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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC12CC1C(C)(O)CC(=C)S2(=O)=O | C=C1CC(C)(O)C2CC2(C)S1(=O)=O | false | CC1CC(C)(C)C2CC2(C)C1(C)C | C=C1CCC2CC2S1(=O)=O | 202.275 | 49.8126 | 0.8482 | 3 | 1 | 27 | 54.37 |
COCS(=O)(=O)C(=C)C(CO)C#N | C=C(C(C#N)CO)S(=O)(=O)COC | false | CCCC(C)(C)C(C)C(CC)CC | 205.235 | 46.1246 | -0.34912 | 5 | 1 | 24 | 87.39 | |
CC1C(NN=C)=NC2=C1SC(C)=C2 | C=NNC1=Nc2cc(C)sc2C1C | false | CCCC1CC2CC(C)CC2C1C | C1=Nc2ccsc2C1 | 193.275 | 57.2507 | 2.40882 | 4 | 1 | 24 | 36.75 |
OC(C=NN=C)=CC1=CSC=C1O | C=NN=CC(O)=Cc1cscc1O | false | CCCCC(C)CC1CCCC1C | c1ccsc1 | 196.231 | 54.6306 | 2.039 | 5 | 2 | 21 | 65.18 |
CCCC1=CS(=O)(=O)N(C)N=CC1 | CCCC1=CS(=O)(=O)N(C)N=CC1 | true | CCCC1CCCC(C)C(C)(C)C1 | O=S1(=O)C=CCC=NN1 | 202.279 | 52.7828 | 1.3215 | 3 | 0 | 27 | 49.74 |
CC=CC1(COC1=O)C1=NN=CS1 | CC=CC1(c2nncs2)COC1=O | false | CCCC1(C2CCCC2)CCC1C | O=C1OCC1c1nncs1 | 196.231 | 47.36 | 0.9088 | 5 | 0 | 21 | 52.08 |
CC1=CC2(C)CN(CC1O2)C(N)=S | CC1=CC2(C)CN(C(N)=S)CC1O2 | false | CC(C)C1CC2CC(C)(CC2C)C1 | C1=CC2CNCC1O2 | 198.291 | 55.3934 | 0.6494 | 2 | 1 | 27 | 38.49 |
CC1CC=C2N(C)S(=O)(=O)NC12C | CC1CC=C2N(C)S(=O)(=O)NC21C | false | CC1C2CCC(C)C2(C)CC1(C)C | O=S1(=O)NC2=CCCC2N1 | 202.279 | 50.0875 | 0.4486 | 2 | 1 | 27 | 49.41 |
CC1(C=C)C=CC(=O)S(=O)(=O)C1=O | C=CC1(C)C=CC(=O)S(=O)(=O)C1=O | false | CCC1(C)CCC(C)C(C)(C)C1C | O=C1C=CCC(=O)S1(=O)=O | 200.215 | 46.3778 | 0.2165 | 4 | 0 | 21 | 68.28 |
O=CC1=C(SC2=C1N=CS2)C1CC1 | O=Cc1c(C2CC2)sc2scnc12 | false | CCC1C2CCCC2CC1C1CC1 | c1nc2cc(C3CC3)sc2s1 | 209.295 | 54.8595 | 3.0477 | 4 | 0 | 20 | 29.96 |
OC1C2(OCS1(=O)=O)C1COCC21 | O=S1(=O)COC2(C3COCC32)C1O | false | CC1C(C)(C)CCC12C1CCCC12 | O=S1(=O)COC2(C1)C1COCC12 | 206.219 | 41.4086 | -1.2777 | 5 | 1 | 23 | 72.83 |
CN1CC(C)(O)CN=C2N=CSN12 | CN1CC(C)(O)CN=C2N=CSN21 | false | CC1CC(C)(C)CCC2CCCC12 | C1=NC2=NCCCNN2S1 | 200.267 | 53.4778 | -0.0541 | 6 | 1 | 25 | 51.43 |
