O)C=O)s1 | false | CCC1CC(C)C(C(CC)CC)C1 | c1ccsc1 | 212.657 | 52.133 | 1.8642 | 3 | 0 | 18 | 34.14 |
CN=C1NC(O)=C(S1)C(N)C(C)N | CN=c1[nH]c(O)c(C(N)C(C)N)s1 | false | CCC1CC(C)C(C(C)C(C)C)C1 | N=c1[nH]ccs1 | 202.283 | 52.3993 | -0.3407 | 5 | 4 | 27 | 100.42 |
COC=CCOC1=C(Cl)C(N)=CN1 | COC=CCOc1[nH]cc(N)c1Cl | false | CCCCCCC1CCC(C)C1C | c1cc[nH]c1 | 202.641 | 51.8591 | 1.7892 | 3 | 2 | 24 | 60.27 |
CN1CS(=O)(=O)N(CCC1=O)C=O | CN1CS(=O)(=O)N(C=O)CCC1=O | false | CCC1CCC(C)C(C)CC1(C)C | O=C1CCNS(=O)(=O)CN1 | 206.223 | 43.9438 | -1.4058 | 4 | 0 | 23 | 74.76 |
N#CC1(CC2=NSN=N2)NCC=C1 | N#CC1(Cc2nnsn2)C=CCN1 | false | CCC1(CC2CCCC2)CCCC1 | C1=CC(Cc2nnsn2)NC1 | 193.235 | 46.8947 | -0.10262 | 6 | 1 | 20 | 74.49 |
CCCC(OCC)OC1=CN=CS1 | CCCC(OCC)Oc1cncs1 | false | CCCC(CCC)CC1CCCC1 | c1cscn1 | 201.291 | 53.064 | 2.6846 | 4 | 0 | 28 | 31.35 |
CC1(C)C2(CS1(=O)=O)C=NNC=N2 | CC1(C)C2(C=NNC=N2)CS1(=O)=O | false | CC1(C)CC2(CCCCC2)C1(C)C | O=S1(=O)CC2(C=NNC=N2)C1 | 201.251 | 50.7165 | -0.4505 | 5 | 1 | 24 | 70.89 |
CN1CC=CC2=NSC=C2C(=O)C1 | CN1CC=Cc2nscc2C(=O)C1 | false | CC1CCCC2CCCC2C(C)C1 | O=C1CNCC=Cc2nscc21 | 194.259 | 52.9755 | 1.2844 | 4 | 0 | 23 | 33.2 |
CC1=C(C=NS1)C1=C(C)N(O)C=N1 | Cc1sncc1-c1ncn(O)c1C | false | CC1CCC(C2CCCC2C)C1C | c1nc(-c2cnsc2)c[nH]1 | 195.247 | 49.9935 | 1.86074 | 5 | 1 | 22 | 50.94 |
CC(=O)N1C=NC2=CSC=C2C1=O | CC(=O)n1cnc2cscc2c1=O | false | CC(C)C1CCC2CCCC2C1C | O=c1[nH]cnc2cscc12 | 194.215 | 50.1805 | 1.1181 | 5 | 0 | 19 | 51.96 |
C=C1CC2CC(C1)C(=C)NC(=S)N2 | C=C1CC2CC(C1)C(=C)NC(=S)N2 | true | CC1CC2CC(C)CC(C2)C(C)C1 | C=C1CC2CC(C1)C(=C)NC(=S)N2 | 194.303 | 58.2784 | 1.7027 | 1 | 2 | 27 | 24.06 |
CC1C(O)C=C2CN(O)C(=S)NC12 | CC1C(O)C=C2CN(O)C(=S)NC21 | false | CC1CC2CC(C)C(C)C2CC1C | S=C1NCC2=CCCC2N1 | 200.263 | 51.268 | -0.1287 | 3 | 3 | 25 | 55.73 |