CC1=CS(=O)(=O)C2CC(C2)CCC1 | CC1=CS(=O)(=O)C2CC(CCC1)C2 | false | CC1CCCC2CC(C2)C(C)(C)C1 | O=S1(=O)C=CCCCC2CC1C2 | 200.303 | 53.0398 | 2.2675 | 2 | 0 | 29 | 34.14 |
CN1CC2(C)OC=C(C12)S(N)(=O)=O | CN1CC2(C)OC=C(S(N)(=O)=O)C12 | false | CC1CC2(C)CCC(C(C)(C)C)C12 | C1=CC2NCC2O1 | 204.251 | 47.0982 | -0.7808 | 4 | 1 | 25 | 72.63 |
CC1CS(=O)(=O)C(O)CC1(O)C#N | CC1CS(=O)(=O)C(O)CC1(O)C#N | true | CCC1(C)CC(C)C(C)(C)CC1C | O=S1(=O)CCCCC1 | 205.235 | 44.1374 | -0.98592 | 5 | 2 | 24 | 98.39 |
C=C1OC=C2C1ON1SC(=N)N=C21 | C=C1OC=C2c3nc(=N)sn3OC12 | false | CC1CC2CC3C(C)CCC3C2C1 | C=C1OC=C2c3nc(=N)sn3OC12 | 195.203 | 44.5287 | 0.11967 | 6 | 1 | 18 | 60.13 |
ONC1=NSC=C1CC1COC=C1 | ONc1nscc1CC1C=COC1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Cc2cnsc2)CO1 | 198.247 | 49.8092 | 1.6468 | 5 | 2 | 23 | 54.38 |
CCC#CC1(C)NS(=O)(=O)C=C1C | CCC#CC1(C)NS(=O)(=O)C=C1C | true | CCCCC1(C)CC(C)(C)CC1C | O=S1(=O)C=CCN1 | 199.275 | 52.2845 | 0.9953 | 2 | 1 | 26 | 46.17 |
CNC=CC(O)=C(N)C1=CSN=C1 | CNC=CC(O)=C(N)c1cnsc1 | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 197.263 | 54.0499 | 1.0615 | 5 | 3 | 24 | 71.17 |
CC(O)C1(N)C=CC2CN2S1(=O)=O | CC(O)C1(N)C=CC2CN2S1(=O)=O | true | CC(C)C1(C)CCC2CC2C1(C)C | O=S1(=O)CC=CC2CN21 | 204.251 | 47.153 | -1.394 | 4 | 2 | 25 | 83.4 |
CC(N)(COC1=CSN=C1N)C=C | C=CC(C)(N)COc1csnc1N | false | CCC(C)(C)CCC1CCCC1C | c1cnsc1 | 199.279 | 54.8108 | 1.0075 | 5 | 2 | 26 | 74.16 |
NC(=S)N1C=CCC2=C1C(Cl)=CS2 | NC(=S)N1C=CCc2scc(Cl)c21 | false | CC(C)C1CCCC2CCC(C)C21 | C1=CNc2ccsc2C1 | 230.745 | 61.4374 | 2.5213 | 2 | 1 | 20 | 29.26 |
CC1C2C1C(=O)N(C)C1=C2C=CS1 | CC1C2C(=O)N(C)c3sccc3C12 | false | CC1C(C)C2C(C)C2C2CCCC12 | O=C1Nc2sccc2C2CC12 | 193.271 | 53.124 | 2.074 | 2 | 0 | 24 | 20.31 |
CC(=NO)C1(O)CC2NC2S1(=O)=O | CC(=NO)C1(O)CC2NC2S1(=O)=O | true | CCC(C)C1(C)CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 206.223 | 44.0938 | -1.3585 | 6 | 3 | 23 | 108.9 |
CCS(=O)(=O)C1=NC=C2N1CC2=O | CCS(=O)(=O)c1ncc2n1CC2=O | false | CCC(C)(C)C1CCC2C(C)CC21 | O=C1Cn2cncc21 | 200.219 | 44.2843 | -0.127 | 5 | 0 | 21 | 69.03 |
CNC(=S)NCCC1(CO1)C#CC | CC#CC1(CCNC(=S)NC)CO1 | false | CCCC1(CCCC(C)CC)CC1 | C1CO1 | 198.291 | 56.4104 | 0.2627 | 2 | 2 | 27 | 36.59 |
CC(C1=CC(C)=CC1C)S(C)(=O)=O | CC1=CC(C)C(C(C)S(C)(=O)=O)=C1 | false | CC1CC(C)C(C(C)C(C)(C)C)C1 | C1=CCC=C1 | 200.303 | 55.3098 | 1.9419 | 2 | 0 | 29 | 34.14 |
C=CCC(=O)C(=O)C1=CC(=O)NS1 | C=CCC(=O)C(=O)c1cc(=O)[nH]s1 | false | CCCC(C)C(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 197.215 | 49.0912 | 0.7643 | 4 | 1 | 20 | 67 |
OC1=C2C3N(C=NS3(=O)=O)C2=CS1 | O=S1(=O)N=CN2c3csc(O)c3C21 | false | CC1CCC2C3CCC(C)(C)C3C12 | O=S1(=O)N=CN2c3cscc3C21 | 216.243 | 48.6156 | 0.644 | 5 | 1 | 17 | 69.97 |
NC1CC1OC1=C2C=NSN2C=N1 | NC1CC1Oc1ncn2sncc12 | false | CC1CC1CC1CCC2CCCC21 | c1nsn2cnc(OC3CC3)c12 | 196.235 | 47.8724 | 0.2692 | 6 | 1 | 21 | 65.44 |
CC(C)C(=C)N(C=N)C1=NN=CS1 | C=C(C(C)C)N(C=N)c1nncs1 | false | CCC(C1CCCC1)C(C)C(C)C | c1nncs1 | 196.279 | 55.1497 | 2.12127 | 4 | 1 | 25 | 52.87 |
CC1C2C1(C)C(O)S(=O)(=O)C2(C)O | CC1C2C1(C)C(O)S(=O)(=O)C2(C)O | true | CC1C2C1(C)C(C)C(C)(C)C2(C)C | O=S1(=O)CC2CC2C1 | 206.263 | 46.3114 | -0.2861 | 4 | 2 | 27 | 74.6 |
CC(O)C#CCNN(C=O)C(N)=S | CC(O)C#CCNN(C=O)C(N)=S | true | CCC(CCCCC(C)C)C(C)C | 201.251 | 52.1479 | -1.4228 | 4 | 3 | 24 | 78.59 | |
CNC(CCC(=O)S(N)(=O)=O)C#N | CNC(C#N)CCC(=O)S(N)(=O)=O | false | CCC(CC)CCC(C)C(C)(C)C | 205.239 | 45.8089 | -1.30672 | 5 | 2 | 24 | 113.05 | |
CN1C(N)=C(Cl)C2=C1C(O)CC2N | Cn1c(N)c(Cl)c2c1C(O)CC2N | false | CC1CC(C)C2C(C)C(C)C(C)C12 | c1cc2c([nH]1)CCC2 | 201.657 | 51.3406 | 0.6976 | 4 | 3 | 25 | 77.2 |
CCC1NC(=S)NCC1(O)C=CC | CC=CC1(O)CNC(=S)NC1CC | false | CCCC1(C)CCC(C)CC1CC | S=C1NCCCN1 | 200.307 | 57.5792 | 0.5499 | 2 | 3 | 29 | 44.29 |
CCC1(CC(C)C)NC(=S)NC1=N | CCC1(CC(C)C)NC(=S)NC1=N | true | CCC1(CC(C)C)CC(C)CC1C | N=C1CNC(=S)N1 | 199.323 | 59.0731 | 1.63627 | 2 | 3 | 30 | 47.91 |