CN(C=N)C(=S)NC=CC(N)C=C | C=CC(N)C=CNC(=S)N(C)C=N | false | CCC(C)CCCC(C)C(C)CC | 198.295 | 59.5928 | 0.42677 | 3 | 3 | 27 | 65.14 | |
CC1=CC2=C(S1)C1CC(O1)C2C#N | Cc1cc2c(s1)C1CC(O1)C2C#N | false | CCC1C2CC(C2)C2CC(C)CC12 | c1cc2c(s1)C1CC(C2)O1 | 191.255 | 49.641 | 2.5073 | 3 | 0 | 22 | 33.02 |
CC1=CC(O)C2NC(=S)NC3C2C13 | CC1=CC(O)C2NC(=S)NC3C1C23 | false | CC1CC2C(C)CC(C)C3C(C1)C23 | S=C1NC2CC=CC3C(N1)C23 | 196.275 | 53.1892 | -0.2319 | 2 | 3 | 25 | 44.29 |
CNN1SC(C2CN2)=C(C#C)C1=N | C#Cc1c(C2CN2)sn(NC)c1=N | false | CCC1CC(C2CC2)C(CC)C1C | N=c1cc(C2CN2)s[nH]1 | 194.263 | 52.1271 | -0.17203 | 5 | 3 | 23 | 62.75 |
CCC1NC1C(O)CN(C)C(N)=S | CCC1NC1C(O)CN(C)C(N)=S | true | CCC1CC1C(C)CC(C)C(C)C | C1CN1 | 203.311 | 56.4249 | -0.7269 | 3 | 3 | 30 | 71.43 |
CCC1=NOC(C)C(=O)N1C(N)=S | CCC1=NOC(C)C(=O)N1C(N)=S | true | CCC1CCC(C)C(C)C1C(C)C | O=C1CON=CN1 | 201.251 | 51.9044 | 0.2008 | 4 | 1 | 24 | 67.92 |
CCC1=CNC(=S)NOC1CC=C | C=CCC1ONC(=S)NC=C1CC | false | CCCC1CCC(C)CCC1CC | S=C1NC=CCON1 | 198.291 | 56.9304 | 1.6343 | 2 | 2 | 27 | 33.29 |
OC1=CC2=C(S1)N(C=N)C1CC1C2 | N=CN1c2sc(O)cc2CC2CC21 | false | CCC1C2CC(C)CC2CC2CC21 | c1cc2c(s1)NC1CC1C2 | 194.259 | 52.8455 | 1.81177 | 3 | 2 | 23 | 47.32 |
O=CC1=NN=COC2=C(N1)SC=C2 | O=Cc1nncoc2ccsc2[nH]1 | false | CCC1CCCCC2CCCC2C1 | c1nncoc2ccsc2[nH]1 | 195.203 | 47.0472 | 1.5493 | 5 | 1 | 18 | 71.78 |
CC1(O)CC2=NS(=O)(=O)C=CC2=C1 | CC1(O)C=C2C=CS(=O)(=O)N=C2C1 | false | CC1(C)CCC2CC(C)(C)CC2C1 | O=S1(=O)C=CC2=CCCC2=N1 | 199.231 | 48.8186 | 0.3656 | 3 | 1 | 22 | 66.73 |
C=CS(=O)(=O)C1=CC(=N)NC=CO1 | C=CS(=O)(=O)C1=CC(=N)NC=CO1 | true | CCC(C)(C)C1CCCCC(C)C1 | N=C1C=COC=CN1 | 200.219 | 48.2872 | 0.45437 | 4 | 2 | 21 | 79.25 |
CCC1OC2=C(Cl)C=CN2N2CC12 | CCC1Oc2c(Cl)ccn2N2CC12 | false | CCC1CC2C(C)CCC2C2CC12 | c1cc2n(c1)N1CC1CO2 | 198.653 | 51.021 | 1.6327 | 3 | 0 | 24 | 17.17 |