CC(CN)C(C)=NN1SC(=O)C=N1 | CC(=Nn1ncc(=O)s1)C(C)CN | false | CCC(C)C(C)CC1CCC(C)C1 | O=c1cn[nH]s1 | 200.267 | 53.0994 | 0.1236 | 6 | 1 | 25 | 73.27 |
COC(=C)C12CC3C(N1)C3S2(=O)=O | C=C(OC)C12CC3C(N1)C3S2(=O)=O | false | CCC(C)C12CC3C(C1)C3C2(C)C | O=S1(=O)C2CC3C(N2)C31 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 55.4 |
CCOC(CC)CN1CCS1(=O)=O | CCOC(CC)CN1CCS1(=O)=O | true | CCCC(CC)CC1CCC1(C)C | O=S1(=O)CCN1 | 207.295 | 51.0648 | 0.4469 | 3 | 0 | 30 | 46.61 |
CN=C1N=CNS(=O)(=O)C2C(C)N12 | CN=C1N=CNS(=O)(=O)C2C(C)N12 | true | CCC1CCCC(C)(C)C2C(C)C12 | N=C1N=CNS(=O)(=O)C2CN12 | 202.239 | 48.9955 | -1.0363 | 3 | 1 | 23 | 73.9 |
C=CN1CCC(C=O)C=CS1(=O)=O | C=CN1CCC(C=O)C=CS1(=O)=O | true | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)C=CCCCN1 | 201.247 | 49.1338 | 0.4942 | 3 | 0 | 24 | 54.45 |
CN1C2COC3C2(N)C3(N)S1(=O)=O | CN1C2COC3C2(N)C3(N)S1(=O)=O | true | CC1C2CCC3C2(C)C3(C)C1(C)C | O=S1(=O)NC2COC3C2C31 | 205.239 | 44.0476 | -2.6049 | 5 | 2 | 24 | 98.65 |
CNS(=O)(=O)N1OC(C=CC)C=C1 | CC=CC1C=CN(S(=O)(=O)NC)O1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CNOC1 | 204.251 | 48.6455 | 0.1562 | 3 | 1 | 25 | 58.64 |
CC(=O)C1NCC1C1=CNSC1=N | CC(=O)C1NCC1c1c[nH]sc1=N | false | CC(C)C1CCC1C1CCCC1C | N=c1s[nH]cc1C1CNC1 | 197.263 | 49.7371 | 0.20007 | 4 | 3 | 24 | 68.74 |
CC(C#N)N1N=C(C)C=C(Cl)C1=N | Cc1cc(Cl)c(=N)n(C(C)C#N)n1 | false | CCC(C)C1CC(C)CC(C)C1C | N=c1cccn[nH]1 | 196.641 | 48.1527 | 1.40897 | 4 | 1 | 22 | 65.46 |
C=C1OCC23CC12CS(=O)(=O)C=C3 | C=C1OCC23C=CS(=O)(=O)CC12C3 | false | CC1CCC23CCC(C)(C)CC12C3 | C=C1OCC23C=CS(=O)(=O)CC12C3 | 198.243 | 47.5018 | 0.8489 | 3 | 0 | 23 | 43.37 |
CC=CC1=CN(C(C)C=C)C(=O)S1 | C=CC(C)n1cc(C=CC)sc1=O | false | CCCC1CC(C)C(C(C)CC)C1 | O=c1[nH]ccs1 | 195.287 | 58.195 | 2.6899 | 3 | 0 | 26 | 22 |
NCCCC1CC1S(=O)(=O)ON=C | C=NOS(=O)(=O)C1CC1CCCN | false | CCCCC1CC1C(C)(C)CCC | C1CC1 | 206.267 | 49.7372 | 0.0758 | 5 | 1 | 27 | 81.75 |
CC1CC2NC2CN2C=CC(Cl)=C12 | CC1CC2NC2Cn2ccc(Cl)c21 | false | CC1CCC2CC3CC3CC(C)C12 | c1cc2n(c1)CC1NC1CC2 | 196.681 | 53.1857 | 1.9891 | 2 | 1 | 26 | 26.87 |
CN1C=NS(=O)(=O)OCC2CC1C2 | CN1C=NS(=O)(=O)OCC2CC1C2 | true | CC1CCC(C)(C)CCC2CC1C2 | O=S1(=O)N=CNC2CC(CO1)C2 | 204.251 | 47.6388 | 0.0001 | 4 | 0 | 25 | 58.97 |
O=C1NC=C(NC2CC3CC2O3)S1 | O=c1[nH]cc(NC2CC3CC2O3)s1 | false | CC1CCC(CC2CC3CC2C3)C1 | O=c1[nH]cc(NC2CC3CC2O3)s1 | 198.247 | 50.2454 | 0.7781 | 4 | 2 | 23 | 54.12 |
CC1CC2=C(SC=N2)C1=NOC=O | CC1Cc2ncsc2C1=NOC=O | false | CCCCC1C(C)CC2CCCC21 | N=C1CCc2ncsc21 | 196.231 | 48.668 | 1.2124 | 5 | 0 | 21 | 51.55 |
N#CC=C1CC=CN2SN=CC2=N1 | N#CC=C1CC=CN2SN=CC2=N1 | true | CCCC1CCCC2CCCC2C1 | C=C1CC=CN2SN=CC2=N1 | 190.231 | 52.81 | 1.65938 | 5 | 0 | 19 | 51.75 |
CNC(=N)CC1=C(OC)SNC1=O | CNC(=N)Cc1c(OC)s[nH]c1=O | false | CCC(C)CC1C(C)CCC1CC | O=c1ccs[nH]1 | 201.251 | 51.9821 | 0.18417 | 4 | 3 | 24 | 77.97 |
OC1=C(SC(C=NOC=O)=C1)C#C | C#Cc1sc(C=NOC=O)cc1O | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 195.199 | 48.6618 | 0.9419 | 5 | 1 | 18 | 58.89 |
CC1=NC=CC2=NSC(CC#C)=C12 | C#CCc1snc2ccnc(C)c12 | false | CCCC1CCC2CCCC(C)C12 | c1cc2nscc2cn1 | 188.255 | 54.689 | 2.17542 | 3 | 0 | 21 | 25.78 |
CCNN=CC=C1CCNS1(=O)=O | CCNN=CC=C1CCNS1(=O)=O | true | CCCCCCC1CCCC1(C)C | C=C1CCNS1(=O)=O | 203.267 | 51.7912 | -0.2113 | 4 | 2 | 26 | 70.56 |
COC(C=C)C1=NN(SC1=O)C=N | C=CC(OC)c1nn(C=N)sc1=O | false | CCC1CC(C)C(C(CC)CC)C1 | O=c1cn[nH]s1 | 199.235 | 50.5027 | 0.63347 | 6 | 1 | 22 | 67.97 |
NCC(=C)N1C=CC2=C(N)SC=C12 | C=C(CN)n1ccc2c(N)scc21 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 193.275 | 58.6118 | 1.7144 | 4 | 2 | 24 | 56.97 |
CCC(=C)C1=NC2=NNCCN2S1 | C=C(CC)C1=NC2=NNCCN2S1 | false | CCC(C)C1CC2CCCCC2C1 | C1=NC2=NNCCN2S1 | 196.279 | 56.6007 | 1.1891 | 5 | 1 | 25 | 39.99 |
CS(=O)(=O)C1CC1CC1=COCC1 | CS(=O)(=O)C1CC1CC1=COCC1 | true | CC(C)(C)C1CC1CC1CCCC1 | C1=C(CC2CC2)CCO1 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