CC1C2C=COCC3=CC(=CS3)C12 | CC1C2C=COCc3cc(cs3)C12 | false | CC1C2CCCCC3CCC(C3)C12 | C1=CC2CC2c2csc(c2)CO1 | 192.283 | 53.643 | 3.1415 | 2 | 0 | 25 | 9.23 |
CN=C1SC(=O)NN1CCC(C)O | CN=c1sc(=O)[nH]n1CCC(C)O | false | CCC1CC(C)CC1CCC(C)C | N=c1[nH][nH]c(=O)s1 | 203.267 | 50.7145 | -0.4607 | 5 | 2 | 26 | 70.38 |
C1CC2(CCC(C2)C2=NSN=N2)N1 | C1CC2(CCC(c3nnsn3)C2)N1 | false | C1CCC(C2CCC3(CCC3)C2)C1 | C1CC2(CCC(c3nnsn3)C2)N1 | 196.279 | 49.6467 | 0.9327 | 5 | 1 | 25 | 50.7 |
CC(CO)NC=CS(=O)(=O)C1CC1 | CC(CO)NC=CS(=O)(=O)C1CC1 | true | CCC(C)CCCC(C)(C)C1CC1 | C1CC1 | 205.279 | 50.7653 | 0.0052 | 4 | 2 | 28 | 66.4 |
CC1(C=CC2CC1C2)C1=CSC=C1 | CC1(c2ccsc2)C=CC2CC1C2 | false | CC1(C2CCCC2)CCC2CC1C2 | C1=CC(c2ccsc2)C2CC1C2 | 190.311 | 57.025 | 3.6018 | 1 | 0 | 27 | 0 |
CN1C=NNC(C1C=O)S(C)(=O)=O | CN1C=NNC(S(C)(=O)=O)C1C=O | false | CCC1C(C)CCCC1C(C)(C)C | C1=NNCCN1 | 205.239 | 47.8745 | -1.5971 | 6 | 1 | 24 | 78.84 |
N=CNC1=CC2CC1CS(=O)(=O)C2 | N=CNC1=CC2CC1CS(=O)(=O)C2 | true | CCCC1CC2CC1CC(C)(C)C2 | O=S1(=O)CC2C=CC(C2)C1 | 200.263 | 50.2532 | 0.13147 | 3 | 2 | 25 | 70.02 |
O=C1C2C3C4CC4S(=O)(=O)C1CN23 | O=C1C2C3C4CC4S(=O)(=O)C1CN23 | true | CC1C2C3CC1C(C)(C)C1CC1C32 | O=C1C2C3C4CC4S(=O)(=O)C1CN23 | 199.231 | 43.8918 | -1.1926 | 4 | 0 | 22 | 54.22 |
CCOC1=CC=CN1C1=NN=CS1 | CCOc1cccn1-c1nncs1 | false | CCCC1CCCC1C1CCCC1 | c1ccn(-c2nncs2)c1 | 195.247 | 50.405 | 1.7275 | 5 | 0 | 22 | 39.94 |
COC1CC(C1C=O)C1=CSC=C1 | COC1CC(c2ccsc2)C1C=O | false | CCC1CC(C2CCCC2)C1CC | c1cc(C2CCC2)cs1 | 196.271 | 52.028 | 2.0655 | 3 | 0 | 25 | 26.3 |
CC1C2CCC11C(C2)ONS1(=O)=O | CC1C2CCC13C(C2)ONS3(=O)=O | false | CC1C2CCC13C(CCC3(C)C)C2 | O=S1(=O)NOC2CC3CCC21C3 | 203.263 | 46.1645 | 0.4082 | 3 | 1 | 26 | 55.4 |
CN(C)C=C(C=CCO)S(O)(=O)=O | CN(C)C=C(C=CCO)S(=O)(=O)O | false | CCCCC(CC(C)C)C(C)(C)C | 207.251 | 49.5444 | -0.1743 | 4 | 2 | 26 | 77.84 | |
NC1=C(CCCONC=N)SC=N1 | N=CNOCCCc1scnc1N | false | CCCCCCCC1CCCC1C | c1cscn1 | 200.267 | 52.7188 | 0.78617 | 5 | 3 | 25 | 84.02 |