CC(CO)C12CN1S(=O)(=O)C(=C)C2 | C=C1CC2(C(C)CO)CN2S1(=O)=O | false | CCC(C)C12CC(C)C(C)(C)C1C2 | C=C1CC2CN2S1(=O)=O | 203.263 | 48.3636 | -0.0836 | 3 | 1 | 26 | 57.38 |
C=CC(=C)C12CCNC1S(=O)(=O)O2 | C=CC(=C)C12CCNC1S(=O)(=O)O2 | true | CCC(C)C12CCCC1C(C)(C)C2 | O=S1(=O)OC2CCNC21 | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 55.4 |
CC1(C)CNC(=O)S(=O)(=O)CC1=O | CC1(C)CNC(=O)S(=O)(=O)CC1=O | true | CC1CC(C)(C)C(C)CCC1(C)C | O=C1CCNC(=O)S(=O)(=O)C1 | 205.235 | 45.9735 | -0.2803 | 4 | 1 | 24 | 80.31 |
NC(=N)S(=O)(=O)C#CC(=NO)C#N | N#CC(C#CS(=O)(=O)C(=N)N)=NO | false | CCC(CC)CCC(C)(C)C(C)C | 200.179 | 43.4444 | -1.39065 | 6 | 3 | 17 | 140.39 | |
[O-][N+](=O)C1=C(C=O)N2SC=CC2=N1 | O=Cc1c([N+](=O)[O-])nc2ccsn12 | false | CCC1C(C(C)C)CC2CCCC21 | c1cn2sccc2n1 | 197.175 | 45.1109 | 1.1165 | 6 | 0 | 16 | 77.51 |
CCC(C)CN(C=CC#N)C(N)=S | CCC(C)CN(C=CC#N)C(N)=S | true | CCCCC(CC(C)CC)C(C)C | 197.307 | 57.6994 | 1.61538 | 2 | 1 | 28 | 53.05 | |
CC1CC1C1=C(N)C(O)=C(S1)C=C | C=Cc1sc(C2CC2C)c(N)c1O | false | CCC1CC(C2CC2C)C(C)C1C | c1csc(C2CC2)c1 | 195.287 | 57.0092 | 2.8023 | 3 | 2 | 26 | 46.25 |
COC(CO)C1=CC(CC=C)=NS1 | C=CCc1cc(C(CO)OC)sn1 | false | CCCC1CCC(C(CC)CC)C1 | c1cnsc1 | 199.275 | 52.8508 | 1.5514 | 4 | 1 | 26 | 42.35 |
CCC1CCC2=C(N=CS2)C2CC12 | CCC1CCc2scnc2C2CC12 | false | CCC1CCC2CCCC2C2CC12 | c1nc2c(s1)CCCC1CC21 | 193.315 | 55.064 | 3.219 | 2 | 0 | 28 | 12.89 |
CCOC1CC2=C3SC=CN3C=C12 | CCOC1Cc2c1cn1ccsc21 | false | CCCC1CC2C3CCCC3CC12 | c1cn2cc3c(c2s1)CC3 | 193.271 | 53.345 | 2.6345 | 3 | 0 | 24 | 13.64 |
C=CC=CCS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)CC=CC=C | false | CCCCCC(C)(C)CCCCC | 200.259 | 52.5258 | 1.0983 | 3 | 0 | 25 | 43.37 | |
OCC1CC(=O)N2C=C(Cl)C(O)=C12 | O=C1CC(CO)c2c(O)c(Cl)cn21 | false | CCC1CC(C)C2CC(C)C(C)C12 | O=C1CCc2cccn21 | 201.609 | 46.1771 | 0.9669 | 4 | 2 | 21 | 62.46 |
O=S1(=O)OCC=C2C1ON=C2C#C | C#CC1=NOC2C1=CCOS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)OCC=C2C=NOC21 | 199.187 | 44.0958 | -0.3817 | 5 | 0 | 18 | 64.96 |
CN=C1NC(=CS1)C1CC(=N)NO1 | CN=c1[nH]c(C2CC(=N)NO2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=C1CC(c2csc(=N)[nH]2)ON1 | 198.251 | 49.4621 | 0.54997 | 4 | 3 | 23 | 73.26 |
CC(O)CNS(=O)(=O)C1=CSC=N1 | CC(O)CNS(=O)(=O)c1cscn1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1cscn1 | 222.291 | 48.9833 | -0.1978 | 5 | 2 | 23 | 79.29 |
CC1=CC2=NSC=C2C(C1)=CC=C | C=CC=C1CC(C)=Cc2nscc21 | false | CCCC1CC(C)CC2CCCC12 | C=C1CC=Cc2nscc21 | 189.283 | 58.556 | 3.5195 | 2 | 0 | 24 | 12.89 |
CC=CN1CC(CS(O)(=O)=O)N=C1 | CC=CN1C=NC(CS(=O)(=O)O)C1 | false | CCCC1CCC(CC(C)(C)C)C1 | C1=NCCN1 | 204.251 | 50.2156 | 0.1203 | 4 | 1 | 25 | 69.97 |
CC12NC3CC1OC1=C(N=CS1)C23 | CC12NC3CC1Oc1scnc1C32 | false | CC12CC3CC1CC1CCCC1C32 | c1nc2c(s1)OC1CC3NC1C23 | 194.259 | 49.2167 | 1.1219 | 4 | 1 | 23 | 34.15 |
CC=C(CO)C1=NN(N)C(O)=C1Cl | CC=C(CO)c1nn(N)c(O)c1Cl | false | CCC(CC)C1CC(C)C(C)C1C | c1cn[nH]c1 | 203.629 | 49.789 | 0.3515 | 5 | 3 | 23 | 84.3 |
CN=C1NC2(CC1CS2(=O)=O)C=C | C=CC12CC(CS1(=O)=O)C(=NC)N2 | false | CCC1CC2(CC)CC1CC2(C)C | N=C1NC2CC1CS2(=O)=O | 200.263 | 51.3165 | -0.0651 | 3 | 1 | 25 | 58.53 |
CC=C(NC(=S)NN)C1=CC=CN1 | CC=C(NC(=S)NN)c1ccc[nH]1 | false | CCC(C)CC(CC)C1CCCC1 | c1cc[nH]c1 | 196.279 | 57.5005 | 0.7133 | 2 | 4 | 25 | 65.87 |
C1CN2C3C1OC3CC1=C2SN=C1 | c1nsc2c1CC1OC3CCN2C31 | false | C1CC2CC3CC4CCC(C2C1)C43 | c1nsc2c1CC1OC3CCN2C31 | 194.259 | 50.23 | 1.0453 | 4 | 0 | 23 | 25.36 |
CNC1(COC1)C1=CSN=C1OC | CNC1(c2csnc2OC)COC1 | false | CCC1CCCC1C1(CC)CCC1 | c1nscc1C1COC1 | 200.263 | 50.2227 | 0.5966 | 5 | 1 | 25 | 43.38 |
S=C1N2CC2CNN1C1=COC=C1 | S=C1N(c2ccoc2)NCC2CN12 | false | CC1C(C2CCCC2)CCC2CC21 | S=C1N(c2ccoc2)NCC2CN12 | 195.247 | 52.2817 | 0.5733 | 3 | 1 | 22 | 31.42 |
CC1(C=O)C(=N)N(OS1(=O)=O)C=C | C=CN1OS(=O)(=O)C(C)(C=O)C1=N | false | CCC1CC(C)(C)C(C)(CC)C1C | N=C1CS(=O)(=O)ON1 | 204.207 | 44.2365 | -0.35823 | 5 | 1 | 21 | 87.53 |