CC(C)CC1(CC1)C(O)S(O)(=O)=O | CC(C)CC1(C(O)S(=O)(=O)O)CC1 | false | CC(C)CC1(C(C)C(C)(C)C)CC1 | C1CC1 | 208.279 | 48.6774 | 1.0189 | 3 | 2 | 29 | 74.6 |
CCC1=C(CO)COCS(=O)(=O)N1 | CCC1=C(CO)COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)CC1CC | O=S1(=O)COCC=CN1 | 207.251 | 47.2773 | -0.4501 | 4 | 2 | 26 | 75.63 |
CCN1CCC(NC)S(=O)(=O)C1=N | CCN1CCC(NC)S(=O)(=O)C1=N | true | CCC1CCC(CC)C(C)(C)C1C | N=C1NCCCS1(=O)=O | 205.283 | 51.3582 | -0.39293 | 4 | 2 | 28 | 73.26 |
NC1CC(N)(C1)C1=CS(=O)(=O)NC1 | NC1CC(N)(C2=CS(=O)(=O)NC2)C1 | false | CC1CC(C)(C2CCC(C)(C)C2)C1 | O=S1(=O)C=C(C2CCC2)CN1 | 203.267 | 49.1333 | -1.3781 | 4 | 3 | 26 | 98.21 |
NS(=O)(=O)C12CC1(O)CCCCN2 | NS(=O)(=O)C12CC1(O)CCCCN2 | true | CC(C)(C)C12CCCCCC1(C)C2 | C1CCC2CC2NC1 | 206.267 | 47.2587 | -1.1205 | 4 | 3 | 27 | 92.42 |
CC1=C2NS(=O)(=O)NNC2CNC1 | CC1=C2NS(=O)(=O)NNC2CNC1 | true | CC1CCCC2CCC(C)(C)CC12 | O=S1(=O)NNC2CNCC=C2N1 | 204.255 | 47.6846 | -1.8256 | 4 | 4 | 25 | 82.26 |
CC1=NCS(=O)(=O)N=CN1CC=O | CC1=NCS(=O)(=O)N=CN1CC=O | true | CCCC1CCC(C)(C)CCC1C | O=S1(=O)CN=CNC=N1 | 203.223 | 48.1578 | -0.7651 | 5 | 0 | 22 | 79.17 |
C=CCN1CC2=NC3CC3N2C1=S | C=CCN1CC2=NC3CC3N2C1=S | true | CCCC1CC2CC3CC3C2C1C | S=C1NCC2=NC3CC3N12 | 193.275 | 55.835 | 0.6279 | 2 | 0 | 24 | 18.84 |
CC1OC1C1(CN1)C1=C(Cl)C=NN1 | CC1OC1C1(c2[nH]ncc2Cl)CN1 | false | CC1CCCC1C1(C2CC2C)CC1 | c1cc(C2(C3CO3)CN2)[nH]n1 | 199.641 | 47.6134 | 0.6489 | 3 | 2 | 23 | 63.15 |
CCN1C(=C)OC(=O)C2CN2C1=S | C=C1OC(=O)C2CN2C(=S)N1CC | false | CCC1C(C)CC(C)C2CC2C1C | C=C1NC(=S)N2CC2C(=O)O1 | 198.247 | 50.704 | 0.3054 | 3 | 0 | 23 | 32.55 |
CCC1OC(=C)N(O)S(=O)(=O)C=C1 | C=C1OC(CC)C=CS(=O)(=O)N1O | false | CCC1CCC(C)(C)C(C)C(C)C1 | C=C1NS(=O)(=O)C=CCO1 | 205.235 | 45.9893 | 0.8011 | 4 | 1 | 24 | 66.84 |
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