CC(C)OCC1(C)COS(=O)(=O)O1 | CC(C)OCC1(C)COS(=O)(=O)O1 | true | CC(C)CCC1(C)CCC(C)(C)C1 | O=S1(=O)OCCO1 | 210.251 | 45.4498 | 0.4617 | 5 | 0 | 27 | 61.83 |
COCCC1(N)COC2=CSC=C12 | COCCC1(N)COc2cscc21 | false | CCCCC1(C)CCC2CCCC21 | c1scc2c1CCO2 | 199.275 | 52.1724 | 1.331 | 4 | 1 | 26 | 44.48 |
NC1CCOC(=C)N(CC1)C(N)=S | C=C1OCCC(N)CCN1C(N)=S | false | CC1CCCC(C)C(C(C)C)CC1 | C=C1NCCCCCO1 | 201.295 | 55.7928 | 0.1409 | 3 | 2 | 28 | 64.51 |
CCC1CC2CC2C2CN2C(=S)N1 | CCC1CC2CC2C2CN2C(=S)N1 | true | CCC1CC(C)C2CC2C2CC2C1 | S=C1NCCC2CC2C2CN12 | 196.319 | 56.5207 | 1.3635 | 1 | 1 | 29 | 15.04 |
COC1=C(C(Cl)=CO1)C1(O)CNC1 | COc1occ(Cl)c1C1(O)CNC1 | false | CCC1CCC(C)C1C1(C)CCC1 | c1cc(C2CNC2)co1 | 203.625 | 47.0365 | 0.7324 | 4 | 2 | 23 | 54.63 |
OC1=C(C=C)N(C=CC=C)C=C1Cl | C=CC=Cn1cc(Cl)c(O)c1C=C | false | CCCCC1CC(C)C(C)C1CC | c1cc[nH]c1 | 195.649 | 56.7248 | 3.1468 | 2 | 1 | 23 | 25.16 |
CC1=C(C)C(CC2=CC=NS2)=NN1 | Cc1[nH]nc(Cc2ccns2)c1C | false | CC1CCC(CC2CCCC2)C1C | c1cc(Cc2cc[nH]n2)sn1 | 193.275 | 52.9817 | 2.07384 | 3 | 1 | 24 | 41.57 |
NNC(=S)NCC1(O)C=COC=C1 | NNC(=S)NCC1(O)C=COC=C1 | true | CCC(C)CCC1(C)CCCCC1 | C1=COC=CC1 | 201.251 | 52.2386 | -0.8871 | 4 | 4 | 24 | 79.54 |
CC12NC(=S)NC3CC1C3CC2=C | C=C1CC2C3CC2C1(C)NC(=S)N3 | false | CC1CC2CC3C2CC(C)C3(C)C1 | C=C1CC2C3CC2C1NC(=S)N3 | 194.303 | 56.4164 | 1.1874 | 1 | 2 | 27 | 24.06 |
CC1=COC(=C(N)O1)S(=O)(=O)C#C | C#CS(=O)(=O)C1=C(N)OC(C)=CO1 | false | CCC(C)(C)C1CCC(C)CC1C | C1=COC=CO1 | 201.203 | 44.8932 | -0.0147 | 5 | 1 | 20 | 78.62 |
CC1(C)CCC1N(N1CC1)C(N)=S | CC1(C)CCC1N(C(N)=S)N1CC1 | false | CC(C)C(C1CC1)C1CCC1(C)C | C1CC(NN2CC2)C1 | 199.323 | 57.0004 | 0.9512 | 2 | 1 | 30 | 32.27 |
CCOC1=CC(Cl)=C(NC=N)N1N | CCOc1cc(Cl)c(NC=N)n1N | false | CCCC1CC(C)C(CCC)C1C | c1cc[nH]c1 | 202.645 | 53.1678 | 1.27297 | 4 | 3 | 24 | 76.06 |
CC1=CC(=N)NC2=NN=C(S2)C#C1 | Cc1c#cc2nnc([nH]c(=N)c1)s2 | false | CC1CCC2CCC(CC(C)C1)C2 | N=c1ccc#cc2nnc([nH]1)s2 | 190.231 | 48.8434 | 0.96987 | 4 | 2 | 19 | 65.42 |
